Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.8483 2.55418 0. C -4.08591 1.96561 -0.24714 C -5.24413 2.74285 -0.38153 C -5.15104 4.13745 -0.2527 C -3.90433 4.72073 0.00181 C -2.75667 3.94173 0.12401 H -6.62155 1.07702 -0.21127 H -1.96203 1.93364 0.09874 H -4.16115 0.88442 -0.33931 C -6.55416 2.05643 -0.69689 C -6.37168 5.03269 -0.3011 H -3.83578 5.8019 0.10559 H -1.79711 4.41398 0.31545 H -6.18052 5.9276 -0.90039 O -7.52424 4.43057 -0.91892 S -8.04051 3.00796 -0.16123 H -6.63937 5.35216 0.71439 H -6.69254 1.91073 -1.77612 O -9.50349 2.40578 -0.696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3961 estimate D2E/DX2 ! ! R3 R(1,8) 1.0864 estimate D2E/DX2 ! ! R4 R(2,3) 1.4013 estimate D2E/DX2 ! ! R5 R(2,9) 1.0877 estimate D2E/DX2 ! ! R6 R(3,4) 1.4036 estimate D2E/DX2 ! ! R7 R(3,10) 1.5122 estimate D2E/DX2 ! ! R8 R(4,5) 1.3997 estimate D2E/DX2 ! ! R9 R(4,11) 1.5145 estimate D2E/DX2 ! ! R10 R(5,6) 1.3924 estimate D2E/DX2 ! ! R11 R(5,12) 1.0883 estimate D2E/DX2 ! ! R12 R(6,13) 1.0865 estimate D2E/DX2 ! ! R13 R(7,10) 1.0953 estimate D2E/DX2 ! ! R14 R(10,16) 1.8443 estimate D2E/DX2 ! ! R15 R(10,18) 1.0978 estimate D2E/DX2 ! ! R16 R(11,14) 1.0939 estimate D2E/DX2 ! ! R17 R(11,15) 1.4397 estimate D2E/DX2 ! ! R18 R(11,17) 1.0977 estimate D2E/DX2 ! ! R19 R(15,16) 1.6925 estimate D2E/DX2 ! ! R20 R(16,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.6149 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9823 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.4024 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1422 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7778 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.08 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1745 estimate D2E/DX2 ! ! A8 A(2,3,10) 118.9634 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.8432 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.3267 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.0674 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.5116 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1263 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.1708 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.703 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.6127 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.3727 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0146 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.5151 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.7904 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.991 estimate D2E/DX2 ! ! A22 A(7,10,16) 106.4386 estimate D2E/DX2 ! ! A23 A(7,10,18) 108.0263 estimate D2E/DX2 ! ! A24 A(16,10,18) 104.6202 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.1158 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.3131 estimate D2E/DX2 ! ! A27 A(4,11,17) 109.8166 estimate D2E/DX2 ! ! A28 A(14,11,15) 104.298 estimate D2E/DX2 ! ! A29 A(14,11,17) 108.1401 estimate D2E/DX2 ! ! A30 A(15,11,17) 108.8745 estimate D2E/DX2 ! ! A31 A(11,15,16) 113.8058 estimate D2E/DX2 ! ! A32 A(10,16,15) 93.3137 estimate D2E/DX2 ! ! A33 A(10,16,19) 115.2746 estimate D2E/DX2 ! ! A34 A(15,16,19) 115.2746 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3554 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6963 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.8674 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0809 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1296 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9145 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.6467 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.3092 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.5394 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.906 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.5119 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.0427 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.2388 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.1778 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.16 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 5.4234 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.1852 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 155.5975 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -86.0085 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -146.4128 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -26.0004 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 92.3936 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2416 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7331 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 176.7859 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -3.1887 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -137.5061 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -19.797 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 102.8953 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 46.0492 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 163.7583 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -73.5494 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.4287 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.6152 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.5458 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.4103 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 50.9295 estimate D2E/DX2 ! ! D38 D(3,10,16,19) 170.9482 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 174.1565 estimate D2E/DX2 ! ! D40 D(7,10,16,19) -65.8248 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -71.6133 estimate D2E/DX2 ! ! D42 D(18,10,16,19) 48.4054 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 58.8337 estimate D2E/DX2 ! ! D44 D(14,11,15,16) -179.6262 estimate D2E/DX2 ! ! D45 D(17,11,15,16) -64.369 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -68.9484 estimate D2E/DX2 ! ! D47 D(11,15,16,19) 171.0328 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848297 2.554180 0.000000 2 6 0 -4.085907 1.965611 -0.247142 3 6 0 -5.244127 2.742854 -0.381533 4 6 0 -5.151036 4.137446 -0.252698 5 6 0 -3.904326 4.720733 0.001809 6 6 0 -2.756666 3.941735 0.124007 7 1 0 -6.621546 1.077025 -0.211274 8 1 0 -1.962029 1.933645 0.098741 9 1 0 -4.161148 0.884425 -0.339307 10 6 0 -6.554155 2.056427 -0.696889 11 6 0 -6.371682 5.032688 -0.301103 12 1 0 -3.835783 5.801899 0.105589 13 1 0 -1.797110 4.413984 0.315454 14 1 0 -6.180518 5.927605 -0.900391 15 8 0 -7.524238 4.430566 -0.918921 16 16 0 -8.040509 3.007962 -0.161227 17 1 0 -6.639369 5.352161 0.714388 18 1 0 -6.692537 1.910733 -1.776121 19 8 0 -9.503485 2.405784 -0.696001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392541 0.000000 3 C 2.433345 1.401300 0.000000 4 C 2.805921 2.418966 1.403621 0.000000 5 C 2.410218 2.772300 2.419509 1.399744 0.000000 6 C 1.396096 2.410332 2.807196 2.431711 1.392442 7 H 4.057589 2.687068 2.168238 3.395628 4.550307 8 H 1.086409 2.152095 3.414330 3.892302 3.398496 9 H 2.150997 1.087713 2.151368 3.401400 3.859997 10 C 3.803524 2.510531 1.512219 2.548860 3.822080 11 C 4.318322 3.825525 2.553662 1.514522 2.505378 12 H 3.396168 3.860581 3.402716 2.151433 1.088296 13 H 2.159485 3.398476 3.893635 3.412930 2.152400 14 H 4.826427 4.528965 3.359863 2.164257 2.729754 15 O 5.121490 4.283621 2.887224 2.482309 3.746425 16 S 5.214497 4.090569 2.817547 3.103732 4.479752 17 H 4.765635 4.348957 3.155349 2.150796 2.896020 18 H 4.283318 3.022467 2.176050 3.107297 4.339499 19 O 6.693128 5.453932 4.284231 4.705208 6.098894 6 7 8 9 10 6 C 0.000000 7 H 4.822476 0.000000 8 H 2.159748 4.747737 0.000000 9 H 3.396229 2.471244 2.475656 0.000000 10 C 4.318470 1.095259 4.662159 2.688482 0.000000 11 C 3.799900 3.964564 5.404533 4.700639 3.008001 12 H 2.150591 5.494116 4.298184 4.948267 4.697029 13 H 1.086471 5.889645 2.495244 4.298276 5.404849 14 H 4.088500 4.919097 5.894542 5.461349 3.894488 15 O 4.904732 3.544271 6.181296 4.921528 2.574276 16 S 5.373294 2.396764 6.178160 4.426123 1.844343 17 H 4.172917 4.374238 5.826043 5.216562 3.586199 18 H 4.819392 1.774501 5.088550 3.086369 1.097779 19 O 6.967864 3.210317 7.597900 5.566177 2.969949 11 12 13 14 15 11 C 0.000000 12 H 2.681020 0.000000 13 H 4.657214 2.475185 0.000000 14 H 1.093877 2.554521 4.794121 0.000000 15 O 1.439665 4.066310 5.858665 2.011729 0.000000 16 S 2.627559 5.055393 6.417488 3.539809 1.692465 17 H 1.097698 2.903962 4.948414 1.774596 2.073651 18 H 3.467741 5.181028 5.882700 4.142985 2.788562 19 O 4.106672 6.655748 8.027710 4.846350 2.840221 16 17 18 19 16 S 0.000000 17 H 2.867955 0.000000 18 H 2.372514 4.248398 0.000000 19 O 1.670000 4.344363 3.051748 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 -3.051069 -1.028870 -0.048948 2 6 0 -1.751048 -1.516419 0.057887 3 6 0 -0.653059 -0.647282 0.109505 4 6 0 -0.872619 0.737348 0.040631 5 6 0 -2.181952 1.219066 -0.072856 6 6 0 -3.268130 0.348740 -0.113412 7 1 0 0.833333 -2.184104 -0.251154 8 1 0 -3.888728 -1.719733 -0.085305 9 1 0 -1.578539 -2.589403 0.103314 10 6 0 0.733503 -1.228029 0.273771 11 6 0 0.269172 1.731744 0.005038 12 1 0 -2.348952 2.292927 -0.130475 13 1 0 -4.277367 0.742596 -0.195500 14 1 0 0.064649 2.589928 0.651766 15 8 0 1.522215 1.213044 0.488225 16 16 0 2.077056 -0.138518 -0.366098 17 1 0 0.409057 2.101246 -1.019092 18 1 0 0.988311 -1.391602 1.328965 19 8 0 3.629854 -0.628463 0.004943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007714 0.6341096 0.5191523 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 686.6134935798 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= 4.10D-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=151355679. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.211147456 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0070 ********************************************************************** 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 -- -89.02105 -19.18920 -19.13891 -10.26694 -10.23661 Alpha occ. eigenvalues -- -10.22771 -10.22033 -10.21124 -10.21024 -10.20915 Alpha occ. eigenvalues -- -10.20848 -8.06320 -6.02876 -6.02584 -6.01985 Alpha occ. eigenvalues -- -1.06361 -0.94022 -0.88130 -0.80990 -0.78928 Alpha occ. eigenvalues -- -0.75197 -0.69000 -0.65830 -0.62431 -0.57795 Alpha occ. eigenvalues -- -0.53407 -0.50742 -0.49161 -0.48419 -0.47385 Alpha occ. eigenvalues -- -0.44964 -0.43709 -0.43352 -0.42002 -0.39504 Alpha occ. eigenvalues -- -0.38460 -0.36708 -0.36154 -0.33339 -0.30139 Alpha occ. eigenvalues -- -0.27941 -0.26718 -0.26046 -0.23204 Alpha virt. eigenvalues -- -0.02907 -0.02631 -0.01481 0.01182 0.06152 Alpha virt. eigenvalues -- 0.08336 0.10018 0.10707 0.11179 0.13033 Alpha virt. eigenvalues -- 0.13911 0.15611 0.16454 0.18198 0.19215 Alpha virt. eigenvalues -- 0.23031 0.23655 0.29080 0.30176 0.30597 Alpha virt. eigenvalues -- 0.33235 0.34014 0.36813 0.39321 0.41699 Alpha virt. eigenvalues -- 0.46460 0.48023 0.49604 0.50493 0.51486 Alpha virt. eigenvalues -- 0.53456 0.54559 0.55594 0.58071 0.58854 Alpha virt. eigenvalues -- 0.59422 0.59696 0.60343 0.62448 0.63801 Alpha virt. eigenvalues -- 0.66118 0.67451 0.68913 0.70444 0.74977 Alpha virt. eigenvalues -- 0.76789 0.80283 0.81225 0.82092 0.82657 Alpha virt. eigenvalues -- 0.83722 0.84401 0.86456 0.87123 0.89189 Alpha virt. eigenvalues -- 0.90337 0.90976 0.93425 0.95041 0.95783 Alpha virt. eigenvalues -- 0.99045 1.01113 1.01622 1.03383 1.04328 Alpha virt. eigenvalues -- 1.08332 1.10006 1.11364 1.15224 1.16540 Alpha virt. eigenvalues -- 1.17689 1.21265 1.23112 1.24102 1.32783 Alpha virt. eigenvalues -- 1.34458 1.42000 1.42628 1.43490 1.45639 Alpha virt. eigenvalues -- 1.47177 1.48536 1.56572 1.59021 1.61376 Alpha virt. eigenvalues -- 1.68433 1.74605 1.76775 1.77735 1.81806 Alpha virt. eigenvalues -- 1.84230 1.85007 1.85290 1.87403 1.89465 Alpha virt. eigenvalues -- 1.90287 1.90826 1.93557 1.96055 1.97658 Alpha virt. eigenvalues -- 2.00371 2.01943 2.06084 2.07511 2.12250 Alpha virt. eigenvalues -- 2.14571 2.15867 2.19629 2.20994 2.24498 Alpha virt. eigenvalues -- 2.24893 2.26332 2.30092 2.32299 2.35444 Alpha virt. eigenvalues -- 2.38178 2.44039 2.48317 2.53501 2.59300 Alpha virt. eigenvalues -- 2.62511 2.64008 2.71878 2.71964 2.75892 Alpha virt. eigenvalues -- 2.78724 2.87328 2.92630 3.08731 3.38927 Alpha virt. eigenvalues -- 3.67539 3.90850 3.97451 4.07203 4.09971 Alpha virt. eigenvalues -- 4.11268 4.23117 4.25949 4.37174 4.40102 Alpha virt. eigenvalues -- 4.70712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.853006 0.534061 -0.021157 -0.043970 -0.025048 0.540244 2 C 0.534061 4.968388 0.518248 -0.019166 -0.061955 -0.024718 3 C -0.021157 0.518248 4.824308 0.548223 -0.019990 -0.042032 4 C -0.043970 -0.019166 0.548223 4.872377 0.464461 -0.012354 5 C -0.025048 -0.061955 -0.019990 0.464461 5.021097 0.522517 6 C 0.540244 -0.024718 -0.042032 -0.012354 0.522517 4.857313 7 H 0.000115 -0.004888 -0.032907 0.003740 -0.000041 -0.000004 8 H 0.358954 -0.039637 0.003966 0.000961 0.004418 -0.040903 9 H -0.041153 0.354144 -0.044074 0.005246 0.000710 0.004515 10 C 0.006642 -0.061800 0.198505 -0.044619 0.013133 -0.000405 11 C 0.000011 0.008806 -0.038730 0.302140 -0.064043 0.005252 12 H 0.004652 0.000674 0.004382 -0.051810 0.360786 -0.041324 13 H -0.041004 0.004505 0.000903 0.003619 -0.039236 0.358897 14 H 0.000008 -0.000083 0.002058 -0.039347 -0.001558 0.000047 15 O 0.000001 0.000086 -0.017012 -0.017942 0.002724 -0.000060 16 S -0.000330 0.001555 0.025217 -0.024044 -0.002117 0.000077 17 H 0.000061 -0.000293 -0.004354 -0.040720 0.000158 -0.000297 18 H -0.000179 -0.003573 -0.019730 -0.002652 -0.000304 0.000058 19 O 0.000000 -0.000007 0.000883 0.000044 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000115 0.358954 -0.041153 0.006642 0.000011 0.004652 2 C -0.004888 -0.039637 0.354144 -0.061800 0.008806 0.000674 3 C -0.032907 0.003966 -0.044074 0.198505 -0.038730 0.004382 4 C 0.003740 0.000961 0.005246 -0.044619 0.302140 -0.051810 5 C -0.000041 0.004418 0.000710 0.013133 -0.064043 0.360786 6 C -0.000004 -0.040903 0.004515 -0.000405 0.005252 -0.041324 7 H 0.530464 -0.000008 0.004815 0.347921 0.000024 0.000003 8 H -0.000008 0.582392 -0.005436 -0.000178 0.000007 -0.000188 9 H 0.004815 -0.005436 0.592135 -0.008387 -0.000157 0.000019 10 C 0.347921 -0.000178 -0.008387 5.917551 -0.030774 -0.000146 11 C 0.000024 0.000007 -0.000157 -0.030774 5.005776 -0.006656 12 H 0.000003 -0.000188 0.000019 -0.000146 -0.006656 0.596579 13 H 0.000000 -0.005028 -0.000182 0.000008 -0.000141 -0.005295 14 H 0.000006 0.000000 0.000003 -0.000236 0.372864 0.003631 15 O 0.002589 0.000000 0.000004 0.000155 0.209594 0.000059 16 S -0.024653 -0.000001 0.000326 -0.066908 -0.005481 -0.000010 17 H 0.000104 0.000000 0.000002 -0.000743 0.347476 0.001267 18 H -0.024463 0.000000 0.000605 0.317346 0.000936 0.000001 19 O 0.000465 0.000000 0.000000 -0.018161 0.000342 0.000000 13 14 15 16 17 18 1 C -0.041004 0.000008 0.000001 -0.000330 0.000061 -0.000179 2 C 0.004505 -0.000083 0.000086 0.001555 -0.000293 -0.003573 3 C 0.000903 0.002058 -0.017012 0.025217 -0.004354 -0.019730 4 C 0.003619 -0.039347 -0.017942 -0.024044 -0.040720 -0.002652 5 C -0.039236 -0.001558 0.002724 -0.002117 0.000158 -0.000304 6 C 0.358897 0.000047 -0.000060 0.000077 -0.000297 0.000058 7 H 0.000000 0.000006 0.002589 -0.024653 0.000104 -0.024463 8 H -0.005028 0.000000 0.000000 -0.000001 0.000000 0.000000 9 H -0.000182 0.000003 0.000004 0.000326 0.000002 0.000605 10 C 0.000008 -0.000236 0.000155 -0.066908 -0.000743 0.317346 11 C -0.000141 0.372864 0.209594 -0.005481 0.347476 0.000936 12 H -0.005295 0.003631 0.000059 -0.000010 0.001267 0.000001 13 H 0.582486 -0.000002 0.000000 0.000001 0.000003 0.000000 14 H -0.000002 0.546004 -0.030555 0.001447 -0.038644 0.000044 15 O 0.000000 -0.030555 8.490110 -0.038868 -0.038725 -0.001853 16 S 0.000001 0.001447 -0.038868 14.993439 0.007757 -0.006376 17 H 0.000003 -0.038644 -0.038725 0.007757 0.593665 0.000038 18 H 0.000000 0.000044 -0.001853 -0.006376 0.000038 0.519836 19 O 0.000000 -0.000020 -0.012794 0.286894 -0.000066 0.000264 19 1 C 0.000000 2 C -0.000007 3 C 0.000883 4 C 0.000044 5 C 0.000000 6 C 0.000000 7 H 0.000465 8 H 0.000000 9 H 0.000000 10 C -0.018161 11 C 0.000342 12 H 0.000000 13 H 0.000000 14 H -0.000020 15 O -0.012794 16 S 0.286894 17 H -0.000066 18 H 0.000264 19 O 8.303621 Mulliken charges: 1 1 C -0.124916 2 C -0.174346 3 C 0.113293 4 C 0.095814 5 C -0.175713 6 C -0.126822 7 H 0.196715 8 H 0.140680 9 H 0.136863 10 C -0.568906 11 C -0.107246 12 H 0.133374 13 H 0.140464 14 H 0.184333 15 O -0.547512 16 S 0.852076 17 H 0.173311 18 H 0.220002 19 O -0.561465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015765 2 C -0.037483 3 C 0.113293 4 C 0.095814 5 C -0.042339 6 C 0.013643 10 C -0.152189 11 C 0.250399 15 O -0.547512 16 S 0.852076 19 O -0.561465 Electronic spatial extent (au): = 2066.4586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7743 Y= 0.1611 Z= -0.4545 Tot= 5.7944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5422 YY= -61.6597 ZZ= -72.2969 XY= 0.8572 XZ= -0.6406 YZ= -1.1518 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7092 YY= 11.1732 ZZ= 0.5360 XY= 0.8572 XZ= -0.6406 YZ= -1.1518 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.5269 YYY= 3.7232 ZZZ= 2.8783 XYY= -3.0849 XXY= 8.8506 XXZ= -4.1696 XZZ= 13.8410 YZZ= 0.9511 YYZ= -0.6753 XYZ= -1.4609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2135.8133 YYYY= -536.9270 ZZZZ= -108.1964 XXXY= 48.0077 XXXZ= 6.1300 YYYX= -2.5650 YYYZ= 5.4111 ZZZX= 2.6425 ZZZY= 0.0005 XXYY= -415.9339 XXZZ= -370.9431 YYZZ= -116.2970 XXYZ= -3.0857 YYXZ= -2.6447 ZZXY= -3.7685 N-N= 6.866134935798D+02 E-N=-3.389311391079D+03 KE= 8.522570391292D+02 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 -0.000489720 0.000118841 -0.000248341 2 6 -0.000624436 -0.001741845 0.000422243 3 6 -0.003273968 0.005568162 0.001355987 4 6 0.000782687 -0.000567151 0.001101324 5 6 0.000401931 0.000536233 -0.000344307 6 6 -0.000046042 0.000331330 0.000177020 7 1 -0.000792454 0.000285793 -0.000378739 8 1 -0.000222232 -0.000008181 -0.000128176 9 1 0.000009692 0.000103173 -0.000089276 10 6 -0.012255919 -0.009916253 -0.015983392 11 6 -0.004780450 -0.005159795 0.002211208 12 1 0.000129141 -0.000033013 -0.000050496 13 1 -0.000117778 -0.000027940 -0.000009995 14 1 -0.000749554 -0.000181531 -0.000211918 15 8 -0.006271637 0.001977978 -0.019520120 16 16 -0.075585557 -0.028897974 0.016526974 17 1 0.000238001 0.001384557 0.001445658 18 1 0.002824759 -0.001946226 -0.000508148 19 8 0.100823535 0.038173843 0.014232495 ------------------------------------------------------------------- Cartesian Forces: Max 0.100823535 RMS 0.018589422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106647517 RMS 0.011821336 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00692 0.01111 0.01391 0.01587 0.02119 Eigenvalues --- 0.02127 0.02137 0.02161 0.02161 0.02173 Eigenvalues --- 0.02319 0.04561 0.04988 0.05559 0.06549 Eigenvalues --- 0.07364 0.10069 0.10697 0.11937 0.12132 Eigenvalues --- 0.14306 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18918 0.21318 0.22000 0.22578 0.22802 Eigenvalues --- 0.24143 0.24650 0.30151 0.30687 0.33929 Eigenvalues --- 0.33938 0.34212 0.34368 0.34975 0.35010 Eigenvalues --- 0.35078 0.35224 0.35231 0.38364 0.39757 Eigenvalues --- 0.40689 0.41841 0.44983 0.45842 0.46307 Eigenvalues --- 0.46749 RFO step: Lambda=-4.40202661D-02 EMin= 6.92454666D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.04969983 RMS(Int)= 0.00537007 Iteration 2 RMS(Cart)= 0.00483528 RMS(Int)= 0.00184499 Iteration 3 RMS(Cart)= 0.00001146 RMS(Int)= 0.00184498 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00184498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 -0.00038 0.00000 -0.00036 -0.00028 2.63124 R2 2.63824 0.00032 0.00000 0.00117 0.00128 2.63952 R3 2.05302 -0.00019 0.00000 -0.00044 -0.00044 2.05258 R4 2.64807 -0.00029 0.00000 -0.00080 -0.00082 2.64725 R5 2.05548 -0.00010 0.00000 -0.00022 -0.00022 2.05526 R6 2.65246 0.00167 0.00000 0.00069 -0.00029 2.65217 R7 2.85768 -0.00033 0.00000 -0.00132 -0.00135 2.85633 R8 2.64513 0.00035 0.00000 0.00032 0.00023 2.64537 R9 2.86203 0.00145 0.00000 0.00149 0.00060 2.86264 R10 2.63133 -0.00025 0.00000 -0.00019 -0.00017 2.63117 R11 2.05658 -0.00003 0.00000 -0.00007 -0.00007 2.05651 R12 2.05313 -0.00012 0.00000 -0.00028 -0.00028 2.05286 R13 2.06974 -0.00038 0.00000 -0.00090 -0.00090 2.06884 R14 3.48530 -0.00441 0.00000 -0.01188 -0.01112 3.47419 R15 2.07450 0.00040 0.00000 0.00097 0.00097 2.07547 R16 2.06713 -0.00016 0.00000 -0.00039 -0.00039 2.06674 R17 2.72057 -0.00472 0.00000 -0.00943 -0.00942 2.71116 R18 2.07435 0.00168 0.00000 0.00406 0.00406 2.07841 R19 3.19830 0.00098 0.00000 0.00345 0.00416 3.20245 R20 3.15584 -0.10665 0.00000 -0.22327 -0.22327 2.93257 A1 2.08767 0.00050 0.00000 0.00195 0.00195 2.08962 A2 2.09409 -0.00041 0.00000 -0.00168 -0.00168 2.09241 A3 2.10142 -0.00010 0.00000 -0.00027 -0.00027 2.10115 A4 2.11433 -0.00045 0.00000 -0.00310 -0.00324 2.11109 A5 2.09052 0.00024 0.00000 0.00161 0.00168 2.09220 A6 2.07834 0.00021 0.00000 0.00148 0.00155 2.07989 A7 2.07999 0.00034 0.00000 0.00197 0.00201 2.08200 A8 2.07630 -0.00324 0.00000 -0.00484 -0.00436 2.07194 A9 2.12656 0.00291 0.00000 0.00276 0.00223 2.12880 A10 2.08264 -0.00040 0.00000 0.00084 0.00126 2.08390 A11 2.13048 0.00126 0.00000 -0.00364 -0.00519 2.12528 A12 2.06842 -0.00080 0.00000 0.00381 0.00478 2.07320 A13 2.11405 -0.00017 0.00000 -0.00232 -0.00258 2.11147 A14 2.07992 0.00021 0.00000 0.00173 0.00186 2.08178 A15 2.08921 -0.00004 0.00000 0.00059 0.00072 2.08993 A16 2.08764 0.00018 0.00000 0.00070 0.00063 2.08827 A17 2.10090 -0.00006 0.00000 -0.00023 -0.00020 2.10070 A18 2.09465 -0.00012 0.00000 -0.00047 -0.00044 2.09421 A19 1.94631 0.00377 0.00000 0.01125 0.01026 1.95656 A20 1.98602 -0.01363 0.00000 -0.04521 -0.04402 1.94200 A21 1.95461 0.00198 0.00000 0.00277 0.00315 1.95776 A22 1.85770 0.00218 0.00000 -0.00440 -0.00445 1.85326 A23 1.88542 -0.00196 0.00000 -0.00234 -0.00232 1.88309 A24 1.82597 0.00821 0.00000 0.04039 0.03955 1.86552 A25 1.93934 -0.00024 0.00000 -0.00243 -0.00185 1.93749 A26 1.99514 -0.00201 0.00000 -0.01346 -0.01373 1.98141 A27 1.91666 0.00157 0.00000 0.01071 0.01024 1.92690 A28 1.82034 -0.00060 0.00000 -0.00174 -0.00178 1.81856 A29 1.88740 -0.00051 0.00000 -0.00160 -0.00161 1.88579 A30 1.90022 0.00174 0.00000 0.00844 0.00861 1.90882 A31 1.98629 -0.01261 0.00000 -0.05125 -0.04988 1.93640 A32 1.62863 0.00642 0.00000 -0.01735 -0.02201 1.60662 A33 2.01192 -0.02699 0.00000 -0.13987 -0.14722 1.86470 A34 2.01192 -0.01374 0.00000 -0.11066 -0.12278 1.88914 D1 0.00620 0.00006 0.00000 -0.00150 -0.00143 0.00477 D2 -3.13629 0.00015 0.00000 -0.00164 -0.00169 -3.13798 D3 -3.13928 0.00001 0.00000 -0.00011 -0.00004 -3.13932 D4 0.00141 0.00010 0.00000 -0.00025 -0.00029 0.00112 D5 0.00226 -0.00020 0.00000 -0.00188 -0.00181 0.00045 D6 -3.14010 0.00003 0.00000 0.00205 0.00202 -3.13808 D7 -3.13543 -0.00014 0.00000 -0.00328 -0.00321 -3.13863 D8 0.00540 0.00009 0.00000 0.00066 0.00062 0.00602 D9 -0.00941 0.00011 0.00000 0.00245 0.00225 -0.00716 D10 3.10504 0.00050 0.00000 -0.00216 -0.00227 3.10278 D11 3.13307 0.00002 0.00000 0.00259 0.00250 3.13557 D12 -0.03565 0.00041 0.00000 -0.00202 -0.00202 -0.03767 D13 0.00417 -0.00014 0.00000 -0.00001 0.00017 0.00434 D14 -3.07488 -0.00110 0.00000 -0.01943 -0.01880 -3.09368 D15 -3.10948 -0.00044 0.00000 0.00485 0.00495 -3.10453 D16 0.09466 -0.00139 0.00000 -0.01456 -0.01403 0.08063 D17 0.61410 0.00096 0.00000 -0.00763 -0.00743 0.60667 D18 2.71569 -0.00315 0.00000 -0.03739 -0.03656 2.67913 D19 -1.50113 -0.00059 0.00000 -0.01456 -0.01404 -1.51518 D20 -2.55539 0.00131 0.00000 -0.01238 -0.01208 -2.56746 D21 -0.45379 -0.00280 0.00000 -0.04215 -0.04121 -0.49500 D22 1.61257 -0.00024 0.00000 -0.01932 -0.01870 1.59388 D23 0.00422 0.00001 0.00000 -0.00337 -0.00342 0.00080 D24 -3.13693 -0.00025 0.00000 -0.00549 -0.00542 3.14083 D25 3.08550 0.00100 0.00000 0.01509 0.01463 3.10013 D26 -0.05565 0.00075 0.00000 0.01297 0.01262 -0.04303 D27 -2.39993 0.00121 0.00000 0.02639 0.02598 -2.37395 D28 -0.34552 -0.00108 0.00000 0.01335 0.01331 -0.33221 D29 1.79586 0.00097 0.00000 0.02297 0.02250 1.81836 D30 0.80371 0.00025 0.00000 0.00722 0.00724 0.81095 D31 2.85812 -0.00204 0.00000 -0.00582 -0.00543 2.85269 D32 -1.28368 0.00001 0.00000 0.00381 0.00376 -1.27992 D33 -0.00748 0.00017 0.00000 0.00435 0.00426 -0.00322 D34 3.13488 -0.00006 0.00000 0.00043 0.00045 3.13532 D35 3.13367 0.00042 0.00000 0.00647 0.00627 3.13994 D36 -0.00716 0.00019 0.00000 0.00255 0.00246 -0.00470 D37 0.88889 0.01196 0.00000 0.09211 0.08880 0.97769 D38 2.98361 -0.00938 0.00000 -0.09346 -0.09025 2.89336 D39 3.03960 0.00957 0.00000 0.07419 0.07149 3.11109 D40 -1.14886 -0.01178 0.00000 -0.11137 -0.10756 -1.25642 D41 -1.24989 0.01190 0.00000 0.08752 0.08472 -1.16517 D42 0.84483 -0.00945 0.00000 -0.09804 -0.09433 0.75050 D43 1.02684 0.00290 0.00000 0.03879 0.03736 1.06421 D44 -3.13507 0.00104 0.00000 0.02682 0.02612 -3.10895 D45 -1.12345 0.00093 0.00000 0.02786 0.02720 -1.09625 D46 -1.20338 -0.01464 0.00000 -0.09859 -0.09593 -1.29930 D47 2.98509 0.01754 0.00000 0.11084 0.10541 3.09049 Item Value Threshold Converged? Maximum Force 0.106648 0.000450 NO RMS Force 0.011821 0.000300 NO Maximum Displacement 0.443614 0.001800 NO RMS Displacement 0.052685 0.001200 NO Predicted change in Energy=-2.503344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865581 2.550255 -0.005811 2 6 0 -4.103576 1.961838 -0.250542 3 6 0 -5.260304 2.742154 -0.375070 4 6 0 -5.165834 4.136088 -0.241869 5 6 0 -3.918018 4.719575 0.007379 6 6 0 -2.771725 3.937835 0.123762 7 1 0 -6.639907 1.068243 -0.222780 8 1 0 -1.979505 1.928720 0.085541 9 1 0 -4.179952 0.881359 -0.348496 10 6 0 -6.569093 2.055252 -0.691126 11 6 0 -6.388611 5.028033 -0.305124 12 1 0 -3.846920 5.800687 0.109601 13 1 0 -1.810591 4.408014 0.311524 14 1 0 -6.198532 5.910809 -0.922126 15 8 0 -7.521822 4.403189 -0.924570 16 16 0 -7.999558 3.024323 -0.062950 17 1 0 -6.666290 5.370040 0.702638 18 1 0 -6.719918 1.927708 -1.771510 19 8 0 -9.268735 2.443332 -0.741090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392394 0.000000 3 C 2.430613 1.400865 0.000000 4 C 2.803883 2.419883 1.403467 0.000000 5 C 2.411172 2.775981 2.420370 1.399867 0.000000 6 C 1.396774 2.412155 2.805621 2.429969 1.392354 7 H 4.060662 2.689286 2.174506 3.403664 4.560031 8 H 1.086177 2.150749 3.411375 3.890034 3.398943 9 H 2.151794 1.087595 2.151842 3.402439 3.863568 10 C 3.798774 2.506315 1.511507 2.549675 3.822921 11 C 4.317489 3.824384 2.550138 1.514842 2.509309 12 H 3.397301 3.864238 3.403995 2.152662 1.088259 13 H 2.159855 3.399629 3.891917 3.411428 2.151934 14 H 4.820946 4.520425 3.349614 2.163064 2.735647 15 O 5.094906 4.254282 2.859274 2.467408 3.735778 16 S 5.156135 4.042616 2.771380 3.049266 4.420157 17 H 4.785236 4.369428 3.169232 2.160115 2.908521 18 H 4.284994 3.026509 2.178036 3.103534 4.337005 19 O 6.446119 5.210695 4.036184 4.466368 5.862735 6 7 8 9 10 6 C 0.000000 7 H 4.828818 0.000000 8 H 2.160004 4.749192 0.000000 9 H 3.398260 2.470245 2.475342 0.000000 10 C 4.316035 1.094783 4.656558 2.683917 0.000000 11 C 3.801885 3.968610 5.403570 4.698399 3.003164 12 H 2.150921 5.505205 4.298831 4.951823 4.698901 13 H 1.086325 5.895918 2.495296 4.299627 5.402234 14 H 4.090172 4.912672 5.888345 5.449686 3.880205 15 O 4.886612 3.520248 6.153097 4.889094 2.544601 16 S 5.310329 2.387560 6.120737 4.388988 1.838460 17 H 4.189743 4.400290 5.847174 5.237844 3.597199 18 H 4.818806 1.773033 5.091183 3.093742 1.098292 19 O 6.722547 3.011686 7.353979 5.337565 2.727851 11 12 13 14 15 11 C 0.000000 12 H 2.688714 0.000000 13 H 4.660787 2.475266 0.000000 14 H 1.093671 2.570344 4.799407 0.000000 15 O 1.434682 4.065393 5.843467 2.005997 0.000000 16 S 2.582373 4.998237 6.352805 3.509085 1.694665 17 H 1.099845 2.913074 4.965509 1.775130 2.077148 18 H 3.445587 5.176163 5.881534 4.105897 2.736488 19 O 3.894337 6.433630 7.784079 4.634902 2.631807 16 17 18 19 16 S 0.000000 17 H 2.804659 0.000000 18 H 2.399838 4.239568 0.000000 19 O 1.551849 4.174050 2.797160 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 -3.020016 -1.011648 -0.042430 2 6 0 -1.723472 -1.508279 0.062890 3 6 0 -0.622248 -0.643687 0.109873 4 6 0 -0.833816 0.742022 0.040821 5 6 0 -2.140168 1.233113 -0.068274 6 6 0 -3.230147 0.367663 -0.108180 7 1 0 0.858657 -2.198060 -0.235552 8 1 0 -3.861393 -1.697783 -0.075335 9 1 0 -1.556861 -2.581966 0.110855 10 6 0 0.758809 -1.235152 0.275710 11 6 0 0.318687 1.724996 0.025083 12 1 0 -2.301997 2.307982 -0.120951 13 1 0 -4.237528 0.766464 -0.187195 14 1 0 0.122546 2.569911 0.691239 15 8 0 1.549836 1.171852 0.511516 16 16 0 2.045467 -0.136897 -0.444210 17 1 0 0.472074 2.119812 -0.989930 18 1 0 1.021524 -1.384862 1.331556 19 8 0 3.413881 -0.637516 0.089700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4892462 0.6625942 0.5404448 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 695.5246289213 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= 4.09D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001967 -0.000649 0.003826 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=151355679. 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) = -858.240259895 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0068 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 0.000178066 -0.000169440 0.000042246 2 6 0.001316762 0.000788718 0.000861654 3 6 0.000587050 -0.001387902 -0.000425250 4 6 0.001222157 0.000419977 0.001008132 5 6 0.000278199 -0.000292567 0.000033539 6 6 0.000054967 -0.000070859 -0.000048077 7 1 0.001418210 -0.000646883 0.000197061 8 1 0.000224826 0.000077796 -0.000001149 9 1 -0.000053237 0.000144160 -0.000111209 10 6 -0.003065371 -0.002333726 0.000733674 11 6 -0.002406622 0.000214536 -0.001843239 12 1 -0.000003137 -0.000042502 0.000044513 13 1 0.000067097 -0.000043687 0.000020494 14 1 0.000692309 0.000782189 0.000777067 15 8 -0.002394626 0.003323160 -0.003554180 16 16 -0.042794967 -0.026680465 -0.021766131 17 1 0.000885706 0.001024783 0.000489672 18 1 -0.003093445 0.001959657 0.001398047 19 8 0.046886057 0.022933057 0.022143134 ------------------------------------------------------------------- Cartesian Forces: Max 0.046886057 RMS 0.010526301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056608608 RMS 0.005733835 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-2.50D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2449D+00 Trust test= 1.16D+00 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.01119 0.01398 0.01588 0.02119 Eigenvalues --- 0.02127 0.02137 0.02161 0.02161 0.02173 Eigenvalues --- 0.02470 0.04902 0.05704 0.06395 0.06704 Eigenvalues --- 0.07430 0.09694 0.11544 0.12007 0.12442 Eigenvalues --- 0.14684 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.18312 0.20891 0.22002 0.22538 0.23089 Eigenvalues --- 0.24113 0.24742 0.25284 0.30122 0.30762 Eigenvalues --- 0.33939 0.33945 0.34217 0.34370 0.34861 Eigenvalues --- 0.35010 0.35078 0.35224 0.35231 0.38424 Eigenvalues --- 0.40738 0.41859 0.44972 0.45844 0.46308 Eigenvalues --- 0.46752 RFO step: Lambda=-8.49686196D-03 EMin= 7.31525125D-03 Quartic linear search produced a step of 0.32107. Iteration 1 RMS(Cart)= 0.02364004 RMS(Int)= 0.00108905 Iteration 2 RMS(Cart)= 0.00095509 RMS(Int)= 0.00056754 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00056754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00009 -0.00009 0.00002 -0.00004 2.63120 R2 2.63952 -0.00035 0.00041 -0.00200 -0.00153 2.63799 R3 2.05258 0.00014 -0.00014 0.00062 0.00048 2.05306 R4 2.64725 0.00109 -0.00026 0.00376 0.00347 2.65072 R5 2.05526 -0.00013 -0.00007 -0.00043 -0.00050 2.05476 R6 2.65217 0.00221 -0.00009 0.00645 0.00604 2.65821 R7 2.85633 0.00245 -0.00043 0.01068 0.01020 2.86653 R8 2.64537 0.00041 0.00007 0.00143 0.00147 2.64684 R9 2.86264 0.00259 0.00019 0.00994 0.00992 2.87255 R10 2.63117 0.00005 -0.00005 -0.00024 -0.00027 2.63090 R11 2.05651 -0.00004 -0.00002 -0.00013 -0.00015 2.05636 R12 2.05286 0.00004 -0.00009 0.00023 0.00014 2.05300 R13 2.06884 0.00058 -0.00029 0.00243 0.00214 2.07098 R14 3.47419 -0.00284 -0.00357 -0.01377 -0.01715 3.45704 R15 2.07547 -0.00118 0.00031 -0.00479 -0.00448 2.07100 R16 2.06674 0.00031 -0.00013 0.00129 0.00117 2.06790 R17 2.71116 0.00123 -0.00302 0.00541 0.00244 2.71359 R18 2.07841 0.00054 0.00130 0.00110 0.00240 2.08081 R19 3.20245 0.00347 0.00133 0.01424 0.01579 3.21824 R20 2.93257 -0.05661 -0.07169 -0.13645 -0.20813 2.72444 A1 2.08962 -0.00009 0.00063 -0.00244 -0.00181 2.08781 A2 2.09241 0.00024 -0.00054 0.00303 0.00249 2.09490 A3 2.10115 -0.00015 -0.00009 -0.00059 -0.00068 2.10047 A4 2.11109 0.00076 -0.00104 0.00664 0.00553 2.11662 A5 2.09220 -0.00030 0.00054 -0.00268 -0.00210 2.09010 A6 2.07989 -0.00046 0.00050 -0.00396 -0.00343 2.07647 A7 2.08200 -0.00099 0.00064 -0.00582 -0.00512 2.07688 A8 2.07194 0.00154 -0.00140 0.00449 0.00337 2.07531 A9 2.12880 -0.00055 0.00072 0.00157 0.00192 2.13072 A10 2.08390 -0.00039 0.00040 -0.00243 -0.00190 2.08200 A11 2.12528 0.00079 -0.00167 0.01009 0.00787 2.13315 A12 2.07320 -0.00039 0.00154 -0.00810 -0.00620 2.06700 A13 2.11147 0.00060 -0.00083 0.00507 0.00414 2.11562 A14 2.08178 -0.00029 0.00060 -0.00270 -0.00205 2.07973 A15 2.08993 -0.00031 0.00023 -0.00238 -0.00210 2.08783 A16 2.08827 0.00011 0.00020 -0.00104 -0.00085 2.08742 A17 2.10070 -0.00013 -0.00006 -0.00009 -0.00014 2.10056 A18 2.09421 0.00001 -0.00014 0.00113 0.00100 2.09521 A19 1.95656 -0.00043 0.00329 -0.00137 0.00158 1.95814 A20 1.94200 -0.00058 -0.01413 0.01658 0.00247 1.94447 A21 1.95776 0.00176 0.00101 0.01068 0.01154 1.96930 A22 1.85326 0.00151 -0.00143 0.02210 0.02069 1.87395 A23 1.88309 0.00043 -0.00075 0.00756 0.00692 1.89001 A24 1.86552 -0.00279 0.01270 -0.05773 -0.04512 1.82041 A25 1.93749 0.00019 -0.00059 -0.00677 -0.00727 1.93022 A26 1.98141 -0.00030 -0.00441 0.01025 0.00568 1.98709 A27 1.92690 -0.00097 0.00329 -0.00888 -0.00575 1.92115 A28 1.81856 0.00048 -0.00057 0.01413 0.01362 1.83218 A29 1.88579 -0.00062 -0.00052 -0.01236 -0.01299 1.87280 A30 1.90882 0.00129 0.00276 0.00378 0.00658 1.91540 A31 1.93640 -0.00177 -0.01602 0.01212 -0.00380 1.93261 A32 1.60662 0.00226 -0.00707 0.04244 0.03386 1.64048 A33 1.86470 -0.00123 -0.04727 0.04915 -0.00040 1.86430 A34 1.88914 -0.00293 -0.03942 0.03607 -0.00701 1.88214 D1 0.00477 0.00003 -0.00046 0.00160 0.00114 0.00590 D2 -3.13798 0.00013 -0.00054 0.00225 0.00168 -3.13629 D3 -3.13932 -0.00003 -0.00001 0.00003 0.00003 -3.13929 D4 0.00112 0.00007 -0.00009 0.00069 0.00058 0.00170 D5 0.00045 -0.00013 -0.00058 0.00036 -0.00021 0.00024 D6 -3.13808 -0.00004 0.00065 -0.00245 -0.00181 -3.13989 D7 -3.13863 -0.00007 -0.00103 0.00192 0.00090 -3.13774 D8 0.00602 0.00002 0.00020 -0.00089 -0.00070 0.00532 D9 -0.00716 0.00020 0.00072 0.00047 0.00115 -0.00601 D10 3.10278 0.00039 -0.00073 0.00886 0.00808 3.11085 D11 3.13557 0.00010 0.00080 -0.00018 0.00061 3.13618 D12 -0.03767 0.00030 -0.00065 0.00821 0.00753 -0.03014 D13 0.00434 -0.00033 0.00005 -0.00442 -0.00431 0.00003 D14 -3.09368 -0.00054 -0.00604 0.00762 0.00177 -3.09192 D15 -3.10453 -0.00057 0.00159 -0.01315 -0.01148 -3.11602 D16 0.08063 -0.00078 -0.00450 -0.00111 -0.00541 0.07522 D17 0.60667 -0.00067 -0.00238 -0.00210 -0.00440 0.60227 D18 2.67913 0.00056 -0.01174 0.03625 0.02479 2.70392 D19 -1.51518 -0.00220 -0.00451 -0.01870 -0.02319 -1.53837 D20 -2.56746 -0.00048 -0.00388 0.00640 0.00262 -2.56485 D21 -0.49500 0.00075 -0.01323 0.04475 0.03180 -0.46320 D22 1.59388 -0.00201 -0.00600 -0.01021 -0.01618 1.57770 D23 0.00080 0.00023 -0.00110 0.00641 0.00529 0.00609 D24 3.14083 0.00006 -0.00174 0.00608 0.00434 -3.13802 D25 3.10013 0.00047 0.00470 -0.00482 -0.00020 3.09992 D26 -0.04303 0.00029 0.00405 -0.00515 -0.00116 -0.04418 D27 -2.37395 -0.00089 0.00834 -0.03589 -0.02757 -2.40152 D28 -0.33221 -0.00034 0.00427 -0.01587 -0.01152 -0.34374 D29 1.81836 0.00039 0.00722 -0.01021 -0.00314 1.81523 D30 0.81095 -0.00110 0.00232 -0.02405 -0.02164 0.78931 D31 2.85269 -0.00055 -0.00174 -0.00403 -0.00560 2.84709 D32 -1.27992 0.00018 0.00121 0.00163 0.00279 -1.27713 D33 -0.00322 0.00000 0.00137 -0.00438 -0.00303 -0.00625 D34 3.13532 -0.00009 0.00014 -0.00159 -0.00144 3.13388 D35 3.13994 0.00018 0.00201 -0.00405 -0.00207 3.13787 D36 -0.00470 0.00009 0.00079 -0.00125 -0.00048 -0.00518 D37 0.97769 0.00048 0.02851 -0.06096 -0.03358 0.94411 D38 2.89336 -0.00204 -0.02898 -0.00149 -0.02952 2.86384 D39 3.11109 0.00058 0.02295 -0.03866 -0.01651 3.09459 D40 -1.25642 -0.00193 -0.03454 0.02081 -0.01245 -1.26887 D41 -1.16517 0.00049 0.02720 -0.04629 -0.02022 -1.18539 D42 0.75050 -0.00202 -0.03029 0.01318 -0.01616 0.73434 D43 1.06421 -0.00130 0.01200 -0.03163 -0.02003 1.04417 D44 -3.10895 -0.00091 0.00839 -0.02491 -0.01666 -3.12560 D45 -1.09625 -0.00080 0.00873 -0.03024 -0.02165 -1.11790 D46 -1.29930 -0.00045 -0.03080 0.06020 0.03026 -1.26904 D47 3.09049 0.00047 0.03384 -0.01265 0.01960 3.11010 Item Value Threshold Converged? Maximum Force 0.056609 0.000450 NO RMS Force 0.005734 0.000300 NO Maximum Displacement 0.176467 0.001800 NO RMS Displacement 0.024118 0.001200 NO Predicted change in Energy=-7.182374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.864006 2.551815 -0.008636 2 6 0 -4.100907 1.960290 -0.251277 3 6 0 -5.265280 2.732379 -0.376526 4 6 0 -5.174020 4.129999 -0.246004 5 6 0 -3.926284 4.714747 0.005071 6 6 0 -2.775977 3.939017 0.120329 7 1 0 -6.642181 1.049035 -0.208046 8 1 0 -1.974671 1.934499 0.082684 9 1 0 -4.172704 0.879579 -0.347173 10 6 0 -6.577889 2.035634 -0.680821 11 6 0 -6.396805 5.031093 -0.305156 12 1 0 -3.858656 5.795839 0.109003 13 1 0 -1.816709 4.413137 0.308160 14 1 0 -6.188461 5.923899 -0.902613 15 8 0 -7.536595 4.422804 -0.931953 16 16 0 -8.006283 3.016503 -0.094104 17 1 0 -6.665847 5.370029 0.707363 18 1 0 -6.755842 1.914336 -1.755376 19 8 0 -9.175353 2.482821 -0.747545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392373 0.000000 3 C 2.435994 1.402702 0.000000 4 C 2.807699 2.420586 1.406665 0.000000 5 C 2.409751 2.771866 2.422459 1.400647 0.000000 6 C 1.395963 2.410165 2.810600 2.433369 1.392210 7 H 4.070960 2.700060 2.181258 3.413104 4.567161 8 H 1.086431 2.152458 3.416957 3.894109 3.397733 9 H 2.150272 1.087330 2.151151 3.402660 3.859185 10 C 3.809358 2.515080 1.516902 2.558569 3.831331 11 C 4.326131 3.834564 2.563109 1.520089 2.509938 12 H 3.395123 3.860042 3.405748 2.152030 1.088180 13 H 2.159099 3.398086 3.896971 3.414499 2.152473 14 H 4.818936 4.526844 3.363752 2.162938 2.720915 15 O 5.117246 4.281501 2.885291 2.477503 3.741336 16 S 5.163938 4.048734 2.770124 3.047074 4.420436 17 H 4.786333 4.373126 3.177043 2.161512 2.903070 18 H 4.313220 3.051737 2.189108 3.112800 4.352915 19 O 6.354828 5.125360 3.935556 4.356077 5.753316 6 7 8 9 10 6 C 0.000000 7 H 4.838115 0.000000 8 H 2.159073 4.759645 0.000000 9 H 3.395521 2.479191 2.475678 0.000000 10 C 4.326575 1.095914 4.667203 2.689368 0.000000 11 C 3.805793 3.990792 5.412446 4.709931 3.024349 12 H 2.149444 5.511867 4.296514 4.947356 4.707142 13 H 1.086400 5.904983 2.493879 4.297232 5.412896 14 H 4.078138 4.944955 5.885757 5.460489 3.914006 15 O 4.899473 3.564594 6.177066 4.920586 2.584717 16 S 5.315366 2.396808 6.130442 4.396227 1.829385 17 H 4.186107 4.416959 5.848095 5.243276 3.612891 18 H 4.843235 1.776483 5.122349 3.118711 1.095923 19 O 6.620100 2.960365 7.269095 5.268507 2.636521 11 12 13 14 15 11 C 0.000000 12 H 2.683014 0.000000 13 H 4.662114 2.474081 0.000000 14 H 1.094287 2.543178 4.781274 0.000000 15 O 1.435971 4.061533 5.852783 2.017824 0.000000 16 S 2.587187 4.996876 6.357926 3.522941 1.703021 17 H 1.101116 2.901667 4.958744 1.768245 2.083938 18 H 3.456330 5.189957 5.907387 4.138323 2.753182 19 O 3.796015 6.322739 7.680512 4.559231 2.546187 16 17 18 19 16 S 0.000000 17 H 2.824571 0.000000 18 H 2.353338 4.244408 0.000000 19 O 1.441709 4.092719 2.681964 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 -3.024495 -0.995259 -0.035643 2 6 0 -1.731341 -1.501727 0.064084 3 6 0 -0.617187 -0.650576 0.106228 4 6 0 -0.818456 0.739976 0.038691 5 6 0 -2.122722 1.239157 -0.068643 6 6 0 -3.221674 0.385097 -0.102343 7 1 0 0.850768 -2.222255 -0.258219 8 1 0 -3.873112 -1.673009 -0.064569 9 1 0 -1.574985 -2.576725 0.111186 10 6 0 0.764566 -1.258301 0.255969 11 6 0 0.338131 1.726074 0.014414 12 1 0 -2.275760 2.315092 -0.124125 13 1 0 -4.225608 0.793191 -0.178752 14 1 0 0.127802 2.582064 0.662878 15 8 0 1.573970 1.183756 0.504932 16 16 0 2.055933 -0.157398 -0.427429 17 1 0 0.481563 2.115335 -1.005567 18 1 0 1.055739 -1.399758 1.302991 19 8 0 3.318245 -0.624031 0.089630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4864399 0.6709962 0.5449309 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 699.5577477659 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= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001140 0.000012 0.002539 Ang= 0.32 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=151355679. 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) = -858.242209047 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 -0.000098020 -0.000259905 0.000032411 2 6 -0.000235865 0.000590706 0.000611177 3 6 0.000848708 -0.001473777 -0.001309176 4 6 -0.000379912 -0.000392515 0.001119460 5 6 -0.000210642 -0.000080485 -0.000380121 6 6 -0.000022138 0.000176555 0.000150440 7 1 0.000166508 0.000698885 0.000370890 8 1 -0.000066487 -0.000046154 -0.000096411 9 1 -0.000062422 -0.000163977 -0.000146324 10 6 0.002998449 0.003749647 -0.002004069 11 6 -0.001007267 -0.000434995 -0.001828719 12 1 -0.000034438 0.000101617 -0.000052999 13 1 -0.000014268 0.000079084 0.000011595 14 1 -0.000129270 -0.000154753 -0.000191944 15 8 0.003134690 -0.000670259 -0.001918463 16 16 0.036814788 0.016085671 0.032937771 17 1 0.000160754 -0.000346023 0.000069181 18 1 0.000401888 -0.000329856 -0.001153534 19 8 -0.042265056 -0.017129464 -0.026221166 ------------------------------------------------------------------- Cartesian Forces: Max 0.042265056 RMS 0.009842339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052497021 RMS 0.005330638 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.95D-03 DEPred=-7.18D-03 R= 2.71D-01 Trust test= 2.71D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.01117 0.01394 0.01586 0.02119 Eigenvalues --- 0.02127 0.02137 0.02161 0.02161 0.02173 Eigenvalues --- 0.02419 0.04810 0.05643 0.06389 0.06734 Eigenvalues --- 0.07462 0.09754 0.11655 0.11992 0.12315 Eigenvalues --- 0.14672 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.18689 0.21991 0.22078 0.22587 0.23134 Eigenvalues --- 0.24287 0.24870 0.30132 0.30727 0.33935 Eigenvalues --- 0.33940 0.34215 0.34369 0.34726 0.35010 Eigenvalues --- 0.35078 0.35224 0.35231 0.38399 0.40741 Eigenvalues --- 0.41844 0.44980 0.45842 0.46308 0.46751 Eigenvalues --- 0.52665 RFO step: Lambda=-1.09772526D-03 EMin= 7.16754444D-03 Quartic linear search produced a step of -0.39370. Iteration 1 RMS(Cart)= 0.02363276 RMS(Int)= 0.00068345 Iteration 2 RMS(Cart)= 0.00075521 RMS(Int)= 0.00009706 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00009706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63120 -0.00012 0.00002 -0.00005 -0.00003 2.63117 R2 2.63799 0.00032 0.00060 -0.00025 0.00035 2.63834 R3 2.05306 -0.00004 -0.00019 0.00015 -0.00004 2.05302 R4 2.65072 -0.00056 -0.00137 0.00078 -0.00058 2.65014 R5 2.05476 0.00018 0.00020 0.00011 0.00031 2.05506 R6 2.65821 -0.00147 -0.00238 -0.00115 -0.00361 2.65460 R7 2.86653 -0.00132 -0.00401 0.00344 -0.00059 2.86594 R8 2.64684 -0.00035 -0.00058 -0.00001 -0.00060 2.64624 R9 2.87255 -0.00078 -0.00390 -0.00130 -0.00526 2.86729 R10 2.63090 -0.00001 0.00011 -0.00025 -0.00015 2.63075 R11 2.05636 0.00009 0.00006 0.00010 0.00016 2.05652 R12 2.05300 0.00002 -0.00006 0.00011 0.00005 2.05305 R13 2.07098 -0.00048 -0.00084 0.00006 -0.00078 2.07020 R14 3.45704 0.00301 0.00675 0.00394 0.01072 3.46776 R15 2.07100 0.00110 0.00176 0.00008 0.00184 2.07283 R16 2.06790 -0.00005 -0.00046 0.00042 -0.00004 2.06786 R17 2.71359 -0.00150 -0.00096 -0.00273 -0.00369 2.70990 R18 2.08081 -0.00008 -0.00095 0.00076 -0.00019 2.08062 R19 3.21824 0.00165 -0.00622 0.01143 0.00532 3.22357 R20 2.72444 0.05250 0.08194 0.00323 0.08517 2.80960 A1 2.08781 -0.00014 0.00071 -0.00094 -0.00023 2.08758 A2 2.09490 -0.00002 -0.00098 0.00096 -0.00002 2.09488 A3 2.10047 0.00016 0.00027 -0.00002 0.00025 2.10072 A4 2.11662 -0.00014 -0.00218 0.00286 0.00068 2.11730 A5 2.09010 0.00014 0.00083 -0.00080 0.00002 2.09012 A6 2.07647 0.00000 0.00135 -0.00206 -0.00072 2.07574 A7 2.07688 0.00037 0.00202 -0.00318 -0.00121 2.07566 A8 2.07531 0.00109 -0.00133 0.00180 0.00042 2.07574 A9 2.13072 -0.00147 -0.00076 0.00189 0.00106 2.13178 A10 2.08200 0.00026 0.00075 0.00134 0.00212 2.08412 A11 2.13315 -0.00046 -0.00310 -0.00065 -0.00382 2.12933 A12 2.06700 0.00023 0.00244 -0.00066 0.00182 2.06882 A13 2.11562 -0.00019 -0.00163 0.00099 -0.00066 2.11496 A14 2.07973 0.00004 0.00081 -0.00067 0.00015 2.07988 A15 2.08783 0.00014 0.00082 -0.00032 0.00051 2.08835 A16 2.08742 -0.00016 0.00033 -0.00110 -0.00078 2.08664 A17 2.10056 0.00016 0.00006 0.00055 0.00061 2.10117 A18 2.09521 0.00000 -0.00039 0.00056 0.00017 2.09538 A19 1.95814 -0.00053 -0.00062 -0.00951 -0.01016 1.94798 A20 1.94447 0.00286 -0.00097 0.02058 0.01978 1.96425 A21 1.96930 -0.00141 -0.00454 0.00605 0.00165 1.97095 A22 1.87395 -0.00214 -0.00815 0.00636 -0.00168 1.87226 A23 1.89001 0.00048 -0.00272 0.00495 0.00216 1.89217 A24 1.82041 0.00074 0.01776 -0.02973 -0.01218 1.80823 A25 1.93022 -0.00082 0.00286 -0.00541 -0.00248 1.92774 A26 1.98709 0.00049 -0.00224 0.00293 0.00081 1.98790 A27 1.92115 0.00039 0.00226 -0.00314 -0.00096 1.92020 A28 1.83218 0.00026 -0.00536 0.01019 0.00481 1.83699 A29 1.87280 0.00025 0.00511 -0.00933 -0.00418 1.86862 A30 1.91540 -0.00058 -0.00259 0.00452 0.00188 1.91728 A31 1.93261 0.00136 0.00149 0.01501 0.01674 1.94934 A32 1.64048 -0.00480 -0.01333 0.00249 -0.01104 1.62944 A33 1.86430 0.00099 0.00016 -0.00741 -0.00770 1.85660 A34 1.88214 -0.00186 0.00276 -0.04236 -0.03980 1.84234 D1 0.00590 -0.00015 -0.00045 0.00350 0.00307 0.00897 D2 -3.13629 -0.00018 -0.00066 -0.00215 -0.00283 -3.13913 D3 -3.13929 -0.00001 -0.00001 0.00501 0.00502 -3.13427 D4 0.00170 -0.00003 -0.00023 -0.00064 -0.00088 0.00081 D5 0.00024 -0.00004 0.00008 0.00242 0.00252 0.00276 D6 -3.13989 0.00014 0.00071 -0.00077 -0.00007 -3.13995 D7 -3.13774 -0.00018 -0.00035 0.00090 0.00057 -3.13717 D8 0.00532 0.00000 0.00027 -0.00229 -0.00202 0.00330 D9 -0.00601 0.00013 -0.00045 -0.00908 -0.00958 -0.01559 D10 3.11085 -0.00018 -0.00318 0.01372 0.01050 3.12135 D11 3.13618 0.00016 -0.00024 -0.00347 -0.00373 3.13246 D12 -0.03014 -0.00015 -0.00297 0.01933 0.01635 -0.01379 D13 0.00003 0.00007 0.00170 0.00871 0.01045 0.01048 D14 -3.09192 -0.00076 -0.00070 0.00797 0.00740 -3.08452 D15 -3.11602 0.00035 0.00452 -0.01485 -0.01029 -3.12630 D16 0.07522 -0.00047 0.00213 -0.01559 -0.01334 0.06188 D17 0.60227 -0.00070 0.00173 -0.00250 -0.00070 0.60157 D18 2.70392 -0.00180 -0.00976 0.01353 0.00391 2.70782 D19 -1.53837 0.00013 0.00913 -0.00636 0.00291 -1.53547 D20 -2.56485 -0.00100 -0.00103 0.02096 0.02002 -2.54483 D21 -0.46320 -0.00210 -0.01252 0.03699 0.02462 -0.43858 D22 1.57770 -0.00016 0.00637 0.01710 0.02362 1.60132 D23 0.00609 -0.00025 -0.00208 -0.00299 -0.00510 0.00099 D24 -3.13802 -0.00027 -0.00171 -0.00040 -0.00210 -3.14012 D25 3.09992 0.00052 0.00008 -0.00228 -0.00231 3.09761 D26 -0.04418 0.00050 0.00045 0.00031 0.00068 -0.04350 D27 -2.40152 0.00103 0.01085 -0.01694 -0.00617 -2.40769 D28 -0.34374 0.00110 0.00454 -0.00578 -0.00123 -0.34497 D29 1.81523 0.00099 0.00124 -0.00011 0.00109 1.81632 D30 0.78931 0.00021 0.00852 -0.01773 -0.00921 0.78009 D31 2.84709 0.00028 0.00220 -0.00657 -0.00427 2.84282 D32 -1.27713 0.00017 -0.00110 -0.00090 -0.00195 -1.27908 D33 -0.00625 0.00024 0.00119 -0.00264 -0.00147 -0.00772 D34 3.13388 0.00007 0.00057 0.00053 0.00111 3.13499 D35 3.13787 0.00026 0.00082 -0.00524 -0.00448 3.13339 D36 -0.00518 0.00008 0.00019 -0.00206 -0.00190 -0.00708 D37 0.94411 0.00138 0.01322 -0.04399 -0.03075 0.91336 D38 2.86384 -0.00208 0.01162 -0.08942 -0.07783 2.78601 D39 3.09459 0.00108 0.00650 -0.03858 -0.03203 3.06255 D40 -1.26887 -0.00238 0.00490 -0.08401 -0.07911 -1.34798 D41 -1.18539 0.00106 0.00796 -0.04402 -0.03586 -1.22125 D42 0.73434 -0.00240 0.00636 -0.08945 -0.08294 0.65140 D43 1.04417 0.00191 0.00789 0.00241 0.01014 1.05431 D44 -3.12560 0.00135 0.00656 0.00432 0.01081 -3.11479 D45 -1.11790 0.00150 0.00852 0.00091 0.00935 -1.10855 D46 -1.26904 -0.00037 -0.01191 0.02715 0.01529 -1.25375 D47 3.11010 0.00067 -0.00772 0.04200 0.03388 -3.13921 Item Value Threshold Converged? Maximum Force 0.052497 0.000450 NO RMS Force 0.005331 0.000300 NO Maximum Displacement 0.185723 0.001800 NO RMS Displacement 0.023718 0.001200 NO Predicted change in Energy=-2.725461D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860504 2.554034 -0.014784 2 6 0 -4.098895 1.962923 -0.250645 3 6 0 -5.262815 2.734974 -0.376890 4 6 0 -5.170528 4.130258 -0.242732 5 6 0 -3.922322 4.716680 0.000206 6 6 0 -2.771057 3.941718 0.109985 7 1 0 -6.630828 1.058860 -0.169100 8 1 0 -1.971074 1.936340 0.072707 9 1 0 -4.171642 0.882058 -0.345934 10 6 0 -6.579130 2.036920 -0.659866 11 6 0 -6.394411 5.025647 -0.293710 12 1 0 -3.855594 5.797847 0.104841 13 1 0 -1.811000 4.416344 0.292587 14 1 0 -6.187417 5.922838 -0.884993 15 8 0 -7.533604 4.417463 -0.917212 16 16 0 -8.027655 3.009279 -0.090887 17 1 0 -6.658389 5.361315 0.721121 18 1 0 -6.766997 1.897222 -1.731488 19 8 0 -9.200610 2.494733 -0.845825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392357 0.000000 3 C 2.436177 1.402394 0.000000 4 C 2.805825 2.417810 1.404754 0.000000 5 C 2.409299 2.770792 2.422041 1.400332 0.000000 6 C 1.396150 2.410154 2.811073 2.432574 1.392131 7 H 4.058905 2.689733 2.173476 3.401674 4.554594 8 H 1.086410 2.152414 3.416944 3.892208 3.397487 9 H 2.150406 1.087492 2.150561 3.399886 3.858277 10 C 3.809426 2.514856 1.516589 2.557386 3.830854 11 C 4.321478 3.827732 2.556289 1.517303 2.508599 12 H 3.395119 3.859043 3.404927 2.151909 1.088266 13 H 2.159660 3.398359 3.897465 3.413919 2.152527 14 H 4.813985 4.521642 3.357907 2.158681 2.714599 15 O 5.111224 4.273910 2.877361 2.474174 3.737987 16 S 5.187725 4.068849 2.793096 3.072918 4.447165 17 H 4.779782 4.363990 3.170319 2.158296 2.901953 18 H 4.317310 3.052209 2.190737 3.122748 4.363517 19 O 6.394614 5.163773 3.972889 4.390925 5.789053 6 7 8 9 10 6 C 0.000000 7 H 4.825619 0.000000 8 H 2.159376 4.747816 0.000000 9 H 3.395735 2.471867 2.475736 0.000000 10 C 4.326933 1.095503 4.667008 2.688543 0.000000 11 C 3.803494 3.975780 5.407771 4.702421 3.016733 12 H 2.149758 5.498634 4.296939 4.946520 4.706060 13 H 1.086427 5.892080 2.494872 4.297850 5.413307 14 H 4.072632 4.936335 5.881063 5.455584 3.912094 15 O 4.895234 3.557372 6.170710 4.912051 2.577641 16 S 5.342435 2.400287 6.153059 4.411230 1.835059 17 H 4.183310 4.393675 5.841388 5.233188 3.600695 18 H 4.851651 1.778328 5.124210 3.112264 1.096897 19 O 6.659315 3.020507 7.309014 5.304821 2.667644 11 12 13 14 15 11 C 0.000000 12 H 2.683418 0.000000 13 H 4.660757 2.474705 0.000000 14 H 1.094264 2.536295 4.775903 0.000000 15 O 1.434016 4.059287 5.849087 2.019755 0.000000 16 S 2.602761 5.022004 6.385428 3.536370 1.705838 17 H 1.101017 2.902761 4.957196 1.765425 2.083505 18 H 3.463101 5.202235 5.916482 4.154281 2.757236 19 O 3.819046 6.354803 7.719774 4.564293 2.545760 16 17 18 19 16 S 0.000000 17 H 2.840128 0.000000 18 H 2.348936 4.245825 0.000000 19 O 1.486778 4.139505 2.657798 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 -3.030845 -0.997774 -0.027529 2 6 0 -1.735832 -1.501992 0.058285 3 6 0 -0.623141 -0.649483 0.101362 4 6 0 -0.827940 0.738788 0.037386 5 6 0 -2.133080 1.237847 -0.054690 6 6 0 -3.231323 0.382802 -0.082782 7 1 0 0.832451 -2.209315 -0.313574 8 1 0 -3.878232 -1.677176 -0.052715 9 1 0 -1.576821 -2.577021 0.099133 10 6 0 0.761636 -1.256085 0.221649 11 6 0 0.327748 1.721411 0.004998 12 1 0 -2.287099 2.313963 -0.105415 13 1 0 -4.236418 0.789997 -0.148356 14 1 0 0.118903 2.578766 0.652100 15 8 0 1.565227 1.178861 0.485297 16 16 0 2.071272 -0.157694 -0.446058 17 1 0 0.461862 2.112048 -1.015617 18 1 0 1.067673 -1.419434 1.262246 19 8 0 3.349023 -0.609086 0.165585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4943992 0.6646117 0.5412603 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 697.1731025809 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000197 0.000186 -0.000914 Ang= -0.11 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=151355679. 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) = -858.244490495 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000152142 -0.000102202 -0.000249651 2 6 -0.000108826 -0.000256150 -0.000290704 3 6 -0.000166042 -0.000943735 0.001245024 4 6 -0.000006502 -0.000093789 0.000469432 5 6 0.000075117 0.000014903 -0.000142421 6 6 -0.000101474 0.000116714 0.000282404 7 1 -0.000244775 0.000048280 -0.000081523 8 1 -0.000108906 -0.000066256 -0.000010156 9 1 0.000041706 -0.000131551 0.000037294 10 6 0.001365718 0.001813283 -0.001710994 11 6 -0.000886079 0.000323426 -0.000701807 12 1 -0.000022591 0.000043650 -0.000124409 13 1 -0.000024830 0.000026030 -0.000016546 14 1 -0.000686633 -0.000172940 -0.000651043 15 8 0.002738046 0.000108578 0.000431410 16 16 -0.003312781 -0.000274759 -0.000207134 17 1 -0.000041046 -0.000234505 0.000304992 18 1 0.000376389 -0.000137507 -0.000254418 19 8 0.001265652 -0.000081472 0.001670251 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312781 RMS 0.000807416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001819137 RMS 0.000453453 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.28D-03 DEPred=-2.73D-03 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 8.4853D-01 5.7831D-01 Trust test= 8.37D-01 RLast= 1.93D-01 DXMaxT set to 5.78D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.01108 0.01392 0.01590 0.02118 Eigenvalues --- 0.02127 0.02137 0.02161 0.02162 0.02173 Eigenvalues --- 0.02319 0.04495 0.05593 0.06313 0.06728 Eigenvalues --- 0.07438 0.09908 0.11668 0.12016 0.12772 Eigenvalues --- 0.14921 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.18712 0.21999 0.22351 0.22593 0.23309 Eigenvalues --- 0.24343 0.24797 0.30122 0.30714 0.33931 Eigenvalues --- 0.33940 0.34216 0.34369 0.34616 0.35010 Eigenvalues --- 0.35078 0.35224 0.35231 0.38349 0.40738 Eigenvalues --- 0.41840 0.44984 0.45842 0.46307 0.46751 Eigenvalues --- 0.63045 RFO step: Lambda=-3.21708223D-04 EMin= 6.83293954D-03 Quartic linear search produced a step of -0.06988. Iteration 1 RMS(Cart)= 0.02432806 RMS(Int)= 0.00033253 Iteration 2 RMS(Cart)= 0.00045340 RMS(Int)= 0.00009465 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63117 -0.00021 0.00000 -0.00033 -0.00031 2.63086 R2 2.63834 0.00033 -0.00002 0.00093 0.00093 2.63927 R3 2.05302 -0.00005 0.00000 -0.00013 -0.00013 2.05289 R4 2.65014 -0.00020 0.00004 -0.00066 -0.00064 2.64950 R5 2.05506 0.00012 -0.00002 0.00032 0.00030 2.05536 R6 2.65460 -0.00009 0.00025 0.00003 0.00029 2.65489 R7 2.86594 -0.00103 0.00004 -0.00429 -0.00429 2.86165 R8 2.64624 -0.00011 0.00004 -0.00031 -0.00028 2.64596 R9 2.86729 0.00021 0.00037 0.00256 0.00299 2.87028 R10 2.63075 0.00003 0.00001 0.00029 0.00032 2.63106 R11 2.05652 0.00003 -0.00001 0.00008 0.00007 2.05659 R12 2.05305 -0.00001 0.00000 -0.00003 -0.00004 2.05301 R13 2.07020 -0.00007 0.00005 -0.00021 -0.00015 2.07005 R14 3.46776 0.00070 -0.00075 0.00100 0.00018 3.46794 R15 2.07283 0.00020 -0.00013 0.00060 0.00047 2.07330 R16 2.06786 0.00008 0.00000 0.00019 0.00019 2.06805 R17 2.70990 -0.00161 0.00026 -0.00229 -0.00200 2.70790 R18 2.08062 0.00022 0.00001 0.00048 0.00050 2.08112 R19 3.22357 0.00047 -0.00037 -0.00003 -0.00040 3.22316 R20 2.80960 -0.00182 -0.00595 0.00213 -0.00382 2.80578 A1 2.08758 0.00008 0.00002 0.00054 0.00057 2.08815 A2 2.09488 -0.00016 0.00000 -0.00095 -0.00095 2.09393 A3 2.10072 0.00008 -0.00002 0.00041 0.00039 2.10111 A4 2.11730 -0.00035 -0.00005 -0.00235 -0.00243 2.11487 A5 2.09012 0.00011 0.00000 0.00085 0.00087 2.09099 A6 2.07574 0.00023 0.00005 0.00150 0.00157 2.07732 A7 2.07566 0.00046 0.00008 0.00283 0.00294 2.07860 A8 2.07574 -0.00014 -0.00003 0.00300 0.00311 2.07884 A9 2.13178 -0.00032 -0.00007 -0.00592 -0.00633 2.12545 A10 2.08412 -0.00009 -0.00015 -0.00081 -0.00094 2.08318 A11 2.12933 -0.00028 0.00027 -0.00149 -0.00141 2.12792 A12 2.06882 0.00038 -0.00013 0.00270 0.00271 2.07153 A13 2.11496 -0.00018 0.00005 -0.00102 -0.00101 2.11395 A14 2.07988 0.00005 -0.00001 0.00027 0.00027 2.08015 A15 2.08835 0.00014 -0.00004 0.00075 0.00074 2.08908 A16 2.08664 0.00008 0.00005 0.00090 0.00096 2.08760 A17 2.10117 -0.00001 -0.00004 -0.00025 -0.00030 2.10087 A18 2.09538 -0.00008 -0.00001 -0.00065 -0.00067 2.09470 A19 1.94798 -0.00031 0.00071 0.00106 0.00188 1.94986 A20 1.96425 0.00080 -0.00138 -0.00688 -0.00872 1.95553 A21 1.97095 -0.00017 -0.00012 0.00057 0.00056 1.97151 A22 1.87226 -0.00076 0.00012 -0.00351 -0.00325 1.86901 A23 1.89217 0.00003 -0.00015 0.00037 0.00018 1.89235 A24 1.80823 0.00041 0.00085 0.00879 0.00977 1.81800 A25 1.92774 0.00037 0.00017 0.00539 0.00562 1.93336 A26 1.98790 -0.00013 -0.00006 -0.00034 -0.00061 1.98729 A27 1.92020 0.00010 0.00007 -0.00186 -0.00176 1.91844 A28 1.83699 -0.00044 -0.00034 -0.00566 -0.00595 1.83105 A29 1.86862 0.00025 0.00029 0.00438 0.00466 1.87327 A30 1.91728 -0.00014 -0.00013 -0.00165 -0.00170 1.91558 A31 1.94934 0.00092 -0.00117 0.00052 -0.00079 1.94855 A32 1.62944 -0.00151 0.00077 -0.01931 -0.01892 1.61052 A33 1.85660 0.00004 0.00054 0.00148 0.00228 1.85887 A34 1.84234 0.00099 0.00278 0.01013 0.01302 1.85535 D1 0.00897 -0.00007 -0.00021 -0.00328 -0.00350 0.00547 D2 -3.13913 -0.00007 0.00020 -0.00199 -0.00180 -3.14093 D3 -3.13427 -0.00004 -0.00035 -0.00252 -0.00287 -3.13714 D4 0.00081 -0.00004 0.00006 -0.00123 -0.00117 -0.00036 D5 0.00276 -0.00006 -0.00018 -0.00383 -0.00400 -0.00124 D6 -3.13995 0.00007 0.00000 0.00250 0.00251 -3.13744 D7 -3.13717 -0.00010 -0.00004 -0.00459 -0.00463 3.14138 D8 0.00330 0.00004 0.00014 0.00174 0.00188 0.00518 D9 -0.01559 0.00009 0.00067 0.00703 0.00772 -0.00787 D10 3.12135 -0.00028 -0.00073 -0.01234 -0.01312 3.10823 D11 3.13246 0.00009 0.00026 0.00575 0.00603 3.13849 D12 -0.01379 -0.00028 -0.00114 -0.01362 -0.01481 -0.02859 D13 0.01048 0.00002 -0.00073 -0.00370 -0.00444 0.00604 D14 -3.08452 -0.00030 -0.00052 -0.01413 -0.01463 -3.09916 D15 -3.12630 0.00040 0.00072 0.01630 0.01695 -3.10935 D16 0.06188 0.00009 0.00093 0.00587 0.00676 0.06863 D17 0.60157 0.00007 0.00005 -0.01692 -0.01684 0.58473 D18 2.70782 -0.00056 -0.00027 -0.02555 -0.02581 2.68201 D19 -1.53547 0.00039 -0.00020 -0.01862 -0.01890 -1.55436 D20 -2.54483 -0.00031 -0.00140 -0.03691 -0.03823 -2.58306 D21 -0.43858 -0.00095 -0.00172 -0.04555 -0.04720 -0.48578 D22 1.60132 0.00001 -0.00165 -0.03861 -0.04029 1.56103 D23 0.00099 -0.00015 0.00036 -0.00332 -0.00296 -0.00197 D24 -3.14012 -0.00015 0.00015 -0.00457 -0.00442 3.13864 D25 3.09761 0.00014 0.00016 0.00664 0.00679 3.10441 D26 -0.04350 0.00014 -0.00005 0.00539 0.00534 -0.03816 D27 -2.40769 0.00083 0.00043 0.03034 0.03078 -2.37691 D28 -0.34497 0.00044 0.00009 0.02667 0.02673 -0.31824 D29 1.81632 0.00023 -0.00008 0.02280 0.02268 1.83901 D30 0.78009 0.00053 0.00064 0.02008 0.02074 0.80084 D31 2.84282 0.00014 0.00030 0.01641 0.01669 2.85951 D32 -1.27908 -0.00007 0.00014 0.01255 0.01265 -1.26643 D33 -0.00772 0.00017 0.00010 0.00714 0.00725 -0.00047 D34 3.13499 0.00004 -0.00008 0.00083 0.00076 3.13575 D35 3.13339 0.00017 0.00031 0.00840 0.00871 -3.14108 D36 -0.00708 0.00004 0.00013 0.00209 0.00222 -0.00486 D37 0.91336 0.00036 0.00215 0.04629 0.04839 0.96176 D38 2.78601 0.00092 0.00544 0.05090 0.05628 2.84229 D39 3.06255 -0.00004 0.00224 0.04076 0.04297 3.10553 D40 -1.34798 0.00052 0.00553 0.04537 0.05086 -1.29713 D41 -1.22125 -0.00013 0.00251 0.04372 0.04626 -1.17499 D42 0.65140 0.00043 0.00580 0.04832 0.05414 0.70554 D43 1.05431 0.00050 -0.00071 -0.01075 -0.01150 1.04281 D44 -3.11479 0.00057 -0.00076 -0.00813 -0.00893 -3.12373 D45 -1.10855 0.00057 -0.00065 -0.00678 -0.00743 -1.11598 D46 -1.25375 -0.00035 -0.00107 -0.02162 -0.02254 -1.27629 D47 -3.13921 -0.00007 -0.00237 -0.01869 -0.02083 3.12315 Item Value Threshold Converged? Maximum Force 0.001819 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.141192 0.001800 NO RMS Displacement 0.024449 0.001200 NO Predicted change in Energy=-1.462475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862376 2.550846 -0.005359 2 6 0 -4.099462 1.960202 -0.248173 3 6 0 -5.261544 2.734690 -0.372647 4 6 0 -5.169928 4.130265 -0.239476 5 6 0 -3.922151 4.715897 0.006701 6 6 0 -2.772960 3.938629 0.123780 7 1 0 -6.630101 1.053869 -0.222002 8 1 0 -1.973737 1.932332 0.083526 9 1 0 -4.172237 0.879645 -0.348581 10 6 0 -6.575453 2.047434 -0.680032 11 6 0 -6.394844 5.025727 -0.308371 12 1 0 -3.853993 5.797456 0.106614 13 1 0 -1.813047 4.412290 0.309509 14 1 0 -6.195955 5.908847 -0.923330 15 8 0 -7.534514 4.403446 -0.914410 16 16 0 -8.014418 3.005189 -0.063691 17 1 0 -6.657221 5.380833 0.700527 18 1 0 -6.762838 1.943968 -1.756094 19 8 0 -9.207692 2.475888 -0.771109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392192 0.000000 3 C 2.434072 1.402056 0.000000 4 C 2.806096 2.419741 1.404905 0.000000 5 C 2.410543 2.773130 2.421375 1.400184 0.000000 6 C 1.396644 2.410835 2.808729 2.431899 1.392297 7 H 4.060004 2.688171 2.172741 3.405382 4.560236 8 H 1.086342 2.151629 3.414901 3.892413 3.398596 9 H 2.150918 1.087650 2.151363 3.402033 3.860777 10 C 3.807302 2.514885 1.514319 2.551035 3.825220 11 C 4.323793 3.830124 2.556824 1.518887 2.511867 12 H 3.396516 3.861431 3.404619 2.151974 1.088301 13 H 2.159909 3.398740 3.895101 3.413147 2.152252 14 H 4.819917 4.521385 3.354348 2.164196 2.730984 15 O 5.107581 4.267658 2.871350 2.474153 3.741021 16 S 5.172366 4.056219 2.783332 3.063955 4.436003 17 H 4.786226 4.375258 3.178316 2.158603 2.898990 18 H 4.318215 3.060664 2.189304 3.101192 4.342872 19 O 6.391794 5.160757 3.974648 4.395808 5.793062 6 7 8 9 10 6 C 0.000000 7 H 4.828969 0.000000 8 H 2.160001 4.748345 0.000000 9 H 3.396835 2.467281 2.475534 0.000000 10 C 4.322231 1.095422 4.666054 2.692404 0.000000 11 C 3.806124 3.979757 5.410071 4.704423 3.006823 12 H 2.150387 5.506032 4.298265 4.949076 4.699769 13 H 1.086408 5.896228 2.495412 4.298656 5.408535 14 H 4.085963 4.924547 5.886727 5.451482 3.887638 15 O 4.895538 3.537946 6.166403 4.903290 2.554511 16 S 5.327226 2.397717 6.136980 4.400166 1.835154 17 H 4.183309 4.424299 5.848750 5.247521 3.608903 18 H 4.840633 1.778576 5.130285 3.134500 1.097145 19 O 6.659295 2.994600 7.304516 5.299276 2.668436 11 12 13 14 15 11 C 0.000000 12 H 2.687695 0.000000 13 H 4.663791 2.474936 0.000000 14 H 1.094364 2.560856 4.792646 0.000000 15 O 1.432957 4.065956 5.850918 2.014461 0.000000 16 S 2.601050 5.013472 6.369946 3.532283 1.705625 17 H 1.101280 2.895583 4.955501 1.768750 2.081574 18 H 3.424699 5.174982 5.904216 4.090859 2.711633 19 O 3.824645 6.361235 7.719984 4.569347 2.556470 16 17 18 19 16 S 0.000000 17 H 2.840722 0.000000 18 H 2.357301 4.225895 0.000000 19 O 1.484756 4.136341 2.688948 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 -3.025664 -1.001662 -0.037334 2 6 0 -1.731072 -1.503649 0.063858 3 6 0 -0.621918 -0.647132 0.107658 4 6 0 -0.827510 0.740916 0.038273 5 6 0 -2.132677 1.237199 -0.065446 6 6 0 -3.228111 0.378660 -0.103221 7 1 0 0.844237 -2.213038 -0.237496 8 1 0 -3.871301 -1.683013 -0.065584 9 1 0 -1.570325 -2.578152 0.114718 10 6 0 0.762259 -1.241594 0.262029 11 6 0 0.329779 1.724551 0.025542 12 1 0 -2.288866 2.313037 -0.116213 13 1 0 -4.233503 0.783390 -0.178475 14 1 0 0.127977 2.569940 0.690544 15 8 0 1.565393 1.172063 0.496051 16 16 0 2.060668 -0.157776 -0.450198 17 1 0 0.465982 2.130517 -0.989080 18 1 0 1.060689 -1.364610 1.310616 19 8 0 3.352596 -0.616736 0.119697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4931098 0.6658561 0.5426152 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 697.6107977352 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000332 -0.000177 -0.000107 Ang= 0.04 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=151355679. 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) = -858.244658771 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000036842 0.000151700 0.000058760 2 6 -0.000113377 0.000051529 0.000434245 3 6 -0.000058713 -0.000351251 -0.000742449 4 6 0.000145325 0.000280040 -0.000154571 5 6 -0.000124156 0.000011829 0.000243988 6 6 0.000003786 -0.000098253 -0.000174544 7 1 0.000270610 -0.000246498 -0.000214009 8 1 0.000020892 0.000021439 0.000013413 9 1 -0.000039406 0.000051699 0.000021463 10 6 0.000310955 -0.000453107 0.000357537 11 6 -0.000785967 -0.000113811 -0.000032318 12 1 0.000035863 0.000001145 0.000066278 13 1 0.000005824 -0.000008571 0.000025123 14 1 0.000076101 -0.000111608 -0.000136869 15 8 0.000634103 0.001170109 -0.000258214 16 16 -0.000105662 -0.001081989 0.000203741 17 1 0.000234746 0.000158387 0.000017763 18 1 -0.000188065 0.000221542 0.000196584 19 8 -0.000359701 0.000345668 0.000074081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170109 RMS 0.000323316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038435 RMS 0.000193045 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-04 DEPred=-1.46D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 9.7260D-01 5.0376D-01 Trust test= 1.15D+00 RLast= 1.68D-01 DXMaxT set to 5.78D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00463 0.01126 0.01496 0.01624 0.02118 Eigenvalues --- 0.02131 0.02138 0.02161 0.02169 0.02173 Eigenvalues --- 0.02322 0.04522 0.05669 0.06217 0.06741 Eigenvalues --- 0.07452 0.09817 0.12003 0.12186 0.12927 Eigenvalues --- 0.15949 0.15999 0.16000 0.16000 0.16244 Eigenvalues --- 0.19132 0.22000 0.22254 0.22646 0.23439 Eigenvalues --- 0.24448 0.24774 0.30098 0.30695 0.33843 Eigenvalues --- 0.33951 0.34198 0.34338 0.34431 0.35011 Eigenvalues --- 0.35094 0.35224 0.35232 0.37901 0.41008 Eigenvalues --- 0.41856 0.44976 0.45848 0.46317 0.46786 Eigenvalues --- 0.62898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03299669D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03229 -0.03229 Iteration 1 RMS(Cart)= 0.01261608 RMS(Int)= 0.00008893 Iteration 2 RMS(Cart)= 0.00011575 RMS(Int)= 0.00001437 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63086 0.00008 -0.00001 0.00008 0.00008 2.63094 R2 2.63927 -0.00015 0.00003 -0.00021 -0.00017 2.63910 R3 2.05289 0.00001 0.00000 -0.00001 -0.00001 2.05288 R4 2.64950 -0.00009 -0.00002 -0.00032 -0.00035 2.64915 R5 2.05536 -0.00005 0.00001 -0.00009 -0.00008 2.05528 R6 2.65489 0.00042 0.00001 0.00110 0.00111 2.65599 R7 2.86165 -0.00001 -0.00014 -0.00094 -0.00108 2.86057 R8 2.64596 -0.00003 -0.00001 -0.00008 -0.00009 2.64587 R9 2.87028 0.00002 0.00010 0.00087 0.00098 2.87126 R10 2.63106 -0.00004 0.00001 -0.00004 -0.00003 2.63103 R11 2.05659 0.00001 0.00000 0.00004 0.00005 2.05664 R12 2.05301 0.00001 0.00000 0.00001 0.00001 2.05302 R13 2.07005 0.00012 0.00000 0.00033 0.00032 2.07037 R14 3.46794 0.00040 0.00001 0.00127 0.00127 3.46921 R15 2.07330 -0.00018 0.00002 -0.00044 -0.00043 2.07288 R16 2.06805 0.00000 0.00001 0.00004 0.00005 2.06810 R17 2.70790 -0.00051 -0.00006 -0.00185 -0.00191 2.70598 R18 2.08112 0.00001 0.00002 0.00015 0.00017 2.08128 R19 3.22316 0.00104 -0.00001 0.00340 0.00339 3.22655 R20 2.80578 0.00013 -0.00012 0.00012 0.00000 2.80578 A1 2.08815 0.00005 0.00002 0.00015 0.00017 2.08832 A2 2.09393 0.00001 -0.00003 0.00001 -0.00002 2.09391 A3 2.10111 -0.00006 0.00001 -0.00017 -0.00015 2.10096 A4 2.11487 0.00007 -0.00008 -0.00012 -0.00020 2.11467 A5 2.09099 0.00000 0.00003 0.00028 0.00031 2.09129 A6 2.07732 -0.00008 0.00005 -0.00016 -0.00011 2.07721 A7 2.07860 -0.00017 0.00009 0.00001 0.00010 2.07870 A8 2.07884 0.00008 0.00010 0.00092 0.00104 2.07989 A9 2.12545 0.00010 -0.00020 -0.00072 -0.00098 2.12447 A10 2.08318 0.00003 -0.00003 -0.00017 -0.00020 2.08298 A11 2.12792 0.00017 -0.00005 0.00079 0.00071 2.12863 A12 2.07153 -0.00020 0.00009 -0.00074 -0.00063 2.07090 A13 2.11395 0.00001 -0.00003 -0.00006 -0.00010 2.11385 A14 2.08015 0.00004 0.00001 0.00029 0.00030 2.08045 A15 2.08908 -0.00005 0.00002 -0.00023 -0.00020 2.08888 A16 2.08760 0.00002 0.00003 0.00016 0.00019 2.08779 A17 2.10087 -0.00002 -0.00001 -0.00010 -0.00011 2.10076 A18 2.09470 0.00000 -0.00002 -0.00004 -0.00007 2.09464 A19 1.94986 0.00002 0.00006 0.00080 0.00088 1.95074 A20 1.95553 -0.00027 -0.00028 -0.00438 -0.00472 1.95081 A21 1.97151 0.00007 0.00002 0.00055 0.00057 1.97207 A22 1.86901 0.00033 -0.00010 0.00417 0.00408 1.87310 A23 1.89235 -0.00005 0.00001 0.00031 0.00031 1.89266 A24 1.81800 -0.00009 0.00032 -0.00128 -0.00096 1.81704 A25 1.93336 -0.00003 0.00018 -0.00063 -0.00044 1.93292 A26 1.98729 0.00004 -0.00002 0.00078 0.00072 1.98801 A27 1.91844 -0.00021 -0.00006 -0.00117 -0.00122 1.91722 A28 1.83105 -0.00002 -0.00019 -0.00149 -0.00167 1.82938 A29 1.87327 0.00004 0.00015 0.00048 0.00063 1.87390 A30 1.91558 0.00020 -0.00005 0.00206 0.00202 1.91760 A31 1.94855 -0.00006 -0.00003 0.00168 0.00162 1.95018 A32 1.61052 0.00021 -0.00061 -0.00338 -0.00405 1.60647 A33 1.85887 0.00063 0.00007 0.00474 0.00484 1.86371 A34 1.85535 -0.00014 0.00042 -0.00085 -0.00041 1.85495 D1 0.00547 0.00004 -0.00011 0.00263 0.00252 0.00799 D2 -3.14093 0.00003 -0.00006 0.00181 0.00175 -3.13918 D3 -3.13714 0.00002 -0.00009 0.00137 0.00128 -3.13587 D4 -0.00036 0.00001 -0.00004 0.00054 0.00051 0.00015 D5 -0.00124 0.00004 -0.00013 0.00189 0.00176 0.00053 D6 -3.13744 -0.00003 0.00008 -0.00174 -0.00166 -3.13909 D7 3.14138 0.00006 -0.00015 0.00316 0.00301 -3.13879 D8 0.00518 -0.00001 0.00006 -0.00047 -0.00041 0.00477 D9 -0.00787 -0.00007 0.00025 -0.00545 -0.00520 -0.01307 D10 3.10823 0.00006 -0.00042 0.00363 0.00321 3.11144 D11 3.13849 -0.00006 0.00019 -0.00463 -0.00443 3.13405 D12 -0.02859 0.00007 -0.00048 0.00445 0.00397 -0.02462 D13 0.00604 0.00003 -0.00014 0.00373 0.00358 0.00963 D14 -3.09916 0.00009 -0.00047 0.00788 0.00741 -3.09175 D15 -3.10935 -0.00010 0.00055 -0.00563 -0.00508 -3.11443 D16 0.06863 -0.00004 0.00022 -0.00148 -0.00126 0.06738 D17 0.58473 -0.00033 -0.00054 -0.02499 -0.02553 0.55920 D18 2.68201 -0.00008 -0.00083 -0.02213 -0.02296 2.65906 D19 -1.55436 -0.00034 -0.00061 -0.02641 -0.02703 -1.58139 D20 -2.58306 -0.00020 -0.00123 -0.01565 -0.01687 -2.59993 D21 -0.48578 0.00005 -0.00152 -0.01279 -0.01430 -0.50008 D22 1.56103 -0.00021 -0.00130 -0.01707 -0.01837 1.54266 D23 -0.00197 0.00004 -0.00010 0.00073 0.00063 -0.00134 D24 3.13864 0.00004 -0.00014 0.00127 0.00113 3.13978 D25 3.10441 -0.00001 0.00022 -0.00325 -0.00303 3.10137 D26 -0.03816 -0.00001 0.00017 -0.00271 -0.00254 -0.04070 D27 -2.37691 0.00001 0.00099 0.01598 0.01698 -2.35994 D28 -0.31824 -0.00001 0.00086 0.01414 0.01501 -0.30323 D29 1.83901 0.00012 0.00073 0.01652 0.01724 1.85625 D30 0.80084 0.00007 0.00067 0.02009 0.02077 0.82160 D31 2.85951 0.00005 0.00054 0.01826 0.01880 2.87831 D32 -1.26643 0.00018 0.00041 0.02063 0.02103 -1.24540 D33 -0.00047 -0.00008 0.00023 -0.00358 -0.00334 -0.00381 D34 3.13575 -0.00001 0.00002 0.00004 0.00006 3.13582 D35 -3.14108 -0.00007 0.00028 -0.00412 -0.00384 3.13826 D36 -0.00486 0.00000 0.00007 -0.00051 -0.00043 -0.00530 D37 0.96176 -0.00017 0.00156 0.01267 0.01423 0.97599 D38 2.84229 -0.00017 0.00182 0.01133 0.01314 2.85543 D39 3.10553 -0.00009 0.00139 0.01376 0.01514 3.12067 D40 -1.29713 -0.00008 0.00164 0.01241 0.01404 -1.28308 D41 -1.17499 -0.00004 0.00149 0.01527 0.01677 -1.15822 D42 0.70554 -0.00004 0.00175 0.01393 0.01567 0.72122 D43 1.04281 -0.00024 -0.00037 -0.01068 -0.01106 1.03175 D44 -3.12373 -0.00027 -0.00029 -0.01202 -0.01232 -3.13605 D45 -1.11598 -0.00015 -0.00024 -0.01129 -0.01154 -1.12752 D46 -1.27629 0.00006 -0.00073 -0.00329 -0.00399 -1.28028 D47 3.12315 -0.00065 -0.00067 -0.00708 -0.00773 3.11542 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.065712 0.001800 NO RMS Displacement 0.012631 0.001200 NO Predicted change in Energy=-2.693468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.863544 2.550274 0.000580 2 6 0 -4.099420 1.959428 -0.248065 3 6 0 -5.260050 2.734186 -0.381979 4 6 0 -5.169502 4.130162 -0.246126 5 6 0 -3.923171 4.715468 0.007744 6 6 0 -2.774545 3.938050 0.129104 7 1 0 -6.622535 1.046583 -0.249618 8 1 0 -1.975578 1.931720 0.095624 9 1 0 -4.172283 0.878730 -0.346411 10 6 0 -6.573502 2.048092 -0.691089 11 6 0 -6.394664 5.026138 -0.315347 12 1 0 -3.855486 5.796786 0.110820 13 1 0 -1.815685 4.411452 0.320868 14 1 0 -6.199807 5.901608 -0.942460 15 8 0 -7.538873 4.399883 -0.906155 16 16 0 -8.006323 2.999273 -0.048799 17 1 0 -6.647084 5.392953 0.691997 18 1 0 -6.769657 1.963028 -1.766971 19 8 0 -9.212766 2.473641 -0.736336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392233 0.000000 3 C 2.433808 1.401872 0.000000 4 C 2.806128 2.420158 1.405490 0.000000 5 C 2.410586 2.773492 2.421696 1.400134 0.000000 6 C 1.396553 2.410912 2.808600 2.431774 1.392282 7 H 4.056316 2.683169 2.172990 3.408779 4.562183 8 H 1.086336 2.151649 3.414647 3.892440 3.398544 9 H 2.151108 1.087607 2.151097 3.402398 3.861094 10 C 3.807149 2.514998 1.513747 2.550338 3.824594 11 C 4.324178 3.831107 2.558287 1.519403 2.511808 12 H 3.396460 3.861815 3.405168 2.152135 1.088326 13 H 2.159763 3.398757 3.894980 3.413019 2.152201 14 H 4.821972 4.520464 3.351096 2.164355 2.737314 15 O 5.109004 4.268342 2.870947 2.474329 3.742740 16 S 5.162578 4.047824 2.779081 3.060294 4.429520 17 H 4.782683 4.377602 3.185330 2.158232 2.889098 18 H 4.327449 3.072012 2.189018 3.093531 4.339127 19 O 6.392303 5.162280 3.977111 4.396856 5.793035 6 7 8 9 10 6 C 0.000000 7 H 4.828150 0.000000 8 H 2.159822 4.743086 0.000000 9 H 3.396944 2.457900 2.475823 0.000000 10 C 4.321659 1.095592 4.666194 2.692965 0.000000 11 C 3.806144 3.986616 5.410420 4.705415 3.006980 12 H 2.150271 5.509165 4.298025 4.949413 4.699295 13 H 1.086414 5.895218 2.495070 4.298714 5.407990 14 H 4.090994 4.922398 5.889121 5.449352 3.879746 15 O 4.897333 3.537702 6.168115 4.903647 2.551297 16 S 5.318313 2.401707 6.126207 4.391484 1.835826 17 H 4.174943 4.447266 5.844550 5.251775 3.620282 18 H 4.843215 1.778729 5.143290 3.152783 1.096920 19 O 6.659142 2.997113 7.304980 5.301155 2.673734 11 12 13 14 15 11 C 0.000000 12 H 2.687552 0.000000 13 H 4.663652 2.474684 0.000000 14 H 1.094389 2.572202 4.799697 0.000000 15 O 1.431944 4.068527 5.853255 2.012361 0.000000 16 S 2.603205 5.008093 6.360417 3.533509 1.707418 17 H 1.101368 2.879907 4.944036 1.769248 2.082202 18 H 3.410348 5.168770 5.907258 4.064106 2.696471 19 O 3.825464 6.360928 7.719430 4.568519 2.557570 16 17 18 19 16 S 0.000000 17 H 2.850616 0.000000 18 H 2.356960 4.222077 0.000000 19 O 1.484756 4.140681 2.700318 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 -3.023447 -1.002036 -0.045208 2 6 0 -1.729522 -1.503686 0.066231 3 6 0 -0.621477 -0.646678 0.121156 4 6 0 -0.826782 0.741713 0.046166 5 6 0 -2.131175 1.237199 -0.069713 6 6 0 -3.225917 0.378081 -0.113353 7 1 0 0.842577 -2.220202 -0.198930 8 1 0 -3.868584 -1.683654 -0.080814 9 1 0 -1.568486 -2.578096 0.117238 10 6 0 0.762192 -1.239129 0.282065 11 6 0 0.330293 1.726419 0.035265 12 1 0 -2.287563 2.312765 -0.125882 13 1 0 -4.230806 0.782194 -0.198113 14 1 0 0.131993 2.565126 0.709755 15 8 0 1.568251 1.172164 0.494312 16 16 0 2.053919 -0.162092 -0.453930 17 1 0 0.458451 2.141633 -0.976755 18 1 0 1.065175 -1.341247 1.331353 19 8 0 3.355442 -0.614208 0.099361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4895085 0.6664660 0.5431850 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 697.6406121592 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000482 -0.000191 0.000028 Ang= 0.06 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=151355679. 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) = -858.244699859 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000077676 0.000062451 0.000050513 2 6 0.000031164 0.000117733 0.000185052 3 6 -0.000145848 0.000061328 -0.000189512 4 6 0.000080858 0.000053814 -0.000006117 5 6 -0.000139043 0.000003089 0.000099956 6 6 0.000033120 -0.000092297 -0.000033014 7 1 0.000201207 -0.000007430 -0.000138699 8 1 0.000022711 0.000013509 0.000006228 9 1 -0.000013771 0.000035953 -0.000016872 10 6 -0.000034247 -0.000654714 0.000073738 11 6 -0.000315304 -0.000117271 -0.000185714 12 1 0.000010360 -0.000002517 0.000043910 13 1 0.000011874 -0.000006243 -0.000010935 14 1 0.000165313 0.000027991 -0.000041689 15 8 0.000060356 0.000678031 -0.000030557 16 16 -0.000037437 -0.000633547 0.000296768 17 1 0.000155906 0.000105753 -0.000088878 18 1 -0.000171113 0.000109462 0.000066240 19 8 0.000006218 0.000244907 -0.000080418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678031 RMS 0.000185439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603159 RMS 0.000120493 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.11D-05 DEPred=-2.69D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 9.7260D-01 2.4991D-01 Trust test= 1.53D+00 RLast= 8.33D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00248 0.01098 0.01471 0.01631 0.02125 Eigenvalues --- 0.02128 0.02138 0.02161 0.02169 0.02175 Eigenvalues --- 0.02364 0.04517 0.05817 0.06077 0.06813 Eigenvalues --- 0.07436 0.09754 0.11999 0.12071 0.12954 Eigenvalues --- 0.15700 0.15999 0.16000 0.16002 0.16019 Eigenvalues --- 0.19024 0.21999 0.22210 0.22724 0.23537 Eigenvalues --- 0.24546 0.25015 0.30284 0.30906 0.32726 Eigenvalues --- 0.33960 0.33987 0.34309 0.34458 0.35010 Eigenvalues --- 0.35081 0.35224 0.35232 0.38193 0.40865 Eigenvalues --- 0.41901 0.45031 0.45839 0.46336 0.46784 Eigenvalues --- 0.63256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.43380829D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.05989 -1.09432 0.03443 Iteration 1 RMS(Cart)= 0.01845190 RMS(Int)= 0.00019706 Iteration 2 RMS(Cart)= 0.00024568 RMS(Int)= 0.00004206 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63094 0.00007 0.00009 0.00008 0.00018 2.63112 R2 2.63910 -0.00013 -0.00021 -0.00022 -0.00042 2.63868 R3 2.05288 0.00001 -0.00001 0.00003 0.00003 2.05290 R4 2.64915 0.00006 -0.00035 0.00033 -0.00002 2.64913 R5 2.05528 -0.00003 -0.00010 -0.00002 -0.00012 2.05516 R6 2.65599 0.00014 0.00116 -0.00026 0.00087 2.65687 R7 2.86057 0.00021 -0.00100 0.00033 -0.00067 2.85990 R8 2.64587 -0.00003 -0.00009 -0.00015 -0.00025 2.64562 R9 2.87126 -0.00006 0.00093 -0.00001 0.00091 2.87217 R10 2.63103 0.00002 -0.00004 0.00017 0.00014 2.63117 R11 2.05664 0.00000 0.00005 0.00001 0.00006 2.05670 R12 2.05302 0.00001 0.00001 0.00002 0.00003 2.05306 R13 2.07037 -0.00006 0.00035 -0.00064 -0.00029 2.07008 R14 3.46921 0.00021 0.00134 0.00072 0.00206 3.47127 R15 2.07288 -0.00004 -0.00047 0.00024 -0.00023 2.07265 R16 2.06810 0.00008 0.00004 0.00050 0.00055 2.06864 R17 2.70598 -0.00017 -0.00196 -0.00037 -0.00233 2.70366 R18 2.08128 -0.00008 0.00016 -0.00039 -0.00024 2.08105 R19 3.22655 0.00060 0.00361 0.00219 0.00580 3.23236 R20 2.80578 -0.00006 0.00013 -0.00032 -0.00019 2.80560 A1 2.08832 -0.00002 0.00016 -0.00038 -0.00022 2.08810 A2 2.09391 0.00004 0.00001 0.00026 0.00027 2.09418 A3 2.10096 -0.00001 -0.00018 0.00013 -0.00005 2.10091 A4 2.11467 0.00013 -0.00013 0.00074 0.00058 2.11525 A5 2.09129 -0.00005 0.00030 -0.00035 -0.00004 2.09125 A6 2.07721 -0.00009 -0.00017 -0.00039 -0.00054 2.07667 A7 2.07870 -0.00020 0.00000 -0.00063 -0.00062 2.07808 A8 2.07989 0.00005 0.00100 0.00052 0.00160 2.08149 A9 2.12447 0.00014 -0.00082 0.00008 -0.00089 2.12357 A10 2.08298 0.00005 -0.00018 0.00011 -0.00005 2.08293 A11 2.12863 0.00014 0.00080 0.00093 0.00159 2.13022 A12 2.07090 -0.00019 -0.00076 -0.00096 -0.00162 2.06928 A13 2.11385 0.00005 -0.00007 0.00039 0.00029 2.11414 A14 2.08045 -0.00001 0.00031 -0.00024 0.00008 2.08054 A15 2.08888 -0.00004 -0.00024 -0.00015 -0.00037 2.08851 A16 2.08779 -0.00002 0.00017 -0.00019 -0.00002 2.08778 A17 2.10076 0.00000 -0.00011 0.00004 -0.00008 2.10068 A18 2.09464 0.00002 -0.00005 0.00015 0.00010 2.09473 A19 1.95074 0.00004 0.00087 -0.00079 0.00014 1.95088 A20 1.95081 -0.00034 -0.00471 -0.00294 -0.00778 1.94302 A21 1.97207 0.00011 0.00058 0.00214 0.00271 1.97478 A22 1.87310 0.00026 0.00444 0.00182 0.00631 1.87941 A23 1.89266 -0.00004 0.00032 0.00087 0.00118 1.89383 A24 1.81704 -0.00002 -0.00135 -0.00101 -0.00234 1.81470 A25 1.93292 -0.00005 -0.00066 -0.00085 -0.00146 1.93147 A26 1.98801 0.00001 0.00078 0.00198 0.00260 1.99061 A27 1.91722 -0.00015 -0.00123 -0.00167 -0.00288 1.91434 A28 1.82938 0.00012 -0.00157 0.00175 0.00024 1.82962 A29 1.87390 -0.00001 0.00050 -0.00109 -0.00060 1.87330 A30 1.91760 0.00009 0.00220 -0.00015 0.00210 1.91970 A31 1.95018 -0.00007 0.00175 0.00376 0.00537 1.95555 A32 1.60647 0.00021 -0.00364 -0.00080 -0.00455 1.60191 A33 1.86371 0.00012 0.00505 -0.00109 0.00400 1.86771 A34 1.85495 -0.00019 -0.00088 -0.00276 -0.00358 1.85136 D1 0.00799 0.00000 0.00279 -0.00088 0.00192 0.00991 D2 -3.13918 0.00000 0.00192 -0.00103 0.00089 -3.13829 D3 -3.13587 0.00000 0.00145 -0.00027 0.00118 -3.13468 D4 0.00015 0.00000 0.00058 -0.00043 0.00015 0.00030 D5 0.00053 0.00001 0.00201 -0.00105 0.00096 0.00149 D6 -3.13909 0.00000 -0.00184 0.00132 -0.00052 -3.13961 D7 -3.13879 0.00001 0.00335 -0.00165 0.00170 -3.13709 D8 0.00477 0.00000 -0.00050 0.00071 0.00022 0.00499 D9 -0.01307 0.00000 -0.00577 0.00244 -0.00333 -0.01640 D10 3.11144 0.00003 0.00386 0.00000 0.00386 3.11530 D11 3.13405 0.00000 -0.00491 0.00260 -0.00231 3.13174 D12 -0.02462 0.00003 0.00472 0.00016 0.00488 -0.01974 D13 0.00963 -0.00002 0.00395 -0.00208 0.00187 0.01150 D14 -3.09175 0.00000 0.00835 -0.00422 0.00414 -3.08761 D15 -3.11443 -0.00005 -0.00597 0.00042 -0.00553 -3.11996 D16 0.06738 -0.00003 -0.00156 -0.00171 -0.00326 0.06412 D17 0.55920 -0.00014 -0.02648 -0.00619 -0.03265 0.52655 D18 2.65906 -0.00002 -0.02345 -0.00646 -0.02988 2.62917 D19 -1.58139 -0.00021 -0.02799 -0.00833 -0.03634 -1.61773 D20 -2.59993 -0.00012 -0.01657 -0.00871 -0.02526 -2.62520 D21 -0.50008 0.00000 -0.01354 -0.00898 -0.02249 -0.52257 D22 1.54266 -0.00018 -0.01809 -0.01085 -0.02895 1.51371 D23 -0.00134 0.00003 0.00077 0.00019 0.00096 -0.00038 D24 3.13978 0.00002 0.00135 0.00015 0.00150 3.14128 D25 3.10137 0.00002 -0.00345 0.00230 -0.00115 3.10022 D26 -0.04070 0.00002 -0.00287 0.00226 -0.00062 -0.04131 D27 -2.35994 -0.00004 0.01693 0.01089 0.02784 -2.33209 D28 -0.30323 0.00009 0.01499 0.01384 0.02885 -0.27438 D29 1.85625 0.00010 0.01749 0.01380 0.03127 1.88751 D30 0.82160 -0.00003 0.02130 0.00874 0.03006 0.85166 D31 2.87831 0.00010 0.01935 0.01170 0.03106 2.90937 D32 -1.24540 0.00011 0.02185 0.01165 0.03348 -1.21192 D33 -0.00381 -0.00002 -0.00379 0.00139 -0.00240 -0.00622 D34 3.13582 -0.00001 0.00004 -0.00097 -0.00093 3.13489 D35 3.13826 -0.00002 -0.00437 0.00143 -0.00294 3.13532 D36 -0.00530 -0.00001 -0.00054 -0.00093 -0.00147 -0.00676 D37 0.97599 -0.00006 0.01342 0.00696 0.02037 0.99636 D38 2.85543 -0.00017 0.01199 0.00365 0.01562 2.87105 D39 3.12067 -0.00005 0.01457 0.00535 0.01990 3.14056 D40 -1.28308 -0.00016 0.01313 0.00204 0.01515 -1.26793 D41 -1.15822 0.00001 0.01618 0.00663 0.02281 -1.13541 D42 0.72122 -0.00011 0.01475 0.00332 0.01806 0.73927 D43 1.03175 -0.00026 -0.01133 -0.01347 -0.02483 1.00692 D44 -3.13605 -0.00023 -0.01275 -0.01219 -0.02497 3.12217 D45 -1.12752 -0.00014 -0.01197 -0.01260 -0.02457 -1.15208 D46 -1.28028 0.00000 -0.00346 0.00256 -0.00081 -1.28110 D47 3.11542 -0.00017 -0.00748 0.00433 -0.00311 3.11231 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.086618 0.001800 NO RMS Displacement 0.018478 0.001200 NO Predicted change in Energy=-2.478154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865062 2.549598 0.008749 2 6 0 -4.099259 1.958836 -0.248799 3 6 0 -5.259025 2.733121 -0.392460 4 6 0 -5.169742 4.129307 -0.253182 5 6 0 -3.925576 4.714212 0.011289 6 6 0 -2.777335 3.937086 0.138839 7 1 0 -6.611700 1.036083 -0.288643 8 1 0 -1.977677 1.931194 0.110132 9 1 0 -4.171480 0.878199 -0.347607 10 6 0 -6.571634 2.048155 -0.705882 11 6 0 -6.393864 5.027171 -0.326795 12 1 0 -3.858970 5.795237 0.118390 13 1 0 -1.819968 4.410498 0.337989 14 1 0 -6.202456 5.889013 -0.974030 15 8 0 -7.547434 4.395391 -0.889885 16 16 0 -7.995218 2.988862 -0.025627 17 1 0 -6.629501 5.416035 0.676198 18 1 0 -6.781806 1.990188 -1.780795 19 8 0 -9.216764 2.469271 -0.690499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392327 0.000000 3 C 2.434278 1.401860 0.000000 4 C 2.806356 2.420103 1.405953 0.000000 5 C 2.410446 2.773069 2.421945 1.400003 0.000000 6 C 1.396331 2.410647 2.809020 2.431921 1.392354 7 H 4.051724 2.676830 2.172659 3.412995 4.564412 8 H 1.086350 2.151908 3.415103 3.892683 3.398422 9 H 2.151115 1.087545 2.150698 3.402227 3.860605 10 C 3.807994 2.515857 1.513391 2.549790 3.824109 11 C 4.324742 3.832228 2.560241 1.519886 2.510914 12 H 3.396180 3.861417 3.405536 2.152095 1.088357 13 H 2.159529 3.398549 3.895415 3.413142 2.152338 14 H 4.822421 4.516159 3.344837 2.163951 2.745031 15 O 5.112641 4.270562 2.871827 2.475805 3.745880 16 S 5.149042 4.035994 2.772494 3.055439 4.420427 17 H 4.778384 4.382919 3.196602 2.156459 2.871563 18 H 4.342383 3.089345 2.190499 3.083534 4.334734 19 O 6.390581 5.161831 3.977706 4.396061 5.790418 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.159602 4.736498 0.000000 9 H 3.396625 2.446033 2.476105 0.000000 10 C 4.321841 1.095438 4.667333 2.694048 0.000000 11 C 3.805835 3.997210 5.410978 4.706739 3.008295 12 H 2.150134 5.512962 4.297693 4.948947 4.698786 13 H 1.086430 5.894068 2.494742 4.298463 5.408202 14 H 4.096333 4.918146 5.889694 5.442934 3.867865 15 O 4.901241 3.538649 6.172074 4.905280 2.548638 16 S 5.305891 2.407622 6.111292 4.379445 1.836918 17 H 4.161158 4.484999 5.839865 5.261369 3.640894 18 H 4.848834 1.779261 5.163211 3.178734 1.096800 19 O 6.656465 3.000313 7.303077 5.301319 2.678487 11 12 13 14 15 11 C 0.000000 12 H 2.685853 0.000000 13 H 4.662912 2.474521 0.000000 14 H 1.094679 2.587297 4.807661 0.000000 15 O 1.430713 4.071972 5.857625 2.011704 0.000000 16 S 2.609547 5.000503 6.347202 3.538974 1.710490 17 H 1.101243 2.851454 4.925150 1.768991 2.082531 18 H 3.389377 5.160259 5.913289 4.023351 2.676734 19 O 3.826735 6.357855 7.716135 4.567393 2.556630 16 17 18 19 16 S 0.000000 17 H 2.872092 0.000000 18 H 2.355914 4.218583 0.000000 19 O 1.484657 4.152736 2.710588 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 -3.020274 -1.002829 -0.055321 2 6 0 -1.727152 -1.503309 0.070889 3 6 0 -0.620083 -0.645933 0.138108 4 6 0 -0.825519 0.742519 0.056249 5 6 0 -2.128735 1.236584 -0.076173 6 6 0 -3.222679 0.376817 -0.128476 7 1 0 0.840237 -2.229592 -0.144627 8 1 0 -3.864625 -1.684961 -0.099162 9 1 0 -1.565870 -2.577466 0.125020 10 6 0 0.763020 -1.235799 0.309685 11 6 0 0.329863 1.730005 0.052355 12 1 0 -2.285226 2.311796 -0.139044 13 1 0 -4.226827 0.780127 -0.225220 14 1 0 0.134514 2.555891 0.743782 15 8 0 1.573818 1.173809 0.488432 16 16 0 2.044591 -0.168964 -0.460837 17 1 0 0.443480 2.164012 -0.953362 18 1 0 1.073998 -1.307552 1.359025 19 8 0 3.356960 -0.610955 0.074454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4825746 0.6674559 0.5440629 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 697.6492788106 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000731 -0.000294 0.000014 Ang= 0.09 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=151355679. 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) = -858.244727975 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -0.000014081 -0.000101803 -0.000000949 2 6 0.000115024 0.000038038 0.000021497 3 6 -0.000008010 0.000295095 -0.000056170 4 6 -0.000111332 -0.000179151 0.000014523 5 6 0.000033755 0.000025644 0.000039061 6 6 -0.000010611 0.000066580 -0.000010856 7 1 -0.000011053 0.000087825 0.000043595 8 1 -0.000009684 -0.000005433 -0.000001285 9 1 0.000005016 -0.000012095 -0.000012983 10 6 -0.000143157 -0.000340881 -0.000054073 11 6 0.000223376 -0.000101933 0.000000302 12 1 -0.000008229 0.000001775 0.000020369 13 1 -0.000008495 0.000009172 0.000006753 14 1 0.000029371 -0.000015133 -0.000048384 15 8 -0.000305393 0.000003924 0.000282866 16 16 0.000123747 0.000063144 -0.000170647 17 1 -0.000038490 0.000094280 -0.000056103 18 1 -0.000007678 0.000006534 0.000034116 19 8 0.000145925 0.000064417 -0.000051632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340881 RMS 0.000106584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178823 RMS 0.000054141 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.81D-05 DEPred=-2.48D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 9.7260D-01 3.7037D-01 Trust test= 1.13D+00 RLast= 1.23D-01 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00228 0.01082 0.01477 0.01656 0.02123 Eigenvalues --- 0.02127 0.02138 0.02161 0.02168 0.02175 Eigenvalues --- 0.02282 0.04392 0.05832 0.06199 0.06976 Eigenvalues --- 0.07486 0.09701 0.11906 0.12052 0.12914 Eigenvalues --- 0.15571 0.15999 0.16000 0.16002 0.16016 Eigenvalues --- 0.19127 0.21998 0.22278 0.22696 0.23243 Eigenvalues --- 0.24281 0.24585 0.30180 0.30850 0.33309 Eigenvalues --- 0.33944 0.33995 0.34315 0.34518 0.35011 Eigenvalues --- 0.35084 0.35224 0.35232 0.38137 0.40926 Eigenvalues --- 0.41878 0.45107 0.45873 0.46349 0.46786 Eigenvalues --- 0.63091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.24459455D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26104 -0.46009 0.15248 0.04656 Iteration 1 RMS(Cart)= 0.00315681 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00000971 RMS(Int)= 0.00001265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63112 -0.00004 0.00005 -0.00018 -0.00013 2.63098 R2 2.63868 0.00006 -0.00012 0.00024 0.00012 2.63880 R3 2.05290 -0.00001 0.00001 -0.00004 -0.00002 2.05288 R4 2.64913 0.00009 0.00009 0.00012 0.00021 2.64935 R5 2.05516 0.00001 -0.00003 0.00008 0.00005 2.05521 R6 2.65687 -0.00010 -0.00001 -0.00024 -0.00024 2.65663 R7 2.85990 0.00015 0.00024 -0.00004 0.00021 2.86010 R8 2.64562 0.00004 -0.00003 0.00011 0.00008 2.64570 R9 2.87217 -0.00006 -0.00010 -0.00003 -0.00014 2.87203 R10 2.63117 -0.00002 0.00003 -0.00010 -0.00007 2.63109 R11 2.05670 0.00000 0.00000 0.00002 0.00002 2.05672 R12 2.05306 0.00000 0.00001 -0.00001 -0.00001 2.05305 R13 2.07008 -0.00006 -0.00013 -0.00009 -0.00023 2.06985 R14 3.47127 -0.00004 0.00028 -0.00001 0.00027 3.47155 R15 2.07265 -0.00003 0.00000 -0.00014 -0.00014 2.07251 R16 2.06864 0.00002 0.00012 0.00000 0.00012 2.06877 R17 2.70366 0.00003 -0.00013 -0.00014 -0.00029 2.70337 R18 2.08105 -0.00001 -0.00012 0.00011 0.00000 2.08104 R19 3.23236 -0.00018 0.00086 -0.00058 0.00028 3.23264 R20 2.80560 -0.00012 0.00013 -0.00022 -0.00009 2.80551 A1 2.08810 -0.00002 -0.00012 -0.00003 -0.00015 2.08795 A2 2.09418 0.00000 0.00012 -0.00013 -0.00001 2.09416 A3 2.10091 0.00002 0.00000 0.00016 0.00016 2.10107 A4 2.11525 0.00004 0.00031 -0.00007 0.00025 2.11550 A5 2.09125 -0.00002 -0.00011 -0.00001 -0.00013 2.09112 A6 2.07667 -0.00001 -0.00019 0.00008 -0.00012 2.07655 A7 2.07808 -0.00004 -0.00032 0.00014 -0.00019 2.07788 A8 2.08149 0.00000 0.00007 -0.00009 -0.00006 2.08144 A9 2.12357 0.00003 0.00026 -0.00003 0.00027 2.12384 A10 2.08293 0.00003 0.00007 -0.00004 0.00003 2.08296 A11 2.13022 0.00007 0.00034 0.00050 0.00086 2.13108 A12 2.06928 -0.00010 -0.00042 -0.00043 -0.00087 2.06841 A13 2.11414 0.00001 0.00014 -0.00003 0.00012 2.11426 A14 2.08054 -0.00001 -0.00005 -0.00003 -0.00008 2.08046 A15 2.08851 0.00000 -0.00009 0.00006 -0.00004 2.08847 A16 2.08778 -0.00001 -0.00009 0.00003 -0.00006 2.08772 A17 2.10068 0.00002 0.00002 0.00011 0.00013 2.10081 A18 2.09473 -0.00001 0.00007 -0.00014 -0.00007 2.09466 A19 1.95088 0.00006 -0.00023 0.00000 -0.00025 1.95064 A20 1.94302 -0.00015 -0.00069 -0.00042 -0.00104 1.94198 A21 1.97478 0.00002 0.00057 0.00021 0.00076 1.97554 A22 1.87941 0.00004 0.00099 -0.00096 0.00000 1.87942 A23 1.89383 0.00001 0.00024 0.00045 0.00069 1.89453 A24 1.81470 0.00002 -0.00088 0.00073 -0.00016 1.81454 A25 1.93147 0.00000 -0.00055 -0.00024 -0.00080 1.93066 A26 1.99061 0.00001 0.00056 0.00062 0.00120 1.99181 A27 1.91434 0.00004 -0.00043 0.00092 0.00049 1.91482 A28 1.82962 0.00001 0.00067 -0.00142 -0.00075 1.82886 A29 1.87330 -0.00002 -0.00050 0.00007 -0.00043 1.87287 A30 1.91970 -0.00004 0.00022 -0.00007 0.00014 1.91984 A31 1.95555 -0.00003 0.00112 0.00105 0.00218 1.95772 A32 1.60191 0.00017 0.00050 0.00067 0.00122 1.60313 A33 1.86771 -0.00010 -0.00002 -0.00024 -0.00028 1.86743 A34 1.85136 -0.00008 -0.00146 -0.00004 -0.00152 1.84984 D1 0.00991 0.00000 0.00016 0.00025 0.00041 0.01032 D2 -3.13829 0.00000 -0.00003 0.00041 0.00037 -3.13792 D3 -3.13468 0.00000 0.00019 -0.00011 0.00008 -3.13460 D4 0.00030 0.00000 -0.00001 0.00005 0.00004 0.00035 D5 0.00149 0.00000 0.00009 -0.00008 0.00001 0.00150 D6 -3.13961 -0.00001 0.00008 -0.00052 -0.00044 -3.14005 D7 -3.13709 0.00000 0.00006 0.00028 0.00034 -3.13675 D8 0.00499 -0.00001 0.00005 -0.00016 -0.00011 0.00488 D9 -0.01640 -0.00001 -0.00020 -0.00031 -0.00051 -0.01691 D10 3.11530 0.00000 0.00098 0.00106 0.00204 3.11734 D11 3.13174 0.00000 0.00000 -0.00047 -0.00047 3.13127 D12 -0.01974 0.00001 0.00117 0.00090 0.00207 -0.01766 D13 0.01150 0.00000 -0.00002 0.00020 0.00018 0.01168 D14 -3.08761 0.00002 0.00029 -0.00066 -0.00038 -3.08799 D15 -3.11996 -0.00001 -0.00122 -0.00121 -0.00243 -3.12239 D16 0.06412 0.00001 -0.00092 -0.00207 -0.00298 0.06113 D17 0.52655 0.00006 -0.00266 0.00005 -0.00261 0.52394 D18 2.62917 0.00004 -0.00203 -0.00146 -0.00350 2.62567 D19 -1.61773 -0.00002 -0.00323 -0.00069 -0.00391 -1.62165 D20 -2.62520 0.00007 -0.00146 0.00146 0.00000 -2.62520 D21 -0.52257 0.00005 -0.00083 -0.00006 -0.00089 -0.52346 D22 1.51371 -0.00001 -0.00202 0.00072 -0.00130 1.51240 D23 -0.00038 0.00000 0.00026 -0.00003 0.00023 -0.00014 D24 3.14128 0.00001 0.00037 0.00011 0.00048 -3.14143 D25 3.10022 -0.00001 -0.00001 0.00082 0.00081 3.10103 D26 -0.04131 0.00000 0.00010 0.00096 0.00106 -0.04026 D27 -2.33209 0.00002 0.00246 0.00585 0.00831 -2.32378 D28 -0.27438 0.00004 0.00330 0.00427 0.00757 -0.26681 D29 1.88751 0.00002 0.00367 0.00534 0.00902 1.89653 D30 0.85166 0.00003 0.00275 0.00499 0.00774 0.85940 D31 2.90937 0.00005 0.00359 0.00341 0.00700 2.91637 D32 -1.21192 0.00003 0.00397 0.00448 0.00845 -1.20347 D33 -0.00622 0.00000 -0.00030 -0.00003 -0.00033 -0.00655 D34 3.13489 0.00000 -0.00029 0.00040 0.00011 3.13500 D35 3.13532 -0.00002 -0.00041 -0.00017 -0.00058 3.13474 D36 -0.00676 -0.00001 -0.00040 0.00027 -0.00013 -0.00689 D37 0.99636 -0.00003 0.00023 0.00037 0.00060 0.99697 D38 2.87105 -0.00007 -0.00116 0.00052 -0.00063 2.87042 D39 3.14056 -0.00002 0.00018 -0.00054 -0.00036 3.14020 D40 -1.26793 -0.00006 -0.00121 -0.00039 -0.00159 -1.26953 D41 -1.13541 0.00001 0.00046 -0.00010 0.00035 -1.13506 D42 0.73927 -0.00003 -0.00093 0.00005 -0.00088 0.73839 D43 1.00692 -0.00013 -0.00374 -0.00402 -0.00776 0.99917 D44 3.12217 -0.00011 -0.00365 -0.00493 -0.00857 3.11360 D45 -1.15208 -0.00015 -0.00377 -0.00562 -0.00939 -1.16148 D46 -1.28110 0.00004 0.00163 0.00154 0.00316 -1.27794 D47 3.11231 0.00010 0.00170 0.00158 0.00326 3.11557 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013368 0.001800 NO RMS Displacement 0.003157 0.001200 NO Predicted change in Energy=-2.522649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865165 2.549537 0.009060 2 6 0 -4.098967 1.958897 -0.250278 3 6 0 -5.258913 2.732970 -0.394729 4 6 0 -5.170093 4.128886 -0.253748 5 6 0 -3.926350 4.713796 0.012917 6 6 0 -2.777980 3.936972 0.140723 7 1 0 -6.610105 1.034936 -0.291428 8 1 0 -1.977847 1.931131 0.110900 9 1 0 -4.170848 0.878293 -0.349970 10 6 0 -6.571498 2.047418 -0.707496 11 6 0 -6.393397 5.027660 -0.328321 12 1 0 -3.860288 5.794692 0.121772 13 1 0 -1.821080 4.410553 0.341692 14 1 0 -6.202304 5.885495 -0.981060 15 8 0 -7.549979 4.395910 -0.884844 16 16 0 -7.993754 2.986858 -0.022338 17 1 0 -6.625351 5.423110 0.672954 18 1 0 -6.784213 1.991419 -1.781938 19 8 0 -9.216340 2.468922 -0.686489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392257 0.000000 3 C 2.434486 1.401974 0.000000 4 C 2.806440 2.419954 1.405826 0.000000 5 C 2.410424 2.772821 2.421894 1.400045 0.000000 6 C 1.396392 2.410533 2.809156 2.432004 1.392315 7 H 4.050789 2.676045 2.172490 3.412856 4.563900 8 H 1.086338 2.151829 3.415260 3.892753 3.398453 9 H 2.150993 1.087571 2.150747 3.402073 3.860382 10 C 3.808213 2.516008 1.513501 2.549967 3.824314 11 C 4.324736 3.832468 2.560678 1.519813 2.510235 12 H 3.396175 3.861180 3.405446 2.152095 1.088370 13 H 2.159661 3.398502 3.895548 3.413176 2.152257 14 H 4.821354 4.514006 3.342482 2.163358 2.746059 15 O 5.114259 4.272142 2.873077 2.476579 3.746694 16 S 5.147297 4.034604 2.771730 3.054643 4.418974 17 H 4.778826 4.385857 3.200617 2.156749 2.867644 18 H 4.344895 3.091535 2.191070 3.083750 4.335922 19 O 6.389657 5.161193 3.976943 4.394867 5.789009 6 7 8 9 10 6 C 0.000000 7 H 4.826361 0.000000 8 H 2.159745 4.735278 0.000000 9 H 3.396524 2.444983 2.475908 0.000000 10 C 4.322114 1.095319 4.667433 2.694030 0.000000 11 C 3.805371 3.998772 5.410961 4.707169 3.009541 12 H 2.150087 5.512487 4.297767 4.948734 4.698979 13 H 1.086428 5.893250 2.495070 4.298449 5.408482 14 H 4.096478 4.916281 5.888583 5.440327 3.865485 15 O 4.902488 3.540008 6.173759 4.906959 2.550352 16 S 5.304112 2.407674 6.109292 4.378127 1.837063 17 H 4.158622 4.492921 5.840301 5.265578 3.647442 18 H 4.850949 1.779549 5.166007 3.181078 1.096727 19 O 6.655218 3.000807 7.302111 5.300974 2.678300 11 12 13 14 15 11 C 0.000000 12 H 2.684690 0.000000 13 H 4.662169 2.474384 0.000000 14 H 1.094744 2.590275 4.808352 0.000000 15 O 1.430562 4.072307 5.858745 2.011057 0.000000 16 S 2.611444 4.999024 6.345181 3.539850 1.710637 17 H 1.101241 2.843844 4.920978 1.768765 2.082500 18 H 3.388879 5.161233 5.915632 4.017941 2.678200 19 O 3.826804 6.356203 7.714723 4.565540 2.555266 16 17 18 19 16 S 0.000000 17 H 2.879458 0.000000 18 H 2.355861 4.222349 0.000000 19 O 1.484611 4.157948 2.709844 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 -3.019974 -1.002769 -0.056320 2 6 0 -1.727100 -1.503133 0.072098 3 6 0 -0.619878 -0.645897 0.140918 4 6 0 -0.825087 0.742384 0.057767 5 6 0 -2.128070 1.236474 -0.077271 6 6 0 -3.222081 0.376920 -0.130639 7 1 0 0.839372 -2.230424 -0.141172 8 1 0 -3.864214 -1.684949 -0.101273 9 1 0 -1.565998 -2.577314 0.126789 10 6 0 0.763165 -1.236264 0.312216 11 6 0 0.329408 1.730800 0.055843 12 1 0 -2.284245 2.311659 -0.141587 13 1 0 -4.225938 0.780427 -0.229524 14 1 0 0.134777 2.552269 0.752818 15 8 0 1.575614 1.175003 0.485461 16 16 0 2.043312 -0.170225 -0.462115 17 1 0 0.439444 2.171441 -0.947381 18 1 0 1.076011 -1.306227 1.361045 19 8 0 3.356325 -0.610550 0.072844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4808446 0.6676606 0.5441681 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 697.6385465599 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000055 0.000033 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.244732087 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 -0.000032809 -0.000064658 -0.000008512 2 6 0.000087616 -0.000005270 -0.000024166 3 6 0.000000926 0.000125285 0.000026401 4 6 -0.000140906 -0.000139936 0.000023677 5 6 0.000084919 0.000019024 0.000036043 6 6 -0.000030047 0.000068119 -0.000000073 7 1 -0.000040156 0.000026005 0.000033096 8 1 0.000000644 0.000000521 -0.000002885 9 1 -0.000001125 0.000001950 -0.000007567 10 6 -0.000045193 0.000011838 -0.000036071 11 6 0.000175906 0.000026645 -0.000039715 12 1 -0.000005244 -0.000002617 0.000009121 13 1 -0.000001791 0.000000806 0.000003662 14 1 0.000023342 -0.000000358 -0.000026247 15 8 -0.000209487 -0.000230045 0.000250677 16 16 0.000071910 0.000163216 -0.000205196 17 1 -0.000013915 0.000016663 -0.000029781 18 1 0.000014579 -0.000018553 -0.000001964 19 8 0.000060829 0.000001364 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250677 RMS 0.000080038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267247 RMS 0.000037784 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -4.11D-06 DEPred=-2.52D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 9.7260D-01 8.0218D-02 Trust test= 1.63D+00 RLast= 2.67D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00194 0.00765 0.01510 0.01700 0.02051 Eigenvalues --- 0.02128 0.02137 0.02146 0.02163 0.02172 Eigenvalues --- 0.02185 0.04458 0.05836 0.06167 0.06790 Eigenvalues --- 0.07416 0.09686 0.12027 0.12086 0.12877 Eigenvalues --- 0.15716 0.15999 0.16000 0.16004 0.16026 Eigenvalues --- 0.19366 0.22003 0.22181 0.22696 0.23223 Eigenvalues --- 0.24443 0.24546 0.29863 0.30737 0.33860 Eigenvalues --- 0.33965 0.34242 0.34401 0.34760 0.35011 Eigenvalues --- 0.35088 0.35224 0.35233 0.38122 0.40917 Eigenvalues --- 0.41873 0.44931 0.45792 0.46378 0.46754 Eigenvalues --- 0.62903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.16976049D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90858 -0.90684 -0.08309 0.12403 -0.04268 Iteration 1 RMS(Cart)= 0.00356956 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00001109 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63098 -0.00003 -0.00014 -0.00004 -0.00017 2.63081 R2 2.63880 0.00005 0.00016 0.00004 0.00020 2.63900 R3 2.05288 0.00000 -0.00002 0.00002 -0.00001 2.05287 R4 2.64935 0.00006 0.00020 0.00006 0.00025 2.64960 R5 2.05521 0.00000 0.00006 -0.00006 0.00000 2.05521 R6 2.65663 -0.00010 -0.00029 -0.00011 -0.00041 2.65622 R7 2.86010 0.00004 0.00009 -0.00011 -0.00002 2.86008 R8 2.64570 0.00006 0.00007 0.00021 0.00028 2.64598 R9 2.87203 -0.00005 -0.00008 -0.00013 -0.00020 2.87183 R10 2.63109 -0.00004 -0.00005 -0.00015 -0.00020 2.63090 R11 2.05672 0.00000 0.00002 -0.00002 0.00000 2.05673 R12 2.05305 0.00000 -0.00001 0.00000 0.00000 2.05305 R13 2.06985 -0.00001 -0.00024 0.00016 -0.00008 2.06977 R14 3.47155 -0.00005 0.00016 -0.00030 -0.00015 3.47140 R15 2.07251 0.00000 -0.00007 -0.00002 -0.00010 2.07242 R16 2.06877 0.00002 0.00012 0.00003 0.00015 2.06892 R17 2.70337 0.00008 -0.00019 0.00039 0.00020 2.70357 R18 2.08104 -0.00002 0.00000 -0.00008 -0.00008 2.08096 R19 3.23264 -0.00027 -0.00003 -0.00082 -0.00085 3.23179 R20 2.80551 -0.00005 -0.00024 0.00014 -0.00010 2.80541 A1 2.08795 0.00000 -0.00013 0.00005 -0.00007 2.08787 A2 2.09416 0.00000 -0.00005 0.00007 0.00003 2.09419 A3 2.10107 0.00000 0.00018 -0.00013 0.00005 2.10112 A4 2.11550 0.00000 0.00014 -0.00006 0.00007 2.11557 A5 2.09112 0.00000 -0.00011 0.00012 0.00002 2.09113 A6 2.07655 0.00000 -0.00003 -0.00006 -0.00009 2.07646 A7 2.07788 0.00000 -0.00006 0.00004 -0.00001 2.07788 A8 2.08144 0.00002 0.00000 0.00021 0.00024 2.08167 A9 2.12384 -0.00002 0.00005 -0.00025 -0.00022 2.12362 A10 2.08296 0.00001 0.00000 -0.00002 -0.00001 2.08295 A11 2.13108 0.00003 0.00067 0.00021 0.00085 2.13193 A12 2.06841 -0.00004 -0.00063 -0.00018 -0.00079 2.06762 A13 2.11426 0.00000 0.00007 -0.00002 0.00005 2.11430 A14 2.08046 0.00000 -0.00008 0.00003 -0.00005 2.08041 A15 2.08847 0.00001 0.00001 -0.00002 0.00000 2.08847 A16 2.08772 0.00000 -0.00003 0.00000 -0.00002 2.08769 A17 2.10081 0.00000 0.00012 -0.00005 0.00007 2.10088 A18 2.09466 0.00000 -0.00009 0.00005 -0.00004 2.09462 A19 1.95064 0.00002 -0.00022 0.00020 0.00000 1.95063 A20 1.94198 0.00000 -0.00095 0.00008 -0.00091 1.94107 A21 1.97554 0.00000 0.00067 -0.00003 0.00066 1.97620 A22 1.87942 -0.00003 -0.00046 -0.00026 -0.00070 1.87871 A23 1.89453 0.00000 0.00061 -0.00018 0.00043 1.89496 A24 1.81454 0.00001 0.00034 0.00016 0.00051 1.81505 A25 1.93066 0.00000 -0.00046 -0.00021 -0.00066 1.93001 A26 1.99181 -0.00001 0.00101 0.00014 0.00112 1.99293 A27 1.91482 0.00002 0.00046 -0.00034 0.00013 1.91496 A28 1.82886 0.00004 -0.00080 0.00039 -0.00040 1.82847 A29 1.87287 0.00000 -0.00024 0.00008 -0.00016 1.87272 A30 1.91984 -0.00003 -0.00010 -0.00004 -0.00013 1.91971 A31 1.95772 0.00005 0.00182 0.00046 0.00225 1.95998 A32 1.60313 0.00002 0.00062 0.00002 0.00061 1.60374 A33 1.86743 -0.00003 -0.00055 0.00045 -0.00007 1.86736 A34 1.84984 -0.00001 -0.00080 0.00006 -0.00073 1.84911 D1 0.01032 0.00000 0.00002 0.00022 0.00024 0.01057 D2 -3.13792 -0.00001 0.00012 0.00030 0.00043 -3.13749 D3 -3.13460 0.00000 -0.00015 0.00012 -0.00003 -3.13463 D4 0.00035 0.00000 -0.00005 0.00021 0.00015 0.00050 D5 0.00150 0.00000 -0.00030 -0.00009 -0.00039 0.00111 D6 -3.14005 0.00000 -0.00016 -0.00027 -0.00042 -3.14048 D7 -3.13675 0.00000 -0.00013 0.00001 -0.00012 -3.13687 D8 0.00488 0.00000 0.00002 -0.00017 -0.00015 0.00473 D9 -0.01691 0.00000 0.00029 0.00013 0.00042 -0.01649 D10 3.11734 -0.00001 0.00104 0.00052 0.00155 3.11889 D11 3.13127 0.00001 0.00019 0.00005 0.00024 3.13151 D12 -0.01766 -0.00001 0.00094 0.00044 0.00137 -0.01629 D13 0.01168 0.00000 -0.00032 -0.00061 -0.00093 0.01075 D14 -3.08799 -0.00001 -0.00156 -0.00084 -0.00240 -3.09039 D15 -3.12239 0.00001 -0.00108 -0.00101 -0.00209 -3.12448 D16 0.06113 0.00001 -0.00232 -0.00124 -0.00357 0.05756 D17 0.52394 0.00005 -0.00107 -0.00024 -0.00130 0.52263 D18 2.62567 0.00002 -0.00247 -0.00037 -0.00283 2.62284 D19 -1.62165 0.00003 -0.00223 -0.00013 -0.00237 -1.62401 D20 -2.62520 0.00003 -0.00031 0.00017 -0.00013 -2.62533 D21 -0.52346 0.00001 -0.00170 0.00003 -0.00166 -0.52512 D22 1.51240 0.00001 -0.00146 0.00027 -0.00120 1.51120 D23 -0.00014 0.00000 0.00004 0.00076 0.00079 0.00065 D24 -3.14143 0.00000 0.00016 0.00039 0.00055 -3.14088 D25 3.10103 0.00000 0.00127 0.00099 0.00226 3.10329 D26 -0.04026 0.00001 0.00139 0.00062 0.00201 -0.03825 D27 -2.32378 0.00002 0.00753 0.00172 0.00926 -2.31453 D28 -0.26681 0.00006 0.00685 0.00217 0.00902 -0.25779 D29 1.89653 0.00001 0.00782 0.00196 0.00977 1.90630 D30 0.85940 0.00002 0.00628 0.00149 0.00777 0.86717 D31 2.91637 0.00005 0.00560 0.00194 0.00754 2.92391 D32 -1.20347 0.00001 0.00656 0.00173 0.00829 -1.19518 D33 -0.00655 0.00000 0.00027 -0.00040 -0.00013 -0.00668 D34 3.13500 0.00000 0.00013 -0.00023 -0.00010 3.13491 D35 3.13474 0.00000 0.00015 -0.00003 0.00012 3.13486 D36 -0.00689 0.00000 0.00001 0.00014 0.00015 -0.00674 D37 0.99697 0.00000 0.00149 0.00045 0.00193 0.99890 D38 2.87042 0.00000 0.00079 0.00058 0.00135 2.87178 D39 3.14020 0.00000 0.00031 0.00058 0.00089 3.14109 D40 -1.26953 0.00000 -0.00039 0.00071 0.00031 -1.26922 D41 -1.13506 0.00000 0.00097 0.00034 0.00132 -1.13375 D42 0.73839 0.00000 0.00027 0.00047 0.00074 0.73913 D43 0.99917 -0.00005 -0.00668 -0.00161 -0.00829 0.99087 D44 3.11360 -0.00004 -0.00721 -0.00152 -0.00874 3.10487 D45 -1.16148 -0.00003 -0.00796 -0.00124 -0.00919 -1.17067 D46 -1.27794 0.00004 0.00223 0.00044 0.00269 -1.27525 D47 3.11557 0.00006 0.00270 -0.00004 0.00267 3.11825 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.015942 0.001800 NO RMS Displacement 0.003570 0.001200 NO Predicted change in Energy=-1.410589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865213 2.549462 0.009087 2 6 0 -4.098550 1.958869 -0.252074 3 6 0 -5.258793 2.732788 -0.396263 4 6 0 -5.170529 4.128354 -0.253631 5 6 0 -3.927179 4.713315 0.015519 6 6 0 -2.778706 3.936813 0.143210 7 1 0 -6.609455 1.034305 -0.294397 8 1 0 -1.977772 1.931202 0.110693 9 1 0 -4.170062 0.878384 -0.353298 10 6 0 -6.571409 2.047337 -0.709062 11 6 0 -6.392862 5.028063 -0.330670 12 1 0 -3.861665 5.794064 0.126168 13 1 0 -1.822244 4.410488 0.346024 14 1 0 -6.201779 5.881337 -0.989496 15 8 0 -7.552494 4.395612 -0.880279 16 16 0 -7.992134 2.985189 -0.018785 17 1 0 -6.621493 5.430593 0.668497 18 1 0 -6.785980 1.993388 -1.783188 19 8 0 -9.216152 2.467890 -0.680676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392166 0.000000 3 C 2.434572 1.402107 0.000000 4 C 2.806493 2.419877 1.405610 0.000000 5 C 2.410409 2.772715 2.421828 1.400193 0.000000 6 C 1.396501 2.410497 2.809188 2.432075 1.392210 7 H 4.050575 2.676052 2.172443 3.412523 4.563526 8 H 1.086333 2.151759 3.415354 3.892802 3.398440 9 H 2.150920 1.087570 2.150813 3.401937 3.860274 10 C 3.808380 2.516286 1.513488 2.549610 3.824187 11 C 4.324720 3.832753 2.560997 1.519707 2.509683 12 H 3.396184 3.861076 3.405336 2.152200 1.088372 13 H 2.159798 3.398489 3.895579 3.413238 2.152135 14 H 4.819879 4.511443 3.339837 2.162851 2.747388 15 O 5.115648 4.273416 2.874078 2.477473 3.747840 16 S 5.145480 4.033330 2.770804 3.053430 4.417178 17 H 4.779684 4.389255 3.204500 2.156721 2.863599 18 H 4.346709 3.093183 2.191478 3.083392 4.336600 19 O 6.388807 5.160683 3.976400 4.393925 5.787907 6 7 8 9 10 6 C 0.000000 7 H 4.826042 0.000000 8 H 2.159867 4.735083 0.000000 9 H 3.396524 2.445081 2.475853 0.000000 10 C 4.322161 1.095277 4.667653 2.694344 0.000000 11 C 3.804932 3.999792 5.410949 4.707568 3.009948 12 H 2.149994 5.512036 4.297789 4.948627 4.698753 13 H 1.086426 5.892889 2.495281 4.298495 5.408535 14 H 4.096538 4.913561 5.886953 5.437110 3.861971 15 O 4.903782 3.539911 6.175182 4.908101 2.550733 16 S 5.302043 2.407014 6.107390 4.377073 1.836984 17 H 4.156238 4.500518 5.841320 5.270312 3.653300 18 H 4.852438 1.779748 5.168125 3.182900 1.096676 19 O 6.654114 2.999875 7.301263 5.300636 2.678122 11 12 13 14 15 11 C 0.000000 12 H 2.683732 0.000000 13 H 4.661530 2.474239 0.000000 14 H 1.094825 2.593927 4.809089 0.000000 15 O 1.430668 4.073184 5.860018 2.010905 0.000000 16 S 2.613097 4.997156 6.342878 3.540526 1.710189 17 H 1.101198 2.835997 4.917051 1.768692 2.082464 18 H 3.387271 5.161628 5.917313 4.010908 2.678333 19 O 3.827265 6.354917 7.713474 4.564366 2.554156 16 17 18 19 16 S 0.000000 17 H 2.886350 0.000000 18 H 2.356182 4.225186 0.000000 19 O 1.484560 4.162948 2.710429 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 -3.019645 -1.002770 -0.056978 2 6 0 -1.727077 -1.503064 0.073792 3 6 0 -0.619714 -0.645841 0.143212 4 6 0 -0.824620 0.742187 0.058756 5 6 0 -2.127431 1.236321 -0.079291 6 6 0 -3.221424 0.376961 -0.133412 7 1 0 0.839513 -2.230616 -0.137233 8 1 0 -3.863889 -1.684907 -0.102373 9 1 0 -1.566111 -2.577200 0.129738 10 6 0 0.763337 -1.235998 0.315053 11 6 0 0.328943 1.731530 0.060371 12 1 0 -2.283311 2.311458 -0.145136 13 1 0 -4.225017 0.780563 -0.234546 14 1 0 0.134746 2.548000 0.763439 15 8 0 1.577449 1.175467 0.483263 16 16 0 2.041896 -0.171074 -0.463237 17 1 0 0.435809 2.179289 -0.939994 18 1 0 1.077304 -1.304110 1.363615 19 8 0 3.355853 -0.610623 0.069895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4795829 0.6678544 0.5443041 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 697.6579140692 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 -0.000054 0.000031 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355679. 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) = -858.244733837 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 -0.000028714 -0.000023835 -0.000004957 2 6 0.000034210 -0.000009053 -0.000004540 3 6 0.000013416 -0.000023344 -0.000008473 4 6 -0.000055269 -0.000044577 0.000004765 5 6 0.000044525 0.000008501 0.000000050 6 6 -0.000025659 0.000028905 0.000004017 7 1 -0.000004117 -0.000017306 -0.000004608 8 1 0.000004765 0.000003449 -0.000004064 9 1 -0.000005317 0.000002746 -0.000000683 10 6 0.000009090 0.000083898 0.000037306 11 6 0.000048540 0.000059100 0.000011677 12 1 -0.000003224 0.000000049 0.000004200 13 1 0.000002229 -0.000006838 0.000005043 14 1 -0.000016865 -0.000019091 -0.000008160 15 8 -0.000049822 -0.000141582 0.000100721 16 16 0.000051429 0.000139229 -0.000103114 17 1 -0.000010314 -0.000009090 -0.000005146 18 1 0.000003971 -0.000017538 -0.000016338 19 8 -0.000012875 -0.000013623 -0.000007695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141582 RMS 0.000040698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159969 RMS 0.000019216 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.75D-06 DEPred=-1.41D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 9.7260D-01 8.3380D-02 Trust test= 1.24D+00 RLast= 2.78D-02 DXMaxT set to 5.78D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00669 0.01502 0.01624 0.02055 Eigenvalues --- 0.02128 0.02137 0.02149 0.02170 0.02173 Eigenvalues --- 0.02183 0.04416 0.05713 0.06040 0.06846 Eigenvalues --- 0.07369 0.09656 0.12048 0.12084 0.12886 Eigenvalues --- 0.15630 0.15998 0.16001 0.16007 0.16033 Eigenvalues --- 0.19252 0.22000 0.22028 0.22711 0.23202 Eigenvalues --- 0.24536 0.24632 0.29488 0.30673 0.32338 Eigenvalues --- 0.33952 0.34051 0.34360 0.34492 0.35011 Eigenvalues --- 0.35091 0.35224 0.35233 0.38180 0.40786 Eigenvalues --- 0.41889 0.44708 0.45749 0.46392 0.46671 Eigenvalues --- 0.62994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.63113373D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28099 -0.32614 -0.02989 0.12140 -0.04635 Iteration 1 RMS(Cart)= 0.00044232 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63081 -0.00002 -0.00005 -0.00003 -0.00009 2.63073 R2 2.63900 0.00002 0.00008 0.00000 0.00007 2.63908 R3 2.05287 0.00000 0.00000 0.00001 0.00000 2.05288 R4 2.64960 0.00001 0.00005 0.00001 0.00005 2.64965 R5 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05520 R6 2.65622 -0.00001 -0.00012 0.00004 -0.00008 2.65614 R7 2.86008 -0.00003 -0.00002 -0.00008 -0.00010 2.85998 R8 2.64598 0.00002 0.00009 0.00002 0.00011 2.64609 R9 2.87183 0.00000 -0.00007 0.00006 -0.00002 2.87181 R10 2.63090 -0.00002 -0.00006 -0.00002 -0.00008 2.63081 R11 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R12 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R13 2.06977 0.00002 0.00002 0.00003 0.00006 2.06983 R14 3.47140 -0.00001 -0.00015 0.00004 -0.00011 3.47129 R15 2.07242 0.00001 -0.00002 0.00007 0.00004 2.07246 R16 2.06892 -0.00001 0.00000 -0.00004 -0.00004 2.06888 R17 2.70357 0.00001 0.00015 -0.00003 0.00013 2.70370 R18 2.08096 -0.00001 0.00000 -0.00004 -0.00003 2.08093 R19 3.23179 -0.00016 -0.00053 -0.00025 -0.00078 3.23101 R20 2.80541 0.00002 -0.00001 0.00005 0.00004 2.80545 A1 2.08787 0.00001 0.00001 0.00001 0.00002 2.08789 A2 2.09419 0.00000 -0.00001 0.00005 0.00004 2.09423 A3 2.10112 -0.00001 0.00000 -0.00006 -0.00005 2.10106 A4 2.11557 -0.00001 -0.00004 -0.00002 -0.00006 2.11551 A5 2.09113 0.00001 0.00003 0.00005 0.00008 2.09121 A6 2.07646 0.00000 0.00002 -0.00003 -0.00002 2.07645 A7 2.07788 0.00002 0.00006 0.00002 0.00008 2.07795 A8 2.08167 0.00002 0.00000 0.00006 0.00006 2.08173 A9 2.12362 -0.00003 -0.00005 -0.00008 -0.00013 2.12348 A10 2.08295 -0.00001 -0.00001 -0.00002 -0.00003 2.08291 A11 2.13193 0.00001 0.00011 0.00008 0.00020 2.13213 A12 2.06762 -0.00001 -0.00009 -0.00006 -0.00015 2.06747 A13 2.11430 -0.00001 -0.00002 -0.00002 -0.00003 2.11427 A14 2.08041 0.00000 0.00000 -0.00001 -0.00001 2.08040 A15 2.08847 0.00001 0.00002 0.00002 0.00004 2.08852 A16 2.08769 0.00001 0.00001 0.00003 0.00003 2.08773 A17 2.10088 -0.00001 0.00001 -0.00008 -0.00006 2.10081 A18 2.09462 0.00000 -0.00002 0.00005 0.00003 2.09465 A19 1.95063 -0.00001 0.00004 -0.00007 -0.00003 1.95060 A20 1.94107 0.00002 0.00016 0.00005 0.00020 1.94128 A21 1.97620 0.00000 -0.00003 0.00003 0.00000 1.97621 A22 1.87871 0.00000 -0.00048 0.00029 -0.00020 1.87852 A23 1.89496 -0.00001 0.00002 -0.00020 -0.00018 1.89478 A24 1.81505 -0.00001 0.00028 -0.00008 0.00020 1.81525 A25 1.93001 0.00001 -0.00006 0.00007 0.00001 1.93002 A26 1.99293 -0.00001 0.00010 -0.00006 0.00005 1.99297 A27 1.91496 0.00001 0.00017 0.00001 0.00018 1.91514 A28 1.82847 -0.00001 -0.00017 -0.00011 -0.00028 1.82818 A29 1.87272 0.00001 0.00005 0.00010 0.00015 1.87287 A30 1.91971 -0.00001 -0.00011 -0.00001 -0.00012 1.91958 A31 1.95998 0.00003 0.00021 0.00013 0.00034 1.96032 A32 1.60374 0.00001 0.00027 0.00004 0.00031 1.60405 A33 1.86736 0.00000 -0.00008 -0.00004 -0.00012 1.86724 A34 1.84911 0.00000 0.00011 -0.00010 0.00001 1.84913 D1 0.01057 0.00000 0.00002 0.00002 0.00004 0.01061 D2 -3.13749 0.00000 0.00012 0.00001 0.00013 -3.13737 D3 -3.13463 0.00000 -0.00004 0.00010 0.00006 -3.13456 D4 0.00050 0.00000 0.00005 0.00010 0.00015 0.00065 D5 0.00111 0.00000 -0.00010 -0.00012 -0.00023 0.00089 D6 -3.14048 0.00000 -0.00014 0.00001 -0.00013 -3.14061 D7 -3.13687 0.00000 -0.00004 -0.00021 -0.00025 -3.13712 D8 0.00473 0.00000 -0.00007 -0.00008 -0.00016 0.00458 D9 -0.01649 0.00000 0.00015 0.00003 0.00018 -0.01632 D10 3.11889 -0.00001 0.00020 0.00000 0.00021 3.11910 D11 3.13151 0.00000 0.00006 0.00003 0.00009 3.13160 D12 -0.01629 0.00000 0.00011 0.00001 0.00012 -0.01616 D13 0.01075 0.00000 -0.00024 0.00004 -0.00021 0.01054 D14 -3.09039 0.00000 -0.00063 -0.00006 -0.00069 -3.09108 D15 -3.12448 0.00001 -0.00030 0.00006 -0.00024 -3.12472 D16 0.05756 0.00001 -0.00068 -0.00004 -0.00072 0.05684 D17 0.52263 0.00000 0.00102 -0.00030 0.00072 0.52335 D18 2.62284 0.00002 0.00054 0.00005 0.00059 2.62344 D19 -1.62401 0.00002 0.00099 -0.00001 0.00098 -1.62303 D20 -2.62533 0.00000 0.00108 -0.00032 0.00075 -2.62458 D21 -0.52512 0.00001 0.00060 0.00003 0.00063 -0.52450 D22 1.51120 0.00002 0.00104 -0.00003 0.00101 1.51222 D23 0.00065 0.00000 0.00017 -0.00015 0.00002 0.00068 D24 -3.14088 0.00000 0.00007 0.00002 0.00009 -3.14079 D25 3.10329 0.00000 0.00054 -0.00005 0.00050 3.10378 D26 -0.03825 0.00000 0.00045 0.00012 0.00056 -0.03769 D27 -2.31453 0.00002 0.00092 0.00027 0.00119 -2.31333 D28 -0.25779 0.00001 0.00072 0.00015 0.00087 -0.25692 D29 1.90630 0.00000 0.00079 0.00010 0.00089 1.90719 D30 0.86717 0.00002 0.00054 0.00017 0.00071 0.86789 D31 2.92391 0.00001 0.00034 0.00005 0.00039 2.92430 D32 -1.19518 0.00000 0.00041 0.00000 0.00041 -1.19477 D33 -0.00668 0.00000 0.00000 0.00019 0.00019 -0.00648 D34 3.13491 0.00000 0.00004 0.00006 0.00010 3.13501 D35 3.13486 0.00000 0.00010 0.00003 0.00013 3.13499 D36 -0.00674 0.00000 0.00014 -0.00010 0.00003 -0.00671 D37 0.99890 0.00000 -0.00035 -0.00003 -0.00038 0.99852 D38 2.87178 0.00001 -0.00015 -0.00012 -0.00028 2.87150 D39 3.14109 0.00001 -0.00053 0.00011 -0.00042 3.14068 D40 -1.26922 0.00001 -0.00033 0.00001 -0.00032 -1.26954 D41 -1.13375 0.00000 -0.00058 -0.00003 -0.00061 -1.13436 D42 0.73913 0.00000 -0.00038 -0.00013 -0.00051 0.73862 D43 0.99087 0.00000 -0.00063 -0.00013 -0.00076 0.99012 D44 3.10487 0.00000 -0.00077 -0.00014 -0.00091 3.10396 D45 -1.17067 0.00000 -0.00085 -0.00009 -0.00094 -1.17161 D46 -1.27525 0.00001 0.00049 0.00007 0.00055 -1.27470 D47 3.11825 0.00001 0.00048 0.00011 0.00058 3.11883 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-1.121259D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5135 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5197 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3922 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(10,16) 1.837 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0967 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0948 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1012 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7102 -DE/DX = -0.0002 ! ! R20 R(16,19) 1.4846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6263 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9883 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.3851 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2132 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8132 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.9725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0536 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2711 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6743 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.1506 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.466 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1407 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.1987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.616 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.3713 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0127 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.763 -DE/DX = 0.0 ! ! A20 A(3,10,16) 111.2153 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.2281 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.6423 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.5731 -DE/DX = 0.0 ! ! A24 A(16,10,18) 103.9948 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5812 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.1862 -DE/DX = 0.0 ! ! A27 A(4,11,17) 109.7189 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.7633 -DE/DX = 0.0 ! ! A29 A(14,11,17) 107.2988 -DE/DX = 0.0 ! ! A30 A(15,11,17) 109.9911 -DE/DX = 0.0 ! ! A31 A(11,15,16) 112.2985 -DE/DX = 0.0 ! ! A32 A(10,16,15) 91.8878 -DE/DX = 0.0 ! ! A33 A(10,16,19) 106.9918 -DE/DX = 0.0 ! ! A34 A(15,16,19) 105.9464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.6054 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.765 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6009 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0286 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0636 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7292 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.945 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6994 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4224 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.9332 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.616 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.0664 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.0195 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 3.2981 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 29.9447 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 150.2779 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -93.0491 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -150.4206 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -30.0874 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 86.5856 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0374 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9594 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.8053 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1915 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -132.6127 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -14.7703 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 109.223 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 49.6854 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 167.5279 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -68.4788 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.3826 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.617 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6141 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.3863 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 57.2328 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) 164.5407 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 179.9713 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) -72.7209 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -64.9589 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 42.349 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 56.7729 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 177.8958 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -67.0742 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -73.0665 -DE/DX = 0.0 ! ! D47 D(11,15,16,19) 178.6624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865213 2.549462 0.009087 2 6 0 -4.098550 1.958869 -0.252074 3 6 0 -5.258793 2.732788 -0.396263 4 6 0 -5.170529 4.128354 -0.253631 5 6 0 -3.927179 4.713315 0.015519 6 6 0 -2.778706 3.936813 0.143210 7 1 0 -6.609455 1.034305 -0.294397 8 1 0 -1.977772 1.931202 0.110693 9 1 0 -4.170062 0.878384 -0.353298 10 6 0 -6.571409 2.047337 -0.709062 11 6 0 -6.392862 5.028063 -0.330670 12 1 0 -3.861665 5.794064 0.126168 13 1 0 -1.822244 4.410488 0.346024 14 1 0 -6.201779 5.881337 -0.989496 15 8 0 -7.552494 4.395612 -0.880279 16 16 0 -7.992134 2.985189 -0.018785 17 1 0 -6.621493 5.430593 0.668497 18 1 0 -6.785980 1.993388 -1.783188 19 8 0 -9.216152 2.467890 -0.680676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392166 0.000000 3 C 2.434572 1.402107 0.000000 4 C 2.806493 2.419877 1.405610 0.000000 5 C 2.410409 2.772715 2.421828 1.400193 0.000000 6 C 1.396501 2.410497 2.809188 2.432075 1.392210 7 H 4.050575 2.676052 2.172443 3.412523 4.563526 8 H 1.086333 2.151759 3.415354 3.892802 3.398440 9 H 2.150920 1.087570 2.150813 3.401937 3.860274 10 C 3.808380 2.516286 1.513488 2.549610 3.824187 11 C 4.324720 3.832753 2.560997 1.519707 2.509683 12 H 3.396184 3.861076 3.405336 2.152200 1.088372 13 H 2.159798 3.398489 3.895579 3.413238 2.152135 14 H 4.819879 4.511443 3.339837 2.162851 2.747388 15 O 5.115648 4.273416 2.874078 2.477473 3.747840 16 S 5.145480 4.033330 2.770804 3.053430 4.417178 17 H 4.779684 4.389255 3.204500 2.156721 2.863599 18 H 4.346709 3.093183 2.191478 3.083392 4.336600 19 O 6.388807 5.160683 3.976400 4.393925 5.787907 6 7 8 9 10 6 C 0.000000 7 H 4.826042 0.000000 8 H 2.159867 4.735083 0.000000 9 H 3.396524 2.445081 2.475853 0.000000 10 C 4.322161 1.095277 4.667653 2.694344 0.000000 11 C 3.804932 3.999792 5.410949 4.707568 3.009948 12 H 2.149994 5.512036 4.297789 4.948627 4.698753 13 H 1.086426 5.892889 2.495281 4.298495 5.408535 14 H 4.096538 4.913561 5.886953 5.437110 3.861971 15 O 4.903782 3.539911 6.175182 4.908101 2.550733 16 S 5.302043 2.407014 6.107390 4.377073 1.836984 17 H 4.156238 4.500518 5.841320 5.270312 3.653300 18 H 4.852438 1.779748 5.168125 3.182900 1.096676 19 O 6.654114 2.999875 7.301263 5.300636 2.678122 11 12 13 14 15 11 C 0.000000 12 H 2.683732 0.000000 13 H 4.661530 2.474239 0.000000 14 H 1.094825 2.593927 4.809089 0.000000 15 O 1.430668 4.073184 5.860018 2.010905 0.000000 16 S 2.613097 4.997156 6.342878 3.540526 1.710189 17 H 1.101198 2.835997 4.917051 1.768692 2.082464 18 H 3.387271 5.161628 5.917313 4.010908 2.678333 19 O 3.827265 6.354917 7.713474 4.564366 2.554156 16 17 18 19 16 S 0.000000 17 H 2.886350 0.000000 18 H 2.356182 4.225186 0.000000 19 O 1.484560 4.162948 2.710429 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 -3.019645 -1.002770 -0.056978 2 6 0 -1.727077 -1.503064 0.073792 3 6 0 -0.619714 -0.645841 0.143212 4 6 0 -0.824620 0.742187 0.058756 5 6 0 -2.127431 1.236321 -0.079291 6 6 0 -3.221424 0.376961 -0.133412 7 1 0 0.839513 -2.230616 -0.137233 8 1 0 -3.863889 -1.684907 -0.102373 9 1 0 -1.566111 -2.577200 0.129738 10 6 0 0.763337 -1.235998 0.315053 11 6 0 0.328943 1.731530 0.060371 12 1 0 -2.283311 2.311458 -0.145136 13 1 0 -4.225017 0.780563 -0.234546 14 1 0 0.134746 2.548000 0.763439 15 8 0 1.577449 1.175467 0.483263 16 16 0 2.041896 -0.171074 -0.463237 17 1 0 0.435809 2.179289 -0.939994 18 1 0 1.077304 -1.304110 1.363615 19 8 0 3.355853 -0.610623 0.069895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4795829 0.6678544 0.5443041 ********************************************************************** 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 -- -89.02580 -19.17853 -19.13317 -10.25854 -10.22217 Alpha occ. eigenvalues -- -10.21989 -10.21468 -10.20509 -10.20506 -10.20421 Alpha occ. eigenvalues -- -10.20316 -8.06790 -6.03325 -6.03069 -6.02502 Alpha occ. eigenvalues -- -1.07118 -1.00641 -0.87477 -0.80186 -0.78112 Alpha occ. eigenvalues -- -0.74180 -0.68195 -0.64728 -0.61803 -0.57431 Alpha occ. eigenvalues -- -0.52870 -0.50397 -0.48462 -0.48243 -0.46815 Alpha occ. eigenvalues -- -0.44359 -0.43420 -0.42924 -0.42295 -0.39883 Alpha occ. eigenvalues -- -0.38225 -0.36458 -0.35769 -0.34933 -0.30259 Alpha occ. eigenvalues -- -0.29808 -0.26385 -0.25537 -0.24051 Alpha virt. eigenvalues -- -0.02123 -0.01995 0.00099 0.04308 0.08420 Alpha virt. eigenvalues -- 0.09100 0.10738 0.11360 0.11945 0.13910 Alpha virt. eigenvalues -- 0.14553 0.16322 0.17064 0.18749 0.19740 Alpha virt. eigenvalues -- 0.23546 0.24401 0.29405 0.30448 0.31006 Alpha virt. eigenvalues -- 0.32920 0.34338 0.36737 0.41331 0.44983 Alpha virt. eigenvalues -- 0.47904 0.49204 0.50044 0.51086 0.51907 Alpha virt. eigenvalues -- 0.54274 0.55178 0.56334 0.58596 0.59208 Alpha virt. eigenvalues -- 0.59929 0.60234 0.60751 0.62147 0.64397 Alpha virt. eigenvalues -- 0.66605 0.67971 0.69047 0.70084 0.75258 Alpha virt. eigenvalues -- 0.78306 0.80501 0.81789 0.82478 0.83178 Alpha virt. eigenvalues -- 0.83919 0.84714 0.86321 0.86898 0.89679 Alpha virt. eigenvalues -- 0.90659 0.91303 0.93879 0.95760 0.96158 Alpha virt. eigenvalues -- 0.98596 1.03387 1.04446 1.05456 1.08424 Alpha virt. eigenvalues -- 1.09680 1.11456 1.12959 1.16571 1.17656 Alpha virt. eigenvalues -- 1.19416 1.22201 1.24236 1.26166 1.29904 Alpha virt. eigenvalues -- 1.36196 1.42062 1.42925 1.43853 1.46932 Alpha virt. eigenvalues -- 1.47537 1.49403 1.56920 1.60994 1.63820 Alpha virt. eigenvalues -- 1.70657 1.75992 1.76674 1.78223 1.81812 Alpha virt. eigenvalues -- 1.83487 1.84471 1.85651 1.88867 1.89226 Alpha virt. eigenvalues -- 1.91120 1.91563 1.95833 1.99304 2.02467 Alpha virt. eigenvalues -- 2.03217 2.04606 2.08790 2.09562 2.13240 Alpha virt. eigenvalues -- 2.15695 2.17644 2.20670 2.21673 2.25931 Alpha virt. eigenvalues -- 2.26084 2.27584 2.30451 2.33922 2.37216 Alpha virt. eigenvalues -- 2.39386 2.45530 2.51106 2.59784 2.62688 Alpha virt. eigenvalues -- 2.64506 2.72141 2.72644 2.75534 2.77222 Alpha virt. eigenvalues -- 2.79943 2.89141 2.93450 3.09272 3.39339 Alpha virt. eigenvalues -- 3.71524 3.95653 4.02652 4.07995 4.10520 Alpha virt. eigenvalues -- 4.12899 4.24039 4.26874 4.38072 4.40869 Alpha virt. eigenvalues -- 4.71338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856528 0.534150 -0.023117 -0.043130 -0.025878 0.541083 2 C 0.534150 4.973285 0.516339 -0.023734 -0.060144 -0.025857 3 C -0.023117 0.516339 4.841365 0.549903 -0.019339 -0.041613 4 C -0.043130 -0.023734 0.549903 4.897212 0.456987 -0.011528 5 C -0.025878 -0.060144 -0.019339 0.456987 5.024129 0.522968 6 C 0.541083 -0.025857 -0.041613 -0.011528 0.522968 4.858036 7 H 0.000119 -0.006138 -0.029077 0.004346 -0.000059 0.000000 8 H 0.358113 -0.039506 0.003926 0.000936 0.004465 -0.041287 9 H -0.042240 0.352436 -0.042213 0.005489 0.000732 0.004506 10 C 0.006780 -0.054085 0.193409 -0.061425 0.013148 -0.000458 11 C 0.000060 0.008576 -0.041897 0.298692 -0.062694 0.005109 12 H 0.004687 0.000681 0.004357 -0.052650 0.361114 -0.041819 13 H -0.041221 0.004458 0.000887 0.003653 -0.039687 0.358655 14 H 0.000012 -0.000080 0.001374 -0.039505 -0.001303 0.000025 15 O 0.000003 0.000086 -0.017817 -0.017382 0.003033 -0.000061 16 S -0.000264 -0.000448 0.016681 -0.011219 -0.002296 0.000094 17 H 0.000061 -0.000306 -0.004096 -0.043847 0.000807 -0.000256 18 H -0.000157 -0.003458 -0.014663 -0.001870 -0.000293 0.000052 19 O 0.000000 -0.000024 0.002323 0.000039 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000119 0.358113 -0.042240 0.006780 0.000060 0.004687 2 C -0.006138 -0.039506 0.352436 -0.054085 0.008576 0.000681 3 C -0.029077 0.003926 -0.042213 0.193409 -0.041897 0.004357 4 C 0.004346 0.000936 0.005489 -0.061425 0.298692 -0.052650 5 C -0.000059 0.004465 0.000732 0.013148 -0.062694 0.361114 6 C 0.000000 -0.041287 0.004506 -0.000458 0.005109 -0.041819 7 H 0.544444 -0.000010 0.005589 0.333442 0.000088 0.000003 8 H -0.000010 0.586942 -0.005476 -0.000170 0.000008 -0.000190 9 H 0.005589 -0.005476 0.596678 -0.009202 -0.000160 0.000020 10 C 0.333442 -0.000170 -0.009202 5.900370 -0.030876 -0.000134 11 C 0.000088 0.000008 -0.000160 -0.030876 5.004640 -0.006560 12 H 0.000003 -0.000190 0.000020 -0.000134 -0.006560 0.599993 13 H 0.000000 -0.005078 -0.000184 0.000008 -0.000142 -0.005367 14 H 0.000007 0.000000 0.000003 -0.000285 0.372244 0.003204 15 O 0.002716 0.000000 0.000005 -0.001936 0.210246 0.000063 16 S -0.017918 -0.000001 0.000307 -0.006555 0.001084 -0.000031 17 H 0.000087 0.000000 0.000002 -0.000212 0.350767 0.001581 18 H -0.022802 0.000001 0.000421 0.319688 0.001146 0.000000 19 O 0.000970 0.000000 0.000001 -0.043170 0.000968 0.000000 13 14 15 16 17 18 1 C -0.041221 0.000012 0.000003 -0.000264 0.000061 -0.000157 2 C 0.004458 -0.000080 0.000086 -0.000448 -0.000306 -0.003458 3 C 0.000887 0.001374 -0.017817 0.016681 -0.004096 -0.014663 4 C 0.003653 -0.039505 -0.017382 -0.011219 -0.043847 -0.001870 5 C -0.039687 -0.001303 0.003033 -0.002296 0.000807 -0.000293 6 C 0.358655 0.000025 -0.000061 0.000094 -0.000256 0.000052 7 H 0.000000 0.000007 0.002716 -0.017918 0.000087 -0.022802 8 H -0.005078 0.000000 0.000000 -0.000001 0.000000 0.000001 9 H -0.000184 0.000003 0.000005 0.000307 0.000002 0.000421 10 C 0.000008 -0.000285 -0.001936 -0.006555 -0.000212 0.319688 11 C -0.000142 0.372244 0.210246 0.001084 0.350767 0.001146 12 H -0.005367 0.003204 0.000063 -0.000031 0.001581 0.000000 13 H 0.586333 -0.000001 0.000000 0.000001 0.000003 0.000000 14 H -0.000001 0.556554 -0.031300 0.001173 -0.040974 0.000018 15 O 0.000000 -0.031300 8.493979 -0.016306 -0.037815 -0.002099 16 S 0.000001 0.001173 -0.016306 14.763597 0.002610 -0.006792 17 H 0.000003 -0.040974 -0.037815 0.002610 0.607697 0.000034 18 H 0.000000 0.000018 -0.002099 -0.006792 0.000034 0.507640 19 O 0.000000 -0.000058 -0.030728 0.370215 -0.000065 0.003336 19 1 C 0.000000 2 C -0.000024 3 C 0.002323 4 C 0.000039 5 C 0.000000 6 C 0.000000 7 H 0.000970 8 H 0.000000 9 H 0.000001 10 C -0.043170 11 C 0.000968 12 H 0.000000 13 H 0.000000 14 H -0.000058 15 O -0.030728 16 S 0.370215 17 H -0.000065 18 H 0.003336 19 O 8.251229 Mulliken charges: 1 1 C -0.125587 2 C -0.176231 3 C 0.103267 4 C 0.089033 5 C -0.175691 6 C -0.127650 7 H 0.184195 8 H 0.137326 9 H 0.133285 10 C -0.558337 11 C -0.111300 12 H 0.131048 13 H 0.137682 14 H 0.178893 15 O -0.554686 16 S 0.906067 17 H 0.163920 18 H 0.219799 19 O -0.555035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011739 2 C -0.042946 3 C 0.103267 4 C 0.089033 5 C -0.044643 6 C 0.010033 10 C -0.154342 11 C 0.231514 15 O -0.554686 16 S 0.906067 19 O -0.555035 Electronic spatial extent (au): = 1987.8820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6380 Y= 0.0762 Z= -0.8690 Tot= 4.7193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9339 YY= -62.0803 ZZ= -71.6821 XY= 0.3723 XZ= -1.8817 YZ= -0.8877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3685 YY= 9.4852 ZZ= -0.1167 XY= 0.3723 XZ= -1.8817 YZ= -0.8877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4619 YYY= 2.7456 ZZZ= 2.5515 XYY= -1.2834 XXY= 6.8379 XXZ= -8.2307 XZZ= 15.6267 YZZ= 0.7777 YYZ= -0.4704 XYZ= -1.0562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1968.8770 YYYY= -539.2730 ZZZZ= -114.8873 XXXY= 38.6210 XXXZ= -2.4863 YYYX= -3.4665 YYYZ= 5.3231 ZZZX= 1.5463 ZZZY= 0.9078 XXYY= -397.9643 XXZZ= -349.1441 YYZZ= -117.0128 XXYZ= -2.9585 YYXZ= -2.5088 ZZXY= -4.1628 N-N= 6.976579140692D+02 E-N=-3.411823164671D+03 KE= 8.525854315042D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|ST3515|25 -Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.8652127003,2.5494621555,0.00 90865147|C,-4.098550312,1.9588691902,-0.2520739329|C,-5.258792823,2.73 27877335,-0.3962627455|C,-5.1705289437,4.128354263,-0.2536314151|C,-3. 9271786612,4.7133149974,0.0155194307|C,-2.7787064642,3.9368125408,0.14 32104993|H,-6.6094549994,1.034304698,-0.2943965455|H,-1.9777720946,1.9 312023897,0.1106926544|H,-4.170061672,0.8783836829,-0.3532976248|C,-6. 571408554,2.0473374683,-0.7090623956|C,-6.3928620682,5.0280629836,-0.3 306699594|H,-3.8616648571,5.7940644269,0.1261683032|H,-1.8222444174,4. 4104879687,0.3460244335|H,-6.2017791692,5.881337191,-0.9894958195|O,-7 .5524943421,4.3956120942,-0.8802789305|S,-7.9921344552,2.9851893842,-0 .0187852743|H,-6.6214926821,5.4305932851,0.6684973923|H,-6.7859800137, 1.9933882292,-1.7831880939|O,-9.2161523305,2.4678897077,-0.680675671|| Version=EM64W-G09RevD.01|State=1-A|HF=-858.2447338|RMSD=6.078e-009|RMS F=4.070e-005|Dipole=1.7798651,0.1541551,0.5057128|Quadrupole=-6.532407 8,6.883744,-0.3513362,-1.3330884,-2.0626134,0.6879457|PG=C01 [X(C8H8O2 S1)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 26 minutes 1.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:21:51 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8652127003,2.5494621555,0.0090865147 C,0,-4.098550312,1.9588691902,-0.2520739329 C,0,-5.258792823,2.7327877335,-0.3962627455 C,0,-5.1705289437,4.128354263,-0.2536314151 C,0,-3.9271786612,4.7133149974,0.0155194307 C,0,-2.7787064642,3.9368125408,0.1432104993 H,0,-6.6094549994,1.034304698,-0.2943965455 H,0,-1.9777720946,1.9312023897,0.1106926544 H,0,-4.170061672,0.8783836829,-0.3532976248 C,0,-6.571408554,2.0473374683,-0.7090623956 C,0,-6.3928620682,5.0280629836,-0.3306699594 H,0,-3.8616648571,5.7940644269,0.1261683032 H,0,-1.8222444174,4.4104879687,0.3460244335 H,0,-6.2017791692,5.881337191,-0.9894958195 O,0,-7.5524943421,4.3956120942,-0.8802789305 S,0,-7.9921344552,2.9851893842,-0.0187852743 H,0,-6.6214926821,5.4305932851,0.6684973923 H,0,-6.7859800137,1.9933882292,-1.7831880939 O,0,-9.2161523305,2.4678897077,-0.680675671 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3965 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4021 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4056 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5135 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4002 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5197 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3922 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0953 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.837 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0967 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0948 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4307 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1012 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.7102 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4846 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6263 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.9883 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.3851 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.2132 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.8132 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 118.9725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.0536 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 119.2711 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6743 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.344 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.1506 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.466 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.1407 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.1987 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.6606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.616 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.3713 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0127 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.763 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 111.2153 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 113.2281 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.6423 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 108.5731 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 103.9948 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5812 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.1862 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 109.7189 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 104.7633 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 107.2988 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 109.9911 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 112.2985 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 91.8878 calculate D2E/DX2 analytically ! ! A33 A(10,16,19) 106.9918 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 105.9464 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.6054 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.765 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6009 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0286 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0636 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.936 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7292 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2712 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.945 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.6994 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4224 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.9332 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.616 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -177.0664 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.0195 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 3.2981 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 29.9447 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 150.2779 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -93.0491 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -150.4206 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -30.0874 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 86.5856 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0374 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9594 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.8053 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1915 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -132.6127 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -14.7703 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 109.223 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 49.6854 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 167.5279 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -68.4788 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.3826 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.617 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6141 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.3863 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 57.2328 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,19) 164.5407 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 179.9713 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,19) -72.7209 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -64.9589 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,19) 42.349 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 56.7729 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 177.8958 calculate D2E/DX2 analytically ! ! D45 D(17,11,15,16) -67.0742 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -73.0665 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,19) 178.6624 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.865213 2.549462 0.009087 2 6 0 -4.098550 1.958869 -0.252074 3 6 0 -5.258793 2.732788 -0.396263 4 6 0 -5.170529 4.128354 -0.253631 5 6 0 -3.927179 4.713315 0.015519 6 6 0 -2.778706 3.936813 0.143210 7 1 0 -6.609455 1.034305 -0.294397 8 1 0 -1.977772 1.931202 0.110693 9 1 0 -4.170062 0.878384 -0.353298 10 6 0 -6.571409 2.047337 -0.709062 11 6 0 -6.392862 5.028063 -0.330670 12 1 0 -3.861665 5.794064 0.126168 13 1 0 -1.822244 4.410488 0.346024 14 1 0 -6.201779 5.881337 -0.989496 15 8 0 -7.552494 4.395612 -0.880279 16 16 0 -7.992134 2.985189 -0.018785 17 1 0 -6.621493 5.430593 0.668497 18 1 0 -6.785980 1.993388 -1.783188 19 8 0 -9.216152 2.467890 -0.680676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392166 0.000000 3 C 2.434572 1.402107 0.000000 4 C 2.806493 2.419877 1.405610 0.000000 5 C 2.410409 2.772715 2.421828 1.400193 0.000000 6 C 1.396501 2.410497 2.809188 2.432075 1.392210 7 H 4.050575 2.676052 2.172443 3.412523 4.563526 8 H 1.086333 2.151759 3.415354 3.892802 3.398440 9 H 2.150920 1.087570 2.150813 3.401937 3.860274 10 C 3.808380 2.516286 1.513488 2.549610 3.824187 11 C 4.324720 3.832753 2.560997 1.519707 2.509683 12 H 3.396184 3.861076 3.405336 2.152200 1.088372 13 H 2.159798 3.398489 3.895579 3.413238 2.152135 14 H 4.819879 4.511443 3.339837 2.162851 2.747388 15 O 5.115648 4.273416 2.874078 2.477473 3.747840 16 S 5.145480 4.033330 2.770804 3.053430 4.417178 17 H 4.779684 4.389255 3.204500 2.156721 2.863599 18 H 4.346709 3.093183 2.191478 3.083392 4.336600 19 O 6.388807 5.160683 3.976400 4.393925 5.787907 6 7 8 9 10 6 C 0.000000 7 H 4.826042 0.000000 8 H 2.159867 4.735083 0.000000 9 H 3.396524 2.445081 2.475853 0.000000 10 C 4.322161 1.095277 4.667653 2.694344 0.000000 11 C 3.804932 3.999792 5.410949 4.707568 3.009948 12 H 2.149994 5.512036 4.297789 4.948627 4.698753 13 H 1.086426 5.892889 2.495281 4.298495 5.408535 14 H 4.096538 4.913561 5.886953 5.437110 3.861971 15 O 4.903782 3.539911 6.175182 4.908101 2.550733 16 S 5.302043 2.407014 6.107390 4.377073 1.836984 17 H 4.156238 4.500518 5.841320 5.270312 3.653300 18 H 4.852438 1.779748 5.168125 3.182900 1.096676 19 O 6.654114 2.999875 7.301263 5.300636 2.678122 11 12 13 14 15 11 C 0.000000 12 H 2.683732 0.000000 13 H 4.661530 2.474239 0.000000 14 H 1.094825 2.593927 4.809089 0.000000 15 O 1.430668 4.073184 5.860018 2.010905 0.000000 16 S 2.613097 4.997156 6.342878 3.540526 1.710189 17 H 1.101198 2.835997 4.917051 1.768692 2.082464 18 H 3.387271 5.161628 5.917313 4.010908 2.678333 19 O 3.827265 6.354917 7.713474 4.564366 2.554156 16 17 18 19 16 S 0.000000 17 H 2.886350 0.000000 18 H 2.356182 4.225186 0.000000 19 O 1.484560 4.162948 2.710429 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 -3.019645 -1.002770 -0.056978 2 6 0 -1.727077 -1.503064 0.073792 3 6 0 -0.619714 -0.645841 0.143212 4 6 0 -0.824620 0.742187 0.058756 5 6 0 -2.127431 1.236321 -0.079291 6 6 0 -3.221424 0.376961 -0.133412 7 1 0 0.839513 -2.230616 -0.137233 8 1 0 -3.863889 -1.684907 -0.102373 9 1 0 -1.566111 -2.577200 0.129738 10 6 0 0.763337 -1.235998 0.315053 11 6 0 0.328943 1.731530 0.060371 12 1 0 -2.283311 2.311458 -0.145136 13 1 0 -4.225017 0.780563 -0.234546 14 1 0 0.134746 2.548000 0.763439 15 8 0 1.577449 1.175467 0.483263 16 16 0 2.041896 -0.171074 -0.463237 17 1 0 0.435809 2.179289 -0.939994 18 1 0 1.077304 -1.304110 1.363615 19 8 0 3.355853 -0.610623 0.069895 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4795829 0.6678544 0.5443041 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 697.6579140692 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= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "H:\Yr 3 TS Comp Lab\Exercise 3\DA Exo Product B3LYP 2.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=151355679. 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) = -858.244733837 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0066 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=151239617. 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= 1.52D+02 6.01D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.59D+01 9.14D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 3.38D-01 9.54D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 3.16D-03 7.16D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 6.80D-06 2.57D-04. 49 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 7.25D-09 8.31D-06. 6 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 5.07D-12 1.98D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 4.03D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 343 with 60 vectors. Isotropic polarizability for W= 0.000000 99.96 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 -- -89.02580 -19.17853 -19.13317 -10.25854 -10.22217 Alpha occ. eigenvalues -- -10.21989 -10.21468 -10.20509 -10.20506 -10.20421 Alpha occ. eigenvalues -- -10.20316 -8.06790 -6.03325 -6.03069 -6.02502 Alpha occ. eigenvalues -- -1.07118 -1.00641 -0.87477 -0.80186 -0.78112 Alpha occ. eigenvalues -- -0.74180 -0.68195 -0.64728 -0.61803 -0.57431 Alpha occ. eigenvalues -- -0.52870 -0.50397 -0.48462 -0.48243 -0.46815 Alpha occ. eigenvalues -- -0.44359 -0.43420 -0.42924 -0.42295 -0.39883 Alpha occ. eigenvalues -- -0.38225 -0.36458 -0.35769 -0.34933 -0.30259 Alpha occ. eigenvalues -- -0.29808 -0.26385 -0.25537 -0.24051 Alpha virt. eigenvalues -- -0.02123 -0.01995 0.00099 0.04308 0.08420 Alpha virt. eigenvalues -- 0.09100 0.10738 0.11360 0.11945 0.13910 Alpha virt. eigenvalues -- 0.14553 0.16322 0.17064 0.18749 0.19740 Alpha virt. eigenvalues -- 0.23546 0.24401 0.29405 0.30448 0.31006 Alpha virt. eigenvalues -- 0.32920 0.34338 0.36737 0.41331 0.44983 Alpha virt. eigenvalues -- 0.47904 0.49204 0.50044 0.51086 0.51907 Alpha virt. eigenvalues -- 0.54274 0.55178 0.56334 0.58596 0.59208 Alpha virt. eigenvalues -- 0.59929 0.60234 0.60751 0.62147 0.64396 Alpha virt. eigenvalues -- 0.66605 0.67971 0.69047 0.70084 0.75258 Alpha virt. eigenvalues -- 0.78306 0.80501 0.81789 0.82478 0.83178 Alpha virt. eigenvalues -- 0.83919 0.84714 0.86321 0.86898 0.89679 Alpha virt. eigenvalues -- 0.90659 0.91303 0.93879 0.95760 0.96158 Alpha virt. eigenvalues -- 0.98596 1.03387 1.04446 1.05456 1.08424 Alpha virt. eigenvalues -- 1.09680 1.11456 1.12959 1.16571 1.17656 Alpha virt. eigenvalues -- 1.19416 1.22201 1.24236 1.26166 1.29904 Alpha virt. eigenvalues -- 1.36196 1.42062 1.42925 1.43853 1.46932 Alpha virt. eigenvalues -- 1.47537 1.49403 1.56920 1.60994 1.63820 Alpha virt. eigenvalues -- 1.70657 1.75992 1.76674 1.78223 1.81812 Alpha virt. eigenvalues -- 1.83487 1.84471 1.85651 1.88867 1.89226 Alpha virt. eigenvalues -- 1.91120 1.91563 1.95833 1.99304 2.02467 Alpha virt. eigenvalues -- 2.03217 2.04606 2.08790 2.09562 2.13240 Alpha virt. eigenvalues -- 2.15695 2.17644 2.20670 2.21673 2.25931 Alpha virt. eigenvalues -- 2.26084 2.27584 2.30451 2.33922 2.37216 Alpha virt. eigenvalues -- 2.39386 2.45530 2.51106 2.59784 2.62688 Alpha virt. eigenvalues -- 2.64506 2.72141 2.72644 2.75534 2.77222 Alpha virt. eigenvalues -- 2.79943 2.89141 2.93450 3.09272 3.39339 Alpha virt. eigenvalues -- 3.71524 3.95653 4.02652 4.07995 4.10520 Alpha virt. eigenvalues -- 4.12899 4.24039 4.26874 4.38072 4.40869 Alpha virt. eigenvalues -- 4.71338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856527 0.534150 -0.023117 -0.043130 -0.025878 0.541083 2 C 0.534150 4.973286 0.516339 -0.023734 -0.060144 -0.025857 3 C -0.023117 0.516339 4.841365 0.549903 -0.019339 -0.041613 4 C -0.043130 -0.023734 0.549903 4.897212 0.456987 -0.011528 5 C -0.025878 -0.060144 -0.019339 0.456987 5.024129 0.522968 6 C 0.541083 -0.025857 -0.041613 -0.011528 0.522968 4.858035 7 H 0.000119 -0.006138 -0.029077 0.004346 -0.000059 0.000000 8 H 0.358113 -0.039506 0.003926 0.000936 0.004465 -0.041287 9 H -0.042240 0.352436 -0.042213 0.005489 0.000732 0.004506 10 C 0.006780 -0.054085 0.193409 -0.061425 0.013148 -0.000458 11 C 0.000060 0.008576 -0.041897 0.298691 -0.062694 0.005109 12 H 0.004687 0.000681 0.004357 -0.052650 0.361114 -0.041819 13 H -0.041221 0.004458 0.000887 0.003653 -0.039687 0.358655 14 H 0.000012 -0.000080 0.001374 -0.039505 -0.001303 0.000025 15 O 0.000003 0.000086 -0.017817 -0.017382 0.003033 -0.000061 16 S -0.000264 -0.000448 0.016681 -0.011219 -0.002296 0.000094 17 H 0.000061 -0.000306 -0.004096 -0.043847 0.000807 -0.000256 18 H -0.000157 -0.003458 -0.014663 -0.001870 -0.000293 0.000052 19 O 0.000000 -0.000024 0.002323 0.000039 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000119 0.358113 -0.042240 0.006780 0.000060 0.004687 2 C -0.006138 -0.039506 0.352436 -0.054085 0.008576 0.000681 3 C -0.029077 0.003926 -0.042213 0.193409 -0.041897 0.004357 4 C 0.004346 0.000936 0.005489 -0.061425 0.298691 -0.052650 5 C -0.000059 0.004465 0.000732 0.013148 -0.062694 0.361114 6 C 0.000000 -0.041287 0.004506 -0.000458 0.005109 -0.041819 7 H 0.544443 -0.000010 0.005589 0.333442 0.000088 0.000003 8 H -0.000010 0.586942 -0.005476 -0.000170 0.000008 -0.000190 9 H 0.005589 -0.005476 0.596678 -0.009202 -0.000160 0.000020 10 C 0.333442 -0.000170 -0.009202 5.900371 -0.030876 -0.000134 11 C 0.000088 0.000008 -0.000160 -0.030876 5.004640 -0.006560 12 H 0.000003 -0.000190 0.000020 -0.000134 -0.006560 0.599993 13 H 0.000000 -0.005078 -0.000184 0.000008 -0.000142 -0.005367 14 H 0.000007 0.000000 0.000003 -0.000285 0.372244 0.003204 15 O 0.002716 0.000000 0.000005 -0.001936 0.210246 0.000063 16 S -0.017918 -0.000001 0.000307 -0.006555 0.001084 -0.000031 17 H 0.000087 0.000000 0.000002 -0.000212 0.350767 0.001581 18 H -0.022802 0.000001 0.000421 0.319688 0.001146 0.000000 19 O 0.000970 0.000000 0.000001 -0.043170 0.000968 0.000000 13 14 15 16 17 18 1 C -0.041221 0.000012 0.000003 -0.000264 0.000061 -0.000157 2 C 0.004458 -0.000080 0.000086 -0.000448 -0.000306 -0.003458 3 C 0.000887 0.001374 -0.017817 0.016681 -0.004096 -0.014663 4 C 0.003653 -0.039505 -0.017382 -0.011219 -0.043847 -0.001870 5 C -0.039687 -0.001303 0.003033 -0.002296 0.000807 -0.000293 6 C 0.358655 0.000025 -0.000061 0.000094 -0.000256 0.000052 7 H 0.000000 0.000007 0.002716 -0.017918 0.000087 -0.022802 8 H -0.005078 0.000000 0.000000 -0.000001 0.000000 0.000001 9 H -0.000184 0.000003 0.000005 0.000307 0.000002 0.000421 10 C 0.000008 -0.000285 -0.001936 -0.006555 -0.000212 0.319688 11 C -0.000142 0.372244 0.210246 0.001084 0.350767 0.001146 12 H -0.005367 0.003204 0.000063 -0.000031 0.001581 0.000000 13 H 0.586333 -0.000001 0.000000 0.000001 0.000003 0.000000 14 H -0.000001 0.556554 -0.031300 0.001173 -0.040974 0.000018 15 O 0.000000 -0.031300 8.493980 -0.016306 -0.037815 -0.002099 16 S 0.000001 0.001173 -0.016306 14.763597 0.002610 -0.006792 17 H 0.000003 -0.040974 -0.037815 0.002610 0.607697 0.000034 18 H 0.000000 0.000018 -0.002099 -0.006792 0.000034 0.507639 19 O 0.000000 -0.000058 -0.030728 0.370215 -0.000065 0.003336 19 1 C 0.000000 2 C -0.000024 3 C 0.002323 4 C 0.000039 5 C 0.000000 6 C 0.000000 7 H 0.000970 8 H 0.000000 9 H 0.000001 10 C -0.043170 11 C 0.000968 12 H 0.000000 13 H 0.000000 14 H -0.000058 15 O -0.030728 16 S 0.370215 17 H -0.000065 18 H 0.003336 19 O 8.251229 Mulliken charges: 1 1 C -0.125587 2 C -0.176232 3 C 0.103267 4 C 0.089033 5 C -0.175690 6 C -0.127649 7 H 0.184195 8 H 0.137326 9 H 0.133285 10 C -0.558337 11 C -0.111300 12 H 0.131048 13 H 0.137682 14 H 0.178893 15 O -0.554687 16 S 0.906068 17 H 0.163920 18 H 0.219799 19 O -0.555035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011740 2 C -0.042947 3 C 0.103267 4 C 0.089033 5 C -0.044642 6 C 0.010033 10 C -0.154342 11 C 0.231514 15 O -0.554687 16 S 0.906068 19 O -0.555035 APT charges: 1 1 C -0.025258 2 C -0.024007 3 C 0.005478 4 C -0.048297 5 C -0.022533 6 C -0.011652 7 H -0.004240 8 H 0.017672 9 H 0.021114 10 C -0.044933 11 C 0.515871 12 H 0.017814 13 H 0.018263 14 H -0.032485 15 O -0.758385 16 S 1.159418 17 H -0.069800 18 H -0.017152 19 O -0.696887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007586 2 C -0.002894 3 C 0.005478 4 C -0.048297 5 C -0.004719 6 C 0.006611 10 C -0.066325 11 C 0.413586 15 O -0.758385 16 S 1.159418 19 O -0.696887 Electronic spatial extent (au): = 1987.8820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6380 Y= 0.0762 Z= -0.8690 Tot= 4.7193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9339 YY= -62.0803 ZZ= -71.6821 XY= 0.3723 XZ= -1.8817 YZ= -0.8877 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3685 YY= 9.4852 ZZ= -0.1167 XY= 0.3723 XZ= -1.8817 YZ= -0.8877 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -60.4620 YYY= 2.7456 ZZZ= 2.5515 XYY= -1.2834 XXY= 6.8379 XXZ= -8.2307 XZZ= 15.6267 YZZ= 0.7777 YYZ= -0.4704 XYZ= -1.0562 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1968.8767 YYYY= -539.2729 ZZZZ= -114.8872 XXXY= 38.6210 XXXZ= -2.4863 YYYX= -3.4665 YYYZ= 5.3231 ZZZX= 1.5463 ZZZY= 0.9078 XXYY= -397.9643 XXZZ= -349.1441 YYZZ= -117.0128 XXYZ= -2.9585 YYXZ= -2.5088 ZZXY= -4.1628 N-N= 6.976579140692D+02 E-N=-3.411823170786D+03 KE= 8.525854332784D+02 Exact polarizability: 138.486 -2.774 109.581 2.659 -2.054 51.804 Approx polarizability: 210.736 -7.396 189.144 7.892 -1.841 82.974 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 --- -0.0032 -0.0028 -0.0018 1.0685 2.8550 7.9328 Low frequencies --- 65.2382 137.8429 201.9928 Diagonal vibrational polarizability: 13.1034202 8.1793777 31.5655050 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 -- 65.2370 137.8428 201.9927 Red. masses -- 4.3979 4.4130 3.0456 Frc consts -- 0.0110 0.0494 0.0732 IR Inten -- 3.8660 0.4371 0.2954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.12 -0.02 0.02 0.18 -0.01 -0.01 0.07 2 6 -0.02 0.00 -0.06 -0.03 0.01 0.19 -0.01 0.00 0.07 3 6 -0.01 -0.01 -0.16 0.00 -0.02 -0.01 -0.01 0.01 0.00 4 6 -0.02 0.00 -0.09 0.02 -0.02 -0.11 -0.01 0.00 0.01 5 6 -0.03 0.01 0.09 0.04 -0.01 -0.23 -0.01 -0.01 -0.07 6 6 -0.04 0.02 0.19 0.02 0.01 -0.10 -0.01 -0.02 -0.05 7 1 0.00 0.04 -0.40 -0.02 0.03 -0.37 -0.03 0.03 -0.17 8 1 -0.05 0.02 0.20 -0.04 0.04 0.35 -0.02 -0.01 0.14 9 1 -0.03 0.00 -0.10 -0.06 0.01 0.34 0.00 0.00 0.10 10 6 -0.01 -0.03 -0.23 0.01 -0.06 -0.16 -0.01 0.01 -0.11 11 6 0.00 -0.03 -0.19 0.03 -0.03 0.05 -0.05 0.05 0.20 12 1 -0.03 0.01 0.15 0.07 -0.01 -0.37 -0.02 -0.02 -0.13 13 1 -0.05 0.02 0.34 0.03 0.02 -0.18 0.00 -0.02 -0.10 14 1 -0.03 0.10 -0.36 -0.07 -0.05 0.06 -0.02 -0.23 0.54 15 8 -0.05 0.00 0.00 -0.06 -0.09 0.23 0.07 0.05 -0.16 16 16 0.10 0.03 0.03 -0.01 0.09 0.01 0.05 -0.02 -0.07 17 1 0.09 -0.21 -0.27 0.20 0.01 0.09 -0.24 0.45 0.36 18 1 -0.07 -0.23 -0.23 0.04 -0.29 -0.18 0.06 -0.06 -0.13 19 8 0.00 -0.01 0.24 0.01 0.00 -0.11 -0.05 -0.03 0.17 4 5 6 A A A Frequencies -- 240.4276 256.0746 313.8113 Red. masses -- 8.1762 3.0685 7.0060 Frc consts -- 0.2785 0.1186 0.4065 IR Inten -- 3.8769 6.5817 2.3612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.02 -0.02 0.02 -0.11 0.08 -0.06 -0.02 2 6 -0.15 -0.01 -0.03 -0.05 0.00 0.15 0.13 0.14 0.07 3 6 -0.03 -0.14 -0.02 -0.02 -0.03 0.18 0.03 0.24 0.04 4 6 0.03 -0.12 -0.03 -0.01 -0.03 0.19 -0.13 0.23 0.05 5 6 0.09 0.02 -0.02 0.01 0.00 0.12 -0.21 0.07 0.03 6 6 -0.01 0.16 0.03 0.01 0.02 -0.15 -0.10 -0.09 -0.06 7 1 -0.02 -0.20 0.09 -0.06 0.05 -0.37 -0.29 0.00 0.02 8 1 -0.17 0.22 0.05 -0.01 0.03 -0.29 0.18 -0.18 -0.06 9 1 -0.29 -0.03 -0.04 -0.08 -0.01 0.18 0.27 0.16 0.10 10 6 -0.01 -0.19 0.06 0.01 -0.06 -0.11 -0.01 0.05 -0.04 11 6 -0.02 -0.11 0.05 0.00 -0.05 -0.07 0.00 0.06 0.02 12 1 0.23 0.04 -0.01 0.04 0.01 0.12 -0.36 0.05 0.03 13 1 0.03 0.25 0.07 0.04 0.03 -0.38 -0.15 -0.23 -0.14 14 1 -0.03 -0.23 0.19 0.06 0.14 -0.27 0.20 0.12 0.01 15 8 -0.03 -0.13 -0.09 0.01 0.02 -0.04 -0.16 -0.28 0.06 16 16 0.01 -0.10 -0.01 0.02 0.04 -0.03 0.09 -0.15 -0.07 17 1 -0.09 0.05 0.12 -0.06 -0.30 -0.20 0.12 0.02 0.01 18 1 -0.08 -0.15 0.08 0.15 -0.33 -0.17 0.03 0.05 -0.06 19 8 0.19 0.51 0.03 -0.01 0.02 0.04 0.14 0.08 0.02 7 8 9 A A A Frequencies -- 328.8322 408.4623 444.4898 Red. masses -- 7.5042 3.4679 2.9225 Frc consts -- 0.4781 0.3409 0.3402 IR Inten -- 2.0411 16.3656 7.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 0.00 0.03 0.05 -0.02 -0.01 0.01 0.10 2 6 0.20 0.02 -0.01 0.00 -0.03 0.04 0.02 0.00 -0.20 3 6 0.13 0.06 0.02 0.02 -0.06 -0.01 -0.01 0.01 0.17 4 6 0.14 0.07 -0.02 0.01 -0.07 -0.01 -0.03 0.01 0.20 5 6 0.14 0.02 0.01 0.06 0.02 0.04 0.01 0.00 -0.20 6 6 0.19 -0.02 0.04 0.05 0.05 -0.01 -0.02 0.01 0.07 7 1 -0.13 -0.03 -0.36 0.18 -0.06 0.49 -0.07 0.03 -0.06 8 1 0.22 -0.03 -0.02 0.00 0.09 -0.03 0.00 0.01 0.12 9 1 0.27 0.03 -0.04 -0.06 -0.04 0.09 0.05 -0.01 -0.55 10 6 0.00 -0.15 -0.08 0.08 0.13 0.04 0.01 0.00 0.00 11 6 0.05 0.12 -0.04 -0.02 -0.10 0.00 0.00 -0.04 0.01 12 1 0.10 0.02 0.01 0.13 0.03 0.09 0.04 -0.02 -0.57 13 1 0.17 -0.06 0.07 0.05 0.07 -0.01 -0.02 0.00 0.07 14 1 0.06 0.11 -0.03 -0.04 -0.07 -0.04 0.11 0.13 -0.16 15 8 -0.08 -0.05 -0.03 -0.10 -0.15 0.07 0.00 -0.02 0.00 16 16 -0.26 -0.07 0.00 0.01 0.07 -0.14 0.01 0.02 -0.03 17 1 0.09 0.12 -0.04 0.04 -0.12 -0.01 -0.06 -0.26 -0.10 18 1 0.06 -0.45 -0.11 0.22 0.67 0.03 0.16 -0.07 -0.04 19 8 -0.25 0.14 0.12 -0.13 -0.01 0.13 -0.02 0.00 0.03 10 11 12 A A A Frequencies -- 455.3170 505.5799 603.9805 Red. masses -- 5.7154 3.6881 5.7145 Frc consts -- 0.6981 0.5554 1.2282 IR Inten -- 2.0526 3.1113 8.2401 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.14 0.04 0.04 0.03 0.22 -0.21 0.01 0.03 2 6 -0.08 -0.05 0.00 0.04 -0.02 -0.08 -0.07 0.22 -0.05 3 6 -0.14 0.05 -0.09 0.03 -0.02 -0.24 0.17 -0.02 -0.01 4 6 0.04 0.08 0.04 -0.03 0.00 0.20 0.13 0.01 0.02 5 6 -0.02 -0.04 0.02 0.01 0.04 0.09 -0.01 -0.25 0.05 6 6 0.00 -0.13 -0.05 0.06 0.01 -0.22 -0.22 -0.03 -0.07 7 1 -0.13 0.05 0.12 0.11 -0.05 0.14 0.25 -0.22 0.17 8 1 -0.13 -0.13 0.10 0.00 0.06 0.51 -0.07 -0.16 0.13 9 1 0.04 -0.03 0.05 0.03 -0.02 -0.03 -0.14 0.21 -0.05 10 6 -0.16 0.11 -0.02 0.00 0.01 -0.02 0.20 -0.16 0.05 11 6 0.30 -0.04 0.01 -0.07 -0.01 0.02 0.08 0.21 -0.01 12 1 -0.18 -0.07 0.03 0.04 0.04 0.10 0.00 -0.25 0.09 13 1 0.02 -0.10 -0.11 0.07 -0.03 -0.48 -0.13 0.18 -0.11 14 1 0.38 0.10 -0.14 0.00 0.15 -0.15 0.04 0.27 -0.08 15 8 0.30 -0.06 0.06 -0.04 0.04 -0.02 -0.02 0.07 0.09 16 16 -0.05 0.03 -0.04 -0.02 -0.04 0.03 -0.01 -0.03 -0.07 17 1 0.39 -0.22 -0.06 -0.16 -0.23 -0.09 0.14 0.13 -0.05 18 1 -0.21 0.25 0.00 -0.21 0.18 0.06 0.29 0.04 0.04 19 8 -0.07 0.15 0.07 0.02 0.00 -0.02 -0.05 -0.01 0.04 13 14 15 A A A Frequencies -- 613.9475 673.2008 717.5116 Red. masses -- 6.6486 7.0841 4.3350 Frc consts -- 1.4765 1.8916 1.3149 IR Inten -- 28.9600 59.7354 4.2176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.01 0.14 0.08 -0.09 0.05 0.02 0.17 2 6 -0.12 -0.13 0.01 0.07 -0.06 0.08 0.03 -0.10 -0.15 3 6 -0.15 0.01 0.04 0.02 -0.04 -0.07 -0.04 -0.03 0.22 4 6 0.13 0.07 0.05 -0.12 -0.06 0.00 -0.05 0.00 -0.23 5 6 0.20 -0.02 0.01 -0.11 0.09 -0.10 -0.09 0.12 0.14 6 6 0.25 -0.07 0.05 -0.10 0.07 0.07 0.00 0.01 -0.17 7 1 -0.29 -0.11 0.17 0.05 -0.01 -0.02 -0.19 -0.09 -0.03 8 1 -0.23 0.06 -0.11 0.16 0.05 -0.05 0.01 0.06 0.27 9 1 0.01 -0.11 -0.07 -0.05 -0.06 0.24 0.01 -0.11 -0.34 10 6 -0.21 -0.02 -0.02 0.05 0.01 -0.05 -0.04 -0.13 0.11 11 6 -0.03 0.25 -0.02 -0.03 -0.09 0.08 0.03 0.01 -0.05 12 1 0.10 -0.05 -0.09 -0.02 0.11 -0.03 -0.13 0.14 0.41 13 1 0.31 0.08 0.00 -0.19 -0.11 0.25 -0.06 -0.13 -0.17 14 1 -0.17 0.29 -0.08 -0.32 0.15 -0.28 -0.11 -0.11 0.07 15 8 -0.20 0.15 0.13 0.14 0.32 0.26 0.04 0.04 0.06 16 16 0.08 -0.08 -0.11 -0.02 -0.18 -0.12 0.03 0.03 -0.06 17 1 -0.04 0.22 -0.04 -0.01 -0.41 -0.07 0.16 0.20 0.05 18 1 -0.17 0.17 -0.02 0.08 0.04 -0.06 0.20 -0.25 0.03 19 8 0.08 -0.01 0.01 -0.02 0.07 0.05 -0.02 0.00 0.03 16 17 18 A A A Frequencies -- 739.8242 755.8687 766.9245 Red. masses -- 3.7112 2.8999 1.4388 Frc consts -- 1.1968 0.9762 0.4986 IR Inten -- 13.6774 6.7269 35.3584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.09 0.02 0.01 -0.02 0.04 0.02 0.06 2 6 -0.03 0.04 -0.04 0.06 0.20 -0.05 0.03 0.05 0.05 3 6 -0.02 0.05 0.12 0.02 0.10 0.04 0.02 0.01 -0.04 4 6 0.05 -0.06 -0.11 0.05 -0.06 -0.02 0.00 -0.02 -0.03 5 6 0.06 -0.09 0.09 0.07 -0.14 -0.01 -0.01 -0.03 0.05 6 6 0.02 0.00 -0.04 0.01 -0.02 -0.05 -0.03 0.01 0.06 7 1 0.11 0.41 -0.32 -0.40 0.02 -0.03 -0.11 -0.13 0.14 8 1 -0.05 -0.03 -0.22 0.10 -0.11 0.37 0.14 -0.05 -0.54 9 1 0.04 0.03 -0.43 0.13 0.23 0.21 0.07 0.04 -0.34 10 6 0.10 0.32 -0.10 -0.19 0.01 0.04 -0.09 -0.06 0.00 11 6 -0.01 -0.08 -0.02 -0.08 -0.17 0.02 -0.01 -0.03 -0.01 12 1 0.11 -0.09 -0.01 0.10 -0.12 0.32 0.06 -0.04 -0.37 13 1 0.09 0.11 -0.33 0.03 0.10 0.33 0.02 -0.03 -0.53 14 1 -0.19 -0.19 0.06 -0.18 -0.14 -0.04 -0.07 -0.08 0.03 15 8 -0.02 0.03 0.04 0.00 0.04 0.01 0.02 0.02 0.01 16 16 -0.04 -0.11 0.04 0.03 0.02 -0.03 0.01 0.02 -0.01 17 1 0.00 0.07 0.04 -0.13 -0.21 0.00 0.00 0.03 0.02 18 1 0.14 0.01 -0.13 -0.17 -0.10 0.03 -0.16 0.08 0.04 19 8 0.03 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 866.9721 879.3758 919.5045 Red. masses -- 4.2279 1.3270 1.8248 Frc consts -- 1.8724 0.6046 0.9090 IR Inten -- 3.8729 0.9328 11.4219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.16 0.01 0.02 0.01 -0.05 0.02 0.03 0.05 2 6 -0.07 0.13 -0.03 0.01 -0.02 -0.09 0.00 -0.06 0.01 3 6 0.02 0.09 -0.08 0.00 -0.01 0.00 0.01 -0.01 -0.09 4 6 -0.03 0.08 -0.04 0.00 -0.01 -0.01 0.01 -0.01 0.02 5 6 0.00 0.18 0.01 -0.01 -0.02 0.09 0.01 -0.05 -0.06 6 6 0.20 -0.08 0.06 -0.03 0.01 0.05 -0.04 0.03 0.02 7 1 0.13 0.03 -0.16 -0.06 0.10 -0.13 -0.08 0.33 -0.42 8 1 -0.25 -0.07 -0.16 -0.01 0.02 0.34 0.04 0.02 -0.35 9 1 0.12 0.16 0.15 -0.07 0.00 0.57 -0.05 -0.07 0.04 10 6 0.17 -0.10 0.13 -0.01 0.03 0.04 -0.01 0.08 0.17 11 6 -0.07 -0.18 0.05 0.01 0.01 -0.02 0.03 0.03 0.03 12 1 -0.21 0.14 -0.15 0.08 -0.04 -0.58 0.03 -0.02 0.33 13 1 0.25 -0.01 -0.25 0.00 -0.01 -0.34 -0.03 0.03 -0.11 14 1 -0.13 -0.10 -0.06 -0.02 -0.05 0.04 0.08 0.12 -0.05 15 8 0.01 0.04 0.01 -0.01 0.00 0.01 -0.04 -0.02 -0.01 16 16 0.00 0.01 -0.04 0.00 0.00 -0.01 0.02 0.01 -0.05 17 1 -0.11 -0.26 0.01 0.03 0.09 0.02 0.01 -0.07 -0.02 18 1 0.23 -0.35 0.10 0.01 -0.14 0.02 -0.10 -0.56 0.15 19 8 -0.04 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 22 23 24 A A A Frequencies -- 953.1339 990.0798 1030.4064 Red. masses -- 1.4131 1.2708 2.0404 Frc consts -- 0.7564 0.7339 1.2764 IR Inten -- 4.4620 0.0441 16.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.01 0.00 -0.10 0.01 0.03 -0.01 2 6 0.01 0.00 -0.11 0.00 0.00 0.06 -0.01 -0.01 0.01 3 6 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.14 5 6 0.01 -0.01 -0.08 0.00 0.00 -0.05 0.00 -0.05 0.05 6 6 0.00 0.00 0.07 -0.01 0.01 0.09 0.04 -0.01 0.00 7 1 -0.01 -0.10 0.13 0.00 0.01 0.00 -0.05 0.00 0.01 8 1 0.03 -0.01 -0.32 -0.05 0.02 0.59 -0.04 0.10 0.03 9 1 -0.05 0.03 0.59 0.03 -0.02 -0.38 -0.05 -0.02 -0.07 10 6 -0.01 -0.01 -0.06 0.00 0.00 0.01 0.00 0.01 -0.01 11 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.12 0.09 0.17 12 1 -0.05 0.02 0.49 -0.03 0.02 0.35 -0.01 -0.07 -0.20 13 1 0.04 -0.02 -0.43 0.05 -0.02 -0.59 0.06 0.04 0.00 14 1 0.02 0.06 -0.03 0.00 0.01 -0.01 0.11 0.59 -0.35 15 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 -0.06 -0.04 16 16 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.02 -0.06 -0.02 0.01 -0.01 0.00 -0.06 -0.58 -0.12 18 1 0.09 0.19 -0.08 -0.01 -0.02 0.01 0.07 0.01 -0.03 19 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1045.7274 1076.6314 1131.3144 Red. masses -- 5.5566 2.4304 1.9545 Frc consts -- 3.5801 1.6599 1.4738 IR Inten -- 93.4136 8.0923 5.5598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.00 0.12 0.16 0.00 0.00 -0.06 0.00 2 6 0.04 -0.06 0.00 -0.10 0.10 -0.01 -0.04 0.14 -0.02 3 6 -0.02 0.02 0.03 -0.05 -0.03 0.00 0.02 -0.12 0.04 4 6 0.11 0.04 -0.10 -0.02 0.02 0.00 -0.01 -0.10 -0.01 5 6 0.01 0.06 0.03 -0.07 -0.10 0.00 0.02 0.14 0.00 6 6 -0.14 0.05 -0.02 0.14 -0.12 0.02 0.00 -0.05 0.00 7 1 0.09 -0.09 0.10 0.20 0.02 -0.03 0.32 0.11 -0.09 8 1 0.09 -0.21 0.04 0.01 0.31 -0.01 0.28 -0.40 0.05 9 1 0.17 -0.05 0.02 -0.52 0.04 -0.04 -0.22 0.12 0.00 10 6 -0.02 -0.03 -0.04 0.02 0.00 0.00 -0.04 0.04 -0.01 11 6 0.31 -0.18 0.24 0.10 -0.04 0.02 0.01 0.07 0.02 12 1 0.17 0.08 -0.12 -0.50 -0.17 -0.03 0.29 0.19 0.02 13 1 -0.16 0.03 -0.03 0.04 -0.39 0.02 -0.14 -0.39 0.00 14 1 0.32 0.18 -0.15 0.09 -0.05 0.03 0.05 0.13 -0.04 15 8 -0.27 0.15 -0.13 -0.06 0.04 -0.02 0.00 -0.02 0.00 16 16 0.01 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 17 1 0.13 -0.49 0.05 0.08 0.01 0.04 0.01 -0.02 -0.03 18 1 0.02 0.13 -0.04 -0.01 -0.01 0.01 -0.40 -0.02 0.09 19 8 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1159.9492 1173.1454 1197.6768 Red. masses -- 1.5961 2.8592 1.1053 Frc consts -- 1.2653 2.3185 0.9341 IR Inten -- 78.0978 100.4536 0.0354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.04 0.04 -0.01 2 6 0.03 -0.03 -0.01 -0.03 0.00 0.00 0.03 0.01 0.00 3 6 -0.02 0.02 0.07 0.11 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.04 -0.01 0.00 -0.05 0.01 -0.01 -0.01 0.00 5 6 -0.01 -0.04 0.00 -0.02 0.04 0.00 0.03 0.00 0.00 6 6 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.05 0.00 7 1 0.47 -0.01 0.00 -0.79 -0.08 0.14 0.01 0.00 -0.01 8 1 -0.10 0.12 0.00 -0.05 0.03 -0.01 -0.40 0.49 -0.05 9 1 0.19 0.00 0.06 -0.30 -0.05 -0.04 0.36 0.06 0.03 10 6 0.04 -0.02 -0.03 0.01 0.05 -0.01 0.00 0.00 0.00 11 6 -0.02 -0.01 0.00 0.02 0.02 0.00 0.00 0.00 0.00 12 1 -0.15 -0.06 0.00 0.04 0.05 -0.01 0.34 0.05 0.03 13 1 0.07 0.20 -0.01 -0.05 -0.18 0.01 -0.22 -0.54 0.00 14 1 -0.03 0.00 -0.01 0.02 0.03 0.00 0.02 0.00 0.01 15 8 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 16 16 0.06 -0.02 0.01 0.11 -0.04 0.07 0.00 0.00 0.00 17 1 -0.02 -0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.00 18 1 -0.75 -0.05 0.20 0.30 -0.02 -0.10 -0.02 0.00 0.00 19 8 -0.13 0.04 -0.04 -0.23 0.07 -0.10 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1208.3874 1224.3757 1262.4155 Red. masses -- 2.3814 2.1433 1.7054 Frc consts -- 2.0488 1.8931 1.6013 IR Inten -- 2.4328 14.5298 2.6335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.01 0.00 -0.01 0.00 0.03 -0.01 0.00 2 6 0.06 0.01 0.00 -0.05 -0.08 -0.01 -0.03 -0.01 -0.01 3 6 0.20 -0.08 0.04 0.11 0.05 0.03 -0.07 0.09 0.00 4 6 -0.09 -0.11 0.00 0.21 0.09 0.01 -0.11 0.00 -0.01 5 6 -0.09 0.03 -0.01 0.00 0.05 0.00 0.03 -0.05 0.01 6 6 0.08 0.01 0.01 -0.07 0.00 0.00 0.02 -0.01 0.00 7 1 -0.39 -0.02 0.08 -0.24 -0.05 0.09 -0.44 -0.16 0.20 8 1 -0.32 0.26 -0.03 -0.07 0.07 0.00 0.10 -0.09 0.01 9 1 0.06 0.01 0.03 -0.48 -0.16 -0.02 -0.23 -0.04 0.00 10 6 -0.03 0.05 -0.04 0.04 0.02 -0.03 0.16 -0.01 -0.03 11 6 0.07 0.02 0.01 -0.07 -0.05 0.00 0.02 0.00 -0.01 12 1 -0.36 -0.02 -0.02 -0.20 0.03 -0.02 0.57 0.02 0.05 13 1 0.21 0.33 0.00 -0.23 -0.38 0.00 0.04 0.01 0.00 14 1 0.20 0.05 0.02 -0.31 -0.05 -0.06 0.25 0.00 0.06 15 8 -0.03 0.02 -0.01 0.02 -0.02 0.00 0.00 0.02 0.01 16 16 -0.04 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.01 17 1 0.14 0.03 0.02 -0.09 -0.08 -0.01 0.03 0.03 0.01 18 1 -0.44 -0.03 0.08 -0.44 -0.05 0.11 -0.42 -0.14 0.14 19 8 0.07 -0.02 0.03 0.04 -0.02 0.02 0.02 -0.01 0.02 34 35 36 A A A Frequencies -- 1281.2254 1319.2579 1349.9509 Red. masses -- 1.1083 1.7464 3.4639 Frc consts -- 1.0719 1.7909 3.7193 IR Inten -- 1.2715 2.3321 0.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.00 0.11 -0.15 0.02 2 6 0.00 -0.01 0.00 -0.08 0.03 -0.01 -0.14 -0.02 -0.01 3 6 0.03 0.00 0.00 -0.11 0.00 -0.01 0.10 0.23 0.00 4 6 0.03 0.02 -0.04 0.09 -0.13 0.01 0.02 -0.16 0.01 5 6 0.00 0.00 0.01 -0.04 0.01 0.00 -0.20 -0.05 -0.01 6 6 -0.01 0.00 0.00 0.02 0.07 0.00 0.08 0.12 0.00 7 1 0.07 0.02 -0.03 -0.31 -0.09 0.13 0.46 0.06 -0.13 8 1 -0.02 0.02 0.00 0.12 -0.09 0.01 -0.23 0.27 -0.02 9 1 -0.06 -0.02 -0.01 0.63 0.14 0.05 -0.20 -0.03 -0.02 10 6 -0.02 0.00 0.00 0.09 0.01 -0.01 -0.07 -0.05 0.01 11 6 -0.01 -0.02 -0.04 0.04 0.05 0.00 0.07 0.05 0.01 12 1 -0.03 0.00 -0.01 -0.43 -0.04 -0.04 0.48 0.05 0.03 13 1 -0.02 -0.02 -0.01 -0.09 -0.18 0.00 0.04 0.02 0.00 14 1 0.68 -0.02 0.15 -0.11 0.02 -0.01 -0.21 0.01 -0.03 15 8 0.00 0.01 0.05 0.00 -0.02 0.01 0.00 -0.02 0.00 16 16 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.69 0.01 -0.11 -0.32 -0.04 -0.08 -0.19 -0.03 -0.06 18 1 0.03 0.02 -0.01 -0.10 -0.11 0.04 0.11 0.18 -0.03 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1403.4151 1471.8359 1496.6658 Red. masses -- 1.4136 1.1200 2.1866 Frc consts -- 1.6404 1.4295 2.8858 IR Inten -- 17.1656 2.6180 11.6229 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.13 0.08 -0.01 2 6 -0.07 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.09 0.00 3 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.12 0.07 0.01 4 6 0.05 -0.02 0.01 0.02 0.01 0.00 -0.13 0.03 -0.01 5 6 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.05 -0.08 0.01 6 6 0.02 0.07 0.00 -0.01 -0.01 0.00 0.10 0.11 0.00 7 1 0.03 0.01 -0.02 0.24 -0.22 0.61 0.18 -0.05 0.15 8 1 0.07 -0.08 0.01 -0.05 0.08 -0.01 0.32 -0.49 0.05 9 1 0.19 0.03 0.01 0.00 0.02 0.01 0.14 -0.09 0.02 10 6 -0.01 0.00 0.00 -0.04 0.07 -0.03 -0.05 0.01 -0.01 11 6 -0.13 -0.04 -0.01 -0.01 0.00 0.00 0.05 0.02 0.00 12 1 -0.09 -0.03 0.00 0.07 0.02 0.00 -0.12 -0.12 0.00 13 1 -0.08 -0.18 0.00 0.03 0.08 0.00 -0.16 -0.56 0.01 14 1 0.62 0.09 0.04 0.02 0.01 -0.01 -0.14 -0.11 0.09 15 8 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.66 0.12 0.15 0.02 0.01 0.01 -0.09 -0.13 -0.07 18 1 0.02 0.02 -0.01 0.13 -0.68 -0.11 0.02 -0.15 -0.04 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1512.3184 1542.2353 1637.6217 Red. masses -- 1.1138 2.2922 6.1195 Frc consts -- 1.5008 3.2122 9.6693 IR Inten -- 1.9534 15.4521 1.6532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.10 0.00 -0.14 0.31 -0.02 2 6 0.02 0.01 0.00 0.16 0.03 0.01 0.03 -0.15 0.01 3 6 -0.02 0.01 0.00 -0.09 0.12 -0.01 0.02 0.30 -0.01 4 6 0.01 -0.02 0.00 -0.06 -0.14 0.00 0.10 -0.29 0.03 5 6 0.02 0.01 0.00 0.15 0.02 0.01 -0.02 0.15 -0.01 6 6 -0.02 -0.01 0.00 -0.04 0.09 -0.01 -0.04 -0.34 0.01 7 1 0.02 0.00 0.00 0.13 -0.04 0.08 0.19 -0.04 0.07 8 1 -0.05 0.06 -0.01 -0.23 0.12 -0.02 0.33 -0.26 0.04 9 1 -0.08 0.00 -0.01 -0.54 -0.08 -0.04 0.07 -0.15 0.01 10 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.03 0.00 11 6 -0.02 0.08 -0.01 0.00 0.01 0.00 -0.02 0.02 0.00 12 1 -0.07 0.00 0.00 -0.54 -0.09 -0.04 0.02 0.17 -0.01 13 1 -0.01 0.03 0.00 -0.19 -0.22 -0.01 0.25 0.36 0.01 14 1 0.05 -0.42 0.54 0.10 0.15 -0.14 0.15 0.11 -0.05 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.21 -0.62 -0.27 0.05 0.19 0.08 0.11 0.10 0.04 18 1 0.00 -0.01 0.00 0.05 -0.08 -0.02 0.04 -0.05 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1664.1245 3008.4569 3062.9666 Red. masses -- 5.6837 1.0704 1.0583 Frc consts -- 9.2737 5.7078 5.8500 IR Inten -- 0.3497 41.5230 6.8967 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.20 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.34 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.19 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.00 0.00 0.00 0.00 0.00 -0.04 0.54 0.26 8 1 -0.04 0.28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.42 0.09 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 0.04 11 6 0.03 0.00 0.00 -0.01 -0.04 0.06 0.00 0.00 0.00 12 1 -0.46 -0.04 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.05 0.28 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 0.01 -0.04 -0.04 0.15 0.15 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.04 0.04 0.01 0.11 0.38 -0.89 0.00 0.00 0.00 18 1 -0.03 0.00 0.00 0.00 0.00 0.01 -0.22 0.03 -0.77 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 -- 3097.1284 3120.7266 3172.2517 Red. masses -- 1.0934 1.1063 1.0878 Frc consts -- 6.1796 6.3477 6.4494 IR Inten -- 14.1680 3.7634 10.8731 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 1 0.00 0.00 0.00 -0.05 0.73 0.33 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.01 9 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.14 -0.01 10 6 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 0.00 0.00 11 6 0.02 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.14 0.92 -0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.12 0.03 14 1 -0.17 0.72 0.63 0.00 0.00 0.00 0.00 0.02 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 -0.09 0.17 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.17 -0.04 0.57 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 -- 3181.1215 3196.8103 3211.6089 Red. masses -- 1.0881 1.0913 1.0972 Frc consts -- 6.4877 6.5709 6.6680 IR Inten -- 3.1556 19.5355 23.0673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.04 0.03 0.00 -0.05 -0.04 0.00 2 6 0.01 -0.08 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 6 6 -0.01 0.00 0.00 -0.06 0.02 -0.01 -0.05 0.02 -0.01 7 1 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.31 -0.25 -0.02 -0.44 -0.35 -0.02 0.55 0.44 0.03 9 1 -0.13 0.88 -0.05 0.05 -0.36 0.02 -0.04 0.22 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 -0.21 0.01 0.03 -0.24 0.01 0.02 -0.16 0.01 13 1 0.06 -0.02 0.01 0.64 -0.25 0.06 0.60 -0.24 0.06 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 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 -- 727.840652702.297253315.68564 X 0.99999 0.00001 0.00343 Y 0.00003 0.99992 -0.01300 Z -0.00343 0.01300 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11900 0.03205 0.02612 Rotational constants (GHZ): 2.47958 0.66785 0.54430 Zero-point vibrational energy 383272.4 (Joules/Mol) 91.60430 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.86 198.32 290.62 345.92 368.43 (Kelvin) 451.50 473.12 587.69 639.52 655.10 727.42 868.99 883.33 968.58 1032.34 1064.44 1087.53 1103.43 1247.38 1265.22 1322.96 1371.35 1424.50 1482.52 1504.57 1549.03 1627.71 1668.91 1687.89 1723.19 1738.60 1761.60 1816.33 1843.40 1898.12 1942.28 2019.20 2117.64 2153.37 2175.89 2218.93 2356.17 2394.30 4328.49 4406.92 4456.07 4490.02 4564.16 4576.92 4599.49 4620.78 Zero-point correction= 0.145981 (Hartree/Particle) Thermal correction to Energy= 0.155001 Thermal correction to Enthalpy= 0.155945 Thermal correction to Gibbs Free Energy= 0.111473 Sum of electronic and zero-point Energies= -858.098753 Sum of electronic and thermal Energies= -858.089733 Sum of electronic and thermal Enthalpies= -858.088789 Sum of electronic and thermal Free Energies= -858.133261 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.265 35.511 93.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.257 Vibrational 95.487 29.549 22.078 Vibration 1 0.597 1.971 4.292 Vibration 2 0.614 1.916 2.834 Vibration 3 0.639 1.837 2.115 Vibration 4 0.658 1.779 1.800 Vibration 5 0.666 1.753 1.688 Vibration 6 0.702 1.647 1.342 Vibration 7 0.712 1.618 1.266 Vibration 8 0.773 1.452 0.932 Vibration 9 0.804 1.373 0.813 Vibration 10 0.814 1.349 0.780 Vibration 11 0.861 1.238 0.644 Vibration 12 0.962 1.023 0.443 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.532288D-51 -51.273853 -118.062411 Total V=0 0.745567D+16 15.872487 36.547752 Vib (Bot) 0.680166D-65 -65.167385 -150.053450 Vib (Bot) 1 0.316341D+01 0.500156 1.151652 Vib (Bot) 2 0.147598D+01 0.169080 0.389322 Vib (Bot) 3 0.986386D+00 -0.005953 -0.013708 Vib (Bot) 4 0.815392D+00 -0.088634 -0.204087 Vib (Bot) 5 0.759952D+00 -0.119214 -0.274500 Vib (Bot) 6 0.601230D+00 -0.220959 -0.508777 Vib (Bot) 7 0.568619D+00 -0.245178 -0.564544 Vib (Bot) 8 0.433640D+00 -0.362871 -0.835541 Vib (Bot) 9 0.387527D+00 -0.411698 -0.947970 Vib (Bot) 10 0.375003D+00 -0.425965 -0.980821 Vib (Bot) 11 0.323465D+00 -0.490173 -1.128664 Vib (Bot) 12 0.246213D+00 -0.608688 -1.401556 Vib (Bot) 13 0.239718D+00 -0.620300 -1.428294 Vib (V=0) 0.952697D+02 1.978955 4.556712 Vib (V=0) 1 0.370268D+01 0.568517 1.309058 Vib (V=0) 2 0.205837D+01 0.313523 0.721914 Vib (V=0) 3 0.160587D+01 0.205711 0.473668 Vib (V=0) 4 0.145648D+01 0.163306 0.376026 Vib (V=0) 5 0.140969D+01 0.149122 0.343366 Vib (V=0) 6 0.128197D+01 0.107878 0.248398 Vib (V=0) 7 0.125718D+01 0.099399 0.228874 Vib (V=0) 8 0.116185D+01 0.065150 0.150012 Vib (V=0) 9 0.113260D+01 0.054075 0.124512 Vib (V=0) 10 0.112500D+01 0.051153 0.117785 Vib (V=0) 11 0.109551D+01 0.039616 0.091218 Vib (V=0) 12 0.105733D+01 0.024212 0.055751 Vib (V=0) 13 0.105449D+01 0.023044 0.053062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.914151D+06 5.961018 13.725751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028672 -0.000023721 -0.000004939 2 6 0.000034290 -0.000009083 -0.000004530 3 6 0.000013324 -0.000023395 -0.000008495 4 6 -0.000055254 -0.000044527 0.000004768 5 6 0.000044682 0.000008462 0.000000072 6 6 -0.000025722 0.000028897 0.000004002 7 1 -0.000004113 -0.000017307 -0.000004601 8 1 0.000004739 0.000003443 -0.000004067 9 1 -0.000005327 0.000002724 -0.000000686 10 6 0.000009069 0.000083902 0.000037295 11 6 0.000048526 0.000059135 0.000011679 12 1 -0.000003247 0.000000038 0.000004198 13 1 0.000002189 -0.000006856 0.000005038 14 1 -0.000016864 -0.000019083 -0.000008173 15 8 -0.000049830 -0.000141580 0.000100710 16 16 0.000051382 0.000139188 -0.000103120 17 1 -0.000010321 -0.000009096 -0.000005138 18 1 0.000003978 -0.000017536 -0.000016337 19 8 -0.000012831 -0.000013606 -0.000007676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141580 RMS 0.000040696 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000159944 RMS 0.000019214 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00192 0.00592 0.01476 0.01636 0.01710 Eigenvalues --- 0.01834 0.02015 0.02234 0.02478 0.02659 Eigenvalues --- 0.02799 0.03840 0.04860 0.05459 0.06050 Eigenvalues --- 0.06660 0.07313 0.10219 0.10760 0.11125 Eigenvalues --- 0.11155 0.11980 0.12506 0.12865 0.13706 Eigenvalues --- 0.16040 0.16795 0.19012 0.19118 0.19335 Eigenvalues --- 0.19425 0.21395 0.22698 0.27326 0.27857 Eigenvalues --- 0.29509 0.31492 0.33024 0.33676 0.34277 Eigenvalues --- 0.35205 0.35531 0.35858 0.36087 0.36276 Eigenvalues --- 0.39567 0.41714 0.46450 0.47438 0.51017 Eigenvalues --- 0.56010 Angle between quadratic step and forces= 61.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040062 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63081 -0.00002 0.00000 -0.00009 -0.00009 2.63072 R2 2.63900 0.00002 0.00000 0.00007 0.00007 2.63908 R3 2.05287 0.00000 0.00000 0.00001 0.00001 2.05288 R4 2.64960 0.00001 0.00000 0.00005 0.00005 2.64964 R5 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05520 R6 2.65622 -0.00001 0.00000 -0.00006 -0.00006 2.65616 R7 2.86008 -0.00003 0.00000 -0.00013 -0.00013 2.85995 R8 2.64598 0.00002 0.00000 0.00011 0.00011 2.64609 R9 2.87183 0.00000 0.00000 -0.00001 -0.00001 2.87182 R10 2.63090 -0.00002 0.00000 -0.00009 -0.00009 2.63081 R11 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R12 2.05305 0.00000 0.00000 0.00000 0.00000 2.05305 R13 2.06977 0.00002 0.00000 0.00006 0.00006 2.06984 R14 3.47140 -0.00001 0.00000 -0.00009 -0.00009 3.47130 R15 2.07242 0.00001 0.00000 0.00006 0.00006 2.07248 R16 2.06892 -0.00001 0.00000 -0.00006 -0.00006 2.06886 R17 2.70357 0.00001 0.00000 0.00019 0.00019 2.70376 R18 2.08096 -0.00001 0.00000 -0.00005 -0.00005 2.08091 R19 3.23179 -0.00016 0.00000 -0.00111 -0.00111 3.23068 R20 2.80541 0.00002 0.00000 0.00005 0.00005 2.80546 A1 2.08787 0.00001 0.00000 0.00003 0.00003 2.08790 A2 2.09419 0.00000 0.00000 0.00006 0.00006 2.09425 A3 2.10112 -0.00001 0.00000 -0.00009 -0.00009 2.10103 A4 2.11557 -0.00001 0.00000 -0.00006 -0.00006 2.11551 A5 2.09113 0.00001 0.00000 0.00010 0.00010 2.09124 A6 2.07646 0.00000 0.00000 -0.00004 -0.00004 2.07642 A7 2.07788 0.00002 0.00000 0.00006 0.00006 2.07794 A8 2.08167 0.00002 0.00000 0.00010 0.00010 2.08178 A9 2.12362 -0.00003 0.00000 -0.00016 -0.00016 2.12345 A10 2.08295 -0.00001 0.00000 -0.00001 -0.00001 2.08294 A11 2.13193 0.00001 0.00000 0.00018 0.00018 2.13211 A12 2.06762 -0.00001 0.00000 -0.00016 -0.00016 2.06746 A13 2.11430 -0.00001 0.00000 -0.00005 -0.00005 2.11426 A14 2.08041 0.00000 0.00000 -0.00001 -0.00001 2.08040 A15 2.08847 0.00001 0.00000 0.00006 0.00006 2.08853 A16 2.08769 0.00001 0.00000 0.00003 0.00003 2.08773 A17 2.10088 -0.00001 0.00000 -0.00010 -0.00010 2.10078 A18 2.09462 0.00000 0.00000 0.00006 0.00006 2.09468 A19 1.95063 -0.00001 0.00000 0.00001 0.00001 1.95064 A20 1.94107 0.00002 0.00000 0.00026 0.00026 1.94133 A21 1.97620 0.00000 0.00000 0.00000 0.00000 1.97620 A22 1.87871 0.00000 0.00000 -0.00012 -0.00012 1.87860 A23 1.89496 -0.00001 0.00000 -0.00027 -0.00027 1.89469 A24 1.81505 -0.00001 0.00000 0.00011 0.00011 1.81516 A25 1.93001 0.00001 0.00000 0.00005 0.00005 1.93005 A26 1.99293 -0.00001 0.00000 -0.00001 -0.00001 1.99291 A27 1.91496 0.00001 0.00000 0.00017 0.00017 1.91512 A28 1.82847 -0.00001 0.00000 -0.00027 -0.00027 1.82819 A29 1.87272 0.00001 0.00000 0.00021 0.00021 1.87293 A30 1.91971 -0.00001 0.00000 -0.00015 -0.00015 1.91956 A31 1.95998 0.00003 0.00000 0.00041 0.00041 1.96038 A32 1.60374 0.00001 0.00000 0.00030 0.00030 1.60404 A33 1.86736 0.00000 0.00000 -0.00013 -0.00013 1.86723 A34 1.84911 0.00000 0.00000 0.00002 0.00002 1.84913 D1 0.01057 0.00000 0.00000 0.00004 0.00004 0.01061 D2 -3.13749 0.00000 0.00000 0.00012 0.00012 -3.13737 D3 -3.13463 0.00000 0.00000 0.00008 0.00008 -3.13455 D4 0.00050 0.00000 0.00000 0.00016 0.00016 0.00066 D5 0.00111 0.00000 0.00000 -0.00018 -0.00018 0.00093 D6 -3.14048 0.00000 0.00000 -0.00013 -0.00013 -3.14060 D7 -3.13687 0.00000 0.00000 -0.00022 -0.00022 -3.13708 D8 0.00473 0.00000 0.00000 -0.00016 -0.00016 0.00457 D9 -0.01649 0.00000 0.00000 0.00014 0.00014 -0.01635 D10 3.11889 -0.00001 0.00000 0.00016 0.00016 3.11905 D11 3.13151 0.00000 0.00000 0.00005 0.00005 3.13157 D12 -0.01629 0.00000 0.00000 0.00007 0.00007 -0.01621 D13 0.01075 0.00000 0.00000 -0.00018 -0.00018 0.01058 D14 -3.09039 0.00000 0.00000 -0.00057 -0.00057 -3.09096 D15 -3.12448 0.00001 0.00000 -0.00020 -0.00020 -3.12468 D16 0.05756 0.00001 0.00000 -0.00059 -0.00059 0.05697 D17 0.52263 0.00000 0.00000 0.00059 0.00059 0.52322 D18 2.62284 0.00002 0.00000 0.00063 0.00063 2.62347 D19 -1.62401 0.00002 0.00000 0.00094 0.00094 -1.62307 D20 -2.62533 0.00000 0.00000 0.00061 0.00061 -2.62472 D21 -0.52512 0.00001 0.00000 0.00065 0.00065 -0.52448 D22 1.51120 0.00002 0.00000 0.00096 0.00096 1.51217 D23 0.00065 0.00000 0.00000 0.00004 0.00004 0.00069 D24 -3.14088 0.00000 0.00000 0.00009 0.00009 -3.14080 D25 3.10329 0.00000 0.00000 0.00042 0.00042 3.10371 D26 -0.03825 0.00000 0.00000 0.00047 0.00047 -0.03778 D27 -2.31453 0.00002 0.00000 0.00104 0.00104 -2.31349 D28 -0.25779 0.00001 0.00000 0.00072 0.00072 -0.25707 D29 1.90630 0.00000 0.00000 0.00064 0.00064 1.90694 D30 0.86717 0.00002 0.00000 0.00064 0.00064 0.86782 D31 2.92391 0.00001 0.00000 0.00032 0.00032 2.92423 D32 -1.19518 0.00000 0.00000 0.00025 0.00025 -1.19493 D33 -0.00668 0.00000 0.00000 0.00014 0.00014 -0.00653 D34 3.13491 0.00000 0.00000 0.00009 0.00009 3.13500 D35 3.13486 0.00000 0.00000 0.00009 0.00009 3.13495 D36 -0.00674 0.00000 0.00000 0.00004 0.00004 -0.00670 D37 0.99890 0.00000 0.00000 -0.00043 -0.00043 0.99847 D38 2.87178 0.00001 0.00000 -0.00033 -0.00033 2.87144 D39 3.14109 0.00001 0.00000 -0.00034 -0.00034 3.14075 D40 -1.26922 0.00001 0.00000 -0.00024 -0.00024 -1.26945 D41 -1.13375 0.00000 0.00000 -0.00064 -0.00064 -1.13439 D42 0.73913 0.00000 0.00000 -0.00054 -0.00054 0.73859 D43 0.99087 0.00000 0.00000 -0.00060 -0.00060 0.99027 D44 3.10487 0.00000 0.00000 -0.00073 -0.00073 3.10413 D45 -1.17067 0.00000 0.00000 -0.00070 -0.00070 -1.17136 D46 -1.27525 0.00001 0.00000 0.00053 0.00053 -1.27472 D47 3.11825 0.00001 0.00000 0.00058 0.00058 3.11882 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-1.622002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3922 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3965 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0863 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4056 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5135 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4002 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5197 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3922 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0864 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0953 -DE/DX = 0.0 ! ! R14 R(10,16) 1.837 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0967 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0948 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4307 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1012 -DE/DX = 0.0 ! ! R19 R(15,16) 1.7102 -DE/DX = -0.0002 ! ! R20 R(16,19) 1.4846 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6263 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.9883 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.3851 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.2132 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.8132 -DE/DX = 0.0 ! ! A6 A(3,2,9) 118.9725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.0536 -DE/DX = 0.0 ! ! A8 A(2,3,10) 119.2711 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6743 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.1506 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.466 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.1407 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.1987 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.6606 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.616 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.3713 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0127 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.763 -DE/DX = 0.0 ! ! A20 A(3,10,16) 111.2153 -DE/DX = 0.0 ! ! A21 A(3,10,18) 113.2281 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.6423 -DE/DX = 0.0 ! ! A23 A(7,10,18) 108.5731 -DE/DX = 0.0 ! ! A24 A(16,10,18) 103.9948 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5812 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.1862 -DE/DX = 0.0 ! ! A27 A(4,11,17) 109.7189 -DE/DX = 0.0 ! ! A28 A(14,11,15) 104.7633 -DE/DX = 0.0 ! ! A29 A(14,11,17) 107.2988 -DE/DX = 0.0 ! ! A30 A(15,11,17) 109.9911 -DE/DX = 0.0 ! ! A31 A(11,15,16) 112.2985 -DE/DX = 0.0 ! ! A32 A(10,16,15) 91.8878 -DE/DX = 0.0 ! ! A33 A(10,16,19) 106.9918 -DE/DX = 0.0 ! ! A34 A(15,16,19) 105.9464 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.6054 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.765 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6009 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0286 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0636 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.936 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7292 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2712 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.945 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.6994 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4224 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.9332 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.616 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -177.0664 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.0195 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 3.2981 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 29.9447 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 150.2779 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -93.0491 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -150.4206 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -30.0874 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 86.5856 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0374 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9594 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.8053 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1915 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -132.6127 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -14.7703 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 109.223 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 49.6854 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 167.5279 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -68.4788 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.3826 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.617 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6141 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.3863 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 57.2328 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) 164.5407 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 179.9713 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) -72.7209 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -64.9589 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 42.349 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 56.7729 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 177.8958 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -67.0742 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -73.0665 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 10:49:03 2018.