Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535877/Gau-22492.inp" -scrdir="/scratch/webmo-13362/535877/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22493. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=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=2,25=1,30=1,71=1,74=-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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C9H10 alpha-methylstyrene ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 1 D12 0 H 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.309 B14 1.09 B15 1.09 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 180. D14 180. D15 -60. D16 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.309 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(14,15) 1.09 estimate D2E/DX2 ! ! R19 R(14,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(2,14,15) 120.0 estimate D2E/DX2 ! ! A29 A(2,14,16) 120.0 estimate D2E/DX2 ! ! A30 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(18,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,14,15) 0.0 estimate D2E/DX2 ! ! D12 D(1,2,14,16) 180.0 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 180.0 estimate D2E/DX2 ! ! D14 D(3,2,14,16) 0.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D25 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D28 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D29 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D30 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D33 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D37 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 2.567332 0.000000 1.597750 5 6 0 3.800985 0.000000 2.310000 6 6 0 3.800985 0.000000 3.734500 7 6 0 2.567332 0.000000 4.446750 8 6 0 1.333679 0.000000 3.734500 9 1 0 0.389711 0.000000 4.279500 10 1 0 2.567332 0.000000 5.536750 11 1 0 4.744953 0.000000 4.279500 12 1 0 4.744953 0.000000 1.765000 13 1 0 2.567332 0.000000 0.507750 14 6 0 -1.133627 0.000000 2.194500 15 1 0 -2.077595 0.000000 1.649500 16 1 0 -1.133627 0.000000 3.284500 17 1 0 -1.027662 0.000000 -0.363333 18 1 0 0.513831 0.889981 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.023905 2.567982 1.424500 0.000000 5 C 4.447875 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 5.134665 3.878194 2.467306 2.849000 2.467306 8 C 3.965500 2.567982 1.424500 2.467306 2.849000 9 H 4.297208 2.767081 2.184034 3.454536 3.939000 10 H 6.103015 4.750285 3.454536 3.939000 3.454536 11 H 6.389734 5.479000 3.939000 3.454536 2.184034 12 H 5.062589 4.750285 3.454536 2.184034 1.090000 13 H 2.617060 2.767081 2.184034 1.090000 2.184034 14 C 2.470008 1.309000 2.470008 3.748761 4.935964 15 H 2.652782 2.080479 3.474630 4.645216 5.915570 16 H 3.474630 2.080479 2.652782 4.067214 5.029916 17 H 1.090000 2.163046 3.566881 4.095098 5.519289 18 H 1.090000 2.163046 2.934438 2.975699 4.329453 19 H 1.090000 2.163046 2.934438 2.975699 4.329453 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.090000 2.184034 3.454536 4.355242 2.514500 12 H 2.184034 3.454536 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454536 4.355242 5.029000 14 C 5.169333 4.332405 2.908471 2.582206 4.986756 15 H 6.237382 5.422173 3.998001 3.606175 6.056902 16 H 4.955089 3.879166 2.508007 1.819502 4.332405 17 H 6.333094 6.005072 4.729500 4.854364 6.909050 18 H 5.328198 5.305265 4.272757 4.728993 6.310303 19 H 5.328198 5.305265 4.272757 4.728993 6.310303 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 C 6.237382 5.894250 4.067214 0.000000 15 H 7.311912 6.823526 4.783194 1.090000 0.000000 16 H 5.962192 6.071786 4.626818 1.090000 1.887935 17 H 7.408035 6.152470 3.699023 2.560027 2.270211 18 H 6.344317 4.819156 2.401608 3.169968 3.399861 19 H 6.344317 4.819156 2.401608 3.169968 3.399861 16 17 18 19 16 H 0.000000 17 H 3.649372 0.000000 18 H 4.100350 1.779963 0.000000 19 H 4.100350 1.779963 1.779963 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287834 2.501297 -0.000000 2 6 0 -0.045845 1.731297 -0.000000 3 6 0 -0.045845 0.191297 -0.000000 4 6 0 1.187808 -0.520953 -0.000000 5 6 0 1.187808 -1.945453 -0.000000 6 6 0 -0.045845 -2.657703 0.000000 7 6 0 -1.279498 -1.945453 0.000000 8 6 0 -1.279498 -0.520953 0.000000 9 1 0 -2.223466 0.024047 0.000000 10 1 0 -2.223466 -2.490453 0.000000 11 1 0 -0.045845 -3.747703 0.000000 12 1 0 2.131776 -2.490453 -0.000000 13 1 0 2.131776 0.024047 -0.000000 14 6 0 -1.179472 2.385797 -0.000000 15 1 0 -1.179472 3.475797 -0.000000 16 1 0 -2.123440 1.840797 0.000000 17 1 0 1.088659 3.572945 -0.000000 18 1 0 1.859405 2.237973 0.889981 19 1 0 1.859405 2.237973 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5074814 1.1778196 0.8866717 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 394.4356087525 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 5.56D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=112223266. 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) = -348.954425237 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0112 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20358 -10.19700 -10.19586 -10.19545 -10.19413 Alpha occ. eigenvalues -- -10.19349 -10.19348 -10.18302 -10.17021 -0.84290 Alpha occ. eigenvalues -- -0.79578 -0.73635 -0.72435 -0.68600 -0.60409 Alpha occ. eigenvalues -- -0.59525 -0.53355 -0.50685 -0.45692 -0.44855 Alpha occ. eigenvalues -- -0.44268 -0.42007 -0.41971 -0.39892 -0.38017 Alpha occ. eigenvalues -- -0.36252 -0.35553 -0.33668 -0.32610 -0.28292 Alpha occ. eigenvalues -- -0.24412 -0.22051 Alpha virt. eigenvalues -- -0.02311 -0.00349 0.06004 0.08840 0.11900 Alpha virt. eigenvalues -- 0.12532 0.13556 0.15606 0.16280 0.16749 Alpha virt. eigenvalues -- 0.18252 0.18368 0.19798 0.22819 0.24446 Alpha virt. eigenvalues -- 0.27241 0.29247 0.31610 0.33066 0.35794 Alpha virt. eigenvalues -- 0.39985 0.46859 0.51286 0.51414 0.54139 Alpha virt. eigenvalues -- 0.54739 0.55213 0.56185 0.56822 0.59007 Alpha virt. eigenvalues -- 0.59306 0.59721 0.60896 0.61401 0.62240 Alpha virt. eigenvalues -- 0.63097 0.67217 0.69366 0.69634 0.71777 Alpha virt. eigenvalues -- 0.74606 0.75667 0.79030 0.81793 0.83798 Alpha virt. eigenvalues -- 0.84248 0.86274 0.88362 0.90164 0.91252 Alpha virt. eigenvalues -- 0.91416 0.93732 0.95682 0.98398 0.99125 Alpha virt. eigenvalues -- 1.00831 1.03790 1.07019 1.09162 1.14572 Alpha virt. eigenvalues -- 1.16157 1.18368 1.24389 1.25981 1.31353 Alpha virt. eigenvalues -- 1.34218 1.40243 1.40730 1.44123 1.44486 Alpha virt. eigenvalues -- 1.46232 1.47925 1.49086 1.51207 1.56167 Alpha virt. eigenvalues -- 1.67332 1.70503 1.76847 1.79665 1.83088 Alpha virt. eigenvalues -- 1.84725 1.87561 1.91197 1.96305 1.99326 Alpha virt. eigenvalues -- 2.01341 2.02046 2.02648 2.10479 2.12101 Alpha virt. eigenvalues -- 2.12836 2.17690 2.20674 2.20900 2.26503 Alpha virt. eigenvalues -- 2.26796 2.28060 2.28101 2.38960 2.39030 Alpha virt. eigenvalues -- 2.46537 2.47792 2.57017 2.60057 2.60838 Alpha virt. eigenvalues -- 2.61265 2.65721 2.72318 2.72740 2.80057 Alpha virt. eigenvalues -- 2.87061 2.94561 3.11435 3.34009 4.05018 Alpha virt. eigenvalues -- 4.09007 4.11226 4.15705 4.21446 4.29811 Alpha virt. eigenvalues -- 4.32772 4.47095 4.69395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207009 0.367159 -0.049972 -0.016958 0.000230 -0.000009 2 C 0.367159 4.645164 0.388876 -0.051787 0.005167 0.000356 3 C -0.049972 0.388876 4.709459 0.501338 -0.010076 -0.031282 4 C -0.016958 -0.051787 0.501338 5.068816 0.496610 -0.034540 5 C 0.000230 0.005167 -0.010076 0.496610 4.892109 0.539453 6 C -0.000009 0.000356 -0.031282 -0.034540 0.539453 4.874406 7 C -0.000103 0.004719 -0.016455 -0.036970 -0.025608 0.534291 8 C 0.006511 -0.034639 0.512653 -0.076887 -0.036047 -0.036709 9 H -0.000081 -0.014041 -0.035442 0.005727 0.000194 0.003987 10 H 0.000001 -0.000140 0.002989 0.000672 0.004078 -0.041184 11 H -0.000000 0.000005 0.000528 0.004189 -0.041541 0.358540 12 H 0.000001 -0.000127 0.003097 -0.038241 0.356537 -0.041041 13 H 0.006916 -0.014023 -0.038118 0.355018 -0.045627 0.004154 14 C -0.083881 0.635330 -0.022532 0.009806 -0.000285 0.000012 15 H -0.013678 -0.017928 0.005031 -0.000146 0.000002 0.000000 16 H 0.008031 -0.015627 -0.025645 -0.000494 0.000018 -0.000017 17 H 0.367595 -0.027935 0.002937 0.000238 -0.000001 0.000000 18 H 0.359604 -0.026464 -0.001951 0.001909 0.000003 -0.000001 19 H 0.359604 -0.026464 -0.001951 0.001909 0.000003 -0.000001 7 8 9 10 11 12 1 C -0.000103 0.006511 -0.000081 0.000001 -0.000000 0.000001 2 C 0.004719 -0.034639 -0.014041 -0.000140 0.000005 -0.000127 3 C -0.016455 0.512653 -0.035442 0.002989 0.000528 0.003097 4 C -0.036970 -0.076887 0.005727 0.000672 0.004189 -0.038241 5 C -0.025608 -0.036047 0.000194 0.004078 -0.041541 0.356537 6 C 0.534291 -0.036709 0.003987 -0.041184 0.358540 -0.041041 7 C 4.889070 0.512639 -0.042474 0.356444 -0.041715 0.004099 8 C 0.512639 5.033137 0.346286 -0.038092 0.004227 0.000665 9 H -0.042474 0.346286 0.596690 -0.004222 -0.000150 0.000013 10 H 0.356444 -0.038092 -0.004222 0.591427 -0.004669 -0.000154 11 H -0.041715 0.004227 -0.000150 -0.004669 0.594533 -0.004680 12 H 0.004099 0.000665 0.000013 -0.000154 -0.004680 0.592170 13 H 0.000239 0.005160 -0.000134 0.000013 -0.000149 -0.004289 14 C 0.000533 -0.027582 0.003669 0.000009 -0.000000 0.000002 15 H -0.000006 0.000239 -0.000044 -0.000000 -0.000000 -0.000000 16 H 0.000486 0.008475 0.005543 0.000015 -0.000000 0.000000 17 H 0.000001 -0.000084 -0.000011 -0.000000 -0.000000 -0.000000 18 H -0.000001 -0.000116 0.000005 0.000000 0.000000 -0.000001 19 H -0.000001 -0.000116 0.000005 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.006916 -0.083881 -0.013678 0.008031 0.367595 0.359604 2 C -0.014023 0.635330 -0.017928 -0.015627 -0.027935 -0.026464 3 C -0.038118 -0.022532 0.005031 -0.025645 0.002937 -0.001951 4 C 0.355018 0.009806 -0.000146 -0.000494 0.000238 0.001909 5 C -0.045627 -0.000285 0.000002 0.000018 -0.000001 0.000003 6 C 0.004154 0.000012 0.000000 -0.000017 0.000000 -0.000001 7 C 0.000239 0.000533 -0.000006 0.000486 0.000001 -0.000001 8 C 0.005160 -0.027582 0.000239 0.008475 -0.000084 -0.000116 9 H -0.000134 0.003669 -0.000044 0.005543 -0.000011 0.000005 10 H 0.000013 0.000009 -0.000000 0.000015 -0.000000 0.000000 11 H -0.000149 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.004289 0.000002 -0.000000 0.000000 -0.000000 -0.000001 13 H 0.594624 0.000255 -0.000011 -0.000011 -0.000068 0.001723 14 C 0.000255 5.200971 0.353013 0.341343 -0.004847 0.000340 15 H -0.000011 0.353013 0.571689 -0.039373 0.007643 0.000344 16 H -0.000011 0.341343 -0.039373 0.581935 0.000065 -0.000236 17 H -0.000068 -0.004847 0.007643 0.000065 0.552427 -0.026716 18 H 0.001723 0.000340 0.000344 -0.000236 -0.026716 0.565144 19 H 0.001723 0.000340 0.000344 -0.000236 -0.026716 -0.035336 19 1 C 0.359604 2 C -0.026464 3 C -0.001951 4 C 0.001909 5 C 0.000003 6 C -0.000001 7 C -0.000001 8 C -0.000116 9 H 0.000005 10 H 0.000000 11 H 0.000000 12 H -0.000001 13 H 0.001723 14 C 0.000340 15 H 0.000344 16 H -0.000236 17 H -0.026716 18 H -0.035336 19 H 0.565144 Mulliken charges: 1 1 C -0.517979 2 C 0.182399 3 C 0.106516 4 C -0.190208 5 C -0.135220 6 C -0.130414 7 C -0.139188 8 C -0.179721 9 H 0.134480 10 H 0.132815 11 H 0.130882 12 H 0.131950 13 H 0.132605 14 C -0.406495 15 H 0.132879 16 H 0.135729 17 H 0.155471 18 H 0.161750 19 H 0.161750 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039008 2 C 0.182399 3 C 0.106516 4 C -0.057603 5 C -0.003271 6 C 0.000468 7 C -0.006373 8 C -0.045241 14 C -0.137888 Electronic spatial extent (au): = 1312.3438 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2797 Y= 0.0031 Z= -0.0000 Tot= 0.2797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7950 YY= -48.6495 ZZ= -58.0143 XY= 0.7980 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0246 YY= 3.1701 ZZ= -6.1947 XY= 0.7980 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9335 YYY= -5.4687 ZZZ= 0.0000 XYY= 0.9174 XXY= -3.9838 XXZ= -0.0000 XZZ= 2.2491 YZZ= 2.7215 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.4514 YYYY= -1165.2085 ZZZZ= -67.0330 XXXY= -22.5183 XXXZ= 0.0000 YYYX= -20.4954 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -278.9252 XXZZ= -96.1719 YYZZ= -240.4626 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.8857 N-N= 3.944356087525D+02 E-N=-1.595665691424D+03 KE= 3.450955274218D+02 Symmetry A' KE= 3.346667805192D+02 Symmetry A" KE= 1.042874690264D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003926322 -0.000000000 0.025120643 2 6 0.046437722 -0.000000000 -0.014636116 3 6 -0.009346883 0.000000000 -0.011862769 4 6 0.005432866 -0.000000000 0.024412638 5 6 -0.019698869 0.000000000 0.012387238 6 6 -0.017104543 0.000000000 -0.012546847 7 6 -0.003973842 0.000000000 -0.024302759 8 6 0.029162148 -0.000000000 -0.003855822 9 1 0.006945389 0.000000000 0.000106987 10 1 -0.000204399 0.000000000 -0.002599065 11 1 -0.002266791 0.000000000 -0.001342326 12 1 -0.002268922 0.000000000 0.001234103 13 1 0.000679756 0.000000000 0.004007992 14 6 -0.030165547 -0.000000000 0.015963658 15 1 -0.000424191 0.000000000 0.006521136 16 1 -0.010370114 0.000000000 -0.005798546 17 1 -0.000737752 0.000000000 -0.002163491 18 1 0.001988825 0.001620986 -0.005323327 19 1 0.001988825 -0.001620986 -0.005323327 ------------------------------------------------------------------- Cartesian Forces: Max 0.046437722 RMS 0.011730027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043815005 RMS 0.009451244 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01110 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.64754 RFO step: Lambda=-1.99102488D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10443856 RMS(Int)= 0.00308424 Iteration 2 RMS(Cart)= 0.00470180 RMS(Int)= 0.00005838 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00005833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005833 ClnCor: largest displacement from symmetrization is 3.16D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01231 0.00000 -0.04035 -0.04035 2.86983 R2 2.05980 0.00142 0.00000 0.00385 0.00385 2.06365 R3 2.05980 0.00404 0.00000 0.01097 0.01097 2.07077 R4 2.05980 0.00404 0.00000 0.01097 0.01097 2.07077 R5 2.91018 -0.01813 0.00000 -0.05942 -0.05942 2.85075 R6 2.47365 0.04382 0.00000 0.06564 0.06564 2.53930 R7 2.69191 -0.01914 0.00000 -0.04322 -0.04320 2.64872 R8 2.69191 -0.01593 0.00000 -0.03584 -0.03583 2.65608 R9 2.69191 -0.02521 0.00000 -0.05763 -0.05762 2.63429 R10 2.05980 -0.00401 0.00000 -0.01089 -0.01089 2.04891 R11 2.69191 -0.02861 0.00000 -0.06589 -0.06590 2.62601 R12 2.05980 -0.00258 0.00000 -0.00702 -0.00702 2.05279 R13 2.69191 -0.02544 0.00000 -0.05861 -0.05864 2.63328 R14 2.05980 -0.00263 0.00000 -0.00716 -0.00716 2.05264 R15 2.69191 -0.02779 0.00000 -0.06343 -0.06345 2.62847 R16 2.05980 -0.00260 0.00000 -0.00706 -0.00706 2.05274 R17 2.05980 -0.00596 0.00000 -0.01620 -0.01620 2.04360 R18 2.05980 -0.00289 0.00000 -0.00786 -0.00786 2.05194 R19 2.05980 -0.00580 0.00000 -0.01576 -0.01576 2.04405 A1 1.91063 0.00087 0.00000 0.00499 0.00488 1.91551 A2 1.91063 0.00483 0.00000 0.02679 0.02656 1.93720 A3 1.91063 0.00483 0.00000 0.02679 0.02656 1.93720 A4 1.91063 -0.00282 0.00000 -0.01555 -0.01566 1.89498 A5 1.91063 -0.00282 0.00000 -0.01555 -0.01566 1.89498 A6 1.91063 -0.00490 0.00000 -0.02748 -0.02782 1.88282 A7 2.09440 -0.01937 0.00000 -0.07175 -0.07175 2.02264 A8 2.09440 -0.00242 0.00000 -0.00897 -0.00897 2.08543 A9 2.09440 0.02179 0.00000 0.08072 0.08072 2.17512 A10 2.09440 -0.00629 0.00000 -0.02382 -0.02384 2.07056 A11 2.09440 0.01708 0.00000 0.06275 0.06273 2.15712 A12 2.09440 -0.01079 0.00000 -0.03892 -0.03889 2.05550 A13 2.09440 0.00547 0.00000 0.02287 0.02290 2.11730 A14 2.09440 -0.00203 0.00000 -0.00754 -0.00756 2.08684 A15 2.09440 -0.00344 0.00000 -0.01533 -0.01534 2.07905 A16 2.09440 0.00096 0.00000 0.00208 0.00208 2.09648 A17 2.09440 -0.00055 0.00000 -0.00142 -0.00142 2.09298 A18 2.09440 -0.00041 0.00000 -0.00067 -0.00067 2.09373 A19 2.09440 -0.00181 0.00000 -0.01033 -0.01036 2.08404 A20 2.09440 0.00087 0.00000 0.00500 0.00502 2.09941 A21 2.09440 0.00093 0.00000 0.00533 0.00534 2.09974 A22 2.09440 0.00246 0.00000 0.00856 0.00853 2.10292 A23 2.09440 -0.00102 0.00000 -0.00311 -0.00309 2.09130 A24 2.09440 -0.00144 0.00000 -0.00545 -0.00544 2.08896 A25 2.09440 0.00370 0.00000 0.01573 0.01573 2.11013 A26 2.09440 0.00182 0.00000 0.01254 0.01254 2.10694 A27 2.09440 -0.00552 0.00000 -0.02828 -0.02828 2.06612 A28 2.09440 0.00093 0.00000 0.00515 0.00515 2.09954 A29 2.09440 0.01022 0.00000 0.05679 0.05679 2.15119 A30 2.09440 -0.01114 0.00000 -0.06194 -0.06194 2.03246 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00004 0.00000 0.00042 0.00033 -1.04687 D4 2.09440 0.00004 0.00000 0.00042 0.00033 2.09472 D5 1.04720 -0.00004 0.00000 -0.00042 -0.00033 1.04687 D6 -2.09440 -0.00004 0.00000 -0.00042 -0.00033 -2.09472 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.043815 0.000450 NO RMS Force 0.009451 0.000300 NO Maximum Displacement 0.464106 0.001800 NO RMS Displacement 0.104581 0.001200 NO Predicted change in Energy=-1.053927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109199 0.000000 0.080318 2 6 0 -0.007912 0.000000 1.594445 3 6 0 1.294413 0.000000 2.355815 4 6 0 2.495168 -0.000000 1.632779 5 6 0 3.730165 -0.000000 2.279340 6 6 0 3.790440 -0.000000 3.667658 7 6 0 2.607325 0.000000 4.403866 8 6 0 1.374894 0.000000 3.759049 9 1 0 0.478361 0.000000 4.363794 10 1 0 2.646554 0.000000 5.489420 11 1 0 4.751270 -0.000000 4.174277 12 1 0 4.646863 -0.000000 1.696515 13 1 0 2.467025 -0.000000 0.548907 14 6 0 -1.225123 0.000000 2.163682 15 1 0 -2.118468 0.000000 1.546443 16 1 0 -1.379222 0.000000 3.234311 17 1 0 -0.887075 0.000000 -0.366875 18 1 0 0.649774 0.885833 -0.271621 19 1 0 0.649774 -0.885833 -0.271621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518649 0.000000 3 C 2.565661 1.508554 0.000000 4 C 2.846573 2.503374 1.401640 0.000000 5 C 4.236401 3.800303 2.436953 1.394008 0.000000 6 C 5.140091 4.327319 2.819767 2.412149 1.389626 7 C 4.993365 3.838269 2.432745 2.773355 2.402994 8 C 3.890378 2.568591 1.405539 2.403338 2.781518 9 H 4.299354 2.811717 2.167468 3.394989 3.862535 10 H 5.974659 4.713493 3.412882 3.859611 3.388042 11 H 6.189452 5.413441 3.905978 3.398412 2.152543 12 H 4.816896 4.655895 3.416665 2.152639 1.086287 13 H 2.403938 2.686719 2.154051 1.084237 2.142410 14 C 2.474028 1.343738 2.526851 3.757981 4.956638 15 H 2.666837 2.111101 3.507540 4.614443 5.894374 16 H 3.487558 2.137673 2.814263 4.192350 5.197865 17 H 1.092037 2.149350 3.488830 3.929145 5.321782 18 H 1.095803 2.167823 2.846697 2.795876 4.096452 19 H 1.095803 2.167823 2.846697 2.795876 4.096452 6 7 8 9 10 6 C 0.000000 7 C 1.393471 0.000000 8 C 2.417274 1.390926 0.000000 9 H 3.384445 2.129341 1.081429 0.000000 10 H 2.151114 1.086263 2.147395 2.442968 0.000000 11 H 1.086212 2.156203 3.401813 4.277110 2.481821 12 H 2.149155 3.389611 3.867794 4.948817 4.288049 13 H 3.387925 3.857510 3.390834 4.302109 4.943774 14 C 5.236202 4.439153 3.050456 2.782508 5.103961 15 H 6.278116 5.522498 4.135118 3.831578 6.184861 16 H 5.187792 4.154565 2.803659 2.174016 4.614367 17 H 6.177103 5.913611 4.705290 4.923784 6.839790 18 H 5.115311 5.145570 4.190084 4.722410 6.161285 19 H 5.115311 5.145570 4.190084 4.722410 6.161285 11 12 13 14 15 11 H 0.000000 12 H 2.479960 0.000000 13 H 4.284983 2.463473 0.000000 14 C 6.305534 5.890540 4.029820 0.000000 15 H 7.355189 6.766995 4.692741 1.085840 0.000000 16 H 6.202134 6.219205 4.690949 1.081662 1.842657 17 H 7.239682 5.906103 3.476872 2.553036 2.275327 18 H 6.113345 4.542575 2.181827 3.198537 3.428297 19 H 6.113345 4.542575 2.181827 3.198537 3.428297 16 17 18 19 16 H 0.000000 17 H 3.634659 0.000000 18 H 4.146454 1.776423 0.000000 19 H 4.146454 1.776423 1.771667 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186429 1.562891 0.000000 2 6 0 0.667814 1.573136 0.000000 3 6 0 0.000000 0.220451 0.000000 4 6 0 0.805761 -0.926434 -0.000000 5 6 0 0.247732 -2.203878 -0.000000 6 6 0 -1.132900 -2.361723 -0.000000 7 6 0 -1.950558 -1.233362 -0.000000 8 6 0 -1.394088 0.041399 0.000000 9 1 0 -2.060438 0.893142 0.000000 10 1 0 -3.030659 -1.348903 -0.000000 11 1 0 -1.570632 -3.355829 -0.000000 12 1 0 0.893635 -3.077278 -0.000000 13 1 0 1.884963 -0.822069 -0.000000 14 6 0 0.014314 2.747261 0.000000 15 1 0 0.567141 3.681836 0.000000 16 1 0 -1.064507 2.825619 0.000000 17 1 0 2.562388 2.588171 0.000000 18 1 0 2.575545 1.048429 0.885833 19 1 0 2.575545 1.048429 -0.885833 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5934164 1.2071403 0.9087345 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.1760222156 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.48D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535877/Gau-22493.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.974982 0.000000 0.000000 0.222283 Ang= 25.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 symmetry-blocked form, NReq=112223266. 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) = -348.962649365 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004581741 -0.000000000 0.005772036 2 6 0.007594300 0.000000000 0.002690901 3 6 -0.012700735 0.000000000 -0.006836353 4 6 0.003876858 -0.000000000 -0.000500716 5 6 0.000920439 -0.000000000 -0.002011463 6 6 0.003494290 -0.000000000 0.001464038 7 6 -0.001789293 -0.000000000 0.001889977 8 6 0.001036577 -0.000000000 -0.000143470 9 1 -0.003592263 -0.000000000 0.000408405 10 1 -0.000508263 0.000000000 0.000580904 11 1 0.000316853 -0.000000000 0.000356367 12 1 0.000120863 -0.000000000 -0.000781008 13 1 0.002158169 0.000000000 0.001297165 14 6 0.005277486 0.000000000 -0.002115199 15 1 -0.000610479 -0.000000000 0.000795050 16 1 -0.000361477 -0.000000000 0.002832869 17 1 0.000043297 -0.000000000 -0.002108010 18 1 -0.000347440 -0.000051261 -0.001795746 19 1 -0.000347440 0.000051261 -0.001795746 ------------------------------------------------------------------- Cartesian Forces: Max 0.012700735 RMS 0.002788293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014104122 RMS 0.003193206 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.22D-03 DEPred=-1.05D-02 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2679D-01 Trust test= 7.80D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01194 0.01275 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.06959 Eigenvalues --- 0.07076 0.15210 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16190 0.21971 0.22008 0.22619 0.24785 Eigenvalues --- 0.25000 0.26967 0.28435 0.30611 0.34706 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35201 0.38152 Eigenvalues --- 0.38583 0.41573 0.41790 0.41790 0.48111 Eigenvalues --- 0.65843 RFO step: Lambda=-2.04417492D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.14698. Iteration 1 RMS(Cart)= 0.05923184 RMS(Int)= 0.00086753 Iteration 2 RMS(Cart)= 0.00151828 RMS(Int)= 0.00001140 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001140 ClnCor: largest displacement from symmetrization is 1.95D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86983 -0.00048 0.00593 -0.01180 -0.00587 2.86396 R2 2.06365 0.00082 -0.00057 0.00299 0.00243 2.06608 R3 2.07077 0.00036 -0.00161 0.00369 0.00208 2.07285 R4 2.07077 0.00036 -0.00161 0.00369 0.00208 2.07285 R5 2.85075 -0.00791 0.00873 -0.03879 -0.03006 2.82070 R6 2.53930 -0.00326 -0.00965 0.01236 0.00271 2.54201 R7 2.64872 0.00605 0.00635 0.00132 0.00767 2.65639 R8 2.65608 0.00105 0.00527 -0.00719 -0.00192 2.65416 R9 2.63429 0.00194 0.00847 -0.01054 -0.00207 2.63222 R10 2.04891 -0.00135 0.00160 -0.00608 -0.00448 2.04443 R11 2.62601 0.00343 0.00969 -0.00968 -0.00000 2.62601 R12 2.05279 0.00052 0.00103 -0.00053 0.00050 2.05329 R13 2.63328 0.00336 0.00862 -0.00820 0.00042 2.63370 R14 2.05264 0.00045 0.00105 -0.00075 0.00031 2.05295 R15 2.62847 0.00101 0.00933 -0.01436 -0.00502 2.62344 R16 2.05274 0.00056 0.00104 -0.00044 0.00060 2.05334 R17 2.04360 0.00321 0.00238 0.00366 0.00604 2.04964 R18 2.05194 0.00005 0.00116 -0.00189 -0.00074 2.05120 R19 2.04405 0.00286 0.00232 0.00292 0.00523 2.04928 A1 1.91551 0.00188 -0.00072 0.01033 0.00957 1.92509 A2 1.93720 0.00176 -0.00390 0.01662 0.01267 1.94986 A3 1.93720 0.00176 -0.00390 0.01662 0.01267 1.94986 A4 1.89498 -0.00203 0.00230 -0.01563 -0.01337 1.88161 A5 1.89498 -0.00203 0.00230 -0.01563 -0.01337 1.88161 A6 1.88282 -0.00156 0.00409 -0.01405 -0.01001 1.87281 A7 2.02264 0.01348 0.01055 0.02704 0.03759 2.06023 A8 2.08543 -0.00161 0.00132 -0.00776 -0.00644 2.07899 A9 2.17512 -0.01187 -0.01186 -0.01929 -0.03115 2.14397 A10 2.07056 0.01410 0.00350 0.04171 0.04521 2.11577 A11 2.15712 -0.01218 -0.00922 -0.02483 -0.03405 2.12307 A12 2.05550 -0.00192 0.00572 -0.01688 -0.01116 2.04434 A13 2.11730 0.00010 -0.00337 0.00668 0.00331 2.12061 A14 2.08684 0.00213 0.00111 0.00913 0.01024 2.09708 A15 2.07905 -0.00222 0.00226 -0.01581 -0.01355 2.06550 A16 2.09648 0.00055 -0.00031 0.00326 0.00294 2.09942 A17 2.09298 -0.00089 0.00021 -0.00494 -0.00473 2.08825 A18 2.09373 0.00033 0.00010 0.00168 0.00178 2.09551 A19 2.08404 -0.00094 0.00152 -0.00624 -0.00472 2.07931 A20 2.09941 0.00064 -0.00074 0.00398 0.00324 2.10266 A21 2.09974 0.00030 -0.00079 0.00226 0.00148 2.10122 A22 2.10292 -0.00006 -0.00125 0.00130 0.00005 2.10297 A23 2.09130 0.00057 0.00045 0.00251 0.00297 2.09427 A24 2.08896 -0.00051 0.00080 -0.00381 -0.00301 2.08594 A25 2.11013 0.00227 -0.00231 0.01189 0.00959 2.11972 A26 2.10694 -0.00284 -0.00184 -0.00955 -0.01140 2.09553 A27 2.06612 0.00057 0.00416 -0.00234 0.00181 2.06793 A28 2.09954 0.00140 -0.00076 0.00873 0.00797 2.10751 A29 2.15119 -0.00075 -0.00835 0.01101 0.00266 2.15385 A30 2.03246 -0.00065 0.00910 -0.01973 -0.01063 2.02183 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04687 -0.00019 -0.00005 -0.00219 -0.00224 -1.04911 D4 2.09472 -0.00019 -0.00005 -0.00219 -0.00224 2.09248 D5 1.04687 0.00019 0.00005 0.00219 0.00224 1.04911 D6 -2.09472 0.00019 0.00005 0.00219 0.00224 -2.09248 D7 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.014104 0.000450 NO RMS Force 0.003193 0.000300 NO Maximum Displacement 0.180979 0.001800 NO RMS Displacement 0.059669 0.001200 NO Predicted change in Energy=-1.281941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058159 -0.000000 0.060565 2 6 0 0.018183 -0.000000 1.575579 3 6 0 1.316625 -0.000000 2.311820 4 6 0 2.543437 0.000000 1.625581 5 6 0 3.758425 0.000000 2.306760 6 6 0 3.782943 0.000000 3.696170 7 6 0 2.577757 0.000000 4.396108 8 6 0 1.367826 -0.000000 3.715409 9 1 0 0.449565 -0.000000 4.292648 10 1 0 2.580679 0.000000 5.482683 11 1 0 4.728827 0.000000 4.230503 12 1 0 4.689050 0.000000 1.745928 13 1 0 2.561045 0.000000 0.543860 14 6 0 -1.173853 -0.000000 2.198912 15 1 0 -2.097935 -0.000000 1.629460 16 1 0 -1.283452 -0.000000 3.277790 17 1 0 -0.956897 -0.000000 -0.345650 18 1 0 0.576521 0.883483 -0.331813 19 1 0 0.576521 -0.883483 -0.331813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515541 0.000000 3 C 2.579125 1.492649 0.000000 4 C 2.936985 2.525748 1.405699 0.000000 5 C 4.328667 3.811041 2.441805 1.392911 0.000000 6 C 5.204963 4.320917 2.828277 2.413237 1.389626 7 C 5.014509 3.808780 2.436126 2.770739 2.399864 8 C 3.882411 2.529903 1.404523 2.397800 2.774753 9 H 4.250144 2.751101 2.162284 3.390803 3.859055 10 H 5.980173 4.672456 3.413532 3.857281 3.387266 11 H 6.261272 5.407290 3.914648 3.400228 2.154639 12 H 4.928042 4.673972 3.419574 2.148986 1.086553 13 H 2.549120 2.744192 2.162005 1.081865 2.131088 14 C 2.467869 1.345174 2.493036 3.761243 4.933456 15 H 2.666490 2.116804 3.482073 4.641373 5.895395 16 H 3.485750 2.142843 2.773715 4.168317 5.134532 17 H 1.093321 2.154507 3.497292 4.017224 5.410133 18 H 1.096905 2.174954 2.883937 2.912163 4.226952 19 H 1.096905 2.174954 2.883937 2.912163 4.226952 6 7 8 9 10 6 C 0.000000 7 C 1.393695 0.000000 8 C 2.415194 1.388267 0.000000 9 H 3.386326 2.130706 1.084623 0.000000 10 H 2.153385 1.086579 2.143424 2.440867 0.000000 11 H 1.086374 2.157435 3.400243 4.279714 2.486462 12 H 2.150459 3.388364 3.861268 4.945607 4.290521 13 H 3.380842 3.852284 3.388584 4.302530 4.938862 14 C 5.177993 4.347672 2.959712 2.649380 4.987951 15 H 6.233459 5.432903 4.045081 3.685420 6.061085 16 H 5.083641 4.019897 2.687151 2.008303 4.448939 17 H 6.229157 5.914224 4.679374 4.846849 6.817911 18 H 5.223632 5.209484 4.217429 4.709809 6.213336 19 H 5.223632 5.209484 4.217429 4.709809 6.213336 11 12 13 14 15 11 H 0.000000 12 H 2.484894 0.000000 13 H 4.276753 2.444048 0.000000 14 C 6.242515 5.880376 4.085176 0.000000 15 H 7.305484 6.787984 4.783787 1.085450 0.000000 16 H 6.087295 6.165824 4.717471 1.084431 1.838579 17 H 7.298537 6.020915 3.628656 2.553794 2.281014 18 H 6.231927 4.691529 2.342153 3.201393 3.432178 19 H 6.231927 4.691529 2.342153 3.201393 3.432178 16 17 18 19 16 H 0.000000 17 H 3.638125 0.000000 18 H 4.155631 1.769775 0.000000 19 H 4.155631 1.769775 1.766966 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.841119 2.017603 0.000000 2 6 0 0.368908 1.657799 0.000000 3 6 0 0.000000 0.211456 0.000000 4 6 0 0.984679 -0.791738 0.000000 5 6 0 0.646952 -2.143085 0.000000 6 6 0 -0.687116 -2.532086 0.000000 7 6 0 -1.679326 -1.553360 0.000000 8 6 0 -1.340733 -0.207016 0.000000 9 1 0 -2.139115 0.527146 0.000000 10 1 0 -2.726896 -1.841893 0.000000 11 1 0 -0.953927 -3.585187 0.000000 12 1 0 1.432757 -2.893491 0.000000 13 1 0 2.032965 -0.524288 0.000000 14 6 0 -0.545935 2.643982 0.000000 15 1 0 -0.239510 3.685282 0.000000 16 1 0 -1.615667 2.466033 0.000000 17 1 0 1.966130 3.103753 0.000000 18 1 0 2.355992 1.620658 0.883483 19 1 0 2.355992 1.620658 -0.883483 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6044352 1.2065168 0.9090562 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.3112936896 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.42D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535877/Gau-22493.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995308 -0.000000 -0.000000 -0.096758 Ang= -11.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 symmetry-blocked form, NReq=112223266. 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) = -348.963660540 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000829231 -0.000000000 0.001773335 2 6 -0.001002542 -0.000000000 0.000713715 3 6 -0.002529881 0.000000000 -0.002739313 4 6 -0.001557564 0.000000000 -0.000985290 5 6 0.001887209 0.000000000 -0.001345429 6 6 0.003029947 0.000000000 0.001557688 7 6 -0.000505591 -0.000000000 0.003051257 8 6 -0.001113419 0.000000000 0.002576050 9 1 0.000019357 0.000000000 0.000129300 10 1 -0.000125923 0.000000000 0.000390759 11 1 0.000217442 0.000000000 0.000151251 12 1 0.000081102 0.000000000 -0.000499665 13 1 -0.000688726 0.000000000 -0.002204571 14 6 0.002499977 -0.000000000 -0.001791777 15 1 -0.000318079 0.000000000 -0.000170163 16 1 -0.000299798 -0.000000000 -0.000032304 17 1 0.000126823 0.000000000 -0.000428962 18 1 0.000554448 0.000004241 -0.000072940 19 1 0.000554448 -0.000004241 -0.000072940 ------------------------------------------------------------------- Cartesian Forces: Max 0.003051257 RMS 0.001134943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004291928 RMS 0.001197945 Search for a local minimum. Step number 3 out of a maximum of 97 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= -1.01D-03 DEPred=-1.28D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 8.4853D-01 2.7782D-01 Trust test= 7.89D-01 RLast= 9.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01152 0.01270 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.06823 Eigenvalues --- 0.06957 0.14521 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16095 Eigenvalues --- 0.16187 0.21840 0.22005 0.22497 0.24845 Eigenvalues --- 0.25054 0.26249 0.28470 0.34176 0.34716 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34933 0.37709 0.38590 Eigenvalues --- 0.40188 0.41622 0.41790 0.45909 0.47543 Eigenvalues --- 0.65749 RFO step: Lambda=-1.91296634D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.16924. Iteration 1 RMS(Cart)= 0.01293626 RMS(Int)= 0.00004135 Iteration 2 RMS(Cart)= 0.00008257 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 ClnCor: largest displacement from symmetrization is 4.07D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86396 -0.00119 0.00099 -0.00425 -0.00325 2.86071 R2 2.06608 0.00004 -0.00041 0.00063 0.00022 2.06630 R3 2.07285 0.00029 -0.00035 0.00104 0.00068 2.07353 R4 2.07285 0.00029 -0.00035 0.00104 0.00068 2.07353 R5 2.82070 -0.00108 0.00509 -0.00951 -0.00442 2.81627 R6 2.54201 -0.00259 -0.00046 -0.00328 -0.00374 2.53827 R7 2.65639 0.00064 -0.00130 0.00339 0.00209 2.65848 R8 2.65416 0.00429 0.00033 0.00804 0.00836 2.66252 R9 2.63222 0.00277 0.00035 0.00528 0.00563 2.63785 R10 2.04443 0.00219 0.00076 0.00403 0.00479 2.04921 R11 2.62601 0.00361 0.00000 0.00761 0.00761 2.63363 R12 2.05329 0.00033 -0.00009 0.00094 0.00086 2.05415 R13 2.63370 0.00358 -0.00007 0.00768 0.00761 2.64131 R14 2.05295 0.00026 -0.00005 0.00075 0.00070 2.05365 R15 2.62344 0.00285 0.00085 0.00503 0.00588 2.62932 R16 2.05334 0.00039 -0.00010 0.00111 0.00101 2.05434 R17 2.04964 0.00005 -0.00102 0.00175 0.00072 2.05036 R18 2.05120 0.00036 0.00012 0.00073 0.00085 2.05206 R19 2.04928 -0.00000 -0.00089 0.00142 0.00054 2.04982 A1 1.92509 0.00086 -0.00162 0.00805 0.00644 1.93152 A2 1.94986 -0.00024 -0.00214 0.00077 -0.00137 1.94850 A3 1.94986 -0.00024 -0.00214 0.00077 -0.00137 1.94850 A4 1.88161 -0.00005 0.00226 -0.00182 0.00045 1.88206 A5 1.88161 -0.00005 0.00226 -0.00182 0.00045 1.88206 A6 1.87281 -0.00031 0.00169 -0.00650 -0.00480 1.86801 A7 2.06023 -0.00285 -0.00636 0.00075 -0.00561 2.05462 A8 2.07899 0.00000 0.00109 -0.00143 -0.00034 2.07864 A9 2.14397 0.00285 0.00527 0.00068 0.00596 2.14992 A10 2.11577 -0.00402 -0.00765 -0.00151 -0.00916 2.10661 A11 2.12307 0.00367 0.00576 0.00292 0.00868 2.13176 A12 2.04434 0.00035 0.00189 -0.00141 0.00047 2.04481 A13 2.12061 0.00016 -0.00056 0.00065 0.00009 2.12069 A14 2.09708 -0.00082 -0.00173 -0.00119 -0.00292 2.09416 A15 2.06550 0.00066 0.00229 0.00054 0.00283 2.06833 A16 2.09942 0.00023 -0.00050 0.00137 0.00088 2.10030 A17 2.08825 -0.00051 0.00080 -0.00341 -0.00261 2.08564 A18 2.09551 0.00028 -0.00030 0.00204 0.00174 2.09725 A19 2.07931 -0.00028 0.00080 -0.00165 -0.00085 2.07846 A20 2.10266 0.00016 -0.00055 0.00116 0.00061 2.10327 A21 2.10122 0.00011 -0.00025 0.00049 0.00024 2.10146 A22 2.10297 -0.00038 -0.00001 -0.00094 -0.00095 2.10203 A23 2.09427 0.00032 -0.00050 0.00181 0.00131 2.09558 A24 2.08594 0.00006 0.00051 -0.00087 -0.00036 2.08558 A25 2.11972 -0.00009 -0.00162 0.00198 0.00036 2.12008 A26 2.09553 0.00017 0.00193 -0.00217 -0.00023 2.09530 A27 2.06793 -0.00008 -0.00031 0.00018 -0.00012 2.06781 A28 2.10751 -0.00018 -0.00135 0.00098 -0.00037 2.10714 A29 2.15385 0.00040 -0.00045 0.00202 0.00157 2.15541 A30 2.02183 -0.00022 0.00180 -0.00299 -0.00119 2.02063 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04911 0.00036 0.00038 0.00363 0.00401 -1.04510 D4 2.09248 0.00036 0.00038 0.00363 0.00401 2.09649 D5 1.04911 -0.00036 -0.00038 -0.00363 -0.00401 1.04510 D6 -2.09248 -0.00036 -0.00038 -0.00363 -0.00401 -2.09649 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004292 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.040510 0.001800 NO RMS Displacement 0.012986 0.001200 NO Predicted change in Energy=-1.388459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067052 -0.000000 0.066862 2 6 0 0.014054 -0.000000 1.579754 3 6 0 1.308230 -0.000000 2.318757 4 6 0 2.531774 0.000000 1.624462 5 6 0 3.753583 0.000000 2.299509 6 6 0 3.788063 0.000000 3.692738 7 6 0 2.583804 0.000000 4.402237 8 6 0 1.367561 -0.000000 3.726455 9 1 0 0.452122 -0.000000 4.308873 10 1 0 2.592095 0.000000 5.489318 11 1 0 4.737716 0.000000 4.221106 12 1 0 4.679603 0.000000 1.730238 13 1 0 2.539608 0.000000 0.540092 14 6 0 -1.181769 -0.000000 2.191455 15 1 0 -2.100868 -0.000000 1.613145 16 1 0 -1.302772 -0.000000 3.269401 17 1 0 -0.941873 -0.000000 -0.354653 18 1 0 0.592722 0.882210 -0.319625 19 1 0 0.592722 -0.882210 -0.319625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513820 0.000000 3 C 2.571295 1.490308 0.000000 4 C 2.915643 2.518117 1.406807 0.000000 5 C 4.309898 3.808166 2.445429 1.395889 0.000000 6 C 5.195469 4.325257 2.835030 2.419923 1.393655 7 C 5.012935 3.817070 2.442944 2.778263 2.406210 8 C 3.883805 2.537776 1.408947 2.402866 2.780157 9 H 4.259453 2.764054 2.166444 3.395735 3.864865 10 H 5.981544 4.683053 3.420638 3.865327 3.394692 11 H 6.250828 5.411998 3.921773 3.407160 2.158947 12 H 4.903310 4.667976 3.422355 2.150432 1.087007 13 H 2.517436 2.731176 2.163317 1.084398 2.137588 14 C 2.464437 1.343194 2.493251 3.756579 4.936535 15 H 2.662869 2.115186 3.481356 4.632656 5.894547 16 H 3.483199 2.142180 2.778678 4.172477 5.148535 17 H 1.093438 2.157714 3.494294 3.997890 5.393690 18 H 1.097267 2.172738 2.872509 2.884041 4.198714 19 H 1.097267 2.172738 2.872509 2.884041 4.198714 6 7 8 9 10 6 C 0.000000 7 C 1.397723 0.000000 8 C 2.420737 1.391376 0.000000 9 H 3.392362 2.133725 1.085006 0.000000 10 H 2.158249 1.087112 2.146432 2.443959 0.000000 11 H 1.086745 2.161515 3.406263 4.286493 2.492399 12 H 2.155517 3.395874 3.867106 4.951864 4.299811 13 H 3.390843 3.862398 3.395085 4.308283 4.949504 14 C 5.191636 4.366589 2.975787 2.674521 5.011782 15 H 6.245335 5.452080 4.061536 3.712776 6.086758 16 H 5.108406 4.048307 2.709165 2.039646 4.483082 17 H 6.225245 5.921014 4.689236 4.867412 6.829417 18 H 5.204571 5.199873 4.213007 4.713921 6.206416 19 H 5.204571 5.199873 4.213007 4.713921 6.206416 11 12 13 14 15 11 H 0.000000 12 H 2.491546 0.000000 13 H 4.287370 2.448678 0.000000 14 C 6.257779 5.879491 4.071320 0.000000 15 H 7.318995 6.781482 4.762926 1.085902 0.000000 16 H 6.115001 6.177203 4.713068 1.084716 1.838516 17 H 7.293512 5.995646 3.594619 2.557385 2.283747 18 H 6.211079 4.656483 2.303861 3.198848 3.430644 19 H 6.211079 4.656483 2.303861 3.198848 3.430644 16 17 18 19 16 H 0.000000 17 H 3.641980 0.000000 18 H 4.153588 1.770453 0.000000 19 H 4.153588 1.770453 1.764420 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.906217 1.942537 0.000000 2 6 0 0.421667 1.646290 0.000000 3 6 0 0.000000 0.216879 0.000000 4 6 0 0.956999 -0.814265 -0.000000 5 6 0 0.580937 -2.158543 -0.000000 6 6 0 -0.767044 -2.512413 -0.000000 7 6 0 -1.734405 -1.503532 -0.000000 8 6 0 -1.356348 -0.164502 0.000000 9 1 0 -2.133631 0.592512 0.000000 10 1 0 -2.790459 -1.761530 -0.000000 11 1 0 -1.062925 -3.558104 -0.000000 12 1 0 1.347858 -2.928878 -0.000000 13 1 0 2.014122 -0.572585 -0.000000 14 6 0 -0.448577 2.669446 0.000000 15 1 0 -0.097066 3.696882 0.000000 16 1 0 -1.525467 2.539379 0.000000 17 1 0 2.084482 3.021345 0.000000 18 1 0 2.403206 1.519805 0.882210 19 1 0 2.403206 1.519805 -0.882210 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5965929 1.2061201 0.9083168 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0177515018 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.53D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535877/Gau-22493.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999859 -0.000000 0.000000 0.016822 Ang= 1.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 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 symmetry-blocked form, NReq=112223266. 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) = -348.963798179 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271658 0.000000000 0.000156496 2 6 -0.000461233 0.000000000 0.000130452 3 6 -0.000012831 0.000000000 -0.000088272 4 6 0.000101735 0.000000000 0.000234362 5 6 -0.000005256 -0.000000000 0.000499738 6 6 -0.000016172 0.000000000 -0.000437955 7 6 -0.000239562 0.000000000 -0.000286261 8 6 0.000485885 -0.000000000 0.000492422 9 1 -0.000048404 -0.000000000 -0.000102343 10 1 -0.000031778 -0.000000000 -0.000073634 11 1 -0.000066018 0.000000000 -0.000059080 12 1 -0.000044855 0.000000000 -0.000024700 13 1 -0.000035930 0.000000000 -0.000043040 14 6 0.000424595 0.000000000 -0.000324112 15 1 -0.000091777 -0.000000000 0.000010593 16 1 0.000025629 0.000000000 0.000061720 17 1 0.000101791 0.000000000 0.000011030 18 1 0.000092919 0.000038988 -0.000078707 19 1 0.000092919 -0.000038988 -0.000078707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499738 RMS 0.000179443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545411 RMS 0.000102178 Search for a local minimum. Step number 4 out of a maximum of 97 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= -1.38D-04 DEPred=-1.39D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 8.4853D-01 8.0671D-02 Trust test= 9.91D-01 RLast= 2.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01159 0.01270 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.06792 Eigenvalues --- 0.06906 0.14357 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16063 Eigenvalues --- 0.16202 0.21855 0.22022 0.22426 0.24870 Eigenvalues --- 0.25024 0.26348 0.28475 0.34164 0.34623 Eigenvalues --- 0.34784 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34941 0.37688 0.38564 Eigenvalues --- 0.40173 0.41393 0.41733 0.45932 0.49842 Eigenvalues --- 0.64961 RFO step: Lambda=-2.36941699D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.00892. Iteration 1 RMS(Cart)= 0.00050858 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.85D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86071 -0.00001 0.00003 -0.00010 -0.00007 2.86064 R2 2.06630 -0.00010 -0.00000 -0.00027 -0.00027 2.06603 R3 2.07353 0.00010 -0.00001 0.00031 0.00030 2.07384 R4 2.07353 0.00010 -0.00001 0.00031 0.00030 2.07384 R5 2.81627 0.00013 0.00004 0.00030 0.00034 2.81661 R6 2.53827 -0.00043 0.00003 -0.00075 -0.00072 2.53755 R7 2.65848 -0.00009 -0.00002 -0.00012 -0.00014 2.65834 R8 2.66252 0.00008 -0.00007 0.00040 0.00032 2.66285 R9 2.63785 -0.00013 -0.00005 -0.00017 -0.00022 2.63762 R10 2.04921 0.00004 -0.00004 0.00021 0.00016 2.04938 R11 2.63363 -0.00055 -0.00007 -0.00114 -0.00121 2.63242 R12 2.05415 -0.00003 -0.00001 -0.00005 -0.00006 2.05409 R13 2.64131 -0.00005 -0.00007 0.00004 -0.00003 2.64128 R14 2.05365 -0.00009 -0.00001 -0.00023 -0.00023 2.05342 R15 2.62932 -0.00041 -0.00005 -0.00085 -0.00090 2.62842 R16 2.05434 -0.00007 -0.00001 -0.00018 -0.00019 2.05415 R17 2.05036 -0.00001 -0.00001 -0.00000 -0.00001 2.05036 R18 2.05206 0.00007 -0.00001 0.00022 0.00021 2.05227 R19 2.04982 0.00006 -0.00000 0.00020 0.00019 2.05001 A1 1.93152 0.00004 -0.00006 0.00056 0.00050 1.93202 A2 1.94850 0.00004 0.00001 0.00016 0.00017 1.94867 A3 1.94850 0.00004 0.00001 0.00016 0.00017 1.94867 A4 1.88206 -0.00002 -0.00000 0.00001 0.00000 1.88206 A5 1.88206 -0.00002 -0.00000 0.00001 0.00000 1.88206 A6 1.86801 -0.00009 0.00004 -0.00095 -0.00091 1.86710 A7 2.05462 -0.00005 0.00005 -0.00016 -0.00011 2.05451 A8 2.07864 0.00004 0.00000 0.00013 0.00013 2.07878 A9 2.14992 0.00001 -0.00005 0.00003 -0.00003 2.14989 A10 2.10661 -0.00004 0.00008 -0.00023 -0.00015 2.10646 A11 2.13176 0.00017 -0.00008 0.00068 0.00061 2.13236 A12 2.04481 -0.00013 -0.00000 -0.00045 -0.00045 2.04436 A13 2.12069 0.00007 -0.00000 0.00034 0.00034 2.12103 A14 2.09416 -0.00007 0.00003 -0.00042 -0.00039 2.09377 A15 2.06833 0.00000 -0.00003 0.00008 0.00006 2.06839 A16 2.10030 -0.00000 -0.00001 -0.00006 -0.00007 2.10023 A17 2.08564 -0.00004 0.00002 -0.00030 -0.00028 2.08536 A18 2.09725 0.00005 -0.00002 0.00036 0.00035 2.09760 A19 2.07846 0.00003 0.00001 -0.00002 -0.00001 2.07845 A20 2.10327 -0.00003 -0.00001 -0.00011 -0.00011 2.10315 A21 2.10146 0.00001 -0.00000 0.00012 0.00012 2.10158 A22 2.10203 0.00008 0.00001 0.00030 0.00031 2.10234 A23 2.09558 -0.00001 -0.00001 0.00007 0.00006 2.09564 A24 2.08558 -0.00007 0.00000 -0.00037 -0.00037 2.08521 A25 2.12008 -0.00004 -0.00000 -0.00011 -0.00011 2.11996 A26 2.09530 -0.00009 0.00000 -0.00069 -0.00069 2.09461 A27 2.06781 0.00014 0.00000 0.00080 0.00080 2.06861 A28 2.10714 0.00010 0.00000 0.00064 0.00064 2.10778 A29 2.15541 -0.00008 -0.00001 -0.00051 -0.00053 2.15489 A30 2.02063 -0.00002 0.00001 -0.00013 -0.00011 2.02052 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04510 0.00003 -0.00004 0.00049 0.00046 -1.04464 D4 2.09649 0.00003 -0.00004 0.00049 0.00046 2.09695 D5 1.04510 -0.00003 0.00004 -0.00049 -0.00046 1.04464 D6 -2.09649 -0.00003 0.00004 -0.00049 -0.00046 -2.09695 D7 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-1.196111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067216 -0.000000 0.067006 2 6 0 0.013723 -0.000000 1.579846 3 6 0 1.307892 -0.000000 2.319224 4 6 0 2.531421 0.000000 1.625050 5 6 0 3.753306 0.000000 2.299716 6 6 0 3.788046 0.000000 3.692298 7 6 0 2.583934 0.000000 4.402016 8 6 0 1.367771 -0.000000 3.727070 9 1 0 0.452159 -0.000000 4.309208 10 1 0 2.592362 0.000000 5.488993 11 1 0 4.737755 0.000000 4.220311 12 1 0 4.678989 0.000000 1.729955 13 1 0 2.538906 0.000000 0.540592 14 6 0 -1.181881 -0.000000 2.191143 15 1 0 -2.101334 -0.000000 1.613185 16 1 0 -1.302537 -0.000000 3.269231 17 1 0 -0.941228 -0.000000 -0.355288 18 1 0 0.593464 0.882043 -0.319529 19 1 0 0.593464 -0.882043 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513785 0.000000 3 C 2.571335 1.490488 0.000000 4 C 2.915443 2.518104 1.406734 0.000000 5 C 4.309553 3.808240 2.445492 1.395771 0.000000 6 C 5.194932 4.325271 2.834871 2.419219 1.393015 7 C 5.012602 3.817150 2.442602 2.777462 2.405638 8 C 3.884264 2.538507 1.409118 2.402617 2.779948 9 H 4.259631 2.764352 2.166175 3.395296 3.864664 10 H 5.981162 4.683035 3.420131 3.864423 3.394006 11 H 6.250110 5.411888 3.921491 3.406360 2.158199 12 H 4.902433 4.667680 3.422212 2.150129 1.086976 13 H 2.516652 2.730677 2.163083 1.084484 2.137588 14 C 2.464184 1.342815 2.493065 3.756204 4.936381 15 H 2.663321 2.115320 3.481568 4.632770 5.894755 16 H 3.482882 2.141626 2.777922 4.171638 5.147961 17 H 1.093294 2.157933 3.494504 3.997629 5.393301 18 H 1.097427 2.172953 2.872530 2.883586 4.197982 19 H 1.097427 2.172953 2.872530 2.883586 4.197982 6 7 8 9 10 6 C 0.000000 7 C 1.397707 0.000000 8 C 2.420524 1.390901 0.000000 9 H 3.392450 2.133795 1.085003 0.000000 10 H 2.158187 1.087010 2.145693 2.443842 0.000000 11 H 1.086621 2.161472 3.405889 4.286518 2.492441 12 H 2.155126 3.395462 3.866863 4.951630 4.299346 13 H 3.390222 3.861687 3.394878 4.307781 4.948690 14 C 5.191689 4.366843 2.976541 2.675123 5.012058 15 H 6.245599 5.452460 4.062414 3.713337 6.087091 16 H 5.108132 4.048192 2.709273 2.039732 4.483033 17 H 6.224869 5.921040 4.690110 4.868167 6.829487 18 H 5.203664 5.199323 4.213374 4.714146 6.205846 19 H 5.203664 5.199323 4.213374 4.714146 6.205846 11 12 13 14 15 11 H 0.000000 12 H 2.491049 0.000000 13 H 4.286638 2.448375 0.000000 14 C 6.257764 5.878987 4.070452 0.000000 15 H 7.319170 6.781329 4.762592 1.086016 0.000000 16 H 6.114710 6.176409 4.711917 1.084819 1.838632 17 H 7.292939 5.994588 3.593597 2.557778 2.284892 18 H 6.209936 4.655095 2.302728 3.198957 3.431518 19 H 6.209936 4.655095 2.302728 3.198957 3.431518 16 17 18 19 16 H 0.000000 17 H 3.642484 0.000000 18 H 4.153555 1.770468 0.000000 19 H 4.153555 1.770468 1.764086 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910052 1.938523 0.000000 2 6 0 0.424857 1.645705 -0.000000 3 6 0 0.000000 0.217052 -0.000000 4 6 0 0.954838 -0.815995 0.000000 5 6 0 0.576509 -2.159514 0.000000 6 6 0 -0.771479 -2.510826 0.000000 7 6 0 -1.737024 -1.500228 -0.000000 8 6 0 -1.357118 -0.162217 -0.000000 9 1 0 -2.132670 0.596565 -0.000000 10 1 0 -2.793454 -1.756248 -0.000000 11 1 0 -1.069068 -3.555903 0.000000 12 1 0 1.342306 -2.930924 0.000000 13 1 0 2.012443 -0.576045 0.000000 14 6 0 -0.442920 2.670457 -0.000000 15 1 0 -0.089802 3.697461 -0.000000 16 1 0 -1.520124 2.542149 -0.000000 17 1 0 2.091317 3.016687 -0.000000 18 1 0 2.406384 1.514258 0.882043 19 1 0 2.406384 1.514258 -0.882043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5973680 1.2061598 0.9083868 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0440879064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.52D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535877/Gau-22493.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000983 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=112223266. 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) = -348.963799450 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005489 -0.000000000 0.000031394 2 6 -0.000068589 -0.000000000 -0.000022309 3 6 0.000051100 0.000000000 -0.000078784 4 6 -0.000087732 0.000000000 -0.000014963 5 6 0.000054257 -0.000000000 0.000078862 6 6 0.000028542 0.000000000 -0.000057106 7 6 -0.000075578 0.000000000 -0.000026479 8 6 0.000074410 0.000000000 0.000116218 9 1 -0.000014916 0.000000000 -0.000025980 10 1 0.000005741 -0.000000000 0.000005925 11 1 -0.000006005 -0.000000000 0.000016355 12 1 -0.000010654 -0.000000000 -0.000019801 13 1 -0.000002589 0.000000000 0.000014827 14 6 0.000036902 0.000000000 -0.000036339 15 1 -0.000006356 0.000000000 0.000025353 16 1 -0.000000965 0.000000000 0.000004503 17 1 0.000005964 0.000000000 0.000013925 18 1 0.000010978 0.000004012 -0.000012799 19 1 0.000010978 -0.000004012 -0.000012799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116218 RMS 0.000034507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058668 RMS 0.000017101 Search for a local minimum. Step number 5 out of a maximum of 97 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= -1.27D-06 DEPred=-1.20D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.95D-03 DXNew= 8.4853D-01 8.8522D-03 Trust test= 1.06D+00 RLast= 2.95D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01159 0.01270 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03293 0.03293 0.06786 Eigenvalues --- 0.06900 0.13828 0.15138 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.16131 Eigenvalues --- 0.16320 0.21863 0.22035 0.22496 0.24525 Eigenvalues --- 0.25138 0.26407 0.28370 0.34135 0.34317 Eigenvalues --- 0.34763 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34907 0.35001 0.37700 0.38059 Eigenvalues --- 0.39596 0.41335 0.41741 0.45863 0.51050 Eigenvalues --- 0.64863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.06034988D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15482 -0.15482 Iteration 1 RMS(Cart)= 0.00014089 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.91D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86064 -0.00002 -0.00001 -0.00008 -0.00009 2.86055 R2 2.06603 -0.00001 -0.00004 -0.00000 -0.00004 2.06598 R3 2.07384 0.00001 0.00005 0.00001 0.00006 2.07389 R4 2.07384 0.00001 0.00005 0.00001 0.00006 2.07389 R5 2.81661 0.00002 0.00005 0.00001 0.00007 2.81668 R6 2.53755 -0.00003 -0.00011 0.00004 -0.00008 2.53748 R7 2.65834 -0.00006 -0.00002 -0.00014 -0.00016 2.65818 R8 2.66285 0.00006 0.00005 0.00012 0.00017 2.66302 R9 2.63762 0.00005 -0.00003 0.00017 0.00014 2.63776 R10 2.04938 -0.00001 0.00003 -0.00006 -0.00003 2.04935 R11 2.63242 -0.00003 -0.00019 0.00009 -0.00010 2.63232 R12 2.05409 0.00000 -0.00001 0.00001 0.00000 2.05409 R13 2.64128 0.00003 -0.00000 0.00009 0.00008 2.64136 R14 2.05342 0.00000 -0.00004 0.00004 0.00000 2.05342 R15 2.62842 -0.00006 -0.00014 -0.00004 -0.00018 2.62824 R16 2.05415 0.00001 -0.00003 0.00004 0.00001 2.05416 R17 2.05036 -0.00000 -0.00000 -0.00000 -0.00001 2.05035 R18 2.05227 -0.00001 0.00003 -0.00005 -0.00002 2.05226 R19 2.05001 0.00000 0.00003 -0.00001 0.00002 2.05003 A1 1.93202 -0.00002 0.00008 -0.00017 -0.00009 1.93193 A2 1.94867 0.00001 0.00003 0.00007 0.00009 1.94877 A3 1.94867 0.00001 0.00003 0.00007 0.00009 1.94877 A4 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 A5 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 A6 1.86710 -0.00001 -0.00014 -0.00001 -0.00015 1.86695 A7 2.05451 -0.00000 -0.00002 -0.00002 -0.00004 2.05447 A8 2.07878 0.00003 0.00002 0.00014 0.00016 2.07894 A9 2.14989 -0.00003 -0.00000 -0.00011 -0.00012 2.14978 A10 2.10646 0.00001 -0.00002 0.00006 0.00003 2.10650 A11 2.13236 -0.00001 0.00009 -0.00010 -0.00000 2.13236 A12 2.04436 -0.00000 -0.00007 0.00004 -0.00003 2.04433 A13 2.12103 -0.00000 0.00005 -0.00004 0.00001 2.12104 A14 2.09377 -0.00000 -0.00006 0.00002 -0.00004 2.09373 A15 2.06839 0.00000 0.00001 0.00002 0.00002 2.06841 A16 2.10023 -0.00000 -0.00001 0.00001 -0.00000 2.10023 A17 2.08536 -0.00002 -0.00004 -0.00013 -0.00017 2.08518 A18 2.09760 0.00002 0.00005 0.00012 0.00017 2.09777 A19 2.07845 -0.00000 -0.00000 -0.00002 -0.00002 2.07843 A20 2.10315 0.00002 -0.00002 0.00015 0.00013 2.10328 A21 2.10158 -0.00002 0.00002 -0.00013 -0.00011 2.10147 A22 2.10234 0.00000 0.00005 -0.00003 0.00002 2.10236 A23 2.09564 -0.00001 0.00001 -0.00005 -0.00004 2.09560 A24 2.08521 0.00000 -0.00006 0.00008 0.00002 2.08523 A25 2.11996 0.00000 -0.00002 0.00003 0.00002 2.11998 A26 2.09461 -0.00003 -0.00011 -0.00014 -0.00024 2.09437 A27 2.06861 0.00003 0.00012 0.00010 0.00023 2.06884 A28 2.10778 0.00003 0.00010 0.00015 0.00025 2.10803 A29 2.15489 -0.00002 -0.00008 -0.00004 -0.00012 2.15477 A30 2.02052 -0.00002 -0.00002 -0.00012 -0.00014 2.02038 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04464 0.00000 0.00007 -0.00004 0.00003 -1.04461 D4 2.09695 0.00000 0.00007 -0.00004 0.00003 2.09698 D5 1.04464 -0.00000 -0.00007 0.00004 -0.00003 1.04461 D6 -2.09695 -0.00000 -0.00007 0.00004 -0.00003 -2.09698 D7 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-5.301755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4067 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4091 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3958 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.393 -DE/DX = 0.0 ! ! R12 R(5,12) 1.087 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = -0.0001 ! ! R16 R(7,10) 1.087 -DE/DX = 0.0 ! ! R17 R(8,9) 1.085 -DE/DX = 0.0 ! ! R18 R(14,15) 1.086 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.6968 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6506 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.6506 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.8342 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8342 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7149 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.1052 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.1799 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6914 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1755 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.1331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.5261 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.964 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5099 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3344 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.4822 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1834 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0866 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.5019 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.4115 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.455 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0713 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.4737 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.4649 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0123 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5228 -DE/DX = 0.0 ! ! A28 A(2,14,15) 120.7668 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4659 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.7673 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -59.8535 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 120.1465 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 59.8535 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -120.1465 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067216 -0.000000 0.067006 2 6 0 0.013723 -0.000000 1.579846 3 6 0 1.307892 -0.000000 2.319224 4 6 0 2.531421 0.000000 1.625050 5 6 0 3.753306 0.000000 2.299716 6 6 0 3.788046 0.000000 3.692298 7 6 0 2.583934 0.000000 4.402016 8 6 0 1.367771 -0.000000 3.727070 9 1 0 0.452159 -0.000000 4.309208 10 1 0 2.592362 0.000000 5.488993 11 1 0 4.737755 0.000000 4.220311 12 1 0 4.678989 0.000000 1.729955 13 1 0 2.538906 0.000000 0.540592 14 6 0 -1.181881 -0.000000 2.191143 15 1 0 -2.101334 -0.000000 1.613185 16 1 0 -1.302537 -0.000000 3.269231 17 1 0 -0.941228 -0.000000 -0.355288 18 1 0 0.593464 0.882043 -0.319529 19 1 0 0.593464 -0.882043 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513785 0.000000 3 C 2.571335 1.490488 0.000000 4 C 2.915443 2.518104 1.406734 0.000000 5 C 4.309553 3.808240 2.445492 1.395771 0.000000 6 C 5.194932 4.325271 2.834871 2.419219 1.393015 7 C 5.012602 3.817150 2.442602 2.777462 2.405638 8 C 3.884264 2.538507 1.409118 2.402617 2.779948 9 H 4.259631 2.764352 2.166175 3.395296 3.864664 10 H 5.981162 4.683035 3.420131 3.864423 3.394006 11 H 6.250110 5.411888 3.921491 3.406360 2.158199 12 H 4.902433 4.667680 3.422212 2.150129 1.086976 13 H 2.516652 2.730677 2.163083 1.084484 2.137588 14 C 2.464184 1.342815 2.493065 3.756204 4.936381 15 H 2.663321 2.115320 3.481568 4.632770 5.894755 16 H 3.482882 2.141626 2.777922 4.171638 5.147961 17 H 1.093294 2.157933 3.494504 3.997629 5.393301 18 H 1.097427 2.172953 2.872530 2.883586 4.197982 19 H 1.097427 2.172953 2.872530 2.883586 4.197982 6 7 8 9 10 6 C 0.000000 7 C 1.397707 0.000000 8 C 2.420524 1.390901 0.000000 9 H 3.392450 2.133795 1.085003 0.000000 10 H 2.158187 1.087010 2.145693 2.443842 0.000000 11 H 1.086621 2.161472 3.405889 4.286518 2.492441 12 H 2.155126 3.395462 3.866863 4.951630 4.299346 13 H 3.390222 3.861687 3.394878 4.307781 4.948690 14 C 5.191689 4.366843 2.976541 2.675123 5.012058 15 H 6.245599 5.452460 4.062414 3.713337 6.087091 16 H 5.108132 4.048192 2.709273 2.039732 4.483033 17 H 6.224869 5.921040 4.690110 4.868167 6.829487 18 H 5.203664 5.199323 4.213374 4.714146 6.205846 19 H 5.203664 5.199323 4.213374 4.714146 6.205846 11 12 13 14 15 11 H 0.000000 12 H 2.491049 0.000000 13 H 4.286638 2.448375 0.000000 14 C 6.257764 5.878987 4.070452 0.000000 15 H 7.319170 6.781329 4.762592 1.086016 0.000000 16 H 6.114710 6.176409 4.711917 1.084819 1.838632 17 H 7.292939 5.994588 3.593597 2.557778 2.284892 18 H 6.209936 4.655095 2.302728 3.198957 3.431518 19 H 6.209936 4.655095 2.302728 3.198957 3.431518 16 17 18 19 16 H 0.000000 17 H 3.642484 0.000000 18 H 4.153555 1.770468 0.000000 19 H 4.153555 1.770468 1.764086 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910052 1.938523 0.000000 2 6 0 0.424857 1.645705 0.000000 3 6 0 0.000000 0.217052 0.000000 4 6 0 0.954838 -0.815995 -0.000000 5 6 0 0.576509 -2.159514 -0.000000 6 6 0 -0.771479 -2.510826 -0.000000 7 6 0 -1.737024 -1.500228 -0.000000 8 6 0 -1.357118 -0.162217 0.000000 9 1 0 -2.132670 0.596565 0.000000 10 1 0 -2.793454 -1.756248 -0.000000 11 1 0 -1.069068 -3.555903 -0.000000 12 1 0 1.342306 -2.930924 -0.000000 13 1 0 2.012443 -0.576045 -0.000000 14 6 0 -0.442920 2.670457 0.000000 15 1 0 -0.089802 3.697461 0.000000 16 1 0 -1.520124 2.542149 0.000000 17 1 0 2.091317 3.016687 0.000000 18 1 0 2.406384 1.514258 0.882043 19 1 0 2.406384 1.514258 -0.882043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5973680 1.2061598 0.9083868 ********************************************************************** 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") 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') 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Alpha occ. eigenvalues -- -10.19906 -10.19650 -10.18777 -10.18742 -10.18700 Alpha occ. eigenvalues -- -10.18632 -10.18616 -10.18124 -10.17555 -0.85448 Alpha occ. eigenvalues -- -0.80019 -0.74214 -0.72893 -0.68400 -0.61224 Alpha occ. eigenvalues -- -0.59625 -0.54250 -0.50869 -0.45656 -0.45366 Alpha occ. eigenvalues -- -0.44401 -0.41862 -0.41713 -0.40091 -0.37688 Alpha occ. eigenvalues -- -0.36604 -0.36246 -0.33815 -0.32876 -0.28405 Alpha occ. eigenvalues -- -0.24726 -0.21917 Alpha virt. eigenvalues -- -0.02710 0.00388 0.06023 0.08976 0.12077 Alpha virt. eigenvalues -- 0.12810 0.13564 0.15790 0.17197 0.17267 Alpha virt. eigenvalues -- 0.18756 0.18915 0.20354 0.23714 0.24344 Alpha virt. eigenvalues -- 0.28294 0.30584 0.32010 0.34613 0.36973 Alpha virt. eigenvalues -- 0.41113 0.46497 0.51415 0.53739 0.54123 Alpha virt. eigenvalues -- 0.55378 0.56566 0.57169 0.57645 0.59181 Alpha virt. eigenvalues -- 0.59792 0.60178 0.60976 0.61844 0.62693 Alpha virt. eigenvalues -- 0.62961 0.67606 0.68203 0.69632 0.73818 Alpha virt. eigenvalues -- 0.75356 0.76027 0.79589 0.82319 0.83977 Alpha virt. eigenvalues -- 0.84269 0.85783 0.88321 0.89545 0.91254 Alpha virt. eigenvalues -- 0.92246 0.94679 0.96110 0.98535 0.98893 Alpha virt. eigenvalues -- 1.01367 1.04395 1.06864 1.10587 1.15373 Alpha virt. eigenvalues -- 1.18005 1.19200 1.23407 1.25796 1.32814 Alpha virt. eigenvalues -- 1.32874 1.39817 1.43055 1.43684 1.46931 Alpha virt. eigenvalues -- 1.47377 1.49169 1.49561 1.51923 1.57280 Alpha virt. eigenvalues -- 1.67723 1.73607 1.79130 1.81861 1.83868 Alpha virt. eigenvalues -- 1.87395 1.90260 1.92367 1.98018 1.99492 Alpha virt. eigenvalues -- 2.01040 2.03023 2.06229 2.13372 2.14009 Alpha virt. eigenvalues -- 2.15438 2.18789 2.18874 2.22557 2.26937 Alpha virt. eigenvalues -- 2.28882 2.29209 2.31677 2.38516 2.40627 Alpha virt. eigenvalues -- 2.47663 2.50033 2.59156 2.59934 2.63645 Alpha virt. eigenvalues -- 2.66204 2.67038 2.75797 2.77717 2.81529 Alpha virt. eigenvalues -- 2.89246 2.97935 3.17127 3.42118 4.07924 Alpha virt. eigenvalues -- 4.10334 4.12003 4.15322 4.21855 4.29887 Alpha virt. eigenvalues -- 4.33529 4.48395 4.72755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230717 0.361365 -0.049197 -0.022753 0.000257 -0.000009 2 C 0.361365 4.664243 0.399960 -0.057691 0.006396 0.000378 3 C -0.049197 0.399960 4.671954 0.500208 -0.008265 -0.034594 4 C -0.022753 -0.057691 0.500208 5.089144 0.504220 -0.033573 5 C 0.000257 0.006396 -0.008265 0.504220 4.874015 0.550866 6 C -0.000009 0.000378 -0.034594 -0.033573 0.550866 4.857419 7 C -0.000164 0.006102 -0.011523 -0.045182 -0.025659 0.541948 8 C 0.008602 -0.045040 0.514791 -0.081883 -0.043820 -0.036109 9 H -0.000044 -0.014657 -0.036120 0.006847 0.000281 0.004904 10 H 0.000002 -0.000174 0.003156 0.000855 0.004652 -0.043317 11 H -0.000000 0.000009 0.000751 0.004646 -0.042834 0.358327 12 H 0.000002 -0.000156 0.003402 -0.039286 0.357435 -0.043328 13 H 0.009268 -0.017880 -0.038609 0.353823 -0.049285 0.005012 14 C -0.085179 0.618303 -0.022107 0.010996 -0.000281 0.000022 15 H -0.012811 -0.014571 0.004583 -0.000151 0.000002 0.000000 16 H 0.007320 -0.013822 -0.019256 -0.000446 0.000012 -0.000008 17 H 0.365621 -0.028104 0.003066 0.000426 -0.000002 0.000000 18 H 0.357745 -0.024735 -0.003298 0.002059 0.000044 -0.000002 19 H 0.357745 -0.024735 -0.003298 0.002059 0.000044 -0.000002 7 8 9 10 11 12 1 C -0.000164 0.008602 -0.000044 0.000002 -0.000000 0.000002 2 C 0.006102 -0.045040 -0.014657 -0.000174 0.000009 -0.000156 3 C -0.011523 0.514791 -0.036120 0.003156 0.000751 0.003402 4 C -0.045182 -0.081883 0.006847 0.000855 0.004646 -0.039286 5 C -0.025659 -0.043820 0.000281 0.004652 -0.042834 0.357435 6 C 0.541948 -0.036109 0.004904 -0.043317 0.358327 -0.043328 7 C 4.873133 0.521246 -0.048465 0.357183 -0.042997 0.004650 8 C 0.521246 5.043560 0.347816 -0.038943 0.004603 0.000842 9 H -0.048465 0.347816 0.606895 -0.005749 -0.000187 0.000017 10 H 0.357183 -0.038943 -0.005749 0.598911 -0.005377 -0.000193 11 H -0.042997 0.004603 -0.000187 -0.005377 0.600007 -0.005471 12 H 0.004650 0.000842 0.000017 -0.000193 -0.005471 0.599533 13 H 0.000316 0.006430 -0.000163 0.000017 -0.000186 -0.005799 14 C 0.000309 -0.027580 0.006223 0.000004 -0.000000 0.000002 15 H -0.000003 0.000198 -0.000090 -0.000000 -0.000000 -0.000000 16 H 0.000298 0.006878 0.004795 0.000006 -0.000000 0.000000 17 H 0.000002 -0.000102 -0.000010 -0.000000 -0.000000 -0.000000 18 H -0.000001 -0.000154 0.000003 0.000000 0.000000 -0.000001 19 H -0.000001 -0.000154 0.000003 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.009268 -0.085179 -0.012811 0.007320 0.365621 0.357745 2 C -0.017880 0.618303 -0.014571 -0.013822 -0.028104 -0.024735 3 C -0.038609 -0.022107 0.004583 -0.019256 0.003066 -0.003298 4 C 0.353823 0.010996 -0.000151 -0.000446 0.000426 0.002059 5 C -0.049285 -0.000281 0.000002 0.000012 -0.000002 0.000044 6 C 0.005012 0.000022 0.000000 -0.000008 0.000000 -0.000002 7 C 0.000316 0.000309 -0.000003 0.000298 0.000002 -0.000001 8 C 0.006430 -0.027580 0.000198 0.006878 -0.000102 -0.000154 9 H -0.000163 0.006223 -0.000090 0.004795 -0.000010 0.000003 10 H 0.000017 0.000004 -0.000000 0.000006 -0.000000 0.000000 11 H -0.000186 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.005799 0.000002 -0.000000 0.000000 -0.000000 -0.000001 13 H 0.605534 0.000185 -0.000012 -0.000009 -0.000055 0.001773 14 C 0.000185 5.216309 0.353596 0.344916 -0.004550 0.000233 15 H -0.000012 0.353596 0.568353 -0.043973 0.007208 0.000314 16 H -0.000009 0.344916 -0.043973 0.573011 0.000113 -0.000202 17 H -0.000055 -0.004550 0.007208 0.000113 0.557659 -0.027617 18 H 0.001773 0.000233 0.000314 -0.000202 -0.027617 0.572788 19 H 0.001773 0.000233 0.000314 -0.000202 -0.027617 -0.039170 19 1 C 0.357745 2 C -0.024735 3 C -0.003298 4 C 0.002059 5 C 0.000044 6 C -0.000002 7 C -0.000001 8 C -0.000154 9 H 0.000003 10 H 0.000000 11 H 0.000000 12 H -0.000001 13 H 0.001773 14 C 0.000233 15 H 0.000314 16 H -0.000202 17 H -0.027617 18 H -0.039170 19 H 0.572788 Mulliken charges: 1 1 C -0.528487 2 C 0.184812 3 C 0.124396 4 C -0.194319 5 C -0.128076 6 C -0.127932 7 C -0.131192 8 C -0.181180 9 H 0.127701 10 H 0.128968 11 H 0.128707 12 H 0.128353 13 H 0.127867 14 C -0.411634 15 H 0.137042 16 H 0.140569 17 H 0.153963 18 H 0.160220 19 H 0.160220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054083 2 C 0.184812 3 C 0.124396 4 C -0.066452 5 C 0.000277 6 C 0.000775 7 C -0.002224 8 C -0.053479 14 C -0.134022 Electronic spatial extent (au): = 1285.6581 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2302 Y= -0.1175 Z= -0.0000 Tot= 0.2585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4612 YY= -49.1566 ZZ= -57.7501 XY= 0.4943 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3281 YY= 2.6327 ZZ= -5.9608 XY= 0.4943 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3129 YYY= -6.0891 ZZZ= -0.0000 XYY= 0.0079 XXY= -1.8202 XXZ= -0.0000 XZZ= 2.5733 YZZ= 1.1330 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.0814 YYYY= -1072.0037 ZZZZ= -66.5533 XXXY= -115.5242 XXXZ= -0.0000 YYYX= -105.1654 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -267.3447 XXZZ= -106.3420 YYZZ= -223.3631 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -39.6379 N-N= 3.990440879064D+02 E-N=-1.605196185988D+03 KE= 3.454892032898D+02 Symmetry A' KE= 3.350441073485D+02 Symmetry A" KE= 1.044509594127D+01 B after Tr= 0.020825 -0.000000 -0.014856 Rot= 0.999999 0.000000 0.001682 0.000000 Ang= 0.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,1,D12,0 H,14,B15,2,A14,1,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.51378495 B2=1.49048774 B3=1.40673433 B4=1.39577076 B5=1.39301538 B6=1.39770684 B7=1.40911848 B8=1.08500264 B9=1.08700961 B10=1.08662091 B11=1.08697602 B12=1.08448416 B13=1.34281522 B14=1.08601619 B15=1.08481868 B16=1.09329433 B17=1.09742725 B18=1.09742725 A1=117.71488969 A2=120.69143656 A3=121.52606004 A4=120.33439788 A5=119.08657278 A6=117.13310033 A7=120.01234769 A8=119.4736592 A9=120.50190292 A10=120.18338182 A11=118.50990488 A12=119.10520298 A13=120.76684987 A14=123.46588869 A15=110.6968313 A16=111.65057356 A17=111.65057356 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=0. D13=180. D14=180. D15=-59.85347491 D16=59.85347491 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H10 alpha-methylsty rene\\0,1\C,0.0672158969,0.,0.0670064374\C,0.0137228665,0.,1.579845939 2\C,1.3078917806,0.,2.3192244176\C,2.5314210591,0.,1.6250503879\C,3.75 33056885,0.,2.2997162114\C,3.7880457566,0.,3.6922983412\C,2.583934057, 0.,4.402016185\C,1.3677712316,0.,3.727070059\H,0.4521587775,0.,4.30920 79805\H,2.5923623831,0.,5.4889931175\H,4.7377550522,0.,4.2203108881\H, 4.6789890005,0.,1.7299555\H,2.5389061854,0.,0.5405920553\C,-1.18188077 76,0.,2.1911434559\H,-2.1013342075,0.,1.6131845052\H,-1.3025368673,0., 3.2692314242\H,-0.9412282084,0.,-0.3552884541\H,0.5934635783,0.8820431 587,-0.3195292256\H,0.5934635783,-0.8820431587,-0.3195292256\\Version= ES64L-G16RevC.01\State=1-A'\HF=-348.9637995\RMSD=6.554e-09\RMSF=3.451e -05\Dipole=0.0656468,0.,-0.0776572\Quadrupole=1.821053,-4.4316824,2.61 06294,0.,0.2145571,0.\PG=CS [SG(C9H8),X(H2)]\\@ The archive entry for this job was punched. THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 9 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 07:50:50 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-13362/535877/Gau-22493.chk" ------------------------- C9H10 alpha-methylstyrene ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0672158969,0.,0.0670064374 C,0,0.0137228665,0.,1.5798459392 C,0,1.3078917806,0.,2.3192244176 C,0,2.5314210591,0.,1.6250503879 C,0,3.7533056885,0.,2.2997162114 C,0,3.7880457566,0.,3.6922983412 C,0,2.583934057,0.,4.402016185 C,0,1.3677712316,0.,3.727070059 H,0,0.4521587775,0.,4.3092079805 H,0,2.5923623831,0.,5.4889931175 H,0,4.7377550522,0.,4.2203108881 H,0,4.6789890005,0.,1.7299555 H,0,2.5389061854,0.,0.5405920553 C,0,-1.1818807776,0.,2.1911434559 H,0,-2.1013342075,0.,1.6131845052 H,0,-1.3025368673,0.,3.2692314242 H,0,-0.9412282084,0.,-0.3552884541 H,0,0.5934635783,0.8820431587,-0.3195292256 H,0,0.5934635783,-0.8820431587,-0.3195292256 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0933 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3428 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4067 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4091 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3977 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.087 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.6968 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 111.6506 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.6506 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.8342 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.8342 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 106.977 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7149 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 119.1052 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 123.1799 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.6914 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.1755 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.1331 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.5261 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.964 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 118.5099 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3344 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.4822 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1834 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.0866 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.5019 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.4115 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.455 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 120.0713 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.4737 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.4649 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.0123 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.5228 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 120.7668 calculate D2E/DX2 analytically ! ! A29 A(2,14,16) 123.4659 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.7673 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -59.8535 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,14) 120.1465 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) 59.8535 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) -120.1465 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,16) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,16) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067216 -0.000000 0.067006 2 6 0 0.013723 -0.000000 1.579846 3 6 0 1.307892 -0.000000 2.319224 4 6 0 2.531421 0.000000 1.625050 5 6 0 3.753306 0.000000 2.299716 6 6 0 3.788046 0.000000 3.692298 7 6 0 2.583934 0.000000 4.402016 8 6 0 1.367771 -0.000000 3.727070 9 1 0 0.452159 -0.000000 4.309208 10 1 0 2.592362 0.000000 5.488993 11 1 0 4.737755 0.000000 4.220311 12 1 0 4.678989 0.000000 1.729955 13 1 0 2.538906 0.000000 0.540592 14 6 0 -1.181881 -0.000000 2.191143 15 1 0 -2.101334 -0.000000 1.613185 16 1 0 -1.302537 -0.000000 3.269231 17 1 0 -0.941228 -0.000000 -0.355288 18 1 0 0.593464 0.882043 -0.319529 19 1 0 0.593464 -0.882043 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513785 0.000000 3 C 2.571335 1.490488 0.000000 4 C 2.915443 2.518104 1.406734 0.000000 5 C 4.309553 3.808240 2.445492 1.395771 0.000000 6 C 5.194932 4.325271 2.834871 2.419219 1.393015 7 C 5.012602 3.817150 2.442602 2.777462 2.405638 8 C 3.884264 2.538507 1.409118 2.402617 2.779948 9 H 4.259631 2.764352 2.166175 3.395296 3.864664 10 H 5.981162 4.683035 3.420131 3.864423 3.394006 11 H 6.250110 5.411888 3.921491 3.406360 2.158199 12 H 4.902433 4.667680 3.422212 2.150129 1.086976 13 H 2.516652 2.730677 2.163083 1.084484 2.137588 14 C 2.464184 1.342815 2.493065 3.756204 4.936381 15 H 2.663321 2.115320 3.481568 4.632770 5.894755 16 H 3.482882 2.141626 2.777922 4.171638 5.147961 17 H 1.093294 2.157933 3.494504 3.997629 5.393301 18 H 1.097427 2.172953 2.872530 2.883586 4.197982 19 H 1.097427 2.172953 2.872530 2.883586 4.197982 6 7 8 9 10 6 C 0.000000 7 C 1.397707 0.000000 8 C 2.420524 1.390901 0.000000 9 H 3.392450 2.133795 1.085003 0.000000 10 H 2.158187 1.087010 2.145693 2.443842 0.000000 11 H 1.086621 2.161472 3.405889 4.286518 2.492441 12 H 2.155126 3.395462 3.866863 4.951630 4.299346 13 H 3.390222 3.861687 3.394878 4.307781 4.948690 14 C 5.191689 4.366843 2.976541 2.675123 5.012058 15 H 6.245599 5.452460 4.062414 3.713337 6.087091 16 H 5.108132 4.048192 2.709273 2.039732 4.483033 17 H 6.224869 5.921040 4.690110 4.868167 6.829487 18 H 5.203664 5.199323 4.213374 4.714146 6.205846 19 H 5.203664 5.199323 4.213374 4.714146 6.205846 11 12 13 14 15 11 H 0.000000 12 H 2.491049 0.000000 13 H 4.286638 2.448375 0.000000 14 C 6.257764 5.878987 4.070452 0.000000 15 H 7.319170 6.781329 4.762592 1.086016 0.000000 16 H 6.114710 6.176409 4.711917 1.084819 1.838632 17 H 7.292939 5.994588 3.593597 2.557778 2.284892 18 H 6.209936 4.655095 2.302728 3.198957 3.431518 19 H 6.209936 4.655095 2.302728 3.198957 3.431518 16 17 18 19 16 H 0.000000 17 H 3.642484 0.000000 18 H 4.153555 1.770468 0.000000 19 H 4.153555 1.770468 1.764086 0.000000 Stoichiometry C9H10 Framework group CS[SG(C9H8),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910052 1.938523 -0.000000 2 6 0 0.424857 1.645705 -0.000000 3 6 0 0.000000 0.217052 -0.000000 4 6 0 0.954838 -0.815995 0.000000 5 6 0 0.576509 -2.159514 0.000000 6 6 0 -0.771479 -2.510826 0.000000 7 6 0 -1.737024 -1.500228 0.000000 8 6 0 -1.357118 -0.162217 0.000000 9 1 0 -2.132670 0.596565 0.000000 10 1 0 -2.793454 -1.756248 0.000000 11 1 0 -1.069068 -3.555903 0.000000 12 1 0 1.342306 -2.930924 0.000000 13 1 0 2.012443 -0.576045 -0.000000 14 6 0 -0.442920 2.670457 -0.000000 15 1 0 -0.089802 3.697461 -0.000000 16 1 0 -1.520124 2.542149 -0.000000 17 1 0 2.091317 3.016687 -0.000000 18 1 0 2.406384 1.514258 0.882043 19 1 0 2.406384 1.514258 -0.882043 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5973680 1.2061598 0.9083868 Standard basis: 6-31G(d) (6D, 7F) There are 117 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 117 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 155 basis functions, 292 primitive gaussians, 155 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 399.0440879064 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 155 RedAO= T EigKep= 4.52D-04 NBF= 117 38 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 117 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/535877/Gau-22493.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=112223266. 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) = -348.963799450 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 155 NOA= 32 NOB= 32 NVA= 123 NVB= 123 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=112231171. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 6.91D-15 1.75D-09 XBig12= 1.85D+02 1.03D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.91D-15 1.75D-09 XBig12= 2.09D+01 9.37D-01. 57 vectors produced by pass 2 Test12= 6.91D-15 1.75D-09 XBig12= 1.90D-01 6.48D-02. 57 vectors produced by pass 3 Test12= 6.91D-15 1.75D-09 XBig12= 4.87D-04 3.54D-03. 57 vectors produced by pass 4 Test12= 6.91D-15 1.75D-09 XBig12= 3.32D-07 6.11D-05. 32 vectors produced by pass 5 Test12= 6.91D-15 1.75D-09 XBig12= 1.99D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 6.91D-15 1.75D-09 XBig12= 1.52D-13 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 320 with 57 vectors. Isotropic polarizability for W= 0.000000 91.12 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19906 -10.19650 -10.18777 -10.18742 -10.18699 Alpha occ. eigenvalues -- -10.18632 -10.18616 -10.18124 -10.17555 -0.85448 Alpha occ. eigenvalues -- -0.80019 -0.74214 -0.72893 -0.68400 -0.61224 Alpha occ. eigenvalues -- -0.59625 -0.54250 -0.50869 -0.45656 -0.45366 Alpha occ. eigenvalues -- -0.44401 -0.41862 -0.41713 -0.40091 -0.37688 Alpha occ. eigenvalues -- -0.36604 -0.36246 -0.33815 -0.32876 -0.28405 Alpha occ. eigenvalues -- -0.24726 -0.21917 Alpha virt. eigenvalues -- -0.02710 0.00388 0.06023 0.08976 0.12077 Alpha virt. eigenvalues -- 0.12810 0.13564 0.15790 0.17197 0.17267 Alpha virt. eigenvalues -- 0.18756 0.18915 0.20354 0.23714 0.24344 Alpha virt. eigenvalues -- 0.28294 0.30584 0.32010 0.34613 0.36973 Alpha virt. eigenvalues -- 0.41113 0.46497 0.51415 0.53739 0.54123 Alpha virt. eigenvalues -- 0.55378 0.56566 0.57169 0.57645 0.59181 Alpha virt. eigenvalues -- 0.59792 0.60178 0.60976 0.61844 0.62693 Alpha virt. eigenvalues -- 0.62961 0.67606 0.68203 0.69632 0.73818 Alpha virt. eigenvalues -- 0.75356 0.76027 0.79589 0.82319 0.83977 Alpha virt. eigenvalues -- 0.84269 0.85783 0.88321 0.89545 0.91254 Alpha virt. eigenvalues -- 0.92246 0.94679 0.96110 0.98535 0.98893 Alpha virt. eigenvalues -- 1.01367 1.04395 1.06864 1.10587 1.15373 Alpha virt. eigenvalues -- 1.18005 1.19200 1.23407 1.25796 1.32814 Alpha virt. eigenvalues -- 1.32874 1.39817 1.43055 1.43684 1.46931 Alpha virt. eigenvalues -- 1.47377 1.49169 1.49561 1.51923 1.57280 Alpha virt. eigenvalues -- 1.67723 1.73607 1.79130 1.81861 1.83868 Alpha virt. eigenvalues -- 1.87395 1.90260 1.92367 1.98018 1.99492 Alpha virt. eigenvalues -- 2.01040 2.03023 2.06229 2.13372 2.14009 Alpha virt. eigenvalues -- 2.15438 2.18789 2.18874 2.22557 2.26937 Alpha virt. eigenvalues -- 2.28882 2.29209 2.31677 2.38516 2.40627 Alpha virt. eigenvalues -- 2.47663 2.50033 2.59156 2.59934 2.63645 Alpha virt. eigenvalues -- 2.66204 2.67038 2.75797 2.77717 2.81529 Alpha virt. eigenvalues -- 2.89246 2.97935 3.17127 3.42118 4.07924 Alpha virt. eigenvalues -- 4.10334 4.12003 4.15322 4.21855 4.29887 Alpha virt. eigenvalues -- 4.33529 4.48395 4.72755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230717 0.361365 -0.049197 -0.022753 0.000257 -0.000009 2 C 0.361365 4.664242 0.399960 -0.057691 0.006396 0.000378 3 C -0.049197 0.399960 4.671954 0.500208 -0.008265 -0.034594 4 C -0.022753 -0.057691 0.500208 5.089143 0.504220 -0.033572 5 C 0.000257 0.006396 -0.008265 0.504220 4.874015 0.550866 6 C -0.000009 0.000378 -0.034594 -0.033572 0.550866 4.857418 7 C -0.000164 0.006102 -0.011523 -0.045182 -0.025659 0.541948 8 C 0.008602 -0.045040 0.514790 -0.081883 -0.043820 -0.036109 9 H -0.000044 -0.014657 -0.036120 0.006847 0.000281 0.004904 10 H 0.000002 -0.000174 0.003156 0.000855 0.004652 -0.043317 11 H -0.000000 0.000009 0.000751 0.004646 -0.042834 0.358327 12 H 0.000002 -0.000156 0.003402 -0.039286 0.357435 -0.043328 13 H 0.009268 -0.017880 -0.038609 0.353823 -0.049285 0.005012 14 C -0.085179 0.618303 -0.022107 0.010996 -0.000281 0.000022 15 H -0.012811 -0.014571 0.004583 -0.000151 0.000002 0.000000 16 H 0.007320 -0.013822 -0.019256 -0.000446 0.000012 -0.000008 17 H 0.365621 -0.028104 0.003066 0.000426 -0.000002 0.000000 18 H 0.357745 -0.024735 -0.003298 0.002059 0.000044 -0.000002 19 H 0.357745 -0.024735 -0.003298 0.002059 0.000044 -0.000002 7 8 9 10 11 12 1 C -0.000164 0.008602 -0.000044 0.000002 -0.000000 0.000002 2 C 0.006102 -0.045040 -0.014657 -0.000174 0.000009 -0.000156 3 C -0.011523 0.514790 -0.036120 0.003156 0.000751 0.003402 4 C -0.045182 -0.081883 0.006847 0.000855 0.004646 -0.039286 5 C -0.025659 -0.043820 0.000281 0.004652 -0.042834 0.357435 6 C 0.541948 -0.036109 0.004904 -0.043317 0.358327 -0.043328 7 C 4.873133 0.521246 -0.048465 0.357183 -0.042997 0.004650 8 C 0.521246 5.043561 0.347816 -0.038943 0.004603 0.000842 9 H -0.048465 0.347816 0.606895 -0.005749 -0.000187 0.000017 10 H 0.357183 -0.038943 -0.005749 0.598911 -0.005377 -0.000193 11 H -0.042997 0.004603 -0.000187 -0.005377 0.600007 -0.005471 12 H 0.004650 0.000842 0.000017 -0.000193 -0.005471 0.599533 13 H 0.000316 0.006430 -0.000163 0.000017 -0.000186 -0.005799 14 C 0.000309 -0.027580 0.006223 0.000004 -0.000000 0.000002 15 H -0.000003 0.000198 -0.000090 -0.000000 -0.000000 -0.000000 16 H 0.000298 0.006878 0.004795 0.000006 -0.000000 0.000000 17 H 0.000002 -0.000102 -0.000010 -0.000000 -0.000000 -0.000000 18 H -0.000001 -0.000154 0.000003 0.000000 0.000000 -0.000001 19 H -0.000001 -0.000154 0.000003 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.009268 -0.085179 -0.012811 0.007320 0.365621 0.357745 2 C -0.017880 0.618303 -0.014571 -0.013822 -0.028104 -0.024735 3 C -0.038609 -0.022107 0.004583 -0.019256 0.003066 -0.003298 4 C 0.353823 0.010996 -0.000151 -0.000446 0.000426 0.002059 5 C -0.049285 -0.000281 0.000002 0.000012 -0.000002 0.000044 6 C 0.005012 0.000022 0.000000 -0.000008 0.000000 -0.000002 7 C 0.000316 0.000309 -0.000003 0.000298 0.000002 -0.000001 8 C 0.006430 -0.027580 0.000198 0.006878 -0.000102 -0.000154 9 H -0.000163 0.006223 -0.000090 0.004795 -0.000010 0.000003 10 H 0.000017 0.000004 -0.000000 0.000006 -0.000000 0.000000 11 H -0.000186 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 12 H -0.005799 0.000002 -0.000000 0.000000 -0.000000 -0.000001 13 H 0.605534 0.000185 -0.000012 -0.000009 -0.000055 0.001773 14 C 0.000185 5.216309 0.353596 0.344916 -0.004550 0.000233 15 H -0.000012 0.353596 0.568353 -0.043973 0.007208 0.000314 16 H -0.000009 0.344916 -0.043973 0.573011 0.000113 -0.000202 17 H -0.000055 -0.004550 0.007208 0.000113 0.557659 -0.027617 18 H 0.001773 0.000233 0.000314 -0.000202 -0.027617 0.572788 19 H 0.001773 0.000233 0.000314 -0.000202 -0.027617 -0.039170 19 1 C 0.357745 2 C -0.024735 3 C -0.003298 4 C 0.002059 5 C 0.000044 6 C -0.000002 7 C -0.000001 8 C -0.000154 9 H 0.000003 10 H 0.000000 11 H 0.000000 12 H -0.000001 13 H 0.001773 14 C 0.000233 15 H 0.000314 16 H -0.000202 17 H -0.027617 18 H -0.039170 19 H 0.572788 Mulliken charges: 1 1 C -0.528487 2 C 0.184812 3 C 0.124396 4 C -0.194318 5 C -0.128076 6 C -0.127932 7 C -0.131192 8 C -0.181181 9 H 0.127701 10 H 0.128968 11 H 0.128707 12 H 0.128353 13 H 0.127867 14 C -0.411634 15 H 0.137042 16 H 0.140569 17 H 0.153963 18 H 0.160220 19 H 0.160220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054083 2 C 0.184812 3 C 0.124396 4 C -0.066451 5 C 0.000277 6 C 0.000775 7 C -0.002224 8 C -0.053480 14 C -0.134022 APT charges: 1 1 C 0.039767 2 C 0.174465 3 C 0.046792 4 C -0.066190 5 C 0.006127 6 C -0.045668 7 C 0.000572 8 C -0.068279 9 H 0.028037 10 H 0.010140 11 H 0.014522 12 H 0.009389 13 H 0.032363 14 C -0.190961 15 H 0.017613 16 H 0.033606 17 H -0.011020 18 H -0.015638 19 H -0.015638 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002529 2 C 0.174465 3 C 0.046792 4 C -0.033827 5 C 0.015516 6 C -0.031146 7 C 0.010712 8 C -0.040242 14 C -0.139742 Electronic spatial extent (au): = 1285.6581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2302 Y= -0.1175 Z= 0.0000 Tot= 0.2585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4612 YY= -49.1566 ZZ= -57.7501 XY= 0.4943 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3281 YY= 2.6327 ZZ= -5.9608 XY= 0.4943 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3129 YYY= -6.0891 ZZZ= 0.0000 XYY= 0.0079 XXY= -1.8202 XXZ= -0.0000 XZZ= 2.5733 YZZ= 1.1330 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.0814 YYYY= -1072.0038 ZZZZ= -66.5533 XXXY= -115.5242 XXXZ= 0.0000 YYYX= -105.1654 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -267.3447 XXZZ= -106.3420 YYZZ= -223.3631 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -39.6379 N-N= 3.990440879064D+02 E-N=-1.605196184445D+03 KE= 3.454892028590D+02 Symmetry A' KE= 3.350441070295D+02 Symmetry A" KE= 1.044509582946D+01 Exact polarizability: 100.880 1.180 135.452 0.000 -0.000 37.041 Approx polarizability: 166.238 -12.264 212.413 0.000 0.000 55.680 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -52.0402 -2.3845 -0.0004 0.0007 0.0009 2.5477 Low frequencies --- 5.6294 154.8620 249.1407 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6986025 1.4946196 6.2684114 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 -- -52.0324 154.8620 249.1407 Red. masses -- 2.9886 3.4527 3.2780 Frc consts -- 0.0048 0.0488 0.1199 IR Inten -- 0.0323 0.7476 0.2037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.23 -0.00 -0.00 0.12 -0.01 0.25 0.00 2 6 0.00 0.00 0.01 -0.00 0.00 -0.05 0.05 -0.02 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.22 0.15 -0.05 -0.00 4 6 -0.00 0.00 0.12 -0.00 0.00 -0.21 0.07 -0.13 -0.00 5 6 0.00 0.00 0.13 0.00 0.00 0.04 -0.08 -0.10 -0.00 6 6 0.00 0.00 0.01 0.00 -0.00 0.23 -0.12 0.02 0.00 7 6 -0.00 -0.00 -0.13 0.00 -0.00 0.05 -0.02 0.10 0.00 8 6 -0.00 -0.00 -0.14 -0.00 -0.00 -0.19 0.12 0.05 -0.00 9 1 -0.00 -0.00 -0.30 -0.00 -0.00 -0.28 0.19 0.11 -0.00 10 1 0.00 -0.00 -0.25 0.00 -0.00 0.14 -0.05 0.22 0.00 11 1 0.00 0.00 0.01 0.00 -0.00 0.48 -0.21 0.04 0.00 12 1 0.00 0.00 0.23 0.00 0.00 0.11 -0.16 -0.18 -0.00 13 1 -0.00 0.00 0.23 -0.00 0.00 -0.30 0.10 -0.21 -0.00 14 6 0.00 -0.00 0.24 0.00 0.00 0.13 -0.12 -0.15 0.00 15 1 -0.00 0.00 0.22 0.00 0.00 0.35 -0.27 -0.10 0.00 16 1 0.00 -0.00 0.48 0.00 0.00 0.09 -0.09 -0.29 0.00 17 1 0.00 -0.00 -0.32 0.00 -0.00 0.36 -0.21 0.28 -0.00 18 1 0.13 0.06 -0.27 -0.08 -0.18 0.08 0.07 0.33 -0.00 19 1 -0.13 -0.06 -0.27 0.08 0.18 0.08 0.07 0.33 0.00 4 5 6 A" A' A" Frequencies -- 253.4567 384.8167 408.4895 Red. masses -- 1.0452 3.4961 2.9402 Frc consts -- 0.0396 0.3050 0.2891 IR Inten -- 0.5790 0.0100 0.7561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.05 0.25 -0.00 -0.00 -0.00 0.01 2 6 0.00 -0.00 0.02 0.05 0.06 -0.00 -0.00 -0.00 -0.11 3 6 0.00 -0.00 0.02 -0.06 0.00 -0.00 0.00 -0.00 -0.09 4 6 0.00 -0.00 0.02 -0.10 -0.05 -0.00 0.00 0.00 -0.14 5 6 -0.00 -0.00 0.02 -0.05 -0.08 0.00 0.00 0.00 0.23 6 6 -0.00 0.00 -0.01 -0.03 -0.16 -0.00 0.00 0.00 -0.08 7 6 -0.00 0.00 -0.02 -0.02 -0.16 -0.00 0.00 0.00 -0.15 8 6 0.00 0.00 0.01 -0.06 -0.11 0.00 -0.00 0.00 0.22 9 1 0.00 0.00 0.01 -0.11 -0.15 0.00 0.00 0.00 0.56 10 1 -0.00 0.00 -0.04 -0.03 -0.16 -0.00 0.00 0.00 -0.27 11 1 -0.00 0.00 -0.02 0.00 -0.17 -0.00 0.00 0.00 -0.14 12 1 -0.00 -0.00 0.03 0.00 -0.03 0.00 0.00 0.00 0.51 13 1 0.00 -0.00 0.01 -0.09 -0.04 -0.00 0.00 0.00 -0.29 14 6 -0.00 -0.00 -0.03 0.18 0.17 0.00 -0.00 -0.00 0.04 15 1 -0.00 -0.00 -0.03 0.34 0.12 0.00 -0.00 -0.00 0.21 16 1 -0.00 -0.00 -0.09 0.16 0.32 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.53 -0.16 0.29 0.00 0.00 -0.00 0.04 18 1 0.14 -0.47 -0.33 0.15 0.36 0.00 -0.10 -0.01 0.06 19 1 -0.14 0.47 -0.33 0.15 0.36 -0.00 0.10 0.01 0.06 7 8 9 A" A' A' Frequencies -- 420.7087 456.9406 541.2591 Red. masses -- 3.1505 3.4002 2.9767 Frc consts -- 0.3285 0.4183 0.5138 IR Inten -- 1.9057 2.1581 3.9621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.19 -0.07 0.00 0.16 -0.04 0.00 2 6 -0.00 0.00 0.24 -0.16 0.09 -0.00 0.06 0.22 0.00 3 6 0.00 0.00 0.17 0.12 -0.02 -0.00 0.04 0.13 -0.00 4 6 -0.00 -0.00 -0.19 0.10 -0.12 -0.00 -0.08 0.01 -0.00 5 6 -0.00 -0.00 -0.01 -0.01 -0.11 0.00 -0.09 -0.02 0.00 6 6 -0.00 -0.00 0.17 -0.04 -0.04 -0.00 -0.05 -0.15 -0.00 7 6 0.00 -0.00 -0.19 0.05 0.03 0.00 0.05 -0.07 0.00 8 6 0.00 -0.00 0.00 0.16 -0.01 0.00 0.08 -0.04 -0.00 9 1 0.00 -0.00 -0.02 0.22 0.06 0.00 -0.02 -0.14 0.00 10 1 -0.00 0.00 -0.42 0.03 0.13 0.00 0.03 0.04 0.00 11 1 -0.00 -0.00 0.36 -0.12 -0.02 -0.00 -0.04 -0.15 -0.00 12 1 -0.00 -0.00 -0.02 -0.06 -0.16 0.00 -0.01 0.05 0.00 13 1 0.00 -0.00 -0.43 0.13 -0.23 0.00 -0.05 -0.12 0.00 14 6 0.00 0.00 -0.07 -0.02 0.25 0.00 -0.16 0.05 -0.00 15 1 0.00 0.00 -0.26 0.26 0.16 0.00 -0.52 0.17 0.00 16 1 -0.00 0.00 -0.17 -0.06 0.53 -0.00 -0.12 -0.33 -0.00 17 1 0.00 0.00 -0.25 0.02 -0.10 -0.00 0.48 -0.09 -0.00 18 1 0.23 0.13 -0.09 -0.27 -0.17 -0.00 0.02 -0.21 -0.01 19 1 -0.23 -0.13 -0.09 -0.27 -0.17 0.00 0.02 -0.21 0.01 10 11 12 A" A' A" Frequencies -- 555.6066 635.6914 678.0067 Red. masses -- 2.0149 6.3755 1.7528 Frc consts -- 0.3665 1.5179 0.4747 IR Inten -- 0.5905 0.0166 0.4961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 -0.00 0.21 -0.00 -0.00 0.00 0.00 0.00 -0.06 3 6 -0.00 -0.00 -0.16 0.13 -0.04 -0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.02 0.27 0.17 -0.00 0.00 0.00 0.12 5 6 0.00 0.00 0.06 -0.16 0.31 -0.00 -0.00 0.00 -0.13 6 6 0.00 0.00 -0.10 -0.13 0.05 -0.00 -0.00 -0.00 0.12 7 6 -0.00 0.00 0.08 -0.31 -0.18 0.00 -0.00 -0.00 -0.12 8 6 -0.00 0.00 -0.05 0.13 -0.28 -0.00 0.00 -0.00 0.07 9 1 -0.00 0.00 0.21 0.26 -0.15 -0.00 -0.00 -0.00 0.26 10 1 -0.00 -0.00 0.33 -0.34 -0.03 -0.00 -0.00 0.00 -0.11 11 1 0.00 0.00 -0.06 0.29 -0.07 -0.00 0.00 -0.00 0.28 12 1 0.00 -0.00 0.28 -0.28 0.19 0.00 -0.00 0.00 -0.18 13 1 0.00 0.00 0.20 0.31 -0.00 0.00 0.00 0.00 0.21 14 6 0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 -0.00 0.02 15 1 0.00 -0.00 0.21 0.04 -0.00 -0.00 -0.00 -0.00 0.63 16 1 0.00 0.00 -0.53 0.01 0.02 -0.00 -0.00 -0.00 -0.53 17 1 -0.00 0.00 -0.24 0.03 -0.01 0.00 0.00 0.00 -0.08 18 1 0.31 0.11 -0.13 0.01 -0.01 0.00 0.06 0.02 -0.03 19 1 -0.31 -0.11 -0.13 0.01 -0.01 -0.00 -0.06 -0.02 -0.03 13 14 15 A" A' A" Frequencies -- 721.6087 748.8473 799.3660 Red. masses -- 1.1612 4.7882 1.9567 Frc consts -- 0.3563 1.5820 0.7367 IR Inten -- 37.2374 0.6188 21.1717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.18 -0.04 0.00 -0.00 0.00 -0.01 2 6 -0.00 -0.00 0.02 0.02 -0.13 0.00 -0.00 -0.00 -0.09 3 6 0.00 0.00 -0.05 0.04 0.14 -0.00 0.00 0.00 0.23 4 6 -0.00 0.00 0.00 -0.16 0.14 -0.00 -0.00 -0.00 -0.06 5 6 -0.00 0.00 -0.08 -0.18 0.16 0.00 -0.00 0.00 0.01 6 6 -0.00 -0.00 0.00 -0.06 -0.20 0.00 -0.00 -0.00 -0.12 7 6 0.00 0.00 -0.07 0.22 0.03 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.01 0.20 0.02 0.00 0.00 0.00 -0.10 9 1 0.00 -0.00 0.36 0.10 -0.10 -0.00 0.00 -0.00 0.04 10 1 0.00 0.00 0.30 0.16 0.32 -0.00 0.00 0.00 0.47 11 1 -0.00 -0.00 0.46 -0.04 -0.20 -0.00 0.00 -0.00 0.48 12 1 0.00 0.00 0.32 0.03 0.38 -0.00 0.00 0.00 0.39 13 1 -0.00 -0.00 0.39 -0.13 -0.01 0.00 -0.00 -0.00 -0.12 14 6 -0.00 -0.00 0.00 0.11 -0.13 -0.00 0.00 -0.00 0.00 15 1 0.00 -0.00 -0.42 0.27 -0.19 0.00 0.00 -0.00 0.47 16 1 -0.00 0.00 0.33 0.10 -0.02 -0.00 0.00 -0.00 -0.25 17 1 -0.00 -0.00 0.07 -0.40 -0.01 0.00 0.00 0.00 -0.01 18 1 -0.05 -0.02 0.02 -0.11 0.06 0.00 -0.05 -0.01 0.01 19 1 0.05 0.02 0.02 -0.11 0.06 -0.00 0.05 0.01 0.01 16 17 18 A" A" A" Frequencies -- 850.5115 912.6909 925.4825 Red. masses -- 1.2596 1.3848 1.4208 Frc consts -- 0.5369 0.6797 0.7170 IR Inten -- 0.7206 35.3334 7.3261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 2 6 -0.00 -0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.08 4 6 -0.00 0.00 0.08 0.00 -0.00 0.02 0.00 -0.00 0.10 5 6 -0.00 0.00 0.07 0.00 -0.00 0.01 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.10 7 6 0.00 0.00 -0.06 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 8 6 0.00 -0.00 -0.09 -0.00 -0.00 0.02 -0.00 0.00 0.10 9 1 -0.00 -0.00 0.55 -0.00 -0.00 -0.06 -0.00 0.00 -0.51 10 1 0.00 0.00 0.42 -0.00 -0.00 0.10 -0.00 -0.00 0.06 11 1 0.00 -0.00 -0.08 0.00 0.00 0.07 0.00 -0.00 0.60 12 1 -0.00 0.00 -0.49 -0.00 -0.00 -0.08 0.00 -0.00 -0.04 13 1 -0.00 -0.00 -0.48 0.00 -0.00 -0.08 0.00 -0.00 -0.55 14 6 -0.00 -0.00 0.01 0.00 -0.00 -0.17 0.00 -0.00 0.03 15 1 0.00 -0.00 -0.14 -0.00 0.00 0.62 -0.00 0.00 -0.18 16 1 -0.00 0.00 0.02 0.00 -0.00 0.73 0.00 -0.00 -0.09 17 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.03 18 1 -0.02 -0.00 0.01 0.07 0.01 -0.02 0.04 0.01 -0.01 19 1 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.04 -0.01 -0.01 19 20 21 A' A" A" Frequencies -- 945.4749 963.1447 992.9240 Red. masses -- 2.1683 1.3510 1.2513 Frc consts -- 1.1420 0.7384 0.7268 IR Inten -- 0.1447 0.0362 0.1787 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 2 6 -0.14 -0.08 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.02 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 4 6 -0.02 0.02 0.00 -0.00 0.00 -0.09 -0.00 -0.00 0.04 5 6 -0.03 0.04 -0.00 -0.00 0.00 0.09 -0.00 0.00 -0.08 6 6 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.08 7 6 0.06 0.03 0.00 0.00 0.00 -0.10 0.00 0.00 -0.07 8 6 0.04 0.00 -0.00 0.00 -0.00 0.08 -0.00 -0.00 0.03 9 1 0.09 0.05 0.00 0.00 0.00 -0.44 0.00 0.00 -0.25 10 1 0.05 0.09 -0.00 0.00 0.00 0.57 0.00 -0.00 0.48 11 1 -0.02 -0.02 0.00 0.00 -0.00 -0.05 0.00 0.00 -0.53 12 1 0.01 0.09 0.00 -0.00 0.00 -0.48 0.00 0.00 0.54 13 1 -0.03 0.05 -0.00 -0.00 0.00 0.46 -0.00 0.00 -0.32 14 6 -0.15 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 15 1 0.40 -0.19 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.01 16 1 -0.24 0.65 0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.02 17 1 0.11 0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 18 1 0.27 0.10 0.01 0.00 0.00 -0.00 0.03 0.00 -0.01 19 1 0.27 0.10 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 22 23 24 A' A' A' Frequencies -- 1016.3655 1036.7010 1061.8728 Red. masses -- 5.6492 1.3815 2.5084 Frc consts -- 3.4382 0.8748 1.6664 IR Inten -- 0.0773 1.5249 3.9681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.04 0.13 0.00 -0.00 0.03 0.00 2 6 0.00 -0.01 -0.00 0.03 0.01 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.06 0.00 4 6 0.38 0.07 -0.00 -0.04 -0.01 -0.00 0.01 -0.08 -0.00 5 6 -0.09 0.05 0.00 0.01 0.00 0.00 -0.18 0.09 0.00 6 6 -0.08 -0.31 0.00 0.02 0.01 -0.00 0.04 0.17 -0.00 7 6 0.09 0.01 -0.00 -0.04 -0.01 0.00 0.21 -0.03 0.00 8 6 -0.30 0.25 -0.00 -0.01 0.01 -0.00 -0.05 -0.06 -0.00 9 1 -0.43 0.13 0.00 0.03 0.05 0.00 -0.26 -0.28 0.00 10 1 0.10 -0.09 0.00 -0.03 -0.06 -0.00 0.32 -0.40 -0.00 11 1 -0.08 -0.32 -0.00 0.10 -0.02 0.00 0.03 0.20 0.00 12 1 -0.14 -0.02 -0.00 0.05 0.05 -0.00 -0.47 -0.18 -0.00 13 1 0.42 -0.09 0.00 -0.03 -0.06 0.00 0.07 -0.35 0.00 14 6 -0.00 -0.02 0.00 -0.00 -0.10 0.00 0.02 0.02 0.00 15 1 0.05 -0.04 -0.00 0.35 -0.22 -0.00 -0.05 0.04 -0.00 16 1 -0.01 0.05 0.00 -0.03 0.22 0.00 0.03 -0.07 0.00 17 1 0.14 -0.00 -0.00 0.61 0.01 -0.00 0.13 0.01 -0.00 18 1 -0.06 -0.06 -0.01 -0.29 -0.29 -0.05 -0.05 -0.05 -0.01 19 1 -0.06 -0.06 0.01 -0.29 -0.29 0.05 -0.05 -0.05 0.01 25 26 27 A" A' A' Frequencies -- 1086.2622 1125.4239 1146.2425 Red. masses -- 1.4984 1.6054 2.1742 Frc consts -- 1.0417 1.1980 1.6830 IR Inten -- 0.3689 2.3629 1.7548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.16 -0.00 -0.04 0.00 -0.01 -0.08 0.00 2 6 -0.00 -0.00 -0.14 0.02 0.01 -0.00 0.06 0.04 -0.00 3 6 -0.00 -0.00 0.02 0.07 -0.01 0.00 0.07 0.25 0.00 4 6 0.00 0.00 -0.01 -0.07 -0.09 -0.00 0.03 0.02 0.00 5 6 0.00 -0.00 0.00 -0.05 0.06 -0.00 0.01 -0.09 -0.00 6 6 -0.00 -0.00 0.00 0.09 -0.02 0.00 0.01 0.05 0.00 7 6 0.00 0.00 0.00 -0.07 -0.03 -0.00 -0.04 -0.05 0.00 8 6 0.00 -0.00 -0.01 -0.02 0.11 0.00 -0.03 -0.01 -0.00 9 1 0.00 0.00 0.05 0.20 0.34 0.00 -0.27 -0.24 0.00 10 1 -0.00 0.00 -0.02 -0.02 -0.26 0.00 0.01 -0.29 -0.00 11 1 -0.00 -0.00 0.01 0.62 -0.17 -0.00 -0.06 0.07 -0.00 12 1 0.00 0.00 -0.01 0.07 0.20 0.00 -0.19 -0.30 0.00 13 1 -0.00 0.00 0.04 0.01 -0.45 0.00 0.09 -0.19 -0.00 14 6 -0.00 0.00 0.02 -0.02 0.02 0.00 -0.06 -0.08 0.00 15 1 -0.00 0.00 -0.16 -0.06 0.03 -0.00 0.39 -0.24 -0.00 16 1 -0.00 -0.00 0.17 -0.03 0.05 0.00 -0.10 0.31 0.00 17 1 -0.00 0.00 -0.30 -0.20 -0.00 -0.00 -0.37 -0.02 -0.00 18 1 0.61 0.05 -0.17 0.06 0.07 0.01 0.07 0.12 0.04 19 1 -0.61 -0.05 -0.17 0.06 0.07 -0.01 0.07 0.12 -0.04 28 29 30 A' A' A' Frequencies -- 1195.4029 1229.6348 1318.3793 Red. masses -- 1.0927 1.1436 3.1192 Frc consts -- 0.9200 1.0187 3.1943 IR Inten -- 0.0114 0.6746 7.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.06 -0.07 -0.00 2 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.23 0.16 0.00 3 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.13 -0.22 -0.00 4 6 -0.00 0.01 0.00 -0.01 0.06 0.00 -0.04 0.02 0.00 5 6 -0.03 -0.04 -0.00 -0.03 -0.03 0.00 -0.08 0.01 0.00 6 6 0.05 -0.01 -0.00 -0.00 -0.02 -0.00 0.04 -0.01 -0.00 7 6 -0.00 0.04 0.00 0.01 -0.04 -0.00 0.02 0.09 0.00 8 6 -0.00 -0.01 0.00 0.04 0.04 -0.00 -0.10 -0.07 -0.00 9 1 -0.13 -0.14 -0.00 0.37 0.37 0.00 -0.16 -0.13 0.00 10 1 -0.11 0.50 -0.00 0.11 -0.47 0.00 0.03 0.07 0.00 11 1 0.60 -0.17 0.00 -0.00 -0.02 0.00 -0.08 0.03 0.00 12 1 -0.36 -0.37 0.00 -0.34 -0.34 -0.00 0.17 0.26 0.00 13 1 -0.04 0.18 -0.00 -0.11 0.49 -0.00 -0.16 0.53 -0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.10 -0.01 -0.00 15 1 0.01 -0.00 -0.00 -0.04 0.01 0.00 0.15 -0.07 0.00 16 1 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.15 0.41 -0.00 17 1 0.03 -0.00 0.00 0.02 -0.01 0.00 -0.31 -0.03 0.00 18 1 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.07 0.07 0.07 19 1 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.07 0.07 -0.07 31 32 33 A' A' A' Frequencies -- 1347.0346 1375.5765 1440.7251 Red. masses -- 4.0120 1.5819 1.2449 Frc consts -- 4.2892 1.7636 1.5225 IR Inten -- 7.5113 0.1737 4.9743 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 -0.01 -0.00 0.00 -0.13 -0.03 0.00 2 6 -0.17 -0.16 -0.00 -0.03 -0.01 -0.00 0.00 0.05 -0.00 3 6 0.30 0.03 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.00 4 6 -0.07 0.15 -0.00 0.01 -0.12 -0.00 -0.00 0.00 0.00 5 6 -0.12 -0.14 0.00 0.03 0.03 0.00 -0.00 0.01 0.00 6 6 0.12 -0.03 0.00 -0.12 0.03 0.00 0.02 -0.00 0.00 7 6 -0.08 0.15 -0.00 -0.01 -0.04 -0.00 0.00 -0.01 -0.00 8 6 -0.08 -0.05 0.00 0.08 0.10 0.00 -0.01 -0.01 -0.00 9 1 -0.30 -0.28 -0.00 -0.41 -0.39 -0.00 0.06 0.06 0.00 10 1 0.07 -0.49 0.00 0.05 -0.28 -0.00 -0.02 0.07 -0.00 11 1 -0.04 0.01 -0.00 0.34 -0.10 -0.00 -0.06 0.02 -0.00 12 1 0.18 0.16 -0.00 0.17 0.17 -0.00 -0.03 -0.02 -0.00 13 1 -0.07 0.15 0.00 -0.14 0.55 0.00 0.01 -0.06 0.00 14 6 0.05 0.07 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 15 1 -0.21 0.15 -0.00 0.07 -0.02 -0.00 0.19 -0.08 -0.00 16 1 0.09 -0.26 0.00 0.01 -0.08 0.00 0.02 -0.15 0.00 17 1 0.25 -0.01 -0.00 0.11 -0.02 -0.00 0.50 -0.12 -0.00 18 1 0.10 -0.02 -0.06 0.06 0.04 -0.02 0.48 0.21 -0.21 19 1 0.10 -0.02 0.06 0.06 0.04 0.02 0.48 0.21 0.21 34 35 36 A' A' A" Frequencies -- 1469.2146 1495.8802 1514.3218 Red. masses -- 1.3913 1.9453 1.0451 Frc consts -- 1.7695 2.5647 1.4120 IR Inten -- 2.9251 4.1642 7.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.06 2 6 -0.08 0.11 -0.00 0.06 -0.01 0.00 0.00 -0.00 -0.02 3 6 -0.05 -0.02 0.00 -0.12 0.04 -0.00 -0.00 0.00 0.00 4 6 0.03 0.02 -0.00 0.07 0.06 0.00 0.00 -0.00 0.00 5 6 -0.04 -0.05 -0.00 -0.05 -0.13 0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.00 0.00 -0.09 0.04 -0.00 -0.00 0.00 -0.00 7 6 0.01 0.06 -0.00 0.04 0.12 0.00 0.00 -0.00 -0.00 8 6 0.00 -0.04 0.00 0.02 -0.10 -0.00 -0.00 -0.00 0.00 9 1 0.12 0.07 -0.00 0.17 0.04 0.00 0.00 0.00 0.00 10 1 0.06 -0.12 0.00 0.15 -0.30 -0.00 0.00 0.00 -0.00 11 1 0.17 -0.05 -0.00 0.51 -0.13 0.00 0.00 -0.00 -0.00 12 1 0.14 0.13 0.00 0.34 0.23 -0.00 0.00 0.00 0.00 13 1 0.04 -0.02 -0.00 0.12 -0.10 0.00 0.00 -0.00 -0.02 14 6 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.00 -0.00 15 1 0.56 -0.23 0.00 -0.26 0.07 -0.00 -0.00 0.00 0.01 16 1 0.10 -0.56 0.00 -0.05 0.34 -0.00 -0.00 0.00 0.00 17 1 -0.05 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.71 18 1 -0.16 0.15 0.19 0.14 -0.11 -0.15 0.22 0.44 0.06 19 1 -0.16 0.15 -0.19 0.14 -0.11 0.15 -0.22 -0.44 0.06 37 38 39 A' A' A' Frequencies -- 1532.7028 1551.6944 1635.1273 Red. masses -- 1.0994 2.0017 4.7705 Frc consts -- 1.5216 2.8396 7.5147 IR Inten -- 18.0532 5.9789 4.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.02 -0.00 -0.00 0.01 0.00 2 6 0.00 -0.03 0.00 -0.04 -0.02 -0.00 -0.01 0.04 -0.00 3 6 0.00 0.04 -0.00 0.05 0.12 -0.00 -0.23 0.07 -0.00 4 6 0.01 -0.01 -0.00 0.06 -0.10 0.00 0.13 -0.16 0.00 5 6 -0.02 -0.02 -0.00 -0.12 -0.06 0.00 -0.20 0.01 0.00 6 6 -0.00 0.02 0.00 0.03 0.09 -0.00 0.34 -0.10 0.00 7 6 0.01 -0.02 0.00 0.07 -0.13 -0.00 -0.17 0.12 -0.00 8 6 -0.02 -0.01 0.00 -0.11 -0.03 -0.00 0.17 0.04 -0.00 9 1 0.05 0.06 -0.00 0.26 0.36 0.00 -0.14 -0.28 0.00 10 1 -0.01 0.07 0.00 -0.07 0.44 0.00 -0.11 -0.20 0.00 11 1 0.03 0.01 -0.00 0.01 0.12 0.00 -0.49 0.14 0.00 12 1 0.06 0.06 0.00 0.25 0.32 -0.00 -0.02 0.23 -0.00 13 1 0.00 0.04 0.00 -0.07 0.48 -0.00 0.01 0.36 0.00 14 6 0.02 -0.02 0.00 0.01 -0.00 0.00 0.03 -0.06 0.00 15 1 -0.25 0.07 -0.00 0.04 -0.02 -0.00 -0.14 0.00 -0.00 16 1 -0.02 0.23 -0.00 0.02 -0.09 0.00 0.00 0.20 -0.00 17 1 0.43 -0.10 -0.00 -0.14 0.03 0.00 -0.02 0.01 -0.00 18 1 -0.20 0.43 0.32 0.06 -0.15 -0.11 0.03 -0.03 -0.03 19 1 -0.20 0.43 -0.32 0.06 -0.15 0.11 0.03 -0.03 0.03 40 41 42 A' A' A' Frequencies -- 1662.9084 1708.4662 3040.5220 Red. masses -- 5.3583 4.4079 1.0388 Frc consts -- 8.7300 7.5805 5.6580 IR Inten -- 1.8984 10.4096 19.2190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.04 -0.02 0.00 -0.05 0.01 0.00 2 6 0.01 -0.05 0.00 -0.27 0.30 -0.00 0.00 0.00 -0.00 3 6 0.06 0.19 -0.00 0.08 -0.05 0.00 -0.00 0.00 0.00 4 6 -0.01 -0.28 -0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.00 5 6 0.15 0.24 0.00 0.04 0.04 0.00 0.00 -0.00 -0.00 6 6 -0.06 -0.13 0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 7 6 0.02 0.28 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 8 6 -0.15 -0.26 0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 9 1 0.35 0.24 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.00 10 1 0.17 -0.31 0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.16 -0.00 0.02 -0.03 -0.00 0.00 -0.00 0.00 12 1 -0.28 -0.19 -0.00 -0.05 -0.06 -0.00 0.00 -0.00 -0.00 13 1 -0.16 0.35 0.00 -0.05 0.01 -0.00 -0.02 -0.01 -0.00 14 6 -0.02 0.02 0.00 0.23 -0.27 -0.00 -0.00 0.00 0.00 15 1 0.05 0.00 -0.00 -0.52 -0.04 -0.00 -0.01 -0.01 0.00 16 1 -0.01 -0.07 0.00 0.16 0.52 0.00 0.01 0.00 0.00 17 1 0.03 -0.00 -0.00 -0.19 0.02 0.00 0.05 0.37 0.00 18 1 -0.01 -0.00 -0.00 0.16 -0.05 -0.09 0.28 -0.25 0.53 19 1 -0.01 -0.00 0.00 0.16 -0.05 0.09 0.28 -0.25 -0.53 43 44 45 A" A' A' Frequencies -- 3090.4942 3134.0130 3176.4817 Red. masses -- 1.1004 1.0995 1.0622 Frc consts -- 6.1922 6.3626 6.3148 IR Inten -- 21.6405 23.7430 4.9961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.01 -0.09 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -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 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 9 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 -0.12 0.00 10 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.16 -0.04 0.00 11 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.09 0.00 12 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.04 -0.04 0.00 13 1 -0.00 -0.00 -0.00 0.03 0.01 0.00 -0.02 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.06 -0.00 15 1 -0.00 -0.00 -0.00 -0.02 -0.05 -0.00 0.25 0.68 0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.62 -0.09 0.00 17 1 0.00 0.00 -0.02 0.14 0.91 0.00 0.01 0.05 -0.00 18 1 0.32 -0.28 0.56 -0.11 0.08 -0.21 0.00 0.00 -0.00 19 1 -0.32 0.28 0.56 -0.11 0.08 0.21 0.00 0.00 0.00 46 47 48 A' A' A' Frequencies -- 3180.4776 3188.9505 3203.9109 Red. masses -- 1.0838 1.0889 1.0935 Frc consts -- 6.4595 6.5241 6.6133 IR Inten -- 2.5096 12.6526 36.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 5 6 -0.03 0.03 -0.00 -0.04 0.04 -0.00 0.03 -0.02 0.00 6 6 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 -0.02 -0.07 0.00 7 6 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.02 -0.00 -0.00 8 6 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 9 1 0.10 -0.10 0.00 -0.16 0.16 -0.00 -0.27 0.26 0.00 10 1 -0.54 -0.13 -0.00 0.63 0.15 -0.00 0.25 0.06 0.00 11 1 0.15 0.54 0.00 0.01 0.05 0.00 0.21 0.74 -0.00 12 1 0.37 -0.38 0.00 0.48 -0.49 0.00 -0.26 0.26 -0.00 13 1 -0.12 -0.03 -0.00 -0.18 -0.04 0.00 0.22 0.05 -0.00 14 6 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 15 1 -0.06 -0.16 -0.00 0.03 0.09 0.00 0.03 0.08 0.00 16 1 0.13 0.02 -0.00 -0.05 -0.01 0.00 -0.01 -0.00 0.00 17 1 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 49 50 51 A' A' A' Frequencies -- 3214.3698 3221.7019 3251.9880 Red. masses -- 1.0931 1.0923 1.1137 Frc consts -- 6.6541 6.6798 6.9396 IR Inten -- 18.8017 9.0386 17.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.00 -0.00 -0.08 -0.02 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 7 6 0.03 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.05 -0.05 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 9 1 -0.60 0.60 0.00 -0.10 0.10 -0.00 0.10 -0.10 -0.00 10 1 -0.38 -0.09 0.00 -0.10 -0.02 -0.00 0.02 0.00 0.00 11 1 -0.06 -0.21 -0.00 -0.04 -0.15 0.00 0.00 0.00 -0.00 12 1 0.02 -0.02 0.00 0.21 -0.22 -0.00 -0.00 0.00 0.00 13 1 -0.22 -0.05 0.00 0.89 0.21 -0.00 0.01 0.00 -0.00 14 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 -0.06 -0.00 15 1 0.05 0.16 0.00 0.01 0.03 0.00 0.20 0.58 0.00 16 1 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.76 0.09 0.00 17 1 0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 0.02 0.00 18 1 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 118.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 501.683789 1496.270359 1986.754031 X 0.314897 0.949126 0.000000 Y 0.949126 -0.314897 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17265 0.05789 0.04360 Rotational constants (GHZ): 3.59737 1.20616 0.90839 1 imaginary frequencies ignored. Zero-point vibrational energy 426180.9 (Joules/Mol) 101.85967 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.81 358.46 364.67 553.67 587.73 (Kelvin) 605.31 657.44 778.75 799.39 914.62 975.50 1038.23 1077.42 1150.11 1223.70 1313.16 1331.56 1360.33 1385.75 1428.60 1462.32 1491.58 1527.80 1562.89 1619.23 1649.19 1719.92 1769.17 1896.85 1938.08 1979.15 2072.88 2113.87 2152.24 2178.77 2205.22 2232.54 2352.58 2392.55 2458.10 4374.63 4446.53 4509.15 4570.25 4576.00 4588.19 4609.71 4624.76 4635.31 4678.89 Zero-point correction= 0.162324 (Hartree/Particle) Thermal correction to Energy= 0.169409 Thermal correction to Enthalpy= 0.170353 Thermal correction to Gibbs Free Energy= 0.131089 Sum of electronic and zero-point Energies= -348.801476 Sum of electronic and thermal Energies= -348.794390 Sum of electronic and thermal Enthalpies= -348.793446 Sum of electronic and thermal Free Energies= -348.832710 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.306 29.323 82.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.213 Rotational 0.889 2.981 28.791 Vibrational 104.528 23.361 13.634 Vibration 1 0.620 1.897 2.612 Vibration 2 0.662 1.764 1.737 Vibration 3 0.665 1.757 1.706 Vibration 4 0.754 1.503 1.020 Vibration 5 0.773 1.452 0.932 Vibration 6 0.783 1.425 0.890 Vibration 7 0.815 1.346 0.775 Vibration 8 0.896 1.159 0.563 Vibration 9 0.911 1.127 0.533 Q Log10(Q) Ln(Q) Total Bot 0.504973D-60 -60.296732 -138.838355 Total V=0 0.232771D+15 14.366929 33.081076 Vib (Bot) 0.229046D-73 -73.640078 -169.562546 Vib (Bot) 1 0.130749D+01 0.116437 0.268107 Vib (Bot) 2 0.783697D+00 -0.105852 -0.243733 Vib (Bot) 3 0.768770D+00 -0.114203 -0.262963 Vib (Bot) 4 0.468259D+00 -0.329514 -0.758733 Vib (Bot) 5 0.433601D+00 -0.362909 -0.835630 Vib (Bot) 6 0.417139D+00 -0.379719 -0.874336 Vib (Bot) 7 0.373172D+00 -0.428091 -0.985716 Vib (Bot) 8 0.292366D+00 -0.534073 -1.229748 Vib (Bot) 9 0.280930D+00 -0.551402 -1.269650 Vib (V=0) 0.105580D+02 1.023582 2.356886 Vib (V=0) 1 0.189983D+01 0.278714 0.641764 Vib (V=0) 2 0.142961D+01 0.155219 0.357404 Vib (V=0) 3 0.141706D+01 0.151390 0.348588 Vib (V=0) 4 0.118503D+01 0.073730 0.169769 Vib (V=0) 5 0.116182D+01 0.065140 0.149991 Vib (V=0) 6 0.115116D+01 0.061134 0.140767 Vib (V=0) 7 0.112390D+01 0.050730 0.116809 Vib (V=0) 8 0.107920D+01 0.033104 0.076224 Vib (V=0) 9 0.107352D+01 0.030809 0.070940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504323D+08 7.702709 17.736142 Rotational 0.437157D+06 5.640638 12.988048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005495 0.000000000 0.000031412 2 6 -0.000068602 0.000000000 -0.000022306 3 6 0.000051210 0.000000000 -0.000078969 4 6 -0.000087743 0.000000000 -0.000014900 5 6 0.000054164 -0.000000000 0.000078858 6 6 0.000028561 -0.000000000 -0.000057164 7 6 -0.000075497 0.000000000 -0.000026438 8 6 0.000074389 0.000000000 0.000116247 9 1 -0.000014956 -0.000000000 -0.000025949 10 1 0.000005727 0.000000000 0.000005939 11 1 -0.000006013 0.000000000 0.000016357 12 1 -0.000010655 0.000000000 -0.000019788 13 1 -0.000002595 -0.000000000 0.000014862 14 6 0.000036906 0.000000000 -0.000036372 15 1 -0.000006356 -0.000000000 0.000025360 16 1 -0.000000968 -0.000000000 0.000004527 17 1 0.000005970 0.000000000 0.000013927 18 1 0.000010976 0.000004008 -0.000012800 19 1 0.000010976 -0.000004008 -0.000012800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116247 RMS 0.000034515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058775 RMS 0.000017105 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 --- -0.00239 0.00523 0.01567 0.01686 0.01775 Eigenvalues --- 0.01958 0.02263 0.02378 0.02547 0.02640 Eigenvalues --- 0.02674 0.02814 0.02890 0.03647 0.06049 Eigenvalues --- 0.06189 0.10907 0.11110 0.11855 0.12098 Eigenvalues --- 0.12489 0.12615 0.12984 0.13351 0.14748 Eigenvalues --- 0.15408 0.18213 0.19329 0.19534 0.19885 Eigenvalues --- 0.21018 0.27851 0.31264 0.33250 0.33448 Eigenvalues --- 0.34565 0.34840 0.35324 0.35898 0.35988 Eigenvalues --- 0.36182 0.36364 0.36650 0.37854 0.40937 Eigenvalues --- 0.44329 0.45213 0.47305 0.47963 0.51286 Eigenvalues --- 0.61498 Eigenvalue 1 is -2.39D-03 should be greater than 0.000000 Eigenvector: D10 D9 D8 D7 D4 1 -0.47992 -0.46138 -0.46060 -0.44206 0.14994 D6 D2 D3 D5 D1 1 0.14994 0.13450 0.13143 0.13143 0.11600 Angle between quadratic step and forces= 24.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014427 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.99D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86064 -0.00002 0.00000 -0.00010 -0.00010 2.86054 R2 2.06603 -0.00001 0.00000 -0.00003 -0.00003 2.06600 R3 2.07384 0.00001 0.00000 0.00004 0.00004 2.07388 R4 2.07384 0.00001 0.00000 0.00004 0.00004 2.07388 R5 2.81661 0.00002 0.00000 0.00011 0.00011 2.81672 R6 2.53755 -0.00003 0.00000 -0.00007 -0.00007 2.53749 R7 2.65834 -0.00006 0.00000 -0.00022 -0.00022 2.65813 R8 2.66285 0.00006 0.00000 0.00022 0.00022 2.66307 R9 2.63762 0.00005 0.00000 0.00020 0.00020 2.63783 R10 2.04938 -0.00001 0.00000 -0.00004 -0.00004 2.04934 R11 2.63242 -0.00003 0.00000 -0.00015 -0.00015 2.63227 R12 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R13 2.64128 0.00003 0.00000 0.00015 0.00015 2.64143 R14 2.05342 0.00000 0.00000 0.00001 0.00001 2.05342 R15 2.62842 -0.00006 0.00000 -0.00022 -0.00022 2.62821 R16 2.05415 0.00001 0.00000 0.00002 0.00002 2.05417 R17 2.05036 -0.00000 0.00000 -0.00001 -0.00001 2.05035 R18 2.05227 -0.00001 0.00000 -0.00002 -0.00002 2.05226 R19 2.05001 0.00000 0.00000 0.00001 0.00001 2.05002 A1 1.93202 -0.00002 0.00000 -0.00009 -0.00009 1.93193 A2 1.94867 0.00001 0.00000 0.00008 0.00008 1.94875 A3 1.94867 0.00001 0.00000 0.00008 0.00008 1.94875 A4 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 A5 1.88206 0.00000 0.00000 0.00002 0.00002 1.88208 A6 1.86710 -0.00001 0.00000 -0.00012 -0.00012 1.86698 A7 2.05451 -0.00000 0.00000 -0.00004 -0.00004 2.05447 A8 2.07878 0.00003 0.00000 0.00015 0.00015 2.07893 A9 2.14989 -0.00003 0.00000 -0.00011 -0.00011 2.14979 A10 2.10646 0.00001 0.00000 0.00005 0.00005 2.10651 A11 2.13236 -0.00001 0.00000 -0.00003 -0.00003 2.13233 A12 2.04436 -0.00000 0.00000 -0.00002 -0.00002 2.04434 A13 2.12103 -0.00000 0.00000 0.00002 0.00002 2.12105 A14 2.09377 -0.00000 0.00000 0.00002 0.00002 2.09379 A15 2.06839 0.00000 0.00000 -0.00004 -0.00004 2.06834 A16 2.10023 -0.00000 0.00000 -0.00001 -0.00001 2.10022 A17 2.08536 -0.00002 0.00000 -0.00022 -0.00022 2.08514 A18 2.09760 0.00002 0.00000 0.00023 0.00023 2.09783 A19 2.07845 -0.00000 0.00000 -0.00001 -0.00001 2.07844 A20 2.10315 0.00002 0.00000 0.00019 0.00019 2.10335 A21 2.10158 -0.00002 0.00000 -0.00018 -0.00018 2.10140 A22 2.10234 0.00000 0.00000 0.00003 0.00003 2.10236 A23 2.09564 -0.00001 0.00000 -0.00010 -0.00010 2.09554 A24 2.08521 0.00000 0.00000 0.00008 0.00008 2.08529 A25 2.11996 0.00000 0.00000 -0.00000 -0.00000 2.11996 A26 2.09461 -0.00003 0.00000 -0.00026 -0.00026 2.09435 A27 2.06861 0.00003 0.00000 0.00026 0.00026 2.06888 A28 2.10778 0.00003 0.00000 0.00026 0.00026 2.10804 A29 2.15489 -0.00002 0.00000 -0.00008 -0.00008 2.15480 A30 2.02052 -0.00002 0.00000 -0.00017 -0.00017 2.02035 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04464 0.00000 0.00000 0.00002 0.00002 -1.04462 D4 2.09695 0.00000 0.00000 0.00002 0.00002 2.09697 D5 1.04464 -0.00000 0.00000 -0.00002 -0.00002 1.04462 D6 -2.09695 -0.00000 0.00000 -0.00002 -0.00002 -2.09697 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.346864D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0933 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4905 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4067 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.4091 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3958 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,6) 1.393 -DE/DX = 0.0 ! ! R12 R(5,12) 1.087 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = -0.0001 ! ! R16 R(7,10) 1.087 -DE/DX = 0.0 ! ! R17 R(8,9) 1.085 -DE/DX = 0.0 ! ! R18 R(14,15) 1.086 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.6968 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.6506 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.6506 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.8342 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8342 -DE/DX = 0.0 ! ! A6 A(18,1,19) 106.977 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7149 -DE/DX = 0.0 ! ! A8 A(1,2,14) 119.1052 -DE/DX = 0.0 ! ! A9 A(3,2,14) 123.1799 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.6914 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.1755 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.1331 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.5261 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.964 -DE/DX = 0.0 ! ! A15 A(5,4,13) 118.5099 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3344 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.4822 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1834 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.0866 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.5019 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.4115 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.455 -DE/DX = 0.0 ! ! A23 A(6,7,10) 120.0713 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.4737 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.4649 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0123 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5228 -DE/DX = 0.0 ! ! A28 A(2,14,15) 120.7668 -DE/DX = 0.0 ! ! A29 A(2,14,16) 123.4659 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.7673 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -59.8535 -DE/DX = 0.0 ! ! D4 D(18,1,2,14) 120.1465 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) 59.8535 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) -120.1465 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,14,16) 180.0 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D14 D(3,2,14,16) 0.0 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.101689D+00 0.258468D+00 0.862156D+00 x 0.656484D-01 0.166862D+00 0.556590D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.776592D-01 -0.197390D+00 -0.658422D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.911242D+02 0.135032D+02 0.150244D+02 aniso 0.864981D+02 0.128177D+02 0.142616D+02 xx 0.133131D+03 0.197280D+02 0.219504D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.370407D+02 0.548887D+01 0.610719D+01 zx 0.873214D+01 0.129397D+01 0.143974D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.103201D+03 0.152928D+02 0.170155D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.17874975 -0.00000000 -0.01470047 6 1.94716650 -0.00000000 -2.26324611 6 4.71689166 -0.00000000 -1.75145043 6 5.63578307 -0.00000000 0.74302828 6 8.22224228 -0.00000000 1.26003083 6 9.97128427 -0.00000000 -0.70732129 6 9.09937870 -0.00000000 -3.20054355 6 6.52083508 -0.00000000 -3.71016115 1 5.90963974 -0.00000000 -5.66730384 1 10.43761968 -0.00000000 -4.75895465 1 11.98603561 -0.00000000 -0.31071830 1 8.86307139 0.00000000 3.21159722 1 4.32358054 0.00000000 2.31721853 6 0.96746983 -0.00000000 -4.60405146 1 -1.06455017 -0.00000000 -4.89166206 1 2.10857568 -0.00000000 -6.30711318 1 -1.79179376 -0.00000000 -0.63552670 1 0.46665378 -1.66682000 1.18514204 1 0.46665378 1.66682000 1.18514204 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.101689D+00 0.258468D+00 0.862156D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.101689D+00 0.258468D+00 0.862156D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.911242D+02 0.135032D+02 0.150244D+02 aniso 0.864981D+02 0.128177D+02 0.142616D+02 xx 0.129267D+03 0.191554D+02 0.213133D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.370407D+02 0.548887D+01 0.610719D+01 zx 0.133029D+02 0.197129D+01 0.219336D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.107065D+03 0.158653D+02 0.176526D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H10\BESSELMAN\21-Oct-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C9H10 alpha-methylstyrene\\0,1\C,0.0672158969,0.,0.0670064374\C,0.0 137228665,0.,1.5798459392\C,1.3078917806,0.,2.3192244176\C,2.531421059 1,0.,1.6250503879\C,3.7533056885,0.,2.2997162114\C,3.7880457566,0.,3.6 922983412\C,2.583934057,0.,4.402016185\C,1.3677712316,0.,3.727070059\H 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You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 13 minutes 30.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 07:51:59 2020.