Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146412/Gau-2717357.inp" -scrdir="/scratch/webmo-1704971/146412/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717358. 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 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; ------------------- C6H5F fluorobenzene ------------------- 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 1 B5 2 A4 3 D3 0 F 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 119.99999 A3 120. A4 120. A5 120. A6 120. A7 119.99999 A8 120. A9 119.99999 A10 119.99999 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 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= 64 maximum allowed number of steps= 100. 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 9 0 1.233653 0.000000 -2.622250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 F 2.897947 4.230613 4.759000 4.230613 2.897947 8 H 3.454535 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454535 2.184034 1.090000 2.184034 10 H 3.454535 2.184034 1.090000 2.184034 3.454535 11 H 2.184034 1.090000 2.184034 3.454535 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454535 6 7 8 9 10 6 C 0.000000 7 F 1.910000 0.000000 8 H 2.184034 3.009485 0.000000 9 H 3.454536 5.081949 2.514500 0.000000 10 H 3.939000 5.849000 4.355242 2.514500 0.000000 11 H 3.454536 5.081949 5.029000 4.355242 2.514500 12 H 2.184034 3.009485 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.233653 0.162330 2 6 0 0.000000 -1.233653 -1.262170 3 6 0 0.000000 0.000000 -1.974420 4 6 0 0.000000 1.233653 -1.262170 5 6 0 0.000000 1.233653 0.162330 6 6 0 0.000000 0.000000 0.874580 7 9 0 0.000000 0.000000 2.784580 8 1 0 0.000000 2.177621 0.707330 9 1 0 0.000000 2.177621 -1.807170 10 1 0 0.000000 0.000000 -3.064420 11 1 0 -0.000000 -2.177621 -1.807170 12 1 0 -0.000000 -2.177621 0.707330 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832523 1.9548565 1.4410883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 250.5381764524 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 4.48D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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) = -331.496637312 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0068 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.63339 -10.30323 -10.22873 -10.22872 -10.22266 Alpha occ. eigenvalues -- -10.22265 -10.21722 -1.08374 -0.88297 -0.78071 Alpha occ. eigenvalues -- -0.77396 -0.64020 -0.62747 -0.54326 -0.48999 Alpha occ. eigenvalues -- -0.48565 -0.45854 -0.43212 -0.40212 -0.38836 Alpha occ. eigenvalues -- -0.38124 -0.35466 -0.35133 -0.28935 -0.28757 Alpha virt. eigenvalues -- -0.10783 -0.05376 -0.05363 -0.00515 0.01207 Alpha virt. eigenvalues -- 0.02180 0.04121 0.04833 0.05174 0.06153 Alpha virt. eigenvalues -- 0.07858 0.08381 0.08621 0.09522 0.09615 Alpha virt. eigenvalues -- 0.12949 0.13155 0.13397 0.13626 0.14304 Alpha virt. eigenvalues -- 0.14382 0.15952 0.18142 0.18174 0.18395 Alpha virt. eigenvalues -- 0.18958 0.19597 0.20123 0.20606 0.21204 Alpha virt. eigenvalues -- 0.21328 0.25743 0.26257 0.27534 0.28298 Alpha virt. eigenvalues -- 0.28909 0.29011 0.30973 0.34679 0.38147 Alpha virt. eigenvalues -- 0.40934 0.43182 0.44841 0.45223 0.45391 Alpha virt. eigenvalues -- 0.48576 0.48895 0.50046 0.50621 0.51490 Alpha virt. eigenvalues -- 0.52196 0.52770 0.52821 0.56661 0.58467 Alpha virt. eigenvalues -- 0.58966 0.60439 0.61156 0.62637 0.64101 Alpha virt. eigenvalues -- 0.64645 0.65140 0.66701 0.72161 0.73067 Alpha virt. eigenvalues -- 0.73661 0.73757 0.76470 0.76802 0.79185 Alpha virt. eigenvalues -- 0.79221 0.79559 0.80643 0.81061 0.83923 Alpha virt. eigenvalues -- 0.87017 0.95354 0.96951 1.07509 1.08449 Alpha virt. eigenvalues -- 1.09044 1.13672 1.17896 1.18171 1.18265 Alpha virt. eigenvalues -- 1.24943 1.25092 1.26128 1.26879 1.26975 Alpha virt. eigenvalues -- 1.29151 1.30503 1.40979 1.41469 1.44003 Alpha virt. eigenvalues -- 1.45367 1.47405 1.48505 1.50268 1.50286 Alpha virt. eigenvalues -- 1.52832 1.53347 1.55869 1.62245 1.62609 Alpha virt. eigenvalues -- 1.73393 1.82299 1.85004 1.91811 1.93976 Alpha virt. eigenvalues -- 1.98812 2.07273 2.07714 2.09360 2.15925 Alpha virt. eigenvalues -- 2.19923 2.26934 2.27176 2.28782 2.30330 Alpha virt. eigenvalues -- 2.46924 2.55129 2.56907 2.58745 2.60249 Alpha virt. eigenvalues -- 2.70853 2.71378 2.72387 2.74379 2.74759 Alpha virt. eigenvalues -- 2.78953 2.79156 2.79522 2.79660 2.86836 Alpha virt. eigenvalues -- 2.90586 3.03012 3.04173 3.06122 3.10284 Alpha virt. eigenvalues -- 3.12792 3.14153 3.17673 3.18434 3.27423 Alpha virt. eigenvalues -- 3.27951 3.27991 3.28058 3.29358 3.32142 Alpha virt. eigenvalues -- 3.32983 3.43005 3.44084 3.45995 3.50600 Alpha virt. eigenvalues -- 3.51649 3.52223 3.52689 3.52689 3.55915 Alpha virt. eigenvalues -- 3.60507 3.65279 3.69172 3.69898 3.72151 Alpha virt. eigenvalues -- 3.73740 3.78225 3.81759 3.85583 3.89743 Alpha virt. eigenvalues -- 3.90340 3.93245 4.03053 4.33864 4.41627 Alpha virt. eigenvalues -- 4.52371 4.65766 4.70179 5.09771 6.36253 Alpha virt. eigenvalues -- 6.47962 6.52314 9.09490 9.10647 9.14733 Alpha virt. eigenvalues -- 9.25531 9.46131 23.54571 23.84285 23.86077 Alpha virt. eigenvalues -- 23.93512 23.94096 23.97709 66.83015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.262055 -0.544413 0.514771 -0.924876 -0.510708 -1.167492 2 C -0.544413 5.850472 0.093017 0.573118 -0.924876 0.790579 3 C 0.514771 0.093017 5.181173 0.093017 0.514771 -0.695374 4 C -0.924876 0.573118 0.093017 5.850472 -0.544413 0.790579 5 C -0.510708 -0.924876 0.514771 -0.544413 8.262055 -1.167492 6 C -1.167492 0.790579 -0.695374 0.790579 -1.167492 7.184513 7 F -0.232677 0.036304 -0.025337 0.036304 -0.232677 0.586973 8 H 0.042407 -0.015938 0.029288 -0.108109 0.474479 -0.085123 9 H -0.001135 0.017324 -0.049910 0.410179 -0.040763 0.002742 10 H 0.017243 -0.055842 0.415282 -0.055842 0.017243 -0.000529 11 H -0.040763 0.410179 -0.049910 0.017324 -0.001135 0.002742 12 H 0.474479 -0.108109 0.029288 -0.015938 0.042407 -0.085123 7 8 9 10 11 12 1 C -0.232677 0.042407 -0.001135 0.017243 -0.040763 0.474479 2 C 0.036304 -0.015938 0.017324 -0.055842 0.410179 -0.108109 3 C -0.025337 0.029288 -0.049910 0.415282 -0.049910 0.029288 4 C 0.036304 -0.108109 0.410179 -0.055842 0.017324 -0.015938 5 C -0.232677 0.474479 -0.040763 0.017243 -0.001135 0.042407 6 C 0.586973 -0.085123 0.002742 -0.000529 0.002742 -0.085123 7 F 9.195463 -0.001565 -0.000072 0.000020 -0.000072 -0.001565 8 H -0.001565 0.538067 -0.004979 -0.000259 0.000061 -0.000197 9 H -0.000072 -0.004979 0.559558 -0.003716 -0.000365 0.000061 10 H 0.000020 -0.000259 -0.003716 0.566668 -0.003716 -0.000259 11 H -0.000072 0.000061 -0.000365 -0.003716 0.559558 -0.004979 12 H -0.001565 -0.000197 0.000061 -0.000259 -0.004979 0.538067 Mulliken charges: 1 1 C 0.111109 2 C -0.121816 3 C -0.050077 4 C -0.121816 5 C 0.111109 6 C -0.156996 7 F -0.361099 8 H 0.131866 9 H 0.111074 10 H 0.103706 11 H 0.111074 12 H 0.131866 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242974 2 C -0.010742 3 C 0.053630 4 C -0.010742 5 C 0.242974 6 C -0.156996 7 F -0.361099 Electronic spatial extent (au): = 769.7118 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.7954 Tot= 4.7954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.2628 YY= -32.6847 ZZ= -47.5855 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7518 YY= 8.8263 ZZ= -6.0745 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -30.5782 XYY= -0.0000 XXY= 0.0000 XXZ= 8.4074 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.8279 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.8534 YYYY= -263.4418 ZZZZ= -662.5849 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.9492 XXZZ= -118.6942 YYZZ= -138.0859 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.505381764524D+02 E-N=-1.275957332377D+03 KE= 3.292708837571D+02 Symmetry A1 KE= 2.318864768401D+02 Symmetry A2 KE= 2.250376445902D+00 Symmetry B1 KE= 1.057009490681D+01 Symmetry B2 KE= 8.456393556433D+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 0.013348739 -0.000000000 -0.022051866 2 6 0.031041426 -0.000000000 -0.009034760 3 6 -0.000000000 0.000000000 -0.024216955 4 6 -0.031041426 -0.000000000 -0.009034760 5 6 -0.013348739 -0.000000000 -0.022051866 6 6 0.000000000 0.000000000 0.004302903 7 9 0.000000000 -0.000000000 0.093565242 8 1 -0.004851412 0.000000000 0.002241510 9 1 -0.003546113 0.000000000 -0.005364500 10 1 -0.000000000 -0.000000000 -0.005231959 11 1 0.003546113 0.000000000 -0.005364500 12 1 0.004851412 0.000000000 0.002241510 ------------------------------------------------------------------- Cartesian Forces: Max 0.093565242 RMS 0.018963394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093565242 RMS 0.019076459 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.10779 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-7.35004384D-02 EMin= 1.76466850D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.04426667 RMS(Int)= 0.00962485 Iteration 2 RMS(Cart)= 0.00917452 RMS(Int)= 0.00008827 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008827 ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02912 0.00000 -0.03107 -0.03107 2.66084 R2 2.69191 -0.04995 0.00000 -0.05371 -0.05357 2.63834 R3 2.05980 -0.00532 0.00000 -0.00662 -0.00662 2.05318 R4 2.69191 -0.02760 0.00000 -0.02902 -0.02916 2.66276 R5 2.05980 -0.00575 0.00000 -0.00715 -0.00715 2.05265 R6 2.69191 -0.02760 0.00000 -0.02902 -0.02916 2.66276 R7 2.05980 -0.00523 0.00000 -0.00651 -0.00651 2.05330 R8 2.69191 -0.02912 0.00000 -0.03107 -0.03107 2.66084 R9 2.05980 -0.00575 0.00000 -0.00715 -0.00715 2.05265 R10 2.69191 -0.04995 0.00000 -0.05371 -0.05357 2.63834 R11 2.05980 -0.00532 0.00000 -0.00662 -0.00662 2.05318 R12 3.60938 -0.09357 0.00000 -0.27057 -0.27057 3.33881 A1 2.09440 -0.01724 0.00000 -0.03063 -0.03049 2.06390 A2 2.09439 0.00912 0.00000 0.01644 0.01637 2.11076 A3 2.09440 0.00812 0.00000 0.01420 0.01413 2.10852 A4 2.09440 0.00059 0.00000 0.00269 0.00255 2.09695 A5 2.09439 -0.00326 0.00000 -0.00799 -0.00792 2.08647 A6 2.09440 0.00266 0.00000 0.00530 0.00537 2.09976 A7 2.09439 0.00054 0.00000 0.00333 0.00305 2.09745 A8 2.09440 -0.00027 0.00000 -0.00167 -0.00153 2.09287 A9 2.09440 -0.00027 0.00000 -0.00167 -0.00153 2.09287 A10 2.09440 0.00059 0.00000 0.00269 0.00255 2.09695 A11 2.09440 0.00266 0.00000 0.00530 0.00537 2.09976 A12 2.09439 -0.00326 0.00000 -0.00799 -0.00792 2.08647 A13 2.09440 -0.01724 0.00000 -0.03063 -0.03049 2.06390 A14 2.09439 0.00912 0.00000 0.01644 0.01637 2.11076 A15 2.09440 0.00812 0.00000 0.01420 0.01413 2.10852 A16 2.09439 0.03275 0.00000 0.05254 0.05282 2.14721 A17 2.09440 -0.01637 0.00000 -0.02627 -0.02641 2.06799 A18 2.09440 -0.01637 0.00000 -0.02627 -0.02641 2.06799 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093565 0.000450 NO RMS Force 0.019076 0.000300 NO Maximum Displacement 0.344920 0.001800 NO RMS Displacement 0.052706 0.001200 NO Predicted change in Energy=-3.174012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006539 0.000000 -0.007000 2 6 0 0.012287 0.000000 1.401046 3 6 0 1.233653 0.000000 2.103718 4 6 0 2.455019 0.000000 1.401046 5 6 0 2.460767 0.000000 -0.007000 6 6 0 1.233653 -0.000000 -0.672905 7 9 0 1.233653 -0.000000 -2.439726 8 1 0 3.394958 -0.000000 -0.561766 9 1 0 3.397786 0.000000 1.940539 10 1 0 1.233653 0.000000 3.190275 11 1 0 -0.930480 0.000000 1.940539 12 1 0 -0.927652 -0.000000 -0.561766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408058 0.000000 3 C 2.441503 1.409071 0.000000 4 C 2.824473 2.442732 1.409071 0.000000 5 C 2.454227 2.824473 2.441503 1.408058 0.000000 6 C 1.396151 2.406866 2.776622 2.406866 1.396151 7 F 2.724696 4.030294 4.543444 4.030294 2.724696 8 H 3.433533 3.910894 3.431624 2.176262 1.086498 9 H 3.910686 3.428215 2.170277 1.086215 2.161229 10 H 3.424672 2.166351 1.086557 2.166351 3.424672 11 H 2.161229 1.086215 2.170277 3.428215 3.910686 12 H 1.086498 2.176262 3.431624 3.910894 3.433533 6 7 8 9 10 6 C 0.000000 7 F 1.766822 0.000000 8 H 2.164161 2.863210 0.000000 9 H 3.393164 4.885713 2.502306 0.000000 10 H 3.863180 5.630001 4.330017 2.499063 0.000000 11 H 3.393164 4.885713 4.997094 4.328267 2.499063 12 H 2.164161 2.863210 4.322610 4.997094 4.330017 11 12 11 H 0.000000 12 H 2.502306 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.227114 0.193074 2 6 0 -0.000000 -1.221366 -1.214972 3 6 0 0.000000 0.000000 -1.917643 4 6 0 0.000000 1.221366 -1.214972 5 6 0 0.000000 1.227114 0.193074 6 6 0 -0.000000 -0.000000 0.858979 7 9 0 -0.000000 -0.000000 2.625801 8 1 0 0.000000 2.161305 0.747840 9 1 0 0.000000 2.164133 -1.754464 10 1 0 0.000000 0.000000 -3.004201 11 1 0 -0.000000 -2.164133 -1.754464 12 1 0 -0.000000 -2.161305 0.747840 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5660409 2.1403322 1.5458863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 256.6313552420 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 4.09D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -331.532681972 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0058 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 0.006282472 -0.000000000 -0.015170128 2 6 0.017562642 -0.000000000 -0.003716132 3 6 -0.000000000 0.000000000 -0.012602080 4 6 -0.017562642 -0.000000000 -0.003716132 5 6 -0.006282472 -0.000000000 -0.015170128 6 6 -0.000000000 0.000000000 -0.038858903 7 9 0.000000000 -0.000000000 0.094870086 8 1 -0.003367583 0.000000000 0.000990893 9 1 -0.001838898 0.000000000 -0.002436318 10 1 0.000000000 -0.000000000 -0.002745735 11 1 0.001838898 0.000000000 -0.002436318 12 1 0.003367583 0.000000000 0.000990893 ------------------------------------------------------------------- Cartesian Forces: Max 0.094870086 RMS 0.018184009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094870086 RMS 0.015107994 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.17D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06591231 RMS(Int)= 0.04652895 Iteration 2 RMS(Cart)= 0.02594224 RMS(Int)= 0.01930285 Iteration 3 RMS(Cart)= 0.01847477 RMS(Int)= 0.00053985 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053985 ClnCor: largest displacement from symmetrization is 1.41D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66084 -0.01380 -0.06214 0.00000 -0.06215 2.59869 R2 2.63834 -0.02775 -0.10714 0.00000 -0.10625 2.53210 R3 2.05318 -0.00340 -0.01324 0.00000 -0.01324 2.03995 R4 2.66276 -0.01482 -0.05831 0.00000 -0.05917 2.60359 R5 2.05265 -0.00281 -0.01431 0.00000 -0.01431 2.03834 R6 2.66276 -0.01482 -0.05831 0.00000 -0.05917 2.60359 R7 2.05330 -0.00275 -0.01301 0.00000 -0.01301 2.04029 R8 2.66084 -0.01380 -0.06214 0.00000 -0.06215 2.59869 R9 2.05265 -0.00281 -0.01431 0.00000 -0.01431 2.03834 R10 2.63834 -0.02775 -0.10714 0.00000 -0.10625 2.53210 R11 2.05318 -0.00340 -0.01324 0.00000 -0.01324 2.03995 R12 3.33881 -0.09487 -0.54114 0.00000 -0.54114 2.79767 A1 2.06390 -0.01029 -0.06098 0.00000 -0.06010 2.00381 A2 2.11076 0.00604 0.03273 0.00000 0.03229 2.14305 A3 2.10852 0.00425 0.02825 0.00000 0.02781 2.13633 A4 2.09695 0.00032 0.00511 0.00000 0.00427 2.10122 A5 2.08647 -0.00139 -0.01584 0.00000 -0.01542 2.07105 A6 2.09976 0.00107 0.01073 0.00000 0.01115 2.11091 A7 2.09745 0.00008 0.00611 0.00000 0.00441 2.10186 A8 2.09287 -0.00004 -0.00305 0.00000 -0.00221 2.09066 A9 2.09287 -0.00004 -0.00305 0.00000 -0.00221 2.09066 A10 2.09695 0.00032 0.00511 0.00000 0.00427 2.10122 A11 2.09976 0.00107 0.01073 0.00000 0.01115 2.11091 A12 2.08647 -0.00139 -0.01584 0.00000 -0.01542 2.07105 A13 2.06390 -0.01029 -0.06098 0.00000 -0.06010 2.00381 A14 2.11076 0.00604 0.03273 0.00000 0.03229 2.14305 A15 2.10852 0.00425 0.02825 0.00000 0.02781 2.13633 A16 2.14721 0.01986 0.10564 0.00000 0.10724 2.25445 A17 2.06799 -0.00993 -0.05282 0.00000 -0.05362 2.01437 A18 2.06799 -0.00993 -0.05282 0.00000 -0.05362 2.01437 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.094870 0.000450 NO RMS Force 0.015108 0.000300 NO Maximum Displacement 0.687272 0.001800 NO RMS Displacement 0.105275 0.001200 NO Predicted change in Energy=-5.502580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023396 -0.000000 -0.020520 2 6 0 0.037916 0.000000 1.354571 3 6 0 1.233653 0.000000 2.038991 4 6 0 2.429390 0.000000 1.354571 5 6 0 2.443910 0.000000 -0.020520 6 6 0 1.233653 -0.000000 -0.595572 7 9 0 1.233653 -0.000000 -2.076037 8 1 0 3.357544 -0.000000 -0.595482 9 1 0 3.370340 0.000000 1.881909 10 1 0 1.233653 0.000000 3.118663 11 1 0 -0.903034 -0.000000 1.881909 12 1 0 -0.890238 -0.000000 -0.595482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375167 0.000000 3 C 2.388788 1.377758 0.000000 4 C 2.771223 2.391473 1.377758 0.000000 5 C 2.420514 2.771223 2.388788 1.375167 0.000000 6 C 1.339928 2.287541 2.634563 2.287541 1.339928 7 F 2.385346 3.633023 4.115028 3.633023 2.385346 8 H 3.383360 3.850017 3.383986 2.159670 1.079495 9 H 3.849840 3.373889 2.142453 1.078644 2.116012 10 H 3.364401 2.131152 1.079672 2.131152 3.364401 11 H 2.116012 1.078644 2.142453 3.373889 3.849840 12 H 1.079495 2.159670 3.383986 3.850017 3.383360 6 7 8 9 10 6 C 0.000000 7 F 1.480465 0.000000 8 H 2.123891 2.589007 0.000000 9 H 3.271596 4.497862 2.477423 0.000000 10 H 3.714236 5.194701 4.278526 2.468804 0.000000 11 H 3.271596 4.497862 4.928487 4.273373 2.468804 12 H 2.123891 2.589007 4.247783 4.928487 4.278526 11 12 11 H 0.000000 12 H 2.477423 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.210257 0.254046 2 6 0 0.000000 -1.195737 -1.121045 3 6 0 0.000000 0.000000 -1.805465 4 6 0 0.000000 1.195737 -1.121045 5 6 0 0.000000 1.210257 0.254046 6 6 0 0.000000 0.000000 0.829098 7 9 0 0.000000 0.000000 2.309563 8 1 0 -0.000000 2.123891 0.829008 9 1 0 -0.000000 2.136687 -1.648383 10 1 0 0.000000 0.000000 -2.885137 11 1 0 -0.000000 -2.136687 -1.648383 12 1 0 -0.000000 -2.123891 0.829008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7584568 2.5892217 1.7861159 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.6360581562 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.56D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -331.576106239 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0031 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 -0.021826126 -0.000000000 0.008147018 2 6 -0.014191181 -0.000000000 0.010203542 3 6 -0.000000000 0.000000000 0.014662060 4 6 0.014191181 -0.000000000 0.010203542 5 6 0.021826126 -0.000000000 0.008147018 6 6 0.000000000 0.000000000 -0.106024294 7 9 -0.000000000 -0.000000000 0.047903677 8 1 -0.000628285 0.000000000 -0.001803481 9 1 0.001984157 0.000000000 0.003952118 10 1 0.000000000 -0.000000000 0.002460163 11 1 -0.001984157 0.000000000 0.003952118 12 1 0.000628285 0.000000000 -0.001803481 ------------------------------------------------------------------- Cartesian Forces: Max 0.106024294 RMS 0.020749739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047903677 RMS 0.011322059 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.08386 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16048 Eigenvalues --- 0.22000 0.22006 0.24827 0.25000 0.34785 Eigenvalues --- 0.34813 0.34813 0.34813 0.34837 0.38387 Eigenvalues --- 0.38481 0.41780 0.41790 0.41790 0.52459 RFO step: Lambda=-2.63493138D-02 EMin= 1.76466850D-02 Quartic linear search produced a step of 0.09634. Iteration 1 RMS(Cart)= 0.02518599 RMS(Int)= 0.02720642 Iteration 2 RMS(Cart)= 0.02596594 RMS(Int)= 0.00014306 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014306 ClnCor: largest displacement from symmetrization is 1.38D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59869 0.02268 -0.00599 0.04872 0.04272 2.64141 R2 2.53210 0.03441 -0.01024 0.07478 0.06478 2.59688 R3 2.03995 0.00043 -0.00128 0.00053 -0.00075 2.03920 R4 2.60359 0.01561 -0.00570 0.03140 0.02547 2.62906 R5 2.03834 0.00366 -0.00138 0.00928 0.00791 2.04625 R6 2.60359 0.01561 -0.00570 0.03140 0.02547 2.62906 R7 2.04029 0.00246 -0.00125 0.00607 0.00481 2.04510 R8 2.59869 0.02268 -0.00599 0.04872 0.04272 2.64141 R9 2.03834 0.00366 -0.00138 0.00928 0.00791 2.04625 R10 2.53210 0.03441 -0.01024 0.07478 0.06478 2.59688 R11 2.03995 0.00043 -0.00128 0.00053 -0.00075 2.03920 R12 2.79767 -0.04790 -0.05213 -0.34778 -0.39991 2.39776 A1 2.00381 0.00690 -0.00579 0.02850 0.02294 2.02674 A2 2.14305 -0.00155 0.00311 -0.00385 -0.00085 2.14220 A3 2.13633 -0.00535 0.00268 -0.02465 -0.02209 2.11424 A4 2.10122 0.00156 0.00041 0.00244 0.00262 2.10385 A5 2.07105 0.00175 -0.00149 0.01248 0.01111 2.08216 A6 2.11091 -0.00330 0.00107 -0.01492 -0.01373 2.09718 A7 2.10186 0.00163 0.00043 -0.00007 -0.00009 2.10177 A8 2.09066 -0.00081 -0.00021 0.00003 0.00004 2.09071 A9 2.09066 -0.00081 -0.00021 0.00003 0.00004 2.09071 A10 2.10122 0.00156 0.00041 0.00244 0.00262 2.10385 A11 2.11091 -0.00330 0.00107 -0.01492 -0.01373 2.09718 A12 2.07105 0.00175 -0.00149 0.01248 0.01111 2.08216 A13 2.00381 0.00690 -0.00579 0.02850 0.02294 2.02674 A14 2.14305 -0.00155 0.00311 -0.00385 -0.00085 2.14220 A15 2.13633 -0.00535 0.00268 -0.02465 -0.02209 2.11424 A16 2.25445 -0.01855 0.01033 -0.06180 -0.05103 2.20342 A17 2.01437 0.00927 -0.00517 0.03090 0.02552 2.03988 A18 2.01437 0.00927 -0.00517 0.03090 0.02552 2.03988 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.047904 0.000450 NO RMS Force 0.011322 0.000300 NO Maximum Displacement 0.264247 0.001800 NO RMS Displacement 0.043665 0.001200 NO Predicted change in Energy=-1.741798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007885 -0.000000 -0.046123 2 6 0 0.026249 -0.000000 1.351533 3 6 0 1.233653 0.000000 2.042704 4 6 0 2.441057 0.000000 1.351533 5 6 0 2.459421 0.000000 -0.046123 6 6 0 1.233653 -0.000000 -0.667362 7 9 0 1.233653 -0.000000 -1.936204 8 1 0 3.374687 0.000000 -0.617737 9 1 0 3.378322 0.000000 1.893796 10 1 0 1.233653 0.000000 3.124924 11 1 0 -0.911016 -0.000000 1.893796 12 1 0 -0.907381 -0.000000 -0.617737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397776 0.000000 3 C 2.421921 1.391238 0.000000 4 C 2.806024 2.414809 1.391238 0.000000 5 C 2.451536 2.806024 2.421921 1.397776 0.000000 6 C 1.374208 2.352395 2.710066 2.352395 1.374208 7 F 2.252757 3.502433 3.978908 3.502433 2.252757 8 H 3.414982 3.884593 3.414963 2.179378 1.079099 9 H 3.888847 3.395651 2.149833 1.082827 2.146547 10 H 3.399712 2.145400 1.082220 2.145400 3.399712 11 H 2.146547 1.082827 2.149833 3.395651 3.888847 12 H 1.079099 2.179378 3.414963 3.884593 3.414982 6 7 8 9 10 6 C 0.000000 7 F 1.268842 0.000000 8 H 2.141609 2.514435 0.000000 9 H 3.340530 4.389591 2.511536 0.000000 10 H 3.792286 5.061128 4.311790 2.472910 0.000000 11 H 3.340530 4.389591 4.967399 4.289339 2.472910 12 H 2.141609 2.514435 4.282068 4.967399 4.311790 11 12 11 H 0.000000 12 H 2.511536 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.225768 0.289486 2 6 0 0.000000 -1.207404 -1.108169 3 6 0 0.000000 0.000000 -1.799340 4 6 0 0.000000 1.207404 -1.108169 5 6 0 0.000000 1.225768 0.289486 6 6 0 -0.000000 -0.000000 0.910726 7 9 0 -0.000000 -0.000000 2.179568 8 1 0 -0.000000 2.141034 0.861101 9 1 0 0.000000 2.144669 -1.650432 10 1 0 0.000000 0.000000 -2.881560 11 1 0 -0.000000 -2.144669 -1.650432 12 1 0 -0.000000 -2.141034 0.861101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6429743 2.7252874 1.8377445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.3057748314 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.94D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -331.580352567 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0030 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 0.001911587 -0.000000000 0.027538923 2 6 -0.004597578 -0.000000000 -0.004357922 3 6 -0.000000000 0.000000000 0.001592438 4 6 0.004597578 -0.000000000 -0.004357922 5 6 -0.001911587 -0.000000000 0.027538923 6 6 0.000000000 0.000000000 0.042124224 7 9 -0.000000000 -0.000000000 -0.089512171 8 1 0.000418211 0.000000000 -0.001686908 9 1 0.000085517 0.000000000 0.001154270 10 1 -0.000000000 -0.000000000 0.000498782 11 1 -0.000085517 0.000000000 0.001154270 12 1 -0.000418211 0.000000000 -0.001686908 ------------------------------------------------------------------- Cartesian Forces: Max 0.089512171 RMS 0.017797265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089512171 RMS 0.013272643 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.25D-03 DEPred=-1.74D-02 R= 2.44D-01 Trust test= 2.44D-01 RLast= 4.24D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.21013 Eigenvalues --- 0.22000 0.22016 0.25000 0.33977 0.34760 Eigenvalues --- 0.34812 0.34813 0.34813 0.34888 0.37243 Eigenvalues --- 0.38411 0.40897 0.41790 0.41790 0.44127 RFO step: Lambda=-9.64520915D-03 EMin= 1.76466849D-02 Quartic linear search produced a step of -0.38572. Iteration 1 RMS(Cart)= 0.04100611 RMS(Int)= 0.00038402 Iteration 2 RMS(Cart)= 0.00054300 RMS(Int)= 0.00009543 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009543 ClnCor: largest displacement from symmetrization is 2.48D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64141 -0.00223 -0.01648 0.02933 0.01285 2.65427 R2 2.59688 0.01434 -0.02499 0.06862 0.04378 2.64065 R3 2.03920 0.00125 0.00029 0.00294 0.00323 2.04243 R4 2.62906 -0.00024 -0.00983 0.02080 0.01083 2.63988 R5 2.04625 0.00065 -0.00305 0.00758 0.00453 2.05078 R6 2.62906 -0.00024 -0.00983 0.02080 0.01083 2.63988 R7 2.04510 0.00050 -0.00186 0.00525 0.00340 2.04850 R8 2.64141 -0.00223 -0.01648 0.02933 0.01285 2.65427 R9 2.04625 0.00065 -0.00305 0.00758 0.00453 2.05078 R10 2.59688 0.01434 -0.02499 0.06862 0.04378 2.64065 R11 2.03920 0.00125 0.00029 0.00294 0.00323 2.04243 R12 2.39776 0.08951 0.15426 0.03022 0.18448 2.58224 A1 2.02674 0.01067 -0.00885 0.04703 0.03833 2.06508 A2 2.14220 -0.00410 0.00033 -0.01075 -0.01050 2.13170 A3 2.11424 -0.00657 0.00852 -0.03628 -0.02783 2.08641 A4 2.10385 0.00076 -0.00101 0.00107 -0.00009 2.10376 A5 2.08216 0.00060 -0.00429 0.01321 0.00900 2.09116 A6 2.09718 -0.00136 0.00530 -0.01429 -0.00891 2.08826 A7 2.10177 -0.00094 0.00003 -0.00646 -0.00672 2.09505 A8 2.09071 0.00047 -0.00002 0.00323 0.00336 2.09407 A9 2.09071 0.00047 -0.00002 0.00323 0.00336 2.09407 A10 2.10385 0.00076 -0.00101 0.00107 -0.00009 2.10376 A11 2.09718 -0.00136 0.00530 -0.01429 -0.00891 2.08826 A12 2.08216 0.00060 -0.00429 0.01321 0.00900 2.09116 A13 2.02674 0.01067 -0.00885 0.04703 0.03833 2.06508 A14 2.14220 -0.00410 0.00033 -0.01075 -0.01050 2.13170 A15 2.11424 -0.00657 0.00852 -0.03628 -0.02783 2.08641 A16 2.20342 -0.02192 0.01968 -0.08974 -0.06976 2.13366 A17 2.03988 0.01096 -0.00984 0.04487 0.03488 2.07476 A18 2.03988 0.01096 -0.00984 0.04487 0.03488 2.07476 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.089512 0.000450 NO RMS Force 0.013273 0.000300 NO Maximum Displacement 0.266156 0.001800 NO RMS Displacement 0.041011 0.001200 NO Predicted change in Energy=-1.214793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010010 -0.000000 -0.035788 2 6 0 0.023617 -0.000000 1.368723 3 6 0 1.233653 0.000000 2.066813 4 6 0 2.443689 0.000000 1.368723 5 6 0 2.457296 0.000000 -0.035788 6 6 0 1.233653 0.000000 -0.710585 7 9 0 1.233653 0.000000 -2.077048 8 1 0 3.378021 0.000000 -0.601833 9 1 0 3.379999 0.000000 1.917392 10 1 0 1.233653 0.000000 3.150830 11 1 0 -0.912693 -0.000000 1.917392 12 1 0 -0.910715 -0.000000 -0.601833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404577 0.000000 3 C 2.432742 1.396967 0.000000 4 C 2.809884 2.420072 1.396967 0.000000 5 C 2.447287 2.809884 2.432742 1.404577 0.000000 6 C 1.397374 2.405765 2.777397 2.405765 1.397374 7 F 2.379925 3.652058 4.143861 3.652058 2.379925 8 H 3.415247 3.890388 3.423446 2.180841 1.080806 9 H 3.895092 3.400932 2.151541 1.085226 2.160161 10 H 3.413479 2.154088 1.084018 2.154088 3.413479 11 H 2.160161 1.085226 2.151541 3.400932 3.895092 12 H 1.080806 2.180841 3.423446 3.890388 3.415247 6 7 8 9 10 6 C 0.000000 7 F 1.366463 0.000000 8 H 2.147124 2.602802 0.000000 9 H 3.393091 4.534573 2.519226 0.000000 10 H 3.861415 5.227878 4.322128 2.475514 0.000000 11 H 3.393091 4.534573 4.975613 4.292692 2.475514 12 H 2.147124 2.602802 4.288737 4.975613 4.322128 11 12 11 H 0.000000 12 H 2.519226 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.223643 0.260210 2 6 0 -0.000000 -1.210036 -1.144301 3 6 0 0.000000 0.000000 -1.842390 4 6 0 0.000000 1.210036 -1.144301 5 6 0 0.000000 1.223643 0.260210 6 6 0 0.000000 0.000000 0.935007 7 9 0 0.000000 0.000000 2.301470 8 1 0 0.000000 2.144368 0.826255 9 1 0 0.000000 2.146346 -1.692970 10 1 0 0.000000 0.000000 -2.926408 11 1 0 -0.000000 -2.146346 -1.692970 12 1 0 -0.000000 -2.144368 0.826255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6384994 2.5244933 1.7437666 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 267.6956488305 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.97D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -331.588121739 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0044 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 0.011128424 -0.000000000 0.004183487 2 6 0.003675068 -0.000000000 -0.007242918 3 6 0.000000000 0.000000000 -0.005449499 4 6 -0.003675068 -0.000000000 -0.007242918 5 6 -0.011128424 -0.000000000 0.004183487 6 6 0.000000000 0.000000000 0.005932199 7 9 0.000000000 -0.000000000 0.010022333 8 1 0.001007661 0.000000000 0.000016160 9 1 -0.000670303 0.000000000 -0.001773988 10 1 0.000000000 -0.000000000 -0.000870517 11 1 0.000670303 0.000000000 -0.001773988 12 1 -0.001007661 0.000000000 0.000016160 ------------------------------------------------------------------- Cartesian Forces: Max 0.011128424 RMS 0.004048099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012542608 RMS 0.003861731 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -7.77D-03 DEPred=-1.21D-02 R= 6.40D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7684D-01 Trust test= 6.40D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15267 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.17068 Eigenvalues --- 0.22000 0.22013 0.25000 0.34726 0.34812 Eigenvalues --- 0.34813 0.34813 0.34848 0.36258 0.38351 Eigenvalues --- 0.41000 0.41790 0.41790 0.47438 0.55082 RFO step: Lambda=-9.43301033D-04 EMin= 1.76466848D-02 Quartic linear search produced a step of -0.18658. Iteration 1 RMS(Cart)= 0.01293956 RMS(Int)= 0.00003920 Iteration 2 RMS(Cart)= 0.00005071 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 ClnCor: largest displacement from symmetrization is 2.59D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65427 -0.01218 -0.00240 -0.02028 -0.02268 2.63159 R2 2.64065 -0.01254 -0.00817 -0.01828 -0.02646 2.61419 R3 2.04243 0.00085 -0.00060 0.00187 0.00127 2.04370 R4 2.63988 -0.00551 -0.00202 -0.00875 -0.01075 2.62913 R5 2.05078 -0.00148 -0.00085 -0.00285 -0.00370 2.04708 R6 2.63988 -0.00551 -0.00202 -0.00875 -0.01075 2.62913 R7 2.04850 -0.00087 -0.00063 -0.00167 -0.00231 2.04619 R8 2.65427 -0.01218 -0.00240 -0.02028 -0.02268 2.63159 R9 2.05078 -0.00148 -0.00085 -0.00285 -0.00370 2.04708 R10 2.64065 -0.01254 -0.00817 -0.01828 -0.02646 2.61419 R11 2.04243 0.00085 -0.00060 0.00187 0.00127 2.04370 R12 2.58224 -0.01002 -0.03442 0.01679 -0.01763 2.56461 A1 2.06508 -0.00029 -0.00715 0.00048 -0.00669 2.05839 A2 2.13170 -0.00041 0.00196 -0.00295 -0.00098 2.13072 A3 2.08641 0.00070 0.00519 0.00247 0.00767 2.09408 A4 2.10376 -0.00088 0.00002 -0.00157 -0.00154 2.10222 A5 2.09116 -0.00078 -0.00168 -0.00471 -0.00640 2.08476 A6 2.08826 0.00166 0.00166 0.00629 0.00794 2.09620 A7 2.09505 -0.00087 0.00125 -0.00102 0.00027 2.09532 A8 2.09407 0.00043 -0.00063 0.00051 -0.00014 2.09393 A9 2.09407 0.00043 -0.00063 0.00051 -0.00014 2.09393 A10 2.10376 -0.00088 0.00002 -0.00157 -0.00154 2.10222 A11 2.08826 0.00166 0.00166 0.00629 0.00794 2.09620 A12 2.09116 -0.00078 -0.00168 -0.00471 -0.00640 2.08476 A13 2.06508 -0.00029 -0.00715 0.00048 -0.00669 2.05839 A14 2.13170 -0.00041 0.00196 -0.00295 -0.00098 2.13072 A15 2.08641 0.00070 0.00519 0.00247 0.00767 2.09408 A16 2.13366 0.00320 0.01302 0.00320 0.01618 2.14984 A17 2.07476 -0.00160 -0.00651 -0.00160 -0.00809 2.06667 A18 2.07476 -0.00160 -0.00651 -0.00160 -0.00809 2.06667 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012543 0.000450 NO RMS Force 0.003862 0.000300 NO Maximum Displacement 0.057582 0.001800 NO RMS Displacement 0.012945 0.001200 NO Predicted change in Energy=-7.499894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016908 -0.000000 -0.031230 2 6 0 0.028451 -0.000000 1.361300 3 6 0 1.233653 0.000000 2.056380 4 6 0 2.438855 0.000000 1.361300 5 6 0 2.450398 0.000000 -0.031230 6 6 0 1.233653 0.000000 -0.689443 7 9 0 1.233653 0.000000 -2.046577 8 1 0 3.371460 0.000000 -0.598009 9 1 0 3.377720 0.000000 1.901671 10 1 0 1.233653 -0.000000 3.139177 11 1 0 -0.910414 -0.000000 1.901671 12 1 0 -0.904154 -0.000000 -0.598009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392578 0.000000 3 C 2.416316 1.391276 0.000000 4 C 2.793737 2.410404 1.391276 0.000000 5 C 2.433491 2.793737 2.416316 1.392578 0.000000 6 C 1.383370 2.378668 2.745823 2.378668 1.383370 7 F 2.354165 3.614711 4.102957 3.614711 2.354165 8 H 3.402096 3.874867 3.408225 2.169941 1.081477 9 H 3.877005 3.392581 2.149642 1.083268 2.143836 10 H 3.395872 2.147873 1.082797 2.147873 3.395872 11 H 2.143836 1.083268 2.149642 3.392581 3.877005 12 H 1.081477 2.169941 3.408225 3.874867 3.402096 6 7 8 9 10 6 C 0.000000 7 F 1.357133 0.000000 8 H 2.139761 2.582357 0.000000 9 H 3.363168 4.492848 2.499687 0.000000 10 H 3.828620 5.185754 4.305435 2.475570 0.000000 11 H 3.363168 4.492848 4.958109 4.288135 2.475570 12 H 2.139761 2.582357 4.275614 4.958109 4.305435 11 12 11 H 0.000000 12 H 2.499687 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.216745 0.261025 2 6 0 0.000000 -1.205202 -1.131504 3 6 0 0.000000 0.000000 -1.826585 4 6 0 0.000000 1.205202 -1.131504 5 6 0 0.000000 1.216745 0.261025 6 6 0 -0.000000 -0.000000 0.919239 7 9 0 -0.000000 -0.000000 2.276372 8 1 0 -0.000000 2.137807 0.827804 9 1 0 0.000000 2.144067 -1.671875 10 1 0 0.000000 0.000000 -2.909382 11 1 0 -0.000000 -2.144067 -1.671875 12 1 0 -0.000000 -2.137807 0.827804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6867546 2.5778544 1.7737833 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6712167137 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.74D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (B1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -331.588928106 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0039 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 0.001867626 -0.000000000 0.002528497 2 6 -0.000803663 -0.000000000 -0.000883964 3 6 0.000000000 0.000000000 0.000807259 4 6 0.000803663 -0.000000000 -0.000883964 5 6 -0.001867626 -0.000000000 0.002528497 6 6 0.000000000 0.000000000 -0.004233244 7 9 -0.000000000 -0.000000000 0.000581387 8 1 0.000245835 0.000000000 -0.000320240 9 1 0.000010313 0.000000000 0.000055512 10 1 -0.000000000 -0.000000000 0.000084988 11 1 -0.000010313 0.000000000 0.000055512 12 1 -0.000245835 0.000000000 -0.000320240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233244 RMS 0.001078409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029631 RMS 0.000503614 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.06D-04 DEPred=-7.50D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 1.1383D+00 1.8546D-01 Trust test= 1.08D+00 RLast= 6.18D-02 DXMaxT set to 6.77D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15750 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.17356 Eigenvalues --- 0.22000 0.22026 0.25000 0.34708 0.34812 Eigenvalues --- 0.34813 0.34813 0.34838 0.36665 0.38337 Eigenvalues --- 0.41054 0.41790 0.41790 0.48314 0.51226 RFO step: Lambda=-7.53314017D-05 EMin= 1.76466849D-02 Quartic linear search produced a step of -0.03623. Iteration 1 RMS(Cart)= 0.00268878 RMS(Int)= 0.00000867 Iteration 2 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ClnCor: largest displacement from symmetrization is 6.29D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63159 -0.00039 0.00082 -0.00287 -0.00205 2.62954 R2 2.61419 0.00012 0.00096 -0.00022 0.00074 2.61493 R3 2.04370 0.00038 -0.00005 0.00141 0.00136 2.04506 R4 2.62913 0.00026 0.00039 0.00008 0.00046 2.62959 R5 2.04708 0.00004 0.00013 -0.00005 0.00008 2.04716 R6 2.62913 0.00026 0.00039 0.00008 0.00046 2.62959 R7 2.04619 0.00008 0.00008 0.00017 0.00025 2.04644 R8 2.63159 -0.00039 0.00082 -0.00287 -0.00205 2.62954 R9 2.04708 0.00004 0.00013 -0.00005 0.00008 2.04716 R10 2.61419 0.00012 0.00096 -0.00022 0.00074 2.61493 R11 2.04370 0.00038 -0.00005 0.00141 0.00136 2.04506 R12 2.56461 -0.00058 0.00064 -0.00559 -0.00495 2.55966 A1 2.05839 0.00138 0.00024 0.00753 0.00778 2.06616 A2 2.13072 -0.00054 0.00004 -0.00271 -0.00267 2.12805 A3 2.09408 -0.00084 -0.00028 -0.00483 -0.00511 2.08898 A4 2.10222 -0.00004 0.00006 -0.00036 -0.00031 2.10191 A5 2.08476 0.00006 0.00023 0.00019 0.00043 2.08519 A6 2.09620 -0.00002 -0.00029 0.00017 -0.00012 2.09608 A7 2.09532 -0.00065 -0.00001 -0.00317 -0.00318 2.09214 A8 2.09393 0.00032 0.00000 0.00158 0.00159 2.09552 A9 2.09393 0.00032 0.00000 0.00158 0.00159 2.09552 A10 2.10222 -0.00004 0.00006 -0.00036 -0.00031 2.10191 A11 2.09620 -0.00002 -0.00029 0.00017 -0.00012 2.09608 A12 2.08476 0.00006 0.00023 0.00019 0.00043 2.08519 A13 2.05839 0.00138 0.00024 0.00753 0.00778 2.06616 A14 2.13072 -0.00054 0.00004 -0.00271 -0.00267 2.12805 A15 2.09408 -0.00084 -0.00028 -0.00483 -0.00511 2.08898 A16 2.14984 -0.00203 -0.00059 -0.01118 -0.01176 2.13808 A17 2.06667 0.00101 0.00029 0.00559 0.00588 2.07255 A18 2.06667 0.00101 0.00029 0.00559 0.00588 2.07255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.011289 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-3.899251D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020456 -0.000000 -0.029875 2 6 0 0.029347 -0.000000 1.361592 3 6 0 1.233653 -0.000000 2.058712 4 6 0 2.437959 0.000000 1.361592 5 6 0 2.446850 0.000000 -0.029875 6 6 0 1.233653 0.000000 -0.695418 7 9 0 1.233653 0.000000 -2.049931 8 1 0 3.368965 0.000000 -0.596319 9 1 0 3.377655 0.000000 1.900600 10 1 0 1.233653 -0.000000 3.141641 11 1 0 -0.910349 -0.000000 1.900600 12 1 0 -0.901659 -0.000000 -0.596319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391495 0.000000 3 C 2.415376 1.391520 0.000000 4 C 2.789354 2.408611 1.391520 0.000000 5 C 2.426394 2.789354 2.415376 1.391495 0.000000 6 C 1.383761 2.383619 2.754130 2.383619 1.383761 7 F 2.356369 3.617850 4.108643 3.617850 2.356369 8 H 3.396081 3.871234 3.407161 2.167991 1.082199 9 H 3.872663 3.391415 2.149825 1.083310 2.143159 10 H 3.395639 2.149169 1.082929 2.149169 3.395639 11 H 2.143159 1.083310 2.149825 3.391415 3.872663 12 H 1.082199 2.167991 3.407161 3.871234 3.396081 6 7 8 9 10 6 C 0.000000 7 F 1.354514 0.000000 8 H 2.137610 2.583127 0.000000 9 H 3.366905 4.494824 2.496933 0.000000 10 H 3.837059 5.191572 4.304869 2.477283 0.000000 11 H 3.366905 4.494824 4.954506 4.288005 2.477283 12 H 2.137610 2.583127 4.270623 4.954506 4.304869 11 12 11 H 0.000000 12 H 2.496933 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.213197 0.259099 2 6 0 -0.000000 -1.204306 -1.132368 3 6 0 0.000000 -0.000000 -1.829488 4 6 0 0.000000 1.204306 -1.132368 5 6 0 0.000000 1.213197 0.259099 6 6 0 -0.000000 0.000000 0.924641 7 9 0 -0.000000 0.000000 2.279155 8 1 0 0.000000 2.135312 0.825542 9 1 0 0.000000 2.144002 -1.671376 10 1 0 0.000000 -0.000000 -2.912417 11 1 0 -0.000000 -2.144002 -1.671376 12 1 0 -0.000000 -2.135312 0.825542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7047812 2.5710841 1.7723189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6783066900 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) 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) = -331.588963693 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0038 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 -0.000078110 -0.000000000 -0.000228151 2 6 -0.000160339 -0.000000000 0.000000328 3 6 -0.000000000 0.000000000 0.000295869 4 6 0.000160339 -0.000000000 0.000000328 5 6 0.000078110 -0.000000000 -0.000228151 6 6 -0.000000000 0.000000000 0.000413114 7 9 -0.000000000 -0.000000000 -0.000106126 8 1 0.000156678 0.000000000 0.000023829 9 1 0.000023154 0.000000000 -0.000077678 10 1 -0.000000000 -0.000000000 -0.000039514 11 1 -0.000023154 0.000000000 -0.000077678 12 1 -0.000156678 0.000000000 0.000023829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413114 RMS 0.000118101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271145 RMS 0.000083847 Search for a local minimum. Step number 7 out of a maximum of 64 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 3 4 5 6 7 DE= -3.56D-05 DEPred=-3.90D-05 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.1383D+00 6.3552D-02 Trust test= 9.13D-01 RLast= 2.12D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15757 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.18883 Eigenvalues --- 0.22000 0.22008 0.25000 0.34556 0.34813 Eigenvalues --- 0.34813 0.34816 0.34850 0.36554 0.38314 Eigenvalues --- 0.40977 0.41790 0.41790 0.48121 0.51366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.37311564D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92471 0.07529 Iteration 1 RMS(Cart)= 0.00042456 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 5.50D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 0.00005 0.00015 -0.00002 0.00013 2.62967 R2 2.61493 0.00008 -0.00006 0.00013 0.00008 2.61501 R3 2.04506 0.00012 -0.00010 0.00042 0.00031 2.04537 R4 2.62959 0.00027 -0.00003 0.00065 0.00061 2.63020 R5 2.04716 -0.00002 -0.00001 -0.00005 -0.00005 2.04711 R6 2.62959 0.00027 -0.00003 0.00065 0.00061 2.63020 R7 2.04644 -0.00004 -0.00002 -0.00009 -0.00011 2.04633 R8 2.62954 0.00005 0.00015 -0.00002 0.00013 2.62967 R9 2.04716 -0.00002 -0.00001 -0.00005 -0.00005 2.04711 R10 2.61493 0.00008 -0.00006 0.00013 0.00008 2.61501 R11 2.04506 0.00012 -0.00010 0.00042 0.00031 2.04537 R12 2.55966 0.00011 0.00037 0.00013 0.00050 2.56016 A1 2.06616 -0.00010 -0.00059 0.00006 -0.00053 2.06563 A2 2.12805 -0.00005 0.00020 -0.00056 -0.00036 2.12769 A3 2.08898 0.00016 0.00038 0.00050 0.00089 2.08986 A4 2.10191 0.00001 0.00002 0.00006 0.00008 2.10200 A5 2.08519 -0.00009 -0.00003 -0.00048 -0.00052 2.08467 A6 2.09608 0.00008 0.00001 0.00042 0.00043 2.09652 A7 2.09214 -0.00003 0.00024 -0.00029 -0.00005 2.09209 A8 2.09552 0.00001 -0.00012 0.00014 0.00002 2.09555 A9 2.09552 0.00001 -0.00012 0.00014 0.00002 2.09555 A10 2.10191 0.00001 0.00002 0.00006 0.00008 2.10200 A11 2.09608 0.00008 0.00001 0.00042 0.00043 2.09652 A12 2.08519 -0.00009 -0.00003 -0.00048 -0.00052 2.08467 A13 2.06616 -0.00010 -0.00059 0.00006 -0.00053 2.06563 A14 2.12805 -0.00005 0.00020 -0.00056 -0.00036 2.12769 A15 2.08898 0.00016 0.00038 0.00050 0.00089 2.08986 A16 2.13808 0.00021 0.00089 0.00005 0.00094 2.13902 A17 2.07255 -0.00011 -0.00044 -0.00003 -0.00047 2.07208 A18 2.07255 -0.00011 -0.00044 -0.00003 -0.00047 2.07208 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-6.865666D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0822 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3915 -DE/DX = 0.0003 ! ! R5 R(2,11) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3915 -DE/DX = 0.0003 ! ! R7 R(3,10) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3838 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0822 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.3545 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3824 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 121.928 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 119.6895 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 120.4308 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4724 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 120.0968 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 119.8706 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0647 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4308 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0968 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 119.4724 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 118.3824 -DE/DX = -0.0001 ! ! A14 A(4,5,8) 121.928 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.6895 -DE/DX = 0.0002 ! ! A16 A(1,6,5) 122.5029 -DE/DX = 0.0002 ! ! A17 A(1,6,7) 118.7485 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.7485 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020456 -0.000000 -0.029875 2 6 0 0.029347 -0.000000 1.361592 3 6 0 1.233653 0.000000 2.058712 4 6 0 2.437959 0.000000 1.361592 5 6 0 2.446850 0.000000 -0.029875 6 6 0 1.233653 0.000000 -0.695418 7 9 0 1.233653 0.000000 -2.049931 8 1 0 3.368965 0.000000 -0.596319 9 1 0 3.377655 0.000000 1.900600 10 1 0 1.233653 -0.000000 3.141641 11 1 0 -0.910349 -0.000000 1.900600 12 1 0 -0.901659 -0.000000 -0.596319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391495 0.000000 3 C 2.415376 1.391520 0.000000 4 C 2.789354 2.408611 1.391520 0.000000 5 C 2.426394 2.789354 2.415376 1.391495 0.000000 6 C 1.383761 2.383619 2.754130 2.383619 1.383761 7 F 2.356369 3.617850 4.108643 3.617850 2.356369 8 H 3.396081 3.871234 3.407161 2.167991 1.082199 9 H 3.872663 3.391415 2.149825 1.083310 2.143159 10 H 3.395639 2.149169 1.082929 2.149169 3.395639 11 H 2.143159 1.083310 2.149825 3.391415 3.872663 12 H 1.082199 2.167991 3.407161 3.871234 3.396081 6 7 8 9 10 6 C 0.000000 7 F 1.354514 0.000000 8 H 2.137610 2.583127 0.000000 9 H 3.366905 4.494824 2.496933 0.000000 10 H 3.837059 5.191572 4.304869 2.477283 0.000000 11 H 3.366905 4.494824 4.954506 4.288005 2.477283 12 H 2.137610 2.583127 4.270623 4.954506 4.304869 11 12 11 H 0.000000 12 H 2.496933 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.213197 0.259099 2 6 0 -0.000000 -1.204306 -1.132368 3 6 0 -0.000000 -0.000000 -1.829488 4 6 0 0.000000 1.204306 -1.132368 5 6 0 0.000000 1.213197 0.259099 6 6 0 0.000000 0.000000 0.924641 7 9 0 0.000000 0.000000 2.279155 8 1 0 0.000000 2.135312 0.825542 9 1 0 -0.000000 2.144002 -1.671376 10 1 0 -0.000000 -0.000000 -2.912417 11 1 0 -0.000000 -2.144002 -1.671376 12 1 0 -0.000000 -2.135312 0.825542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7047812 2.5710841 1.7723189 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.69251 -10.26396 -10.19007 -10.19006 -10.18724 Alpha occ. eigenvalues -- -10.18723 -10.18318 -1.22994 -0.87470 -0.76866 Alpha occ. eigenvalues -- -0.75954 -0.63453 -0.62296 -0.55660 -0.50679 Alpha occ. eigenvalues -- -0.49863 -0.47392 -0.45718 -0.44338 -0.40990 Alpha occ. eigenvalues -- -0.38337 -0.37425 -0.35885 -0.27306 -0.25909 Alpha virt. eigenvalues -- -0.02941 -0.01765 0.00272 0.01990 0.02522 Alpha virt. eigenvalues -- 0.03774 0.04695 0.05786 0.06498 0.08386 Alpha virt. eigenvalues -- 0.08488 0.08814 0.09918 0.12420 0.12653 Alpha virt. eigenvalues -- 0.13657 0.13769 0.13933 0.14415 0.14558 Alpha virt. eigenvalues -- 0.15013 0.18269 0.18996 0.19254 0.20093 Alpha virt. eigenvalues -- 0.20189 0.20757 0.20967 0.21880 0.22369 Alpha virt. eigenvalues -- 0.22842 0.26235 0.26782 0.29679 0.30448 Alpha virt. eigenvalues -- 0.30846 0.32958 0.34454 0.35686 0.37561 Alpha virt. eigenvalues -- 0.39058 0.44014 0.47424 0.47836 0.48838 Alpha virt. eigenvalues -- 0.50585 0.51011 0.51712 0.52536 0.53527 Alpha virt. eigenvalues -- 0.54212 0.55372 0.57373 0.59813 0.60963 Alpha virt. eigenvalues -- 0.61090 0.62788 0.63393 0.64441 0.66498 Alpha virt. eigenvalues -- 0.68648 0.70131 0.71350 0.74949 0.75113 Alpha virt. eigenvalues -- 0.76459 0.77966 0.79230 0.80541 0.81422 Alpha virt. eigenvalues -- 0.81795 0.82347 0.83322 0.86928 0.87829 Alpha virt. eigenvalues -- 0.89069 0.99399 0.99587 1.09216 1.10863 Alpha virt. eigenvalues -- 1.12681 1.14314 1.19910 1.20231 1.22372 Alpha virt. eigenvalues -- 1.29056 1.29143 1.30487 1.30852 1.31845 Alpha virt. eigenvalues -- 1.33212 1.34177 1.36712 1.39334 1.45768 Alpha virt. eigenvalues -- 1.47200 1.50415 1.50671 1.53819 1.54159 Alpha virt. eigenvalues -- 1.54666 1.59018 1.65499 1.66134 1.72962 Alpha virt. eigenvalues -- 1.76701 1.85240 1.85853 1.97694 2.04486 Alpha virt. eigenvalues -- 2.04720 2.12391 2.12604 2.17985 2.23225 Alpha virt. eigenvalues -- 2.32753 2.33961 2.39305 2.42567 2.53383 Alpha virt. eigenvalues -- 2.61264 2.63021 2.66010 2.71877 2.72584 Alpha virt. eigenvalues -- 2.74187 2.75883 2.77380 2.82294 2.82658 Alpha virt. eigenvalues -- 2.83202 2.86507 2.87122 2.93279 2.97561 Alpha virt. eigenvalues -- 3.03337 3.08213 3.08634 3.10582 3.12737 Alpha virt. eigenvalues -- 3.17965 3.20472 3.25330 3.26846 3.27559 Alpha virt. eigenvalues -- 3.28166 3.28663 3.33424 3.39010 3.40398 Alpha virt. eigenvalues -- 3.41056 3.42414 3.43304 3.54571 3.55893 Alpha virt. eigenvalues -- 3.56011 3.58326 3.58785 3.59135 3.64478 Alpha virt. eigenvalues -- 3.70247 3.72705 3.74350 3.76109 3.78811 Alpha virt. eigenvalues -- 3.82909 3.86816 3.86872 3.92595 3.93114 Alpha virt. eigenvalues -- 3.95468 4.00969 4.09500 4.50928 4.51728 Alpha virt. eigenvalues -- 4.63242 4.80617 4.81443 5.27640 6.32629 Alpha virt. eigenvalues -- 6.47991 6.74966 9.08173 9.13735 9.26152 Alpha virt. eigenvalues -- 9.51862 9.72772 23.59025 23.98256 23.99493 Alpha virt. eigenvalues -- 24.05101 24.09118 24.12400 66.85366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.328670 0.350638 0.249561 -0.436806 -0.423869 -0.253335 2 C 0.350638 5.129885 0.320057 0.158114 -0.436806 0.232757 3 C 0.249561 0.320057 5.155161 0.320057 0.249561 -0.500433 4 C -0.436806 0.158114 0.320057 5.129885 0.350638 0.232757 5 C -0.423869 -0.436806 0.249561 0.350638 6.328670 -0.253335 6 C -0.253335 0.232757 -0.500433 0.232757 -0.253335 6.049609 7 F -0.293639 0.012754 -0.038661 0.012754 -0.293639 0.583461 8 H 0.037353 -0.011549 0.029821 -0.075250 0.465232 -0.102339 9 H -0.009106 0.027247 -0.061990 0.426123 -0.056203 0.009006 10 H 0.028126 -0.072156 0.431308 -0.072156 0.028126 -0.005273 11 H -0.056203 0.426123 -0.061990 0.027247 -0.009106 0.009006 12 H 0.465232 -0.075250 0.029821 -0.011549 0.037353 -0.102339 7 8 9 10 11 12 1 C -0.293639 0.037353 -0.009106 0.028126 -0.056203 0.465232 2 C 0.012754 -0.011549 0.027247 -0.072156 0.426123 -0.075250 3 C -0.038661 0.029821 -0.061990 0.431308 -0.061990 0.029821 4 C 0.012754 -0.075250 0.426123 -0.072156 0.027247 -0.011549 5 C -0.293639 0.465232 -0.056203 0.028126 -0.009106 0.037353 6 C 0.583461 -0.102339 0.009006 -0.005273 0.009006 -0.102339 7 F 9.363014 0.000225 -0.000434 0.000122 -0.000434 0.000225 8 H 0.000225 0.562440 -0.005813 -0.000372 0.000103 -0.000317 9 H -0.000434 -0.005813 0.588420 -0.005601 -0.000439 0.000103 10 H 0.000122 -0.000372 -0.005601 0.587717 -0.005601 -0.000372 11 H -0.000434 0.000103 -0.000439 -0.005601 0.588420 -0.005813 12 H 0.000225 -0.000317 0.000103 -0.000372 -0.005813 0.562440 Mulliken charges: 1 1 C 0.013378 2 C -0.061814 3 C -0.122271 4 C -0.061814 5 C 0.013378 6 C 0.100455 7 F -0.345749 8 H 0.100465 9 H 0.088688 10 H 0.086131 11 H 0.088688 12 H 0.100465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113843 2 C 0.026874 3 C -0.036140 4 C 0.026874 5 C 0.113843 6 C 0.100455 7 F -0.345749 Electronic spatial extent (au): = 649.1582 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.6393 Tot= 1.6393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5022 YY= -34.6512 ZZ= -41.0433 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7699 YY= 5.0811 ZZ= -1.3111 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.6097 XYY= -0.0000 XXY= -0.0000 XXZ= 8.8667 XZZ= -0.0000 YZZ= 0.0000 YYZ= 4.8232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.8995 YYYY= -269.0158 ZZZZ= -480.6501 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.6443 XXZZ= -93.9010 YYZZ= -118.3652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.696783066900D+02 E-N=-1.315169442260D+03 KE= 3.303193810860D+02 Symmetry A1 KE= 2.325582134497D+02 Symmetry A2 KE= 2.243119961601D+00 Symmetry B1 KE= 1.059609287850D+01 Symmetry B2 KE= 8.492195479620D+01 B after Tr= 0.000000 0.000000 -0.126411 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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,1,B5,2,A4,3,D3,0 F,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39149477 B2=1.39152047 B3=1.39152047 B4=1.39149477 B5=1.38376088 B6=1.35451368 B7=1.08219857 B8=1.08330974 B9=1.08292888 B10=1.08330974 B11=1.08219857 A1=120.43082617 A2=119.87058328 A3=120.43082617 A4=118.38242828 A5=118.74854609 A6=119.68954944 A7=119.47236984 A8=120.06470836 A9=119.47236984 A10=121.92802228 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5F1\BESSELMAN\03-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5F fluo robenzene\\0,1\C,0.0204559269,0.,-0.0298748482\C,0.0293474641,0.,1.361 5915157\C,1.2336529999,0.,2.0587123067\C,2.4379585358,0.,1.3615915157\ C,2.446850073,0.,-0.0298748482\C,1.2336529999,0.,-0.6954175035\F,1.233 6529999,0.,-2.0499311803\H,3.3689645727,0.,-0.5963186655\H,3.377655446 7,0.,1.9005995995\H,1.2336529999,0.,3.1416411893\H,-0.9103494468,0.,1. 9005995995\H,-0.9016585728,0.,-0.5963186655\\Version=ES64L-G16RevC.01\ State=1-A1\HF=-331.5889637\RMSD=9.318e-09\RMSF=1.181e-04\Dipole=0.,0., 0.6449604\Quadrupole=3.7776455,-2.8028573,-0.9747882,0.,0.,0.\PG=C02V [C2(H1C1C1F1),SGV(C4H4)]\\@ The archive entry for this job was punched. ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 6 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 40.7 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:42:44 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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-1704971/146412/Gau-2717358.chk" ------------------- C6H5F fluorobenzene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0204559269,0.,-0.0298748482 C,0,0.0293474641,0.,1.3615915157 C,0,1.2336529999,0.,2.0587123067 C,0,2.4379585358,0.,1.3615915157 C,0,2.446850073,0.,-0.0298748482 C,0,1.2336529999,0.,-0.6954175035 F,0,1.2336529999,0.,-2.0499311803 H,0,3.3689645727,0.,-0.5963186655 H,0,3.3776554467,0.,1.9005995995 H,0,1.2336529999,0.,3.1416411893 H,0,-0.9103494468,0.,1.9005995995 H,0,-0.9016585728,0.,-0.5963186655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3838 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0822 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3915 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3915 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3838 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3545 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.3824 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 121.928 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.6895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4308 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.4724 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0968 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.8706 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0647 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0647 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4308 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.0968 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.4724 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.3824 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.928 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.6895 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.5029 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 118.7485 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.7485 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 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 0.020456 -0.000000 -0.029875 2 6 0 0.029347 -0.000000 1.361592 3 6 0 1.233653 -0.000000 2.058712 4 6 0 2.437959 0.000000 1.361592 5 6 0 2.446850 0.000000 -0.029875 6 6 0 1.233653 0.000000 -0.695418 7 9 0 1.233653 0.000000 -2.049931 8 1 0 3.368965 0.000000 -0.596319 9 1 0 3.377655 0.000000 1.900600 10 1 0 1.233653 -0.000000 3.141641 11 1 0 -0.910349 -0.000000 1.900600 12 1 0 -0.901659 -0.000000 -0.596319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391495 0.000000 3 C 2.415376 1.391520 0.000000 4 C 2.789354 2.408611 1.391520 0.000000 5 C 2.426394 2.789354 2.415376 1.391495 0.000000 6 C 1.383761 2.383619 2.754130 2.383619 1.383761 7 F 2.356369 3.617850 4.108643 3.617850 2.356369 8 H 3.396081 3.871234 3.407161 2.167991 1.082199 9 H 3.872663 3.391415 2.149825 1.083310 2.143159 10 H 3.395639 2.149169 1.082929 2.149169 3.395639 11 H 2.143159 1.083310 2.149825 3.391415 3.872663 12 H 1.082199 2.167991 3.407161 3.871234 3.396081 6 7 8 9 10 6 C 0.000000 7 F 1.354514 0.000000 8 H 2.137610 2.583127 0.000000 9 H 3.366905 4.494824 2.496933 0.000000 10 H 3.837059 5.191572 4.304869 2.477283 0.000000 11 H 3.366905 4.494824 4.954506 4.288005 2.477283 12 H 2.137610 2.583127 4.270623 4.954506 4.304869 11 12 11 H 0.000000 12 H 2.496933 0.000000 Stoichiometry C6H5F Framework group C2V[C2(HCCF),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -1.213197 0.259099 2 6 0 -0.000000 -1.204306 -1.132368 3 6 0 0.000000 0.000000 -1.829488 4 6 0 0.000000 1.204306 -1.132368 5 6 0 0.000000 1.213197 0.259099 6 6 0 -0.000000 -0.000000 0.924641 7 9 0 -0.000000 -0.000000 2.279155 8 1 0 0.000000 2.135312 0.825542 9 1 0 0.000000 2.144002 -1.671376 10 1 0 0.000000 0.000000 -2.912417 11 1 0 -0.000000 -2.144002 -1.671376 12 1 0 -0.000000 -2.135312 0.825542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7047812 2.5710841 1.7723189 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 101 symmetry adapted cartesian basis functions of A1 symmetry. There are 24 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 71 symmetry adapted cartesian basis functions of B2 symmetry. There are 91 symmetry adapted basis functions of A1 symmetry. There are 24 symmetry adapted basis functions of A2 symmetry. There are 37 symmetry adapted basis functions of B1 symmetry. There are 67 symmetry adapted basis functions of B2 symmetry. 219 basis functions, 334 primitive gaussians, 233 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 269.6783066900 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 219 RedAO= T EigKep= 3.69D-06 NBF= 91 24 37 67 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 91 24 37 67 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146412/Gau-2717358.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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) 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) = -331.588963693 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 219 NBasis= 219 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 219 NOA= 25 NOB= 25 NVA= 194 NVB= 194 **** Warning!!: The largest alpha MO coefficient is 0.14997938D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.80D-14 3.70D-09 XBig12= 9.80D+01 6.17D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.80D-14 3.70D-09 XBig12= 2.70D+01 1.33D+00. 27 vectors produced by pass 2 Test12= 1.80D-14 3.70D-09 XBig12= 7.21D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 1.80D-14 3.70D-09 XBig12= 7.53D-03 1.27D-02. 27 vectors produced by pass 4 Test12= 1.80D-14 3.70D-09 XBig12= 3.29D-05 7.60D-04. 26 vectors produced by pass 5 Test12= 1.80D-14 3.70D-09 XBig12= 8.07D-08 3.95D-05. 13 vectors produced by pass 6 Test12= 1.80D-14 3.70D-09 XBig12= 1.54D-10 1.51D-06. 3 vectors produced by pass 7 Test12= 1.80D-14 3.70D-09 XBig12= 1.54D-13 6.05D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 177 with 27 vectors. Isotropic polarizability for W= 0.000000 67.34 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 (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.69251 -10.26396 -10.19007 -10.19006 -10.18724 Alpha occ. eigenvalues -- -10.18723 -10.18318 -1.22994 -0.87470 -0.76866 Alpha occ. eigenvalues -- -0.75954 -0.63453 -0.62296 -0.55660 -0.50679 Alpha occ. eigenvalues -- -0.49863 -0.47392 -0.45718 -0.44338 -0.40990 Alpha occ. eigenvalues -- -0.38337 -0.37425 -0.35885 -0.27306 -0.25909 Alpha virt. eigenvalues -- -0.02941 -0.01765 0.00272 0.01990 0.02522 Alpha virt. eigenvalues -- 0.03774 0.04695 0.05786 0.06498 0.08386 Alpha virt. eigenvalues -- 0.08488 0.08814 0.09918 0.12420 0.12653 Alpha virt. eigenvalues -- 0.13657 0.13769 0.13933 0.14415 0.14558 Alpha virt. eigenvalues -- 0.15013 0.18269 0.18996 0.19254 0.20093 Alpha virt. eigenvalues -- 0.20189 0.20757 0.20967 0.21880 0.22369 Alpha virt. eigenvalues -- 0.22842 0.26235 0.26782 0.29679 0.30448 Alpha virt. eigenvalues -- 0.30846 0.32958 0.34454 0.35686 0.37561 Alpha virt. eigenvalues -- 0.39058 0.44014 0.47424 0.47836 0.48838 Alpha virt. eigenvalues -- 0.50585 0.51011 0.51712 0.52536 0.53527 Alpha virt. eigenvalues -- 0.54212 0.55372 0.57373 0.59813 0.60963 Alpha virt. eigenvalues -- 0.61090 0.62788 0.63393 0.64441 0.66498 Alpha virt. eigenvalues -- 0.68648 0.70131 0.71350 0.74949 0.75114 Alpha virt. eigenvalues -- 0.76459 0.77966 0.79230 0.80541 0.81422 Alpha virt. eigenvalues -- 0.81795 0.82347 0.83322 0.86928 0.87829 Alpha virt. eigenvalues -- 0.89069 0.99399 0.99587 1.09216 1.10863 Alpha virt. eigenvalues -- 1.12681 1.14314 1.19910 1.20231 1.22372 Alpha virt. eigenvalues -- 1.29056 1.29143 1.30487 1.30852 1.31845 Alpha virt. eigenvalues -- 1.33212 1.34177 1.36712 1.39334 1.45768 Alpha virt. eigenvalues -- 1.47200 1.50415 1.50671 1.53819 1.54159 Alpha virt. eigenvalues -- 1.54666 1.59018 1.65499 1.66134 1.72962 Alpha virt. eigenvalues -- 1.76701 1.85240 1.85853 1.97694 2.04486 Alpha virt. eigenvalues -- 2.04720 2.12391 2.12604 2.17985 2.23225 Alpha virt. eigenvalues -- 2.32753 2.33961 2.39305 2.42567 2.53383 Alpha virt. eigenvalues -- 2.61264 2.63021 2.66010 2.71877 2.72584 Alpha virt. eigenvalues -- 2.74187 2.75883 2.77380 2.82294 2.82658 Alpha virt. eigenvalues -- 2.83202 2.86507 2.87122 2.93279 2.97561 Alpha virt. eigenvalues -- 3.03337 3.08213 3.08634 3.10582 3.12737 Alpha virt. eigenvalues -- 3.17965 3.20472 3.25330 3.26846 3.27559 Alpha virt. eigenvalues -- 3.28166 3.28663 3.33424 3.39010 3.40398 Alpha virt. eigenvalues -- 3.41056 3.42414 3.43304 3.54571 3.55893 Alpha virt. eigenvalues -- 3.56011 3.58326 3.58785 3.59135 3.64478 Alpha virt. eigenvalues -- 3.70247 3.72705 3.74350 3.76109 3.78811 Alpha virt. eigenvalues -- 3.82909 3.86816 3.86872 3.92595 3.93114 Alpha virt. eigenvalues -- 3.95468 4.00969 4.09500 4.50928 4.51728 Alpha virt. eigenvalues -- 4.63242 4.80617 4.81443 5.27640 6.32629 Alpha virt. eigenvalues -- 6.47991 6.74966 9.08174 9.13735 9.26152 Alpha virt. eigenvalues -- 9.51862 9.72772 23.59025 23.98256 23.99493 Alpha virt. eigenvalues -- 24.05101 24.09118 24.12400 66.85366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.328669 0.350638 0.249561 -0.436806 -0.423869 -0.253335 2 C 0.350638 5.129886 0.320056 0.158114 -0.436806 0.232757 3 C 0.249561 0.320056 5.155162 0.320056 0.249561 -0.500433 4 C -0.436806 0.158114 0.320056 5.129886 0.350638 0.232757 5 C -0.423869 -0.436806 0.249561 0.350638 6.328669 -0.253335 6 C -0.253335 0.232757 -0.500433 0.232757 -0.253335 6.049610 7 F -0.293639 0.012754 -0.038661 0.012754 -0.293639 0.583461 8 H 0.037353 -0.011549 0.029821 -0.075250 0.465232 -0.102339 9 H -0.009106 0.027247 -0.061990 0.426123 -0.056203 0.009006 10 H 0.028126 -0.072156 0.431308 -0.072156 0.028126 -0.005273 11 H -0.056203 0.426123 -0.061990 0.027247 -0.009106 0.009006 12 H 0.465232 -0.075250 0.029821 -0.011549 0.037353 -0.102339 7 8 9 10 11 12 1 C -0.293639 0.037353 -0.009106 0.028126 -0.056203 0.465232 2 C 0.012754 -0.011549 0.027247 -0.072156 0.426123 -0.075250 3 C -0.038661 0.029821 -0.061990 0.431308 -0.061990 0.029821 4 C 0.012754 -0.075250 0.426123 -0.072156 0.027247 -0.011549 5 C -0.293639 0.465232 -0.056203 0.028126 -0.009106 0.037353 6 C 0.583461 -0.102339 0.009006 -0.005273 0.009006 -0.102339 7 F 9.363014 0.000225 -0.000434 0.000122 -0.000434 0.000225 8 H 0.000225 0.562440 -0.005813 -0.000372 0.000103 -0.000317 9 H -0.000434 -0.005813 0.588420 -0.005601 -0.000439 0.000103 10 H 0.000122 -0.000372 -0.005601 0.587717 -0.005601 -0.000372 11 H -0.000434 0.000103 -0.000439 -0.005601 0.588420 -0.005813 12 H 0.000225 -0.000317 0.000103 -0.000372 -0.005813 0.562440 Mulliken charges: 1 1 C 0.013380 2 C -0.061815 3 C -0.122272 4 C -0.061815 5 C 0.013380 6 C 0.100454 7 F -0.345749 8 H 0.100465 9 H 0.088688 10 H 0.086131 11 H 0.088688 12 H 0.100465 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113845 2 C 0.026873 3 C -0.036141 4 C 0.026873 5 C 0.113845 6 C 0.100454 7 F -0.345749 APT charges: 1 1 C -0.116799 2 C 0.022870 3 C -0.087795 4 C 0.022870 5 C -0.116799 6 C 0.588211 7 F -0.561179 8 H 0.065151 9 H 0.039406 10 H 0.039508 11 H 0.039406 12 H 0.065151 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051648 2 C 0.062276 3 C -0.048287 4 C 0.062276 5 C -0.051648 6 C 0.588211 7 F -0.561179 Electronic spatial extent (au): = 649.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.6393 Tot= 1.6393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.5022 YY= -34.6512 ZZ= -41.0434 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7699 YY= 5.0811 ZZ= -1.3111 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -1.6096 XYY= -0.0000 XXY= 0.0000 XXZ= 8.8667 XZZ= -0.0000 YZZ= 0.0000 YYZ= 4.8232 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.8995 YYYY= -269.0158 ZZZZ= -480.6502 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -64.6443 XXZZ= -93.9011 YYZZ= -118.3652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 2.696783066900D+02 E-N=-1.315169437754D+03 KE= 3.303193800016D+02 Symmetry A1 KE= 2.325582131882D+02 Symmetry A2 KE= 2.243119762578D+00 Symmetry B1 KE= 1.059609284862D+01 Symmetry B2 KE= 8.492195420217D+01 Exact polarizability: 41.890 0.000 78.745 -0.000 -0.000 81.376 Approx polarizability: 63.276 0.000 129.015 -0.000 -0.000 133.217 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 --- -16.3680 -8.8466 -5.8420 0.0001 0.0007 0.0011 Low frequencies --- 236.6585 404.6560 424.3351 Diagonal vibrational polarizability: 5.8426408 0.6593900 5.5051400 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 B1 B2 A2 Frequencies -- 236.6584 404.6560 424.3351 Red. masses -- 5.3090 6.1524 2.9624 Frc consts -- 0.1752 0.5936 0.3143 IR Inten -- 0.0846 2.0605 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 -0.00 0.00 0.00 -0.24 -0.07 0.21 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.03 -0.12 -0.21 0.00 -0.00 3 6 0.28 0.00 0.00 -0.00 0.10 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.03 0.12 0.21 -0.00 -0.00 5 6 -0.28 -0.00 -0.00 -0.00 -0.24 0.07 -0.21 0.00 -0.00 6 6 -0.17 -0.00 0.00 -0.00 -0.25 0.00 -0.00 0.00 0.00 7 9 0.28 0.00 -0.00 -0.00 0.38 0.00 -0.00 -0.00 0.00 8 1 -0.35 0.00 0.00 0.00 -0.37 0.27 -0.44 0.00 -0.00 9 1 0.07 0.00 0.00 0.00 0.11 0.27 0.46 -0.00 0.00 10 1 0.63 -0.00 -0.00 -0.00 0.20 -0.00 -0.00 0.00 -0.00 11 1 0.07 0.00 0.00 -0.00 0.11 -0.27 -0.46 -0.00 -0.00 12 1 -0.35 -0.00 0.00 0.00 -0.37 -0.27 0.44 0.00 -0.00 4 5 6 B1 A1 B2 Frequencies -- 508.2814 525.5904 629.5820 Red. masses -- 2.8000 8.6396 6.5358 Frc consts -- 0.4262 1.4062 1.5263 IR Inten -- 11.3631 6.3352 0.1865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.16 -0.08 0.00 -0.18 0.25 2 6 -0.12 0.00 -0.00 0.00 0.15 -0.16 -0.00 0.25 0.27 3 6 0.19 0.00 -0.00 -0.00 -0.00 -0.39 -0.00 0.14 0.00 4 6 -0.12 -0.00 -0.00 0.00 -0.15 -0.16 0.00 0.25 -0.27 5 6 0.00 -0.00 -0.00 0.00 -0.16 -0.08 -0.00 -0.18 -0.25 6 6 0.30 -0.00 0.00 -0.00 0.00 0.28 0.00 -0.13 -0.00 7 9 -0.07 0.00 0.00 0.00 -0.00 0.43 -0.00 -0.08 0.00 8 1 -0.39 0.00 -0.00 0.00 0.01 -0.36 -0.00 -0.26 -0.12 9 1 -0.49 0.00 0.00 0.00 -0.04 0.04 -0.00 0.32 -0.15 10 1 0.22 -0.00 -0.00 -0.00 -0.00 -0.39 0.00 -0.31 0.00 11 1 -0.49 -0.00 -0.00 0.00 0.04 0.04 -0.00 0.32 0.15 12 1 -0.39 -0.00 -0.00 0.00 -0.01 -0.36 -0.00 -0.26 0.12 7 8 9 B1 B1 A1 Frequencies -- 694.1770 767.0252 821.9931 Red. masses -- 2.3287 1.5313 6.2660 Frc consts -- 0.6612 0.5308 2.4944 IR Inten -- 23.1532 66.9600 29.1873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 -0.00 -0.06 0.00 0.00 -0.00 -0.21 -0.10 2 6 0.17 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.27 -0.16 3 6 -0.14 -0.00 0.00 -0.10 -0.00 -0.00 -0.00 -0.00 0.20 4 6 0.17 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.27 -0.16 5 6 -0.11 0.00 -0.00 -0.06 -0.00 0.00 0.00 0.21 -0.10 6 6 0.14 0.00 0.00 0.16 -0.00 0.00 0.00 0.00 -0.06 7 9 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.28 8 1 -0.54 0.00 0.00 0.14 -0.00 0.00 -0.00 0.17 -0.00 9 1 -0.00 -0.00 -0.00 0.51 -0.00 0.00 -0.00 0.10 -0.48 10 1 -0.55 0.00 0.00 0.62 -0.00 -0.00 0.00 -0.00 0.19 11 1 -0.00 -0.00 -0.00 0.51 0.00 0.00 0.00 -0.10 -0.48 12 1 -0.54 -0.00 0.00 0.14 0.00 -0.00 0.00 -0.17 -0.00 10 11 12 A2 B1 A2 Frequencies -- 828.8040 909.6318 967.5142 Red. masses -- 1.2450 1.4639 1.3556 Frc consts -- 0.5039 0.7137 0.7476 IR Inten -- 0.0000 7.9324 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 -0.00 -0.11 0.00 -0.00 -0.08 0.00 0.00 2 6 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.10 0.00 0.00 3 6 -0.00 0.00 0.00 0.09 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.06 0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.00 0.00 5 6 -0.08 0.00 -0.00 -0.11 -0.00 -0.00 0.08 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.09 0.00 -0.00 -0.00 -0.00 0.00 7 9 -0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 8 1 0.56 0.00 0.00 0.58 -0.00 0.00 -0.41 0.00 -0.00 9 1 0.41 0.00 -0.00 -0.06 0.00 -0.00 0.56 -0.00 0.00 10 1 0.00 0.00 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 11 1 -0.41 -0.00 -0.00 -0.06 -0.00 -0.00 -0.56 -0.00 -0.00 12 1 -0.56 -0.00 0.00 0.58 0.00 -0.00 0.41 0.00 -0.00 13 14 15 B1 A1 A1 Frequencies -- 986.9689 1022.7087 1038.8623 Red. masses -- 1.2776 6.0534 2.0199 Frc consts -- 0.7333 3.7304 1.2844 IR Inten -- 0.1618 0.4337 3.8232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.32 -0.20 -0.00 -0.11 -0.03 2 6 0.08 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.17 0.03 3 6 -0.10 -0.00 -0.00 -0.00 -0.00 0.42 -0.00 -0.00 0.10 4 6 0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.17 0.03 5 6 -0.03 0.00 0.00 -0.00 -0.32 -0.20 -0.00 0.11 -0.03 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.01 7 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 8 1 0.22 -0.00 0.00 0.00 -0.30 -0.27 0.00 0.33 -0.40 9 1 -0.51 0.00 0.00 -0.00 -0.08 -0.10 -0.00 -0.34 -0.25 10 1 0.59 -0.00 -0.00 0.00 -0.00 0.44 0.00 -0.00 0.11 11 1 -0.51 -0.00 -0.00 -0.00 0.08 -0.10 -0.00 0.34 -0.25 12 1 0.22 0.00 0.00 -0.00 0.30 -0.27 0.00 -0.33 -0.40 16 17 18 B2 A1 B2 Frequencies -- 1089.6889 1176.3874 1181.1180 Red. masses -- 1.4717 1.2022 1.1464 Frc consts -- 1.0296 0.9802 0.9422 IR Inten -- 6.9902 16.9818 0.1666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.10 0.00 0.01 0.03 -0.00 -0.01 0.00 2 6 0.00 0.05 0.06 -0.00 0.06 -0.03 0.00 -0.03 0.04 3 6 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.08 0.00 4 6 -0.00 0.05 -0.06 0.00 -0.06 -0.03 0.00 -0.03 -0.04 5 6 0.00 0.04 0.10 0.00 -0.01 0.03 0.00 -0.01 -0.00 6 6 -0.00 -0.03 -0.00 -0.00 -0.00 -0.07 -0.00 0.02 0.00 7 9 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.00 0.00 8 1 -0.00 -0.20 0.50 -0.00 -0.27 0.46 -0.00 -0.10 0.14 9 1 0.00 -0.06 -0.27 -0.00 -0.26 -0.37 -0.00 -0.23 -0.39 10 1 -0.00 -0.47 -0.00 0.00 -0.00 0.00 0.00 0.72 0.00 11 1 -0.00 -0.06 0.27 -0.00 0.26 -0.37 -0.00 -0.23 0.39 12 1 -0.00 -0.20 -0.50 -0.00 0.27 0.46 0.00 -0.10 -0.14 19 20 21 A1 B2 B2 Frequencies -- 1238.7009 1324.2978 1345.7687 Red. masses -- 3.8339 2.8357 1.8627 Frc consts -- 3.4660 2.9301 1.9877 IR Inten -- 106.5604 0.3776 0.5129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.10 0.00 -0.08 -0.07 0.00 0.06 0.15 2 6 -0.00 -0.08 -0.11 -0.00 -0.11 0.13 -0.00 0.01 -0.06 3 6 0.00 -0.00 0.01 -0.00 0.12 0.00 0.00 -0.13 -0.00 4 6 -0.00 0.08 -0.11 -0.00 -0.11 -0.13 -0.00 0.01 0.06 5 6 0.00 -0.02 0.10 0.00 -0.08 0.07 0.00 0.06 -0.15 6 6 0.00 0.00 0.40 -0.00 0.27 -0.00 -0.00 0.02 -0.00 7 9 -0.00 0.00 -0.17 -0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.11 -0.09 -0.00 -0.20 0.27 -0.00 -0.31 0.46 9 1 -0.00 -0.18 -0.57 0.00 0.24 0.49 -0.00 0.12 0.26 10 1 0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.38 0.00 11 1 0.00 0.18 -0.57 0.00 0.24 -0.49 0.00 0.12 -0.26 12 1 0.00 -0.11 -0.09 0.00 -0.20 -0.27 0.00 -0.31 -0.46 22 23 24 B2 A1 A1 Frequencies -- 1491.9372 1528.1304 1633.7678 Red. masses -- 2.1846 2.3057 5.6007 Frc consts -- 2.8650 3.1723 8.8079 IR Inten -- 1.1304 77.0999 48.6882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.09 0.00 -0.11 -0.07 0.00 0.09 0.29 2 6 0.00 0.02 0.14 0.00 0.11 -0.11 0.00 0.07 -0.28 3 6 0.00 -0.16 0.00 -0.00 0.00 0.11 -0.00 -0.00 0.14 4 6 -0.00 0.02 -0.14 -0.00 -0.11 -0.11 0.00 -0.07 -0.28 5 6 -0.00 0.05 0.09 -0.00 0.11 -0.07 -0.00 -0.09 0.29 6 6 0.00 -0.14 -0.00 -0.00 0.00 0.16 0.00 0.00 -0.21 7 9 0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.02 8 1 0.00 0.19 -0.11 0.00 -0.16 0.39 -0.00 0.26 -0.29 9 1 -0.00 0.28 0.28 -0.00 0.21 0.46 0.00 0.24 0.26 10 1 0.00 0.70 0.00 0.00 -0.00 0.13 0.00 0.00 0.16 11 1 -0.00 0.28 -0.28 -0.00 -0.21 0.46 -0.00 -0.24 0.26 12 1 -0.00 0.19 0.11 0.00 0.16 0.39 -0.00 -0.26 -0.29 25 26 27 B2 A1 B2 Frequencies -- 1641.9338 3167.7576 3176.5809 Red. masses -- 6.3242 1.0858 1.0895 Frc consts -- 10.0454 6.4197 6.4772 IR Inten -- 8.6030 0.0429 8.6928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.22 -0.09 -0.00 -0.01 0.01 0.00 0.02 -0.01 2 6 -0.00 0.21 -0.09 -0.00 0.04 0.02 0.00 -0.05 -0.03 3 6 0.00 -0.35 -0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 4 6 -0.00 0.21 0.09 -0.00 -0.04 0.02 -0.00 -0.05 0.03 5 6 0.00 -0.22 0.09 0.00 0.01 0.01 -0.00 0.02 0.01 6 6 -0.00 0.37 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 9 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.02 -0.29 -0.00 -0.12 -0.07 -0.00 -0.19 -0.11 9 1 -0.00 0.01 -0.29 0.00 0.47 -0.27 0.00 0.58 -0.33 10 1 0.00 0.43 -0.00 -0.00 -0.00 0.61 0.00 -0.00 -0.00 11 1 -0.00 0.01 0.29 0.00 -0.47 -0.27 -0.00 0.58 0.33 12 1 -0.00 -0.02 0.29 -0.00 0.12 -0.07 0.00 -0.19 0.11 28 29 30 A1 B2 A1 Frequencies -- 3188.2742 3198.3931 3200.0967 Red. masses -- 1.0931 1.0937 1.0958 Frc consts -- 6.5468 6.5919 6.6117 IR Inten -- 15.2097 3.9206 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 2 6 0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.02 0.02 3 6 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.02 4 6 0.00 0.03 -0.01 -0.00 -0.02 0.01 -0.00 -0.02 0.02 5 6 -0.00 -0.03 -0.01 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 9 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 0.29 0.17 0.00 0.57 0.35 0.00 0.52 0.31 9 1 -0.00 -0.29 0.16 0.00 0.18 -0.11 0.00 0.27 -0.16 10 1 0.00 0.00 0.74 -0.00 -0.00 0.00 -0.00 0.00 -0.27 11 1 -0.00 0.29 0.16 -0.00 0.18 0.11 0.00 -0.27 -0.16 12 1 0.00 -0.29 0.17 -0.00 0.57 -0.35 0.00 -0.52 0.31 ------------------- - 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 9 and mass 18.99840 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 96.03753 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 316.355904 701.937833 1018.293737 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27379 0.12339 0.08506 Rotational constants (GHZ): 5.70478 2.57108 1.77232 Zero-point vibrational energy 241344.3 (Joules/Mol) 57.68268 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 340.50 582.21 610.52 731.30 756.21 (Kelvin) 905.83 998.77 1103.58 1182.66 1192.46 1308.76 1392.04 1420.03 1471.45 1494.69 1567.82 1692.56 1699.37 1782.21 1905.37 1936.26 2146.56 2198.64 2350.63 2362.38 4557.70 4570.39 4587.22 4601.77 4604.23 Zero-point correction= 0.091923 (Hartree/Particle) Thermal correction to Energy= 0.097076 Thermal correction to Enthalpy= 0.098020 Thermal correction to Gibbs Free Energy= 0.063751 Sum of electronic and zero-point Energies= -331.497040 Sum of electronic and thermal Energies= -331.491887 Sum of electronic and thermal Enthalpies= -331.490943 Sum of electronic and thermal Free Energies= -331.525213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.916 20.176 72.126 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.597 Rotational 0.889 2.981 25.539 Vibrational 59.139 14.215 6.990 Vibration 1 0.656 1.785 1.828 Vibration 2 0.770 1.460 0.946 Vibration 3 0.786 1.417 0.877 Vibration 4 0.863 1.232 0.638 Vibration 5 0.881 1.193 0.597 Q Log10(Q) Ln(Q) Total Bot 0.474930D-29 -29.323370 -67.519555 Total V=0 0.908511D+13 12.958330 29.837658 Vib (Bot) 0.150843D-41 -41.821475 -96.297504 Vib (Bot) 1 0.829793D+00 -0.081030 -0.186580 Vib (Bot) 2 0.438957D+00 -0.357578 -0.823354 Vib (Bot) 3 0.412424D+00 -0.384657 -0.885705 Vib (Bot) 4 0.320966D+00 -0.493541 -1.136420 Vib (Bot) 5 0.305532D+00 -0.514943 -1.185701 Vib (V=0) 0.288553D+01 0.460225 1.059708 Vib (V=0) 1 0.146879D+01 0.166960 0.384440 Vib (V=0) 2 0.116534D+01 0.066454 0.153017 Vib (V=0) 3 0.114815D+01 0.059997 0.138148 Vib (V=0) 4 0.109415D+01 0.039078 0.089982 Vib (V=0) 5 0.108596D+01 0.035814 0.082465 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369926D+08 7.568115 17.426230 Rotational 0.851117D+05 4.929989 11.351720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078033 -0.000000000 -0.000228243 2 6 -0.000160422 -0.000000000 0.000000128 3 6 -0.000000000 0.000000000 0.000295844 4 6 0.000160422 -0.000000000 0.000000128 5 6 0.000078033 -0.000000000 -0.000228243 6 6 0.000000000 -0.000000000 0.000413460 7 9 -0.000000000 -0.000000000 -0.000106240 8 1 0.000156588 0.000000000 0.000023895 9 1 0.000023211 0.000000000 -0.000077624 10 1 0.000000000 -0.000000000 -0.000039376 11 1 -0.000023211 0.000000000 -0.000077624 12 1 -0.000156588 0.000000000 0.000023895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413460 RMS 0.000118141 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271255 RMS 0.000083851 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 --- 0.01678 0.01679 0.01763 0.02188 0.02359 Eigenvalues --- 0.02557 0.02816 0.02967 0.03421 0.10418 Eigenvalues --- 0.10829 0.11215 0.12342 0.12425 0.17984 Eigenvalues --- 0.18773 0.19681 0.21735 0.28981 0.35093 Eigenvalues --- 0.35460 0.35815 0.35949 0.36042 0.36890 Eigenvalues --- 0.40973 0.43624 0.46516 0.46582 0.51561 Angle between quadratic step and forces= 31.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046629 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.17D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62954 0.00005 0.00000 0.00022 0.00022 2.62976 R2 2.61493 0.00008 0.00000 0.00004 0.00004 2.61497 R3 2.04506 0.00012 0.00000 0.00027 0.00027 2.04533 R4 2.62959 0.00027 0.00000 0.00053 0.00053 2.63013 R5 2.04716 -0.00002 0.00000 -0.00005 -0.00005 2.04711 R6 2.62959 0.00027 0.00000 0.00053 0.00053 2.63013 R7 2.04644 -0.00004 0.00000 -0.00014 -0.00014 2.04630 R8 2.62954 0.00005 0.00000 0.00022 0.00022 2.62976 R9 2.04716 -0.00002 0.00000 -0.00005 -0.00005 2.04711 R10 2.61493 0.00008 0.00000 0.00004 0.00004 2.61497 R11 2.04506 0.00012 0.00000 0.00027 0.00027 2.04533 R12 2.55966 0.00011 0.00000 0.00051 0.00051 2.56017 A1 2.06616 -0.00010 0.00000 -0.00052 -0.00052 2.06565 A2 2.12805 -0.00005 0.00000 -0.00060 -0.00060 2.12745 A3 2.08898 0.00016 0.00000 0.00111 0.00111 2.09009 A4 2.10191 0.00001 0.00000 0.00017 0.00017 2.10209 A5 2.08519 -0.00009 0.00000 -0.00066 -0.00066 2.08452 A6 2.09608 0.00008 0.00000 0.00049 0.00049 2.09657 A7 2.09214 -0.00003 0.00000 -0.00018 -0.00018 2.09196 A8 2.09552 0.00001 0.00000 0.00009 0.00009 2.09561 A9 2.09552 0.00001 0.00000 0.00009 0.00009 2.09561 A10 2.10191 0.00001 0.00000 0.00017 0.00017 2.10209 A11 2.09608 0.00008 0.00000 0.00049 0.00049 2.09657 A12 2.08519 -0.00009 0.00000 -0.00066 -0.00066 2.08452 A13 2.06616 -0.00010 0.00000 -0.00052 -0.00052 2.06565 A14 2.12805 -0.00005 0.00000 -0.00060 -0.00060 2.12745 A15 2.08898 0.00016 0.00000 0.00111 0.00111 2.09009 A16 2.13808 0.00021 0.00000 0.00086 0.00086 2.13894 A17 2.07255 -0.00011 0.00000 -0.00043 -0.00043 2.07212 A18 2.07255 -0.00011 0.00000 -0.00043 -0.00043 2.07212 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.001533 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-7.169542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3915 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3838 -DE/DX = 0.0001 ! ! R3 R(1,12) 1.0822 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.3915 -DE/DX = 0.0003 ! ! R5 R(2,11) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3915 -DE/DX = 0.0003 ! ! R7 R(3,10) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3838 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.0822 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.3545 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.3824 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 121.928 -DE/DX = -0.0001 ! ! A3 A(6,1,12) 119.6895 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 120.4308 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4724 -DE/DX = -0.0001 ! ! A6 A(3,2,11) 120.0968 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 119.8706 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0647 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.0647 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4308 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.0968 -DE/DX = 0.0001 ! ! A12 A(5,4,9) 119.4724 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 118.3824 -DE/DX = -0.0001 ! ! A14 A(4,5,8) 121.928 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.6895 -DE/DX = 0.0002 ! ! A16 A(1,6,5) 122.5029 -DE/DX = 0.0002 ! ! A17 A(1,6,7) 118.7485 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 118.7485 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 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 0.644955D+00 0.163931D+01 0.546816D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.644955D+00 0.163931D+01 0.546816D+01 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 0.673369D+02 0.997830D+01 0.111024D+02 aniso 0.382388D+02 0.566640D+01 0.630473D+01 xx 0.787455D+02 0.116689D+02 0.129834D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.418896D+02 0.620741D+01 0.690667D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.813756D+02 0.120586D+02 0.134170D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03865610 -0.00000000 -0.05645528 6 0.05545867 -0.00000000 2.57303506 6 2.33126630 0.00000000 3.89040243 6 4.60707394 0.00000000 2.57303506 6 4.62387651 0.00000000 -0.05645528 6 2.33126630 0.00000000 -1.31414862 9 2.33126630 0.00000000 -3.87380850 1 6.36642037 0.00000000 -1.12687896 1 6.38284374 0.00000000 3.59161272 1 2.33126630 0.00000000 5.93684143 1 -1.72031113 -0.00000000 3.59161272 1 -1.70388776 -0.00000000 -1.12687896 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.644955D+00 0.163931D+01 0.546816D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.644955D+00 0.163931D+01 0.546816D+01 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 0.673369D+02 0.997830D+01 0.111024D+02 aniso 0.382388D+02 0.566640D+01 0.630473D+01 xx 0.787455D+02 0.116689D+02 0.129834D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.418896D+02 0.620741D+01 0.690667D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.813756D+02 0.120586D+02 0.134170D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5F1\BESSELMAN\03-Aug -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H5F fluorobenzene\\0,1\C,0.0204559269,0.,-0.0298748482 \C,0.0293474641,0.,1.3615915157\C,1.2336529999,0.,2.0587123067\C,2.437 9585358,0.,1.3615915157\C,2.446850073,0.,-0.0298748482\C,1.2336529999, 0.,-0.6954175035\F,1.2336529999,0.,-2.0499311803\H,3.3689645727,0.,-0. 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Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 7 minutes 56.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 58.3 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:50:42 2024.