Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124981/Gau-20826.inp" -scrdir="/scratch/webmo-13362/124981/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20827. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-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=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; ------------- 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 H 6 B6 1 A5 2 D4 0 F 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 1.3422 B2 1.3422 B3 1.34233 B4 1.34279 B5 1.34233 B6 1.10359 B7 1.3234 B8 1.10359 B9 1.10391 B10 1.1039 B11 1.10391 A1 119.88955 A2 119.98782 A3 120.30021 A4 119.98782 A5 119.86637 A6 120.2328 A7 119.83342 A8 120.01482 A9 120.05523 A10 119.99735 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) 1.3422 estimate D2E/DX2 ! ! R2 R(1,6) 1.3423 estimate D2E/DX2 ! ! R3 R(1,12) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3422 estimate D2E/DX2 ! ! R5 R(2,11) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3423 estimate D2E/DX2 ! ! R7 R(3,10) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3428 estimate D2E/DX2 ! ! R9 R(4,9) 1.1036 estimate D2E/DX2 ! ! R10 R(5,6) 1.3428 estimate D2E/DX2 ! ! R11 R(5,8) 1.3234 estimate D2E/DX2 ! ! R12 R(6,7) 1.1036 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9878 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.9974 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0148 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8895 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0552 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0552 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9878 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.9974 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0148 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.3002 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.8664 estimate D2E/DX2 ! ! A12 A(5,4,9) 119.8334 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.5344 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.2328 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.2328 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3002 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.8664 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.8334 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 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 1.342203 3 6 0 1.163674 0.000000 2.011063 4 6 0 2.324723 0.000000 1.337414 5 6 0 2.328884 0.000000 -0.005373 6 6 0 1.162631 0.000000 -0.670916 7 1 0 1.160291 0.000000 -1.774508 8 9 0 3.474343 0.000000 -0.668177 9 1 0 3.280358 0.000000 1.889394 10 1 0 1.165751 0.000000 3.114972 11 1 0 -0.955476 0.000000 1.895076 12 1 0 -0.956041 0.000000 -0.551912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342203 0.000000 3 C 2.323469 1.342203 0.000000 4 C 2.681979 2.324728 1.342326 0.000000 5 C 2.328891 2.690663 2.328891 1.342793 0.000000 6 C 1.342326 2.324728 2.681979 2.320311 1.342793 7 H 2.120178 3.325683 3.785573 3.322643 2.120247 8 F 3.538011 4.014062 3.538011 2.311714 1.323399 9 H 3.785573 3.325683 2.120178 1.103595 2.120247 10 H 3.325963 2.121717 1.103911 2.122011 3.330081 11 H 2.122321 1.103903 2.122321 3.327265 3.794566 12 H 1.103911 2.121717 3.325963 3.785889 3.330081 6 7 8 9 10 6 C 0.000000 7 H 1.103595 0.000000 8 F 2.311714 2.564918 0.000000 9 H 3.322643 4.233068 2.564918 0.000000 10 H 3.785889 4.889483 4.431909 2.444096 0.000000 11 H 3.327265 4.235838 5.117965 4.235838 2.446988 12 H 2.122011 2.444096 4.431909 4.889483 4.236512 11 12 11 H 0.000000 12 H 2.446988 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 1.161735 -1.103391 2 6 0 0.000000 0.000000 -1.775612 3 6 0 0.000000 -1.161735 -1.103391 4 6 0 0.000000 -1.160156 0.238934 5 6 0 0.000000 0.000000 0.915050 6 6 0 0.000000 1.160156 0.238934 7 1 0 0.000000 2.116534 0.789627 8 9 0 0.000000 0.000000 2.238450 9 1 0 0.000000 -2.116534 0.789627 10 1 0 0.000000 -2.118256 -1.654469 11 1 0 0.000000 0.000000 -2.879516 12 1 0 0.000000 2.118256 -1.654469 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1059780 2.6837133 1.8643083 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 276.6397631698 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= 3.06D-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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (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(RM062X) = -331.436617517 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (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 -- -25.25560 -10.61999 -10.54395 -10.54390 -10.54127 Alpha occ. eigenvalues -- -10.54127 -10.53646 -1.38315 -1.00125 -0.87089 Alpha occ. eigenvalues -- -0.86481 -0.71972 -0.71326 -0.64344 -0.58833 Alpha occ. eigenvalues -- -0.57717 -0.57588 -0.51547 -0.50392 -0.49019 Alpha occ. eigenvalues -- -0.45796 -0.43437 -0.40852 -0.32855 -0.31347 Alpha virt. eigenvalues -- 0.01343 0.01780 0.02557 0.02943 0.03188 Alpha virt. eigenvalues -- 0.04673 0.05092 0.06628 0.07765 0.09096 Alpha virt. eigenvalues -- 0.09182 0.09399 0.10302 0.13758 0.14041 Alpha virt. eigenvalues -- 0.14222 0.14478 0.15492 0.15662 0.15873 Alpha virt. eigenvalues -- 0.17313 0.19255 0.19401 0.20918 0.21624 Alpha virt. eigenvalues -- 0.22075 0.22856 0.24364 0.24746 0.25089 Alpha virt. eigenvalues -- 0.26229 0.26448 0.28045 0.33329 0.34287 Alpha virt. eigenvalues -- 0.36222 0.37370 0.38783 0.39894 0.41564 Alpha virt. eigenvalues -- 0.43989 0.48727 0.50932 0.51981 0.54262 Alpha virt. eigenvalues -- 0.54421 0.54701 0.55115 0.55956 0.56350 Alpha virt. eigenvalues -- 0.57219 0.59872 0.63544 0.64832 0.64861 Alpha virt. eigenvalues -- 0.66968 0.68695 0.68847 0.68902 0.70819 Alpha virt. eigenvalues -- 0.73172 0.74615 0.77887 0.81793 0.81836 Alpha virt. eigenvalues -- 0.83027 0.84471 0.84559 0.85666 0.88168 Alpha virt. eigenvalues -- 0.88385 0.90069 0.91545 0.91889 0.93585 Alpha virt. eigenvalues -- 0.94137 1.03269 1.04146 1.13775 1.16483 Alpha virt. eigenvalues -- 1.18895 1.20496 1.21238 1.26831 1.29307 Alpha virt. eigenvalues -- 1.35692 1.36515 1.36744 1.37081 1.39396 Alpha virt. eigenvalues -- 1.39668 1.42832 1.42960 1.46682 1.49547 Alpha virt. eigenvalues -- 1.51064 1.55338 1.58855 1.60668 1.61331 Alpha virt. eigenvalues -- 1.62974 1.66669 1.68724 1.75206 1.80322 Alpha virt. eigenvalues -- 1.81412 1.89046 1.90222 2.01765 2.09656 Alpha virt. eigenvalues -- 2.12349 2.14514 2.21233 2.22796 2.28362 Alpha virt. eigenvalues -- 2.39940 2.40034 2.46300 2.50579 2.57455 Alpha virt. eigenvalues -- 2.68973 2.69900 2.71432 2.74622 2.75252 Alpha virt. eigenvalues -- 2.76271 2.79438 2.86847 2.91194 2.91306 Alpha virt. eigenvalues -- 2.91557 2.94333 2.97007 2.98214 2.99802 Alpha virt. eigenvalues -- 3.01514 3.12167 3.13056 3.16988 3.17125 Alpha virt. eigenvalues -- 3.23742 3.24682 3.25166 3.25576 3.26892 Alpha virt. eigenvalues -- 3.29027 3.29303 3.32280 3.41360 3.41646 Alpha virt. eigenvalues -- 3.47082 3.50814 3.51627 3.61348 3.61544 Alpha virt. eigenvalues -- 3.62786 3.65100 3.65354 3.66083 3.68040 Alpha virt. eigenvalues -- 3.76879 3.77815 3.80815 3.83057 3.83070 Alpha virt. eigenvalues -- 3.86026 3.94557 3.95022 3.96023 3.97666 Alpha virt. eigenvalues -- 4.00372 4.05412 4.15388 4.57096 4.57144 Alpha virt. eigenvalues -- 4.71893 4.90181 4.90478 5.45464 6.47690 Alpha virt. eigenvalues -- 6.63642 6.95222 9.11608 9.17085 9.30015 Alpha virt. eigenvalues -- 9.55768 9.74442 23.63481 24.19982 24.20925 Alpha virt. eigenvalues -- 24.22606 24.25033 24.36045 67.00594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131525 0.473277 0.071998 -0.454834 0.169394 0.540649 2 C 0.473277 5.012988 0.473277 0.124952 -0.468210 0.124952 3 C 0.071998 0.473277 5.131525 0.540649 0.169394 -0.454834 4 C -0.454834 0.124952 0.540649 6.120054 -0.145537 -0.527741 5 C 0.169394 -0.468210 0.169394 -0.145537 6.172955 -0.145537 6 C 0.540649 0.124952 -0.454834 -0.527741 -0.145537 6.120054 7 H -0.042637 0.019709 -0.012945 0.034932 -0.059957 0.407680 8 F -0.004492 -0.043320 -0.004492 -0.297681 0.581738 -0.297681 9 H -0.012945 0.019709 -0.042637 0.407680 -0.059957 0.034932 10 H 0.014251 -0.021363 0.370663 -0.012259 -0.000402 -0.007507 11 H -0.033620 0.380693 -0.033620 0.018825 -0.007025 0.018825 12 H 0.370663 -0.021363 0.014251 -0.007507 -0.000402 -0.012259 7 8 9 10 11 12 1 C -0.042637 -0.004492 -0.012945 0.014251 -0.033620 0.370663 2 C 0.019709 -0.043320 0.019709 -0.021363 0.380693 -0.021363 3 C -0.012945 -0.004492 -0.042637 0.370663 -0.033620 0.014251 4 C 0.034932 -0.297681 0.407680 -0.012259 0.018825 -0.007507 5 C -0.059957 0.581738 -0.059957 -0.000402 -0.007025 -0.000402 6 C 0.407680 -0.297681 0.034932 -0.007507 0.018825 -0.012259 7 H 0.528103 -0.001112 -0.000221 0.000090 -0.000302 -0.007009 8 F -0.001112 9.378210 -0.001112 -0.000340 0.000120 -0.000340 9 H -0.000221 -0.001112 0.528103 -0.007009 -0.000302 0.000090 10 H 0.000090 -0.000340 -0.007009 0.544568 -0.006469 -0.000334 11 H -0.000302 0.000120 -0.000302 -0.006469 0.548131 -0.006469 12 H -0.007009 -0.000340 0.000090 -0.000334 -0.006469 0.544568 Mulliken charges: 1 1 C -0.223230 2 C -0.075298 3 C -0.223230 4 C 0.198468 5 C -0.206454 6 C 0.198468 7 H 0.133669 8 F -0.309498 9 H 0.133669 10 H 0.126111 11 H 0.121214 12 H 0.126111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.097119 2 C 0.045917 3 C -0.097119 4 C 0.332137 5 C -0.206454 6 C 0.332137 8 F -0.309498 Electronic spatial extent (au): = 622.1732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5344 Tot= 1.5344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0380 YY= -34.5690 ZZ= -40.5578 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6498 YY= 4.8193 ZZ= -1.1695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4246 XYY= 0.0000 XXY= 0.0000 XXZ= 8.6794 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.4452 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.5112 YYYY= -252.9359 ZZZZ= -456.5609 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -61.0935 XXZZ= -89.3161 YYZZ= -112.4196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.766397631698D+02 E-N=-1.329304606368D+03 KE= 3.309503724892D+02 Symmetry A1 KE= 2.329534073349D+02 Symmetry A2 KE= 2.239286018783D+00 Symmetry B1 KE= 1.054674098442D+01 Symmetry B2 KE= 8.521093815108D+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 -0.052179381 0.000000000 -0.028267948 2 6 -0.058435320 0.000000000 0.033812788 3 6 -0.001494568 0.000000000 0.059325635 4 6 0.063327685 0.000000000 0.032830257 5 6 0.013169726 0.000000000 -0.007620479 6 6 0.003094632 0.000000000 -0.071264611 7 1 0.002676586 0.000000000 0.012370034 8 9 0.014993775 0.000000000 -0.008675940 9 1 -0.009390845 0.000000000 -0.008484921 10 1 0.001064030 0.000000000 -0.013220955 11 1 0.011181038 0.000000000 -0.006469753 12 1 0.011992642 0.000000000 0.005665892 ------------------------------------------------------------------- Cartesian Forces: Max 0.071264611 RMS 0.025357801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052491719 RMS 0.017290195 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 --- 0.02845 0.02847 0.02848 0.02849 0.02851 Eigenvalues --- 0.02852 0.02853 0.02853 0.02853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.23486 0.25000 0.33253 0.33253 Eigenvalues --- 0.33254 0.33288 0.33288 0.50089 0.50329 Eigenvalues --- 0.56602 0.56649 0.56687 0.56709 0.61092 RFO step: Lambda=-2.85634389D-02 EMin= 2.84548948D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03515605 RMS(Int)= 0.00028236 Iteration 2 RMS(Cart)= 0.00024629 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.91D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53640 0.05249 0.00000 0.08862 0.08862 2.62501 R2 2.53663 0.05075 0.00000 0.08524 0.08524 2.62187 R3 2.08609 -0.01322 0.00000 -0.03661 -0.03661 2.04948 R4 2.53640 0.05249 0.00000 0.08862 0.08862 2.62501 R5 2.08608 -0.01292 0.00000 -0.03577 -0.03577 2.05030 R6 2.53663 0.05075 0.00000 0.08524 0.08524 2.62187 R7 2.08609 -0.01322 0.00000 -0.03661 -0.03661 2.04948 R8 2.53751 0.04528 0.00000 0.07568 0.07568 2.61319 R9 2.08549 -0.01238 0.00000 -0.03424 -0.03424 2.05125 R10 2.53751 0.04528 0.00000 0.07568 0.07568 2.61319 R11 2.50086 0.01732 0.00000 0.02709 0.02709 2.52795 R12 2.08549 -0.01238 0.00000 -0.03424 -0.03424 2.05125 A1 2.09418 0.00113 0.00000 0.00638 0.00638 2.10056 A2 2.09435 0.00057 0.00000 0.00283 0.00283 2.09718 A3 2.09465 -0.00170 0.00000 -0.00921 -0.00921 2.08544 A4 2.09247 -0.00160 0.00000 -0.00342 -0.00342 2.08905 A5 2.09536 0.00080 0.00000 0.00171 0.00171 2.09707 A6 2.09536 0.00080 0.00000 0.00171 0.00171 2.09707 A7 2.09418 0.00113 0.00000 0.00638 0.00638 2.10056 A8 2.09435 0.00057 0.00000 0.00283 0.00283 2.09718 A9 2.09465 -0.00170 0.00000 -0.00921 -0.00921 2.08544 A10 2.09963 -0.00510 0.00000 -0.02102 -0.02102 2.07862 A11 2.09206 0.00531 0.00000 0.02517 0.02517 2.11723 A12 2.09149 -0.00021 0.00000 -0.00415 -0.00415 2.08734 A13 2.08627 0.00953 0.00000 0.03270 0.03270 2.11897 A14 2.09846 -0.00476 0.00000 -0.01635 -0.01635 2.08211 A15 2.09846 -0.00476 0.00000 -0.01635 -0.01635 2.08211 A16 2.09963 -0.00510 0.00000 -0.02102 -0.02102 2.07862 A17 2.09206 0.00531 0.00000 0.02517 0.02517 2.11723 A18 2.09149 -0.00021 0.00000 -0.00415 -0.00415 2.08734 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 0.052492 0.000450 NO RMS Force 0.017290 0.000300 NO Maximum Displacement 0.093814 0.001800 NO RMS Displacement 0.035072 0.001200 NO Predicted change in Energy=-1.503583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041514 0.000000 -0.021496 2 6 0 -0.043889 0.000000 1.367599 3 6 0 1.161623 0.000000 2.057768 4 6 0 2.364925 0.000000 1.367092 5 6 0 2.346602 0.000000 -0.015626 6 6 0 1.156934 0.000000 -0.720560 7 1 0 1.176881 0.000000 -1.805853 8 9 0 3.504469 0.000000 -0.685609 9 1 0 3.315800 0.000000 1.890632 10 1 0 1.168591 0.000000 3.142284 11 1 0 -0.982979 0.000000 1.910991 12 1 0 -0.978305 0.000000 -0.567985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389097 0.000000 3 C 2.402265 1.389097 0.000000 4 C 2.778332 2.408813 1.387432 0.000000 5 C 2.388124 2.761839 2.388124 1.382839 0.000000 6 C 1.387432 2.408813 2.778332 2.411956 1.382839 7 H 2.160651 3.400158 3.863650 3.388071 2.138495 8 F 3.607637 4.099573 3.607637 2.347795 1.337734 9 H 3.863650 3.400158 2.160651 1.085476 2.138495 10 H 3.387309 2.149329 1.084539 2.140683 3.370476 11 H 2.149619 1.084973 2.149619 3.391797 3.846812 12 H 1.084539 2.149329 3.387309 3.862862 3.370476 6 7 8 9 10 6 C 0.000000 7 H 1.085476 0.000000 8 F 2.347795 2.583140 0.000000 9 H 3.388071 4.270711 2.583140 0.000000 10 H 3.862862 4.948144 4.484316 2.485386 0.000000 11 H 3.391797 4.298828 5.184546 4.298828 2.478980 12 H 2.140683 2.485386 4.484316 4.948144 4.286637 11 12 11 H 0.000000 12 H 2.478980 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 1.201133 -1.130055 2 6 0 0.000000 0.000000 -1.827817 3 6 0 0.000000 -1.201133 -1.130055 4 6 0 0.000000 -1.205978 0.257369 5 6 0 0.000000 0.000000 0.934022 6 6 0 0.000000 1.205978 0.257369 7 1 0 0.000000 2.135356 0.818185 8 9 0 0.000000 0.000000 2.271756 9 1 0 0.000000 -2.135356 0.818185 10 1 0 0.000000 -2.143319 -1.667188 11 1 0 0.000000 0.000000 -2.912790 12 1 0 0.000000 2.143319 -1.667188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441945 2.5802872 1.7804918 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 270.3602825445 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= 4.23D-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-13362/124981/Gau-20827.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) (B1) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RM062X) = -331.450807716 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0035 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 -0.000981277 0.000000000 0.001089487 2 6 -0.001679337 0.000000000 0.000971725 3 6 -0.001433571 0.000000000 0.000307832 4 6 0.005857487 0.000000000 0.001711381 5 6 -0.008286222 0.000000000 0.004794707 6 6 0.001435212 0.000000000 -0.005931201 7 1 0.000740987 0.000000000 0.002153201 8 9 0.002654220 0.000000000 -0.001535827 9 1 -0.001497543 0.000000000 -0.001715430 10 1 0.000122724 0.000000000 -0.001448901 11 1 0.001749986 0.000000000 -0.001012605 12 1 0.001317336 0.000000000 0.000615630 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286222 RMS 0.002370441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003639564 RMS 0.001119913 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= -1.42D-02 DEPred=-1.50D-02 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8936D-01 Trust test= 9.44D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02845 0.02847 0.02848 0.02849 0.02851 Eigenvalues --- 0.02852 0.02853 0.02853 0.02853 0.15968 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.21978 Eigenvalues --- 0.22000 0.23078 0.25000 0.32859 0.33253 Eigenvalues --- 0.33258 0.33280 0.33288 0.50494 0.50509 Eigenvalues --- 0.56601 0.56606 0.56709 0.60010 0.61588 RFO step: Lambda=-2.32965124D-04 EMin= 2.84548948D-02 Quartic linear search produced a step of 0.02766. Iteration 1 RMS(Cart)= 0.00430669 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 ClnCor: largest displacement from symmetrization is 2.71D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62501 0.00007 0.00245 -0.00160 0.00084 2.62586 R2 2.62187 0.00053 0.00236 -0.00073 0.00162 2.62349 R3 2.04948 -0.00145 -0.00101 -0.00377 -0.00479 2.04470 R4 2.62501 0.00007 0.00245 -0.00160 0.00084 2.62586 R5 2.05030 -0.00202 -0.00099 -0.00556 -0.00655 2.04375 R6 2.62187 0.00053 0.00236 -0.00073 0.00162 2.62349 R7 2.04948 -0.00145 -0.00101 -0.00377 -0.00479 2.04470 R8 2.61319 -0.00122 0.00209 -0.00374 -0.00164 2.61155 R9 2.05125 -0.00214 -0.00095 -0.00595 -0.00689 2.04436 R10 2.61319 -0.00122 0.00209 -0.00374 -0.00164 2.61155 R11 2.52795 0.00307 0.00075 0.00462 0.00537 2.53332 R12 2.05125 -0.00214 -0.00095 -0.00595 -0.00689 2.04436 A1 2.10056 0.00023 0.00018 0.00138 0.00155 2.10211 A2 2.09718 0.00002 0.00008 0.00007 0.00016 2.09734 A3 2.08544 -0.00025 -0.00025 -0.00145 -0.00171 2.08374 A4 2.08905 0.00030 -0.00009 0.00193 0.00182 2.09087 A5 2.09707 -0.00015 0.00005 -0.00097 -0.00091 2.09616 A6 2.09707 -0.00015 0.00005 -0.00097 -0.00091 2.09616 A7 2.10056 0.00023 0.00018 0.00138 0.00155 2.10211 A8 2.09718 0.00002 0.00008 0.00007 0.00016 2.09734 A9 2.08544 -0.00025 -0.00025 -0.00145 -0.00171 2.08374 A10 2.07862 -0.00220 -0.00058 -0.00961 -0.01019 2.06843 A11 2.11723 0.00190 0.00070 0.00969 0.01038 2.12761 A12 2.08734 0.00030 -0.00011 -0.00008 -0.00020 2.08715 A13 2.11897 0.00364 0.00090 0.01454 0.01546 2.13442 A14 2.08211 -0.00182 -0.00045 -0.00727 -0.00773 2.07438 A15 2.08211 -0.00182 -0.00045 -0.00727 -0.00773 2.07438 A16 2.07862 -0.00220 -0.00058 -0.00961 -0.01019 2.06843 A17 2.11723 0.00190 0.00070 0.00969 0.01038 2.12761 A18 2.08734 0.00030 -0.00011 -0.00008 -0.00020 2.08715 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 0.003640 0.000450 NO RMS Force 0.001120 0.000300 NO Maximum Displacement 0.015338 0.001800 NO RMS Displacement 0.004307 0.001200 NO Predicted change in Energy=-1.228657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042426 0.000000 -0.022147 2 6 0 -0.043537 0.000000 1.367395 3 6 0 1.161733 0.000000 2.058882 4 6 0 2.367475 0.000000 1.370740 5 6 0 2.338486 0.000000 -0.010929 6 6 0 1.155042 0.000000 -0.724589 7 1 0 1.183492 0.000000 -1.806043 8 9 0 3.498810 0.000000 -0.682335 9 1 0 3.319260 0.000000 1.884995 10 1 0 1.167870 0.000000 3.140871 11 1 0 -0.979627 0.000000 1.909051 12 1 0 -0.977439 0.000000 -0.566656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389543 0.000000 3 C 2.404305 1.389543 0.000000 4 C 2.783479 2.411015 1.388292 0.000000 5 C 2.380938 2.752056 2.380938 1.381973 0.000000 6 C 1.388292 2.411015 2.783479 2.420826 1.381973 7 H 2.164523 3.402398 3.864987 3.390246 2.134583 8 F 3.602250 4.092630 3.602250 2.344149 1.340574 9 H 3.864987 3.402398 2.164523 1.081828 2.134583 10 H 3.386665 2.147726 1.082006 2.138321 3.362170 11 H 2.146595 1.081506 2.146595 3.390114 3.833562 12 H 1.082006 2.147726 3.386665 3.865482 3.362170 6 7 8 9 10 6 C 0.000000 7 H 1.081828 0.000000 8 F 2.344149 2.573601 0.000000 9 H 3.390246 4.264419 2.573601 0.000000 10 H 3.865482 4.946939 4.477743 2.491124 0.000000 11 H 3.390114 4.298954 5.174136 4.298954 2.475708 12 H 2.138321 2.491124 4.477743 4.946939 4.283469 11 12 11 H 0.000000 12 H 2.475708 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 1.202152 -1.128559 2 6 0 0.000000 0.000000 -1.825451 3 6 0 0.000000 -1.202152 -1.128559 4 6 0 0.000000 -1.210413 0.259709 5 6 0 0.000000 0.000000 0.926605 6 6 0 0.000000 1.210413 0.259709 7 1 0 0.000000 2.132209 0.825962 8 9 0 0.000000 0.000000 2.267178 9 1 0 0.000000 -2.132209 0.825962 10 1 0 0.000000 -2.141734 -1.665144 11 1 0 0.000000 0.000000 -2.906958 12 1 0 0.000000 2.141734 -1.665144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7262790 2.5899945 1.7833746 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 270.4529295852 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= 4.30D-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-13362/124981/Gau-20827.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) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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(RM062X) = -331.450953558 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0034 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 0.000347589 0.000000000 0.000837789 2 6 0.000721604 0.000000000 -0.000417546 3 6 -0.000553139 0.000000000 -0.000718851 4 6 0.000522978 0.000000000 -0.000263189 5 6 -0.003276156 0.000000000 0.001895702 6 6 0.000488797 0.000000000 -0.000322261 7 1 0.000298513 0.000000000 -0.000095927 8 9 0.001972429 0.000000000 -0.001141318 9 1 0.000231925 0.000000000 -0.000211003 10 1 -0.000131013 0.000000000 0.000352558 11 1 -0.000252576 0.000000000 0.000146149 12 1 -0.000370951 0.000000000 -0.000062104 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276156 RMS 0.000801226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002278834 RMS 0.000396531 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-04 DEPred=-1.23D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.5893D-02 Trust test= 1.19D+00 RLast= 3.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02845 0.02847 0.02848 0.02849 0.02851 Eigenvalues --- 0.02852 0.02853 0.02853 0.02853 0.14449 Eigenvalues --- 0.16000 0.16000 0.16000 0.16081 0.20029 Eigenvalues --- 0.22000 0.22051 0.25000 0.33174 0.33253 Eigenvalues --- 0.33258 0.33288 0.35691 0.50076 0.50557 Eigenvalues --- 0.56064 0.56601 0.56709 0.58880 0.61692 RFO step: Lambda=-1.78382050D-05 EMin= 2.84548948D-02 Quartic linear search produced a step of 0.19926. Iteration 1 RMS(Cart)= 0.00165703 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 6.82D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62586 -0.00046 0.00017 -0.00084 -0.00067 2.62518 R2 2.62349 0.00014 0.00032 0.00031 0.00063 2.62413 R3 2.04470 0.00035 -0.00095 0.00178 0.00083 2.04553 R4 2.62586 -0.00046 0.00017 -0.00084 -0.00067 2.62518 R5 2.04375 0.00029 -0.00131 0.00181 0.00050 2.04425 R6 2.62349 0.00014 0.00032 0.00031 0.00063 2.62413 R7 2.04470 0.00035 -0.00095 0.00178 0.00083 2.04553 R8 2.61155 -0.00064 -0.00033 -0.00092 -0.00125 2.61030 R9 2.04436 0.00010 -0.00137 0.00118 -0.00019 2.04417 R10 2.61155 -0.00064 -0.00033 -0.00092 -0.00125 2.61030 R11 2.53332 0.00228 0.00107 0.00380 0.00487 2.53819 R12 2.04436 0.00010 -0.00137 0.00118 -0.00019 2.04417 A1 2.10211 -0.00002 0.00031 -0.00020 0.00011 2.10222 A2 2.09734 -0.00013 0.00003 -0.00101 -0.00098 2.09636 A3 2.08374 0.00014 -0.00034 0.00121 0.00087 2.08461 A4 2.09087 0.00016 0.00036 0.00066 0.00102 2.09189 A5 2.09616 -0.00008 -0.00018 -0.00033 -0.00051 2.09565 A6 2.09616 -0.00008 -0.00018 -0.00033 -0.00051 2.09565 A7 2.10211 -0.00002 0.00031 -0.00020 0.00011 2.10222 A8 2.09734 -0.00013 0.00003 -0.00101 -0.00098 2.09636 A9 2.08374 0.00014 -0.00034 0.00121 0.00087 2.08461 A10 2.06843 -0.00040 -0.00203 -0.00082 -0.00284 2.06559 A11 2.12761 0.00050 0.00207 0.00202 0.00408 2.13169 A12 2.08715 -0.00010 -0.00004 -0.00120 -0.00124 2.08591 A13 2.13442 0.00068 0.00308 0.00137 0.00446 2.13888 A14 2.07438 -0.00034 -0.00154 -0.00069 -0.00223 2.07215 A15 2.07438 -0.00034 -0.00154 -0.00069 -0.00223 2.07215 A16 2.06843 -0.00040 -0.00203 -0.00082 -0.00284 2.06559 A17 2.12761 0.00050 0.00207 0.00202 0.00408 2.13169 A18 2.08715 -0.00010 -0.00004 -0.00120 -0.00124 2.08591 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 0.002279 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.006370 0.001800 NO RMS Displacement 0.001657 0.001200 NO Predicted change in Energy=-1.308603D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042657 0.000000 -0.022066 2 6 0 -0.043061 0.000000 1.367120 3 6 0 1.161547 0.000000 2.059042 4 6 0 2.368005 0.000000 1.371477 5 6 0 2.335952 0.000000 -0.009463 6 6 0 1.154667 0.000000 -0.725416 7 1 0 1.186863 0.000000 -1.806664 8 9 0 3.498509 0.000000 -0.682161 9 1 0 3.321477 0.000000 1.882381 10 1 0 1.166076 0.000000 3.141478 11 1 0 -0.979381 0.000000 1.908909 12 1 0 -0.978859 0.000000 -0.565402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389186 0.000000 3 C 2.404396 1.389186 0.000000 4 C 2.784467 2.411070 1.388627 0.000000 5 C 2.378643 2.748579 2.378643 1.381312 0.000000 6 C 1.388627 2.411070 2.784467 2.422633 1.381312 7 H 2.167143 3.403765 3.865788 3.390527 2.133152 8 F 3.602164 4.091733 3.602164 2.344241 1.343153 9 H 3.865788 3.403765 2.167143 1.081727 2.133152 10 H 3.386598 2.147175 1.082446 2.139518 3.361107 11 H 2.146186 1.081771 2.146186 3.390255 3.830351 12 H 1.082446 2.147175 3.386598 3.866911 3.361107 6 7 8 9 10 6 C 0.000000 7 H 1.081727 0.000000 8 F 2.344241 2.570645 0.000000 9 H 3.390527 4.262116 2.570645 0.000000 10 H 3.866911 4.948185 4.478890 2.496213 0.000000 11 H 3.390255 4.300940 5.173504 4.300940 2.474311 12 H 2.139518 2.496213 4.478890 4.948185 4.282722 11 12 11 H 0.000000 12 H 2.474311 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 1.202198 -1.128476 2 6 0 0.000000 0.000000 -1.824578 3 6 0 0.000000 -1.202198 -1.128476 4 6 0 0.000000 -1.211316 0.260122 5 6 0 0.000000 0.000000 0.924001 6 6 0 0.000000 1.211316 0.260122 7 1 0 0.000000 2.131058 0.829514 8 9 0 0.000000 0.000000 2.267154 9 1 0 0.000000 -2.131058 0.829514 10 1 0 0.000000 -2.141361 -1.666677 11 1 0 0.000000 0.000000 -2.906350 12 1 0 0.000000 2.141361 -1.666677 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235537 2.5910334 1.7836025 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 270.4374341017 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= 4.31D-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-13362/124981/Gau-20827.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) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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(RM062X) = -331.450968774 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0034 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 0.000067026 0.000000000 0.000026065 2 6 0.000324164 0.000000000 -0.000187573 3 6 0.000010803 0.000000000 -0.000071099 4 6 -0.000249846 0.000000000 -0.000197294 5 6 -0.000693926 0.000000000 0.000401530 6 6 0.000046546 0.000000000 0.000314931 7 1 0.000027268 0.000000000 -0.000115342 8 9 0.000586265 0.000000000 -0.000339234 9 1 0.000113588 0.000000000 0.000033837 10 1 -0.000049205 0.000000000 0.000067007 11 1 -0.000100069 0.000000000 0.000057904 12 1 -0.000082615 0.000000000 0.000009269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693926 RMS 0.000204813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677338 RMS 0.000110225 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-05 DEPred=-1.31D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 8.4853D-01 3.2547D-02 Trust test= 1.16D+00 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02845 0.02847 0.02848 0.02849 0.02851 Eigenvalues --- 0.02852 0.02853 0.02853 0.02853 0.14023 Eigenvalues --- 0.16000 0.16000 0.16000 0.16079 0.20125 Eigenvalues --- 0.22000 0.22469 0.25000 0.33253 0.33255 Eigenvalues --- 0.33288 0.33340 0.35421 0.48647 0.50569 Eigenvalues --- 0.52268 0.56601 0.56709 0.57302 0.61164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.00908526D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19801 -0.19801 Iteration 1 RMS(Cart)= 0.00032530 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 4.99D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62518 -0.00014 -0.00013 -0.00014 -0.00027 2.62491 R2 2.62413 -0.00010 0.00013 -0.00026 -0.00014 2.62399 R3 2.04553 0.00007 0.00016 0.00000 0.00016 2.04569 R4 2.62518 -0.00014 -0.00013 -0.00014 -0.00027 2.62491 R5 2.04425 0.00012 0.00010 0.00020 0.00030 2.04455 R6 2.62413 -0.00010 0.00013 -0.00026 -0.00014 2.62399 R7 2.04553 0.00007 0.00016 0.00000 0.00016 2.04569 R8 2.61030 -0.00016 -0.00025 -0.00013 -0.00038 2.60992 R9 2.04417 0.00012 -0.00004 0.00031 0.00027 2.04444 R10 2.61030 -0.00016 -0.00025 -0.00013 -0.00038 2.60992 R11 2.53819 0.00068 0.00097 0.00059 0.00155 2.53974 R12 2.04417 0.00012 -0.00004 0.00031 0.00027 2.04444 A1 2.10222 -0.00007 0.00002 -0.00035 -0.00033 2.10189 A2 2.09636 -0.00002 -0.00019 -0.00002 -0.00022 2.09614 A3 2.08461 0.00009 0.00017 0.00037 0.00054 2.08515 A4 2.09189 0.00009 0.00020 0.00033 0.00053 2.09242 A5 2.09565 -0.00004 -0.00010 -0.00017 -0.00027 2.09538 A6 2.09565 -0.00004 -0.00010 -0.00017 -0.00027 2.09538 A7 2.10222 -0.00007 0.00002 -0.00035 -0.00033 2.10189 A8 2.09636 -0.00002 -0.00019 -0.00002 -0.00022 2.09614 A9 2.08461 0.00009 0.00017 0.00037 0.00054 2.08515 A10 2.06559 0.00002 -0.00056 0.00039 -0.00017 2.06542 A11 2.13169 0.00001 0.00081 -0.00036 0.00045 2.13214 A12 2.08591 -0.00004 -0.00025 -0.00003 -0.00028 2.08563 A13 2.13888 0.00001 0.00088 -0.00042 0.00046 2.13934 A14 2.07215 0.00000 -0.00044 0.00021 -0.00023 2.07192 A15 2.07215 0.00000 -0.00044 0.00021 -0.00023 2.07192 A16 2.06559 0.00002 -0.00056 0.00039 -0.00017 2.06542 A17 2.13169 0.00001 0.00081 -0.00036 0.00045 2.13214 A18 2.08591 -0.00004 -0.00025 -0.00003 -0.00028 2.08563 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 0.000677 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-8.189360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042714 0.000000 -0.022104 2 6 0 -0.042749 0.000000 1.366939 3 6 0 1.161552 0.000000 2.059111 4 6 0 2.367905 0.000000 1.371507 5 6 0 2.335539 0.000000 -0.009224 6 6 0 1.154591 0.000000 -0.725344 7 1 0 1.187342 0.000000 -1.806718 8 9 0 3.498807 0.000000 -0.682333 9 1 0 3.321763 0.000000 1.881993 10 1 0 1.165559 0.000000 3.141636 11 1 0 -0.979204 0.000000 1.908806 12 1 0 -0.979253 0.000000 -0.565033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389043 0.000000 3 C 2.404519 1.389043 0.000000 4 C 2.784464 2.410658 1.388556 0.000000 5 C 2.378288 2.747741 2.378288 1.381110 0.000000 6 C 1.388556 2.410658 2.784464 2.422585 1.381110 7 H 2.167461 3.403707 3.865914 3.390404 2.132918 8 F 3.602537 4.091715 3.602537 2.344610 1.343975 9 H 3.865914 3.403707 2.167461 1.081869 2.132918 10 H 3.386617 2.146988 1.082533 2.139858 3.361067 11 H 2.146026 1.081928 2.146026 3.389960 3.829668 12 H 1.082533 2.146988 3.386617 3.866996 3.361067 6 7 8 9 10 6 C 0.000000 7 H 1.081869 0.000000 8 F 2.344610 2.570430 0.000000 9 H 3.390404 4.261730 2.570430 0.000000 10 H 3.866996 4.948402 4.479596 2.497182 0.000000 11 H 3.389960 4.301051 5.173643 4.301051 2.473839 12 H 2.139858 2.497182 4.479596 4.948402 4.282477 11 12 11 H 0.000000 12 H 2.473839 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 1.202259 -1.128523 2 6 0 0.000000 0.000000 -1.824234 3 6 0 0.000000 -1.202259 -1.128523 4 6 0 0.000000 -1.211292 0.260003 5 6 0 0.000000 0.000000 0.923507 6 6 0 0.000000 1.211292 0.260003 7 1 0 0.000000 2.130865 0.829940 8 9 0 0.000000 0.000000 2.267481 9 1 0 0.000000 -2.130865 0.829940 10 1 0 0.000000 -2.141239 -1.667221 11 1 0 0.000000 0.000000 -2.906162 12 1 0 0.000000 2.141239 -1.667221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235902 2.5909386 1.7835612 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 270.4326573395 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= 4.31D-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-13362/124981/Gau-20827.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) (B1) (A1) (B2) (A2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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(RM062X) = -331.450969670 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0034 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 -0.000003254 0.000000000 -0.000047285 2 6 0.000026906 0.000000000 -0.000015569 3 6 0.000039374 0.000000000 0.000026384 4 6 -0.000061336 0.000000000 -0.000050015 5 6 -0.000055203 0.000000000 0.000031942 6 6 0.000012797 0.000000000 0.000078102 7 1 -0.000009620 0.000000000 -0.000018454 8 9 0.000072026 0.000000000 -0.000041677 9 1 0.000011206 0.000000000 0.000017536 10 1 -0.000009040 0.000000000 0.000001042 11 1 -0.000018448 0.000000000 0.000010675 12 1 -0.000005408 0.000000000 0.000007319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078102 RMS 0.000029090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083215 RMS 0.000015450 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.96D-07 DEPred=-8.19D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.33D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02845 0.02847 0.02848 0.02849 0.02851 Eigenvalues --- 0.02852 0.02853 0.02853 0.02853 0.14433 Eigenvalues --- 0.15908 0.16000 0.16000 0.16000 0.20117 Eigenvalues --- 0.21822 0.22000 0.25000 0.33181 0.33253 Eigenvalues --- 0.33255 0.33288 0.35214 0.44553 0.50571 Eigenvalues --- 0.51606 0.56601 0.56709 0.56923 0.62347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.15432466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22941 -0.27249 0.04308 Iteration 1 RMS(Cart)= 0.00004649 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.21D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00001 -0.00003 0.00004 0.00001 2.62492 R2 2.62399 -0.00002 -0.00006 0.00002 -0.00004 2.62395 R3 2.04569 0.00000 0.00000 -0.00001 0.00000 2.04569 R4 2.62491 0.00001 -0.00003 0.00004 0.00001 2.62492 R5 2.04455 0.00002 0.00005 0.00002 0.00007 2.04461 R6 2.62399 -0.00002 -0.00006 0.00002 -0.00004 2.62395 R7 2.04569 0.00000 0.00000 -0.00001 0.00000 2.04569 R8 2.60992 -0.00002 -0.00003 -0.00001 -0.00005 2.60987 R9 2.04444 0.00002 0.00007 -0.00002 0.00005 2.04449 R10 2.60992 -0.00002 -0.00003 -0.00001 -0.00005 2.60987 R11 2.53974 0.00008 0.00015 0.00003 0.00018 2.53992 R12 2.04444 0.00002 0.00007 -0.00002 0.00005 2.04449 A1 2.10189 -0.00002 -0.00008 0.00000 -0.00008 2.10181 A2 2.09614 0.00000 -0.00001 -0.00002 -0.00003 2.09611 A3 2.08515 0.00002 0.00009 0.00002 0.00011 2.08526 A4 2.09242 0.00001 0.00008 -0.00003 0.00005 2.09247 A5 2.09538 0.00000 -0.00004 0.00001 -0.00003 2.09536 A6 2.09538 0.00000 -0.00004 0.00001 -0.00003 2.09536 A7 2.10189 -0.00002 -0.00008 0.00000 -0.00008 2.10181 A8 2.09614 0.00000 -0.00001 -0.00002 -0.00003 2.09611 A9 2.08515 0.00002 0.00009 0.00002 0.00011 2.08526 A10 2.06542 0.00002 0.00008 0.00001 0.00009 2.06551 A11 2.13214 -0.00002 -0.00007 -0.00004 -0.00012 2.13203 A12 2.08563 0.00000 -0.00001 0.00003 0.00002 2.08565 A13 2.13934 -0.00002 -0.00009 0.00001 -0.00008 2.13926 A14 2.07192 0.00001 0.00004 0.00000 0.00004 2.07196 A15 2.07192 0.00001 0.00004 0.00000 0.00004 2.07196 A16 2.06542 0.00002 0.00008 0.00001 0.00009 2.06551 A17 2.13214 -0.00002 -0.00007 -0.00004 -0.00012 2.13203 A18 2.08563 0.00000 -0.00001 0.00003 0.00002 2.08565 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 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.863769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.389 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.389 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3811 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3811 -DE/DX = 0.0 ! ! R11 R(5,8) 1.344 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4294 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1002 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.4704 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8867 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0566 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4294 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1002 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.4704 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3397 -DE/DX = 0.0 ! ! A11 A(3,4,9) 122.1627 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4976 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.5752 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.7124 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.7124 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.3397 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.1627 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4976 -DE/DX = 0.0 ! ! 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 -0.042714 0.000000 -0.022104 2 6 0 -0.042749 0.000000 1.366939 3 6 0 1.161552 0.000000 2.059111 4 6 0 2.367905 0.000000 1.371507 5 6 0 2.335539 0.000000 -0.009224 6 6 0 1.154591 0.000000 -0.725344 7 1 0 1.187342 0.000000 -1.806718 8 9 0 3.498807 0.000000 -0.682333 9 1 0 3.321763 0.000000 1.881993 10 1 0 1.165559 0.000000 3.141636 11 1 0 -0.979204 0.000000 1.908806 12 1 0 -0.979253 0.000000 -0.565033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389043 0.000000 3 C 2.404519 1.389043 0.000000 4 C 2.784464 2.410658 1.388556 0.000000 5 C 2.378288 2.747741 2.378288 1.381110 0.000000 6 C 1.388556 2.410658 2.784464 2.422585 1.381110 7 H 2.167461 3.403707 3.865914 3.390404 2.132918 8 F 3.602537 4.091715 3.602537 2.344610 1.343975 9 H 3.865914 3.403707 2.167461 1.081869 2.132918 10 H 3.386617 2.146988 1.082533 2.139858 3.361067 11 H 2.146026 1.081928 2.146026 3.389960 3.829668 12 H 1.082533 2.146988 3.386617 3.866996 3.361067 6 7 8 9 10 6 C 0.000000 7 H 1.081869 0.000000 8 F 2.344610 2.570430 0.000000 9 H 3.390404 4.261730 2.570430 0.000000 10 H 3.866996 4.948402 4.479596 2.497182 0.000000 11 H 3.389960 4.301051 5.173643 4.301051 2.473839 12 H 2.139858 2.497182 4.479596 4.948402 4.282477 11 12 11 H 0.000000 12 H 2.473839 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 1.202259 -1.128523 2 6 0 0.000000 0.000000 -1.824234 3 6 0 0.000000 -1.202259 -1.128523 4 6 0 0.000000 -1.211292 0.260003 5 6 0 0.000000 0.000000 0.923507 6 6 0 0.000000 1.211292 0.260003 7 1 0 0.000000 2.130865 0.829940 8 9 0 0.000000 0.000000 2.267481 9 1 0 0.000000 -2.130865 0.829940 10 1 0 0.000000 -2.141239 -1.667221 11 1 0 0.000000 0.000000 -2.906162 12 1 0 0.000000 2.141239 -1.667221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235902 2.5909386 1.7835612 ********************************************************************** 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) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (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 -- -25.25350 -10.63108 -10.55624 -10.55621 -10.55272 Alpha occ. eigenvalues -- -10.55271 -10.54874 -1.37353 -0.97768 -0.86272 Alpha occ. eigenvalues -- -0.85435 -0.71745 -0.70791 -0.63508 -0.57893 Alpha occ. eigenvalues -- -0.57853 -0.56906 -0.52244 -0.50692 -0.48658 Alpha occ. eigenvalues -- -0.44324 -0.43959 -0.41564 -0.32264 -0.30815 Alpha virt. eigenvalues -- 0.00651 0.01428 0.01977 0.02559 0.03113 Alpha virt. eigenvalues -- 0.04667 0.04963 0.06797 0.07667 0.09274 Alpha virt. eigenvalues -- 0.09467 0.09468 0.10261 0.13635 0.13798 Alpha virt. eigenvalues -- 0.14022 0.14367 0.14960 0.15790 0.15842 Alpha virt. eigenvalues -- 0.17440 0.19076 0.19198 0.20966 0.21569 Alpha virt. eigenvalues -- 0.22272 0.22585 0.23020 0.24720 0.24813 Alpha virt. eigenvalues -- 0.25413 0.25910 0.27350 0.32792 0.32882 Alpha virt. eigenvalues -- 0.34356 0.36286 0.38115 0.38511 0.40625 Alpha virt. eigenvalues -- 0.43176 0.47818 0.51051 0.51351 0.52931 Alpha virt. eigenvalues -- 0.54727 0.54741 0.55061 0.55697 0.56713 Alpha virt. eigenvalues -- 0.57589 0.59438 0.62528 0.63533 0.64877 Alpha virt. eigenvalues -- 0.65676 0.67307 0.67865 0.68370 0.70587 Alpha virt. eigenvalues -- 0.72369 0.74490 0.75896 0.79590 0.80019 Alpha virt. eigenvalues -- 0.81920 0.82537 0.84269 0.84428 0.85062 Alpha virt. eigenvalues -- 0.86781 0.87396 0.87600 0.91111 0.91814 Alpha virt. eigenvalues -- 0.92553 1.02753 1.03444 1.13308 1.14908 Alpha virt. eigenvalues -- 1.16845 1.18651 1.23295 1.24228 1.26334 Alpha virt. eigenvalues -- 1.33651 1.33995 1.34633 1.34848 1.36187 Alpha virt. eigenvalues -- 1.37980 1.38925 1.41490 1.46311 1.50188 Alpha virt. eigenvalues -- 1.50863 1.54729 1.55654 1.57667 1.58215 Alpha virt. eigenvalues -- 1.58962 1.64325 1.69881 1.71215 1.78152 Alpha virt. eigenvalues -- 1.80846 1.88475 1.89925 2.01185 2.08908 Alpha virt. eigenvalues -- 2.10548 2.15929 2.19070 2.23351 2.28500 Alpha virt. eigenvalues -- 2.38031 2.38109 2.43029 2.48132 2.58022 Alpha virt. eigenvalues -- 2.65194 2.67388 2.68732 2.75321 2.75858 Alpha virt. eigenvalues -- 2.76324 2.78289 2.83212 2.86386 2.89421 Alpha virt. eigenvalues -- 2.89972 2.93193 2.94310 2.97702 3.01311 Alpha virt. eigenvalues -- 3.04761 3.11505 3.13286 3.15216 3.17402 Alpha virt. eigenvalues -- 3.21555 3.21965 3.27538 3.27836 3.28081 Alpha virt. eigenvalues -- 3.29229 3.30190 3.34588 3.39966 3.43205 Alpha virt. eigenvalues -- 3.45098 3.46059 3.46372 3.57193 3.57489 Alpha virt. eigenvalues -- 3.59222 3.59254 3.59738 3.62978 3.65066 Alpha virt. eigenvalues -- 3.73820 3.74364 3.75580 3.79179 3.81411 Alpha virt. eigenvalues -- 3.85970 3.89134 3.89498 3.93231 3.94761 Alpha virt. eigenvalues -- 3.96968 4.00916 4.10832 4.51221 4.51358 Alpha virt. eigenvalues -- 4.63548 4.80849 4.81880 5.27976 6.47553 Alpha virt. eigenvalues -- 6.63126 6.90411 9.11024 9.16499 9.28173 Alpha virt. eigenvalues -- 9.53039 9.72970 23.68134 24.06990 24.08334 Alpha virt. eigenvalues -- 24.13670 24.17466 24.21047 66.99708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979612 0.516751 0.016085 -0.332120 0.061340 0.585939 2 C 0.516751 4.968585 0.516751 0.093095 -0.377261 0.093095 3 C 0.016085 0.516751 4.979612 0.585939 0.061340 -0.332120 4 C -0.332120 0.093095 0.585939 6.220637 -0.031352 -0.744432 5 C 0.061340 -0.377261 0.061340 -0.031352 5.937536 -0.031352 6 C 0.585939 0.093095 -0.332120 -0.744432 -0.031352 6.220637 7 H -0.032564 0.013227 -0.007173 0.024582 -0.052991 0.404620 8 F 0.007291 -0.038611 0.007291 -0.293435 0.570854 -0.293435 9 H -0.007173 0.013227 -0.032564 0.404620 -0.052991 0.024582 10 H 0.014757 -0.023785 0.377755 -0.018351 -0.001213 -0.006799 11 H -0.029295 0.381145 -0.029295 0.011949 -0.000914 0.011949 12 H 0.377755 -0.023785 0.014757 -0.006799 -0.001213 -0.018351 7 8 9 10 11 12 1 C -0.032564 0.007291 -0.007173 0.014757 -0.029295 0.377755 2 C 0.013227 -0.038611 0.013227 -0.023785 0.381145 -0.023785 3 C -0.007173 0.007291 -0.032564 0.377755 -0.029295 0.014757 4 C 0.024582 -0.293435 0.404620 -0.018351 0.011949 -0.006799 5 C -0.052991 0.570854 -0.052991 -0.001213 -0.000914 -0.001213 6 C 0.404620 -0.293435 0.024582 -0.006799 0.011949 -0.018351 7 H 0.515772 0.000500 -0.000188 0.000077 -0.000262 -0.004512 8 F 0.000500 9.339491 0.000500 -0.000353 0.000097 -0.000353 9 H -0.000188 0.000500 0.515772 -0.004512 -0.000262 0.000077 10 H 0.000077 -0.000353 -0.004512 0.539103 -0.004584 -0.000305 11 H -0.000262 0.000097 -0.000262 -0.004584 0.538829 -0.004584 12 H -0.004512 -0.000353 0.000077 -0.000305 -0.004584 0.539103 Mulliken charges: 1 1 C -0.158378 2 C -0.132435 3 C -0.158378 4 C 0.085669 5 C -0.081782 6 C 0.085669 7 H 0.138912 8 F -0.299838 9 H 0.138912 10 H 0.128211 11 H 0.125227 12 H 0.128211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030167 2 C -0.007207 3 C -0.030167 4 C 0.224580 5 C -0.081782 6 C 0.224580 8 F -0.299838 Electronic spatial extent (au): = 645.2820 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6635 YY= -34.2111 ZZ= -40.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1804 YY= 5.2720 ZZ= -1.0917 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7824 XYY= 0.0000 XXY= 0.0000 XXZ= 8.9965 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.7426 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.3000 YYYY= -263.7119 ZZZZ= -471.2154 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.2074 XXZZ= -92.9122 YYZZ= -115.7652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.704326573395D+02 E-N=-1.316381959502D+03 KE= 3.303164752558D+02 Symmetry A1 KE= 2.327293985767D+02 Symmetry A2 KE= 2.197510117441D+00 Symmetry B1 KE= 1.048379738071D+01 Symmetry B2 KE= 8.490576918095D+01 B after Tr= 0.001256 0.000000 -0.000727 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 H,6,B6,1,A5,2,D4,0 F,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=1.38904313 B2=1.38904313 B3=1.38855572 B4=1.38111048 B5=1.38855572 B6=1.0818694 B7=1.34397464 B8=1.0818694 B9=1.08253268 B10=1.08192778 B11=1.08253268 A1=119.88670364 A2=120.42937671 A3=118.3396581 A4=120.42937671 A5=122.16272328 A6=118.71238664 A7=119.49761862 A8=119.47039637 A9=120.05664818 A10=120.10022691 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. 1\1\GINC-COMPUTE-0-1\FOpt\RM062X\6-311+G(2d,p)\C6H5F1\ZDANOVSKAIA\31-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Fluorobe nzene\\0,1\C,-0.0427142846,-0.0000000005,-0.022103897\C,-0.0427487728, 0.0000000007,1.3669392347\C,1.1615516716,0.0000000011,2.0591106461\C,2 .3679050391,0.0000000003,1.3715071667\C,2.3355389698,-0.0000000009,-0. 0092240118\C,1.1545910433,-0.0000000013,-0.7253442144\H,1.1873422675,- 0.0000000022,-1.8067177646\F,3.4988069011,-0.0000000017,-0.6823328809\ H,3.3217634702,0.0000000005,1.8819927112\H,1.1655590417,0.000000002,3. 141635904\H,-0.9792038604,0.0000000013,1.9088059948\H,-0.9792533363,-0 .0000000007,-0.5650326194\\Version=EM64L-G09RevD.01\State=1-A1\HF=-331 .4509697\RMSD=9.094e-09\RMSF=2.909e-05\Dipole=-0.5510149,0.,0.3188371\ Quadrupole=0.3751416,-3.1080062,2.7328646,0.,2.0509686,0.\PG=C02V [C2( H1C1C1F1),SGV(C4H4)]\\@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 10 minutes 15.5 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:46:25 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124981/Gau-20827.chk" ------------- Fluorobenzene ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0427142849,0.0000000003,-0.022103896 C,0,-0.0427487731,0.0000000015,1.3669392358 C,0,1.1615516713,0.0000000018,2.0591106471 C,0,2.3679050388,0.000000001,1.3715071677 C,0,2.3355389695,-0.0000000001,-0.0092240108 C,0,1.154591043,-0.0000000005,-0.7253442134 H,0,1.1873422672,-0.0000000014,-1.8067177636 F,0,3.4988069008,-0.0000000009,-0.6823328799 H,0,3.3217634699,0.0000000013,1.8819927123 H,0,1.1655590414,0.0000000027,3.141635905 H,0,-0.9792038607,0.0000000021,1.9088059958 H,0,-0.9792533366,0.,-0.5650326184 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.389 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0825 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.389 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3886 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0825 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3811 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3811 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.344 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4294 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1002 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.4704 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8867 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.0566 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.0566 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4294 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1002 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.4704 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3397 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 122.1627 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.4976 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.5752 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.7124 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.7124 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.3397 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 122.1627 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4976 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 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 -0.042714 0.000000 -0.022104 2 6 0 -0.042749 0.000000 1.366939 3 6 0 1.161552 0.000000 2.059111 4 6 0 2.367905 0.000000 1.371507 5 6 0 2.335539 0.000000 -0.009224 6 6 0 1.154591 0.000000 -0.725344 7 1 0 1.187342 0.000000 -1.806718 8 9 0 3.498807 0.000000 -0.682333 9 1 0 3.321763 0.000000 1.881993 10 1 0 1.165559 0.000000 3.141636 11 1 0 -0.979204 0.000000 1.908806 12 1 0 -0.979253 0.000000 -0.565033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389043 0.000000 3 C 2.404519 1.389043 0.000000 4 C 2.784464 2.410658 1.388556 0.000000 5 C 2.378288 2.747741 2.378288 1.381110 0.000000 6 C 1.388556 2.410658 2.784464 2.422585 1.381110 7 H 2.167461 3.403707 3.865914 3.390404 2.132918 8 F 3.602537 4.091715 3.602537 2.344610 1.343975 9 H 3.865914 3.403707 2.167461 1.081869 2.132918 10 H 3.386617 2.146988 1.082533 2.139858 3.361067 11 H 2.146026 1.081928 2.146026 3.389960 3.829668 12 H 1.082533 2.146988 3.386617 3.866996 3.361067 6 7 8 9 10 6 C 0.000000 7 H 1.081869 0.000000 8 F 2.344610 2.570430 0.000000 9 H 3.390404 4.261730 2.570430 0.000000 10 H 3.866996 4.948402 4.479596 2.497182 0.000000 11 H 3.389960 4.301051 5.173643 4.301051 2.473839 12 H 2.139858 2.497182 4.479596 4.948402 4.282477 11 12 11 H 0.000000 12 H 2.473839 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 1.202259 -1.128523 2 6 0 0.000000 0.000000 -1.824234 3 6 0 0.000000 -1.202259 -1.128523 4 6 0 0.000000 -1.211292 0.260003 5 6 0 0.000000 0.000000 0.923507 6 6 0 0.000000 1.211292 0.260003 7 1 0 0.000000 2.130865 0.829940 8 9 0 0.000000 0.000000 2.267481 9 1 0 0.000000 -2.130865 0.829940 10 1 0 0.000000 -2.141239 -1.667221 11 1 0 0.000000 0.000000 -2.906162 12 1 0 0.000000 2.141239 -1.667221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7235902 2.5909386 1.7835612 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 270.4326573395 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= 4.31D-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-13362/124981/Gau-20827.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) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (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(RM062X) = -331.450969670 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0034 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 0.12239963D+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. 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= 5.63D+01 4.49D+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= 8.87D+00 6.32D-01. 27 vectors produced by pass 2 Test12= 1.80D-14 3.70D-09 XBig12= 1.52D-01 9.15D-02. 27 vectors produced by pass 3 Test12= 1.80D-14 3.70D-09 XBig12= 1.41D-03 5.47D-03. 27 vectors produced by pass 4 Test12= 1.80D-14 3.70D-09 XBig12= 1.10D-05 4.96D-04. 27 vectors produced by pass 5 Test12= 1.80D-14 3.70D-09 XBig12= 5.37D-08 2.85D-05. 25 vectors produced by pass 6 Test12= 1.80D-14 3.70D-09 XBig12= 2.28D-10 1.81D-06. 9 vectors produced by pass 7 Test12= 1.80D-14 3.70D-09 XBig12= 1.12D-12 1.50D-07. 7 vectors produced by pass 8 Test12= 1.80D-14 3.70D-09 XBig12= 5.80D-14 4.67D-08. 4 vectors produced by pass 9 Test12= 1.80D-14 3.70D-09 XBig12= 2.14D-15 1.22D-08. 2 vectors produced by pass 10 Test12= 1.80D-14 3.70D-09 XBig12= 5.06D-16 6.48D-09. 1 vectors produced by pass 11 Test12= 1.80D-14 3.70D-09 XBig12= 2.66D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 210 with 27 vectors. Isotropic polarizability for W= 0.000000 65.24 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) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (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 -- -25.25350 -10.63108 -10.55624 -10.55621 -10.55272 Alpha occ. eigenvalues -- -10.55271 -10.54874 -1.37353 -0.97768 -0.86272 Alpha occ. eigenvalues -- -0.85435 -0.71745 -0.70791 -0.63508 -0.57893 Alpha occ. eigenvalues -- -0.57853 -0.56906 -0.52244 -0.50692 -0.48658 Alpha occ. eigenvalues -- -0.44324 -0.43959 -0.41564 -0.32264 -0.30815 Alpha virt. eigenvalues -- 0.00651 0.01428 0.01977 0.02559 0.03113 Alpha virt. eigenvalues -- 0.04667 0.04963 0.06797 0.07667 0.09274 Alpha virt. eigenvalues -- 0.09467 0.09468 0.10261 0.13635 0.13798 Alpha virt. eigenvalues -- 0.14022 0.14367 0.14960 0.15790 0.15842 Alpha virt. eigenvalues -- 0.17440 0.19076 0.19198 0.20966 0.21569 Alpha virt. eigenvalues -- 0.22272 0.22585 0.23020 0.24720 0.24813 Alpha virt. eigenvalues -- 0.25413 0.25910 0.27350 0.32792 0.32882 Alpha virt. eigenvalues -- 0.34356 0.36286 0.38115 0.38511 0.40625 Alpha virt. eigenvalues -- 0.43176 0.47818 0.51051 0.51351 0.52931 Alpha virt. eigenvalues -- 0.54727 0.54741 0.55061 0.55697 0.56713 Alpha virt. eigenvalues -- 0.57589 0.59438 0.62528 0.63533 0.64877 Alpha virt. eigenvalues -- 0.65676 0.67307 0.67865 0.68370 0.70587 Alpha virt. eigenvalues -- 0.72370 0.74490 0.75896 0.79590 0.80019 Alpha virt. eigenvalues -- 0.81920 0.82537 0.84269 0.84428 0.85062 Alpha virt. eigenvalues -- 0.86781 0.87396 0.87600 0.91111 0.91814 Alpha virt. eigenvalues -- 0.92553 1.02754 1.03444 1.13308 1.14908 Alpha virt. eigenvalues -- 1.16845 1.18651 1.23295 1.24228 1.26334 Alpha virt. eigenvalues -- 1.33651 1.33995 1.34634 1.34848 1.36187 Alpha virt. eigenvalues -- 1.37980 1.38925 1.41490 1.46311 1.50188 Alpha virt. eigenvalues -- 1.50863 1.54729 1.55654 1.57667 1.58215 Alpha virt. eigenvalues -- 1.58962 1.64325 1.69881 1.71215 1.78152 Alpha virt. eigenvalues -- 1.80846 1.88475 1.89925 2.01185 2.08908 Alpha virt. eigenvalues -- 2.10548 2.15929 2.19070 2.23351 2.28500 Alpha virt. eigenvalues -- 2.38031 2.38109 2.43029 2.48132 2.58022 Alpha virt. eigenvalues -- 2.65194 2.67388 2.68732 2.75321 2.75858 Alpha virt. eigenvalues -- 2.76324 2.78289 2.83212 2.86386 2.89421 Alpha virt. eigenvalues -- 2.89972 2.93193 2.94310 2.97702 3.01311 Alpha virt. eigenvalues -- 3.04761 3.11505 3.13286 3.15216 3.17402 Alpha virt. eigenvalues -- 3.21555 3.21965 3.27538 3.27836 3.28081 Alpha virt. eigenvalues -- 3.29229 3.30190 3.34588 3.39966 3.43205 Alpha virt. eigenvalues -- 3.45098 3.46059 3.46372 3.57193 3.57489 Alpha virt. eigenvalues -- 3.59222 3.59254 3.59738 3.62978 3.65066 Alpha virt. eigenvalues -- 3.73820 3.74364 3.75580 3.79179 3.81411 Alpha virt. eigenvalues -- 3.85970 3.89134 3.89498 3.93231 3.94761 Alpha virt. eigenvalues -- 3.96968 4.00916 4.10832 4.51221 4.51358 Alpha virt. eigenvalues -- 4.63548 4.80849 4.81880 5.27976 6.47553 Alpha virt. eigenvalues -- 6.63126 6.90411 9.11024 9.16499 9.28173 Alpha virt. eigenvalues -- 9.53039 9.72970 23.68134 24.06990 24.08334 Alpha virt. eigenvalues -- 24.13670 24.17466 24.21047 66.99708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.979612 0.516751 0.016085 -0.332119 0.061340 0.585939 2 C 0.516751 4.968585 0.516751 0.093095 -0.377261 0.093095 3 C 0.016085 0.516751 4.979612 0.585939 0.061340 -0.332119 4 C -0.332119 0.093095 0.585939 6.220636 -0.031352 -0.744432 5 C 0.061340 -0.377261 0.061340 -0.031352 5.937536 -0.031352 6 C 0.585939 0.093095 -0.332119 -0.744432 -0.031352 6.220636 7 H -0.032564 0.013227 -0.007173 0.024582 -0.052991 0.404620 8 F 0.007291 -0.038611 0.007291 -0.293435 0.570854 -0.293435 9 H -0.007173 0.013227 -0.032564 0.404620 -0.052991 0.024582 10 H 0.014757 -0.023785 0.377755 -0.018351 -0.001213 -0.006799 11 H -0.029295 0.381145 -0.029295 0.011949 -0.000914 0.011949 12 H 0.377755 -0.023785 0.014757 -0.006799 -0.001213 -0.018351 7 8 9 10 11 12 1 C -0.032564 0.007291 -0.007173 0.014757 -0.029295 0.377755 2 C 0.013227 -0.038611 0.013227 -0.023785 0.381145 -0.023785 3 C -0.007173 0.007291 -0.032564 0.377755 -0.029295 0.014757 4 C 0.024582 -0.293435 0.404620 -0.018351 0.011949 -0.006799 5 C -0.052991 0.570854 -0.052991 -0.001213 -0.000914 -0.001213 6 C 0.404620 -0.293435 0.024582 -0.006799 0.011949 -0.018351 7 H 0.515773 0.000500 -0.000188 0.000077 -0.000262 -0.004512 8 F 0.000500 9.339491 0.000500 -0.000353 0.000097 -0.000353 9 H -0.000188 0.000500 0.515773 -0.004512 -0.000262 0.000077 10 H 0.000077 -0.000353 -0.004512 0.539103 -0.004584 -0.000305 11 H -0.000262 0.000097 -0.000262 -0.004584 0.538829 -0.004584 12 H -0.004512 -0.000353 0.000077 -0.000305 -0.004584 0.539103 Mulliken charges: 1 1 C -0.158378 2 C -0.132435 3 C -0.158378 4 C 0.085670 5 C -0.081782 6 C 0.085670 7 H 0.138911 8 F -0.299838 9 H 0.138911 10 H 0.128211 11 H 0.125228 12 H 0.128211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030167 2 C -0.007208 3 C -0.030167 4 C 0.224581 5 C -0.081782 6 C 0.224581 8 F -0.299838 APT charges: 1 1 C 0.014138 2 C -0.105633 3 C 0.014138 4 C -0.126142 5 C 0.583248 6 C -0.126142 7 H 0.076796 8 F -0.562520 9 H 0.076796 10 H 0.052077 11 H 0.051166 12 H 0.052077 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.066215 2 C -0.054467 3 C 0.066215 4 C -0.049346 5 C 0.583248 6 C -0.049346 8 F -0.562520 Electronic spatial extent (au): = 645.2821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6635 YY= -34.2111 ZZ= -40.5748 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1804 YY= 5.2720 ZZ= -1.0917 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7824 XYY= 0.0000 XXY= 0.0000 XXZ= 8.9965 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.7426 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -49.3000 YYYY= -263.7119 ZZZZ= -471.2155 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -64.2074 XXZZ= -92.9122 YYZZ= -115.7652 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.704326573395D+02 E-N=-1.316381951032D+03 KE= 3.303164722517D+02 Symmetry A1 KE= 2.327293973479D+02 Symmetry A2 KE= 2.197509903998D+00 Symmetry B1 KE= 1.048379709133D+01 Symmetry B2 KE= 8.490576790847D+01 Exact polarizability: 40.820 0.000 76.327 0.000 0.000 78.573 Approx polarizability: 53.997 0.000 100.923 0.000 0.000 103.409 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 --- -18.1468 0.0005 0.0009 0.0010 17.8737 40.6958 Low frequencies --- 241.6745 410.5349 427.8283 Diagonal vibrational polarizability: 5.7845332 0.6688110 4.9014632 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 -- 241.6571 410.5340 427.8241 Red. masses -- 5.3040 6.1123 2.9725 Frc consts -- 0.1825 0.6070 0.3206 IR Inten -- 0.0629 2.3293 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.03 -0.11 0.21 0.00 0.00 2 6 0.28 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.03 0.11 -0.21 0.00 0.00 4 6 -0.28 0.00 0.00 0.00 0.24 0.07 0.21 0.00 0.00 5 6 -0.17 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 6 6 -0.28 0.00 0.00 0.00 0.24 -0.07 -0.21 0.00 0.00 7 1 -0.35 0.00 0.00 0.00 0.37 -0.27 -0.44 0.00 0.00 8 9 0.28 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 9 1 -0.35 0.00 0.00 0.00 0.37 0.27 0.44 0.00 0.00 10 1 0.07 0.00 0.00 0.00 -0.12 0.27 -0.47 0.00 0.00 11 1 0.63 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 12 1 0.07 0.00 0.00 0.00 -0.12 -0.27 0.47 0.00 0.00 4 5 6 B1 A1 B2 Frequencies -- 516.5284 527.7741 628.1787 Red. masses -- 2.8018 8.4632 6.5253 Frc consts -- 0.4404 1.3889 1.5171 IR Inten -- 11.3498 5.2952 0.1646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 0.16 0.15 0.00 0.25 -0.27 2 6 0.19 0.00 0.00 0.00 0.00 0.39 0.00 0.13 0.00 3 6 -0.13 0.00 0.00 0.00 -0.16 0.15 0.00 0.25 0.27 4 6 0.00 0.00 0.00 0.00 -0.17 0.08 0.00 -0.18 0.25 5 6 0.30 0.00 0.00 0.00 0.00 -0.29 0.00 -0.12 0.00 6 6 0.00 0.00 0.00 0.00 0.17 0.08 0.00 -0.18 -0.25 7 1 -0.38 0.00 0.00 0.00 -0.01 0.36 0.00 -0.25 -0.12 8 9 -0.07 0.00 0.00 0.00 0.00 -0.41 0.00 -0.09 0.00 9 1 -0.38 0.00 0.00 0.00 0.01 0.36 0.00 -0.25 0.12 10 1 -0.50 0.00 0.00 0.00 -0.04 -0.05 0.00 0.32 0.15 11 1 0.22 0.00 0.00 0.00 0.00 0.39 0.00 -0.31 0.00 12 1 -0.50 0.00 0.00 0.00 0.04 -0.05 0.00 0.32 -0.15 7 8 9 B1 B1 A1 Frequencies -- 706.8631 781.9651 837.5629 Red. masses -- 2.2777 1.5407 6.1448 Frc consts -- 0.6705 0.5550 2.5398 IR Inten -- 24.0919 68.8122 25.1376 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.03 0.00 0.00 0.00 0.27 -0.17 2 6 -0.13 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.21 3 6 0.17 0.00 0.00 0.03 0.00 0.00 0.00 -0.27 -0.17 4 6 -0.11 0.00 0.00 0.06 0.00 0.00 0.00 -0.18 -0.10 5 6 0.14 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.03 6 6 -0.11 0.00 0.00 0.06 0.00 0.00 0.00 0.18 -0.10 7 1 -0.54 0.00 0.00 -0.12 0.00 0.00 0.00 0.15 -0.02 8 9 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.28 9 1 -0.54 0.00 0.00 -0.12 0.00 0.00 0.00 -0.15 -0.02 10 1 -0.01 0.00 0.00 -0.52 0.00 0.00 0.00 -0.10 -0.49 11 1 -0.55 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 0.20 12 1 -0.01 0.00 0.00 -0.52 0.00 0.00 0.00 0.10 -0.49 10 11 12 A2 B1 A2 Frequencies -- 851.8281 933.3787 991.7322 Red. masses -- 1.2438 1.4575 1.3550 Frc consts -- 0.5317 0.7481 0.7852 IR Inten -- 0.0000 9.0036 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 3 6 -0.07 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 4 6 -0.08 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 5 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 6 6 0.08 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 7 1 -0.55 0.00 0.00 0.58 0.00 0.00 0.43 0.00 0.00 8 9 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.55 0.00 0.00 0.58 0.00 0.00 -0.43 0.00 0.00 10 1 0.43 0.00 0.00 -0.06 0.00 0.00 0.55 0.00 0.00 11 1 0.00 0.00 0.00 -0.52 0.00 0.00 0.00 0.00 0.00 12 1 -0.43 0.00 0.00 -0.06 0.00 0.00 -0.55 0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 1010.6979 1029.9788 1051.7585 Red. masses -- 1.2924 5.9517 1.9074 Frc consts -- 0.7779 3.7200 1.2431 IR Inten -- 0.2497 0.2131 3.9228 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.06 -0.02 0.00 -0.15 0.02 2 6 -0.10 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.15 3 6 0.08 0.00 0.00 0.00 -0.06 -0.02 0.00 0.15 0.02 4 6 -0.03 0.00 0.00 0.00 0.36 -0.17 0.00 -0.05 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 -0.36 -0.17 0.00 0.05 -0.06 7 1 0.22 0.00 0.00 0.00 -0.44 -0.08 0.00 0.28 -0.44 8 9 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.22 0.00 0.00 0.00 0.44 -0.08 0.00 -0.28 -0.44 10 1 -0.51 0.00 0.00 0.00 -0.09 0.05 0.00 0.33 -0.26 11 1 0.60 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.17 12 1 -0.51 0.00 0.00 0.00 0.09 0.05 0.00 -0.33 -0.26 16 17 18 B2 B2 A1 Frequencies -- 1098.1846 1178.8015 1179.1279 Red. masses -- 1.3862 1.1672 1.1525 Frc consts -- 0.9850 0.9556 0.9441 IR Inten -- 7.0372 0.0615 8.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 -0.04 -0.04 0.00 -0.06 -0.03 2 6 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.00 0.00 3 6 0.00 -0.04 -0.06 0.00 -0.04 0.04 0.00 0.06 -0.03 4 6 0.00 -0.04 0.09 0.00 -0.02 0.01 0.00 0.01 0.03 5 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 6 6 0.00 -0.04 -0.09 0.00 -0.02 -0.01 0.00 -0.01 0.03 7 1 0.00 0.21 -0.51 0.00 -0.09 0.11 0.00 -0.26 0.44 8 9 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.00 0.21 0.51 0.00 -0.09 -0.11 0.00 0.26 0.44 10 1 0.00 0.08 -0.29 0.00 -0.23 0.36 0.00 0.27 -0.40 11 1 0.00 0.41 0.00 0.00 0.76 0.00 0.00 0.00 0.01 12 1 0.00 0.08 0.29 0.00 -0.23 -0.36 0.00 -0.27 -0.40 19 20 21 A1 B2 B2 Frequencies -- 1281.8766 1326.5453 1348.9634 Red. masses -- 3.9268 2.1808 2.1899 Frc consts -- 3.8017 2.2611 2.3479 IR Inten -- 98.4560 0.3590 0.6558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.09 0.00 -0.10 -0.10 0.00 0.03 0.08 2 6 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 -0.16 0.00 3 6 0.00 -0.09 -0.09 0.00 -0.10 0.10 0.00 0.03 -0.08 4 6 0.00 0.03 0.11 0.00 -0.05 -0.03 0.00 0.07 0.17 5 6 0.00 0.00 0.39 0.00 0.23 0.00 0.00 -0.02 0.00 6 6 0.00 -0.03 0.11 0.00 -0.05 0.03 0.00 0.07 -0.17 7 1 0.00 0.17 -0.19 0.00 -0.21 0.29 0.00 -0.30 0.44 8 9 0.00 0.00 -0.18 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 -0.17 -0.19 0.00 -0.21 -0.29 0.00 -0.30 -0.44 10 1 0.00 0.15 -0.54 0.00 0.25 -0.51 0.00 0.11 -0.22 11 1 0.00 0.00 -0.03 0.00 0.04 0.00 0.00 0.45 0.00 12 1 0.00 -0.15 -0.54 0.00 0.25 0.51 0.00 0.11 0.22 22 23 24 B2 A1 A1 Frequencies -- 1508.2778 1548.5594 1678.9546 Red. masses -- 2.3852 2.5884 6.1945 Frc consts -- 3.1970 3.6571 10.2880 IR Inten -- 1.3323 88.4850 55.9080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.14 0.00 0.11 0.13 0.00 0.08 0.29 2 6 0.00 0.17 0.00 0.00 0.00 -0.12 0.00 0.00 -0.14 3 6 0.00 -0.03 -0.14 0.00 -0.11 0.13 0.00 -0.08 0.29 4 6 0.00 -0.05 0.11 0.00 0.11 0.07 0.00 -0.10 -0.31 5 6 0.00 0.15 0.00 0.00 0.00 -0.19 0.00 0.00 0.24 6 6 0.00 -0.05 -0.11 0.00 -0.11 0.07 0.00 0.10 -0.31 7 1 0.00 -0.21 0.12 0.00 0.14 -0.38 0.00 -0.26 0.28 8 9 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 0.00 -0.03 9 1 0.00 -0.21 -0.12 0.00 -0.14 -0.38 0.00 0.26 0.28 10 1 0.00 -0.28 0.25 0.00 0.21 -0.46 0.00 0.23 -0.22 11 1 0.00 -0.69 0.00 0.00 0.00 -0.14 0.00 0.00 -0.16 12 1 0.00 -0.28 -0.25 0.00 -0.21 -0.46 0.00 -0.23 -0.22 25 26 27 B2 A1 B2 Frequencies -- 1686.8865 3188.4509 3196.9912 Red. masses -- 6.8905 1.0866 1.0911 Frc consts -- 11.5524 6.5085 6.5707 IR Inten -- 8.9071 0.0055 4.5718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.10 0.00 0.04 -0.02 0.00 0.05 -0.03 2 6 0.00 -0.37 0.00 0.00 0.00 0.05 0.00 0.00 0.00 3 6 0.00 0.22 -0.10 0.00 -0.04 -0.02 0.00 0.05 0.03 4 6 0.00 -0.23 -0.09 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.23 0.09 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.00 -0.05 -0.27 0.00 0.10 0.06 0.00 0.14 0.08 8 9 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.05 0.27 0.00 -0.10 0.06 0.00 0.14 -0.08 10 1 0.00 0.02 0.28 0.00 0.47 0.27 0.00 -0.59 -0.34 11 1 0.00 0.39 0.00 0.00 0.00 -0.61 0.00 0.01 0.00 12 1 0.00 0.02 -0.28 0.00 -0.47 0.27 0.00 -0.59 0.34 28 29 30 A1 B2 A1 Frequencies -- 3208.8348 3223.4643 3224.1736 Red. masses -- 1.0956 1.0947 1.0959 Frc consts -- 6.6466 6.7018 6.7120 IR Inten -- 5.8452 0.0792 0.0883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 4 6 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.05 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 7 1 0.00 -0.19 -0.11 0.00 0.59 0.36 0.00 0.56 0.34 8 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.19 -0.11 0.00 0.59 -0.36 0.00 -0.56 0.34 10 1 0.00 -0.33 -0.19 0.00 0.14 0.08 0.00 -0.20 -0.11 11 1 0.00 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 -0.15 12 1 0.00 0.33 -0.19 0.00 0.14 -0.08 0.00 0.20 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 9 and mass 18.99840 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 -- 315.31629 696.558851011.87513 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27469 0.12435 0.08560 Rotational constants (GHZ): 5.72359 2.59094 1.78356 Zero-point vibrational energy 244195.8 (Joules/Mol) 58.36420 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 347.69 590.67 615.54 743.17 759.35 (Kelvin) 903.81 1017.02 1125.07 1205.06 1225.59 1342.92 1426.88 1454.17 1481.91 1513.24 1580.04 1696.03 1696.50 1844.33 1908.60 1940.86 2170.07 2228.03 2415.64 2427.05 4587.46 4599.75 4616.79 4637.84 4638.86 Zero-point correction= 0.093009 (Hartree/Particle) Thermal correction to Energy= 0.098101 Thermal correction to Enthalpy= 0.099045 Thermal correction to Gibbs Free Energy= 0.064878 Sum of electronic and zero-point Energies= -331.357960 Sum of electronic and thermal Energies= -331.352869 Sum of electronic and thermal Enthalpies= -331.351925 Sum of electronic and thermal Free Energies= -331.386092 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.559 19.857 71.911 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.598 Rotational 0.889 2.981 25.522 Vibrational 59.782 13.895 6.792 Vibration 1 0.658 1.777 1.791 Vibration 2 0.775 1.447 0.925 Vibration 3 0.789 1.410 0.866 Vibration 4 0.872 1.213 0.618 Vibration 5 0.883 1.189 0.592 Q Log10(Q) Ln(Q) Total Bot 0.143982D-29 -29.841692 -68.713035 Total V=0 0.869991D+13 12.939515 29.794334 Vib (Bot) 0.461275D-42 -42.336041 -97.482336 Vib (Bot) 1 0.810787D+00 -0.091093 -0.209750 Vib (Bot) 2 0.430784D+00 -0.365740 -0.842148 Vib (Bot) 3 0.407958D+00 -0.389385 -0.896592 Vib (Bot) 4 0.313491D+00 -0.503775 -1.159984 Vib (Bot) 5 0.303653D+00 -0.517622 -1.191869 Vib (V=0) 0.278719D+01 0.445166 1.025033 Vib (V=0) 1 0.145256D+01 0.162135 0.373329 Vib (V=0) 2 0.115998D+01 0.064451 0.148404 Vib (V=0) 3 0.114531D+01 0.058924 0.135678 Vib (V=0) 4 0.109015D+01 0.037486 0.086315 Vib (V=0) 5 0.108498D+01 0.035423 0.081564 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369928D+08 7.568117 17.426233 Rotational 0.843785D+05 4.926232 11.343068 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003151 0.000000000 -0.000047439 2 6 0.000026895 0.000000000 -0.000015563 3 6 0.000039559 0.000000000 0.000026372 4 6 -0.000061412 0.000000000 -0.000050135 5 6 -0.000055261 0.000000000 0.000031976 6 6 0.000012863 0.000000000 0.000078227 7 1 -0.000009633 0.000000000 -0.000018397 8 9 0.000072024 0.000000000 -0.000041676 9 1 0.000011150 0.000000000 0.000017519 10 1 -0.000009056 0.000000000 0.000001077 11 1 -0.000018530 0.000000000 0.000010722 12 1 -0.000005447 0.000000000 0.000007315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078227 RMS 0.000029128 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083212 RMS 0.000015466 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 --- 0.01745 0.01763 0.01846 0.02293 0.02435 Eigenvalues --- 0.02617 0.02892 0.03021 0.03552 0.10336 Eigenvalues --- 0.10708 0.11160 0.12265 0.12362 0.17901 Eigenvalues --- 0.18962 0.19572 0.22002 0.29161 0.35940 Eigenvalues --- 0.35948 0.36241 0.36590 0.36614 0.39267 Eigenvalues --- 0.43005 0.46203 0.49140 0.49149 0.54250 Angle between quadratic step and forces= 27.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.39D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00001 0.00000 0.00002 0.00002 2.62493 R2 2.62399 -0.00002 0.00000 -0.00004 -0.00004 2.62395 R3 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R4 2.62491 0.00001 0.00000 0.00002 0.00002 2.62493 R5 2.04455 0.00002 0.00000 0.00006 0.00006 2.04461 R6 2.62399 -0.00002 0.00000 -0.00004 -0.00004 2.62395 R7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 R8 2.60992 -0.00002 0.00000 -0.00005 -0.00005 2.60987 R9 2.04444 0.00002 0.00000 0.00006 0.00006 2.04449 R10 2.60992 -0.00002 0.00000 -0.00005 -0.00005 2.60987 R11 2.53974 0.00008 0.00000 0.00019 0.00019 2.53993 R12 2.04444 0.00002 0.00000 0.00006 0.00006 2.04449 A1 2.10189 -0.00002 0.00000 -0.00008 -0.00008 2.10181 A2 2.09614 0.00000 0.00000 -0.00004 -0.00004 2.09611 A3 2.08515 0.00002 0.00000 0.00011 0.00011 2.08527 A4 2.09242 0.00001 0.00000 0.00005 0.00005 2.09246 A5 2.09538 0.00000 0.00000 -0.00002 -0.00002 2.09536 A6 2.09538 0.00000 0.00000 -0.00002 -0.00002 2.09536 A7 2.10189 -0.00002 0.00000 -0.00008 -0.00008 2.10181 A8 2.09614 0.00000 0.00000 -0.00004 -0.00004 2.09611 A9 2.08515 0.00002 0.00000 0.00011 0.00011 2.08527 A10 2.06542 0.00002 0.00000 0.00010 0.00010 2.06551 A11 2.13214 -0.00002 0.00000 -0.00014 -0.00014 2.13200 A12 2.08563 0.00000 0.00000 0.00005 0.00005 2.08567 A13 2.13934 -0.00002 0.00000 -0.00008 -0.00008 2.13926 A14 2.07192 0.00001 0.00000 0.00004 0.00004 2.07196 A15 2.07192 0.00001 0.00000 0.00004 0.00004 2.07196 A16 2.06542 0.00002 0.00000 0.00010 0.00010 2.06551 A17 2.13214 -0.00002 0.00000 -0.00014 -0.00014 2.13200 A18 2.08563 0.00000 0.00000 0.00005 0.00005 2.08567 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 0.000083 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.085746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.389 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3886 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0825 -DE/DX = 0.0 ! ! R4 R(2,3) 1.389 -DE/DX = 0.0 ! ! R5 R(2,11) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3886 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0825 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3811 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3811 -DE/DX = 0.0 ! ! R11 R(5,8) 1.344 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4294 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.1002 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.4704 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8867 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.0566 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.0566 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4294 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1002 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.4704 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.3397 -DE/DX = 0.0 ! ! A11 A(3,4,9) 122.1627 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.4976 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.5752 -DE/DX = 0.0 ! ! A14 A(4,5,8) 118.7124 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.7124 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.3397 -DE/DX = 0.0 ! ! A17 A(1,6,7) 122.1627 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4976 -DE/DX = 0.0 ! ! 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 1\1\GINC-COMPUTE-0-1\Freq\RM062X\6-311+G(2d,p)\C6H5F1\ZDANOVSKAIA\31-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31 1+G(2d,p) Freq\\Fluorobenzene\\0,1\C,-0.0427142849,0.0000000003,-0.022 103896\C,-0.0427487731,0.0000000015,1.3669392358\C,1.1615516713,0.0000 000018,2.0591106471\C,2.3679050388,0.000000001,1.3715071677\C,2.335538 9695,-0.0000000001,-0.0092240108\C,1.154591043,-0.0000000005,-0.725344 2134\H,1.1873422672,-0.0000000014,-1.8067177636\F,3.4988069008,-0.0000 000009,-0.6823328799\H,3.3217634699,0.0000000013,1.8819927123\H,1.1655 590414,0.0000000027,3.141635905\H,-0.9792038607,0.0000000021,1.9088059 958\H,-0.9792533366,0.,-0.5650326184\\Version=EM64L-G09RevD.01\State=1 -A1\HF=-331.4509697\RMSD=3.565e-09\RMSF=2.913e-05\ZeroPoint=0.0930093\ 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File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed May 31 16:47:51 2017.