Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146419/Gau-2717669.inp" -scrdir="/scratch/webmo-1704971/146419/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717670. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C6H4FCl chlorofluorobenzene --------------------------- 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 Cl 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.49 B8 1.09 B9 1.09 B10 1.76 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.76 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.49 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 9 0 3.757684 0.000000 -0.745000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 17 0 -1.524205 0.000000 2.304500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 F 3.830824 4.339000 3.830824 2.524244 1.490000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 Cl 2.762955 1.760000 2.762955 4.087366 4.609000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 F 2.524244 2.736514 0.000000 9 H 3.454536 4.355242 2.736514 0.000000 10 H 3.939000 5.029000 4.705904 2.514500 0.000000 11 Cl 4.087366 4.946835 6.099000 4.946835 2.907976 12 H 2.184034 2.514500 4.705904 5.029000 4.355242 11 12 11 Cl 0.000000 12 H 2.907976 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 0.289432 2 6 0 0.000000 0.000000 1.001682 3 6 0 -0.000000 -1.233653 0.289432 4 6 0 -0.000000 -1.233653 -1.135068 5 6 0 -0.000000 0.000000 -1.847318 6 6 0 0.000000 1.233653 -1.135068 7 1 0 0.000000 2.177621 -1.680068 8 9 0 -0.000000 0.000000 -3.337318 9 1 0 -0.000000 -2.177621 -1.680068 10 1 0 -0.000000 -2.177621 0.834432 11 17 0 0.000000 0.000000 2.761682 12 1 0 0.000000 2.177621 0.834432 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 0.8845972 0.7617124 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 381.1495632561 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= 248 RedAO= T EigKep= 3.58D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -791.193262104 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57059 -24.68930 -10.29306 -10.26533 -10.22070 Alpha occ. eigenvalues -- -10.22066 -10.22012 -10.22011 -9.48444 -7.24911 Alpha occ. eigenvalues -- -7.23934 -7.23901 -1.18664 -0.90428 -0.85294 Alpha occ. eigenvalues -- -0.77916 -0.74966 -0.64646 -0.62058 -0.54742 Alpha occ. eigenvalues -- -0.50407 -0.50406 -0.47122 -0.45669 -0.44901 Alpha occ. eigenvalues -- -0.41860 -0.41168 -0.40459 -0.37994 -0.34664 Alpha occ. eigenvalues -- -0.33156 -0.28706 -0.26360 Alpha virt. eigenvalues -- -0.05314 -0.04712 -0.00976 0.00313 0.00955 Alpha virt. eigenvalues -- 0.01509 0.03120 0.04802 0.05152 0.05793 Alpha virt. eigenvalues -- 0.06243 0.06998 0.07865 0.08442 0.09101 Alpha virt. eigenvalues -- 0.10955 0.12011 0.12240 0.12745 0.12754 Alpha virt. eigenvalues -- 0.12841 0.13353 0.14440 0.16697 0.16810 Alpha virt. eigenvalues -- 0.17611 0.17775 0.18609 0.19070 0.19703 Alpha virt. eigenvalues -- 0.20300 0.20765 0.20822 0.23989 0.23996 Alpha virt. eigenvalues -- 0.25548 0.26022 0.26951 0.27019 0.29458 Alpha virt. eigenvalues -- 0.30186 0.31015 0.35430 0.37114 0.37553 Alpha virt. eigenvalues -- 0.40859 0.42335 0.42541 0.43673 0.44509 Alpha virt. eigenvalues -- 0.45160 0.45506 0.46420 0.47074 0.49574 Alpha virt. eigenvalues -- 0.51115 0.51708 0.51776 0.53410 0.53855 Alpha virt. eigenvalues -- 0.55549 0.57140 0.57221 0.58613 0.61402 Alpha virt. eigenvalues -- 0.61785 0.61949 0.64307 0.64337 0.66048 Alpha virt. eigenvalues -- 0.67797 0.70662 0.72271 0.72352 0.74227 Alpha virt. eigenvalues -- 0.74240 0.76973 0.78268 0.79013 0.79499 Alpha virt. eigenvalues -- 0.80728 0.81056 0.84506 0.85697 0.89760 Alpha virt. eigenvalues -- 0.90984 0.91778 0.98662 0.99194 1.08328 Alpha virt. eigenvalues -- 1.10506 1.13153 1.14397 1.16845 1.17769 Alpha virt. eigenvalues -- 1.19073 1.21040 1.24966 1.27540 1.28713 Alpha virt. eigenvalues -- 1.28828 1.28957 1.30284 1.32031 1.37586 Alpha virt. eigenvalues -- 1.40053 1.47415 1.47848 1.51405 1.51475 Alpha virt. eigenvalues -- 1.51941 1.52711 1.59445 1.60746 1.70583 Alpha virt. eigenvalues -- 1.71556 1.71750 1.73521 1.84995 1.93833 Alpha virt. eigenvalues -- 1.97386 2.00572 2.08667 2.09702 2.15181 Alpha virt. eigenvalues -- 2.23791 2.26587 2.29105 2.34534 2.34825 Alpha virt. eigenvalues -- 2.35642 2.35904 2.39941 2.46419 2.47409 Alpha virt. eigenvalues -- 2.47950 2.54504 2.58095 2.59156 2.62223 Alpha virt. eigenvalues -- 2.69110 2.69242 2.72235 2.75239 2.77443 Alpha virt. eigenvalues -- 2.77650 2.80306 2.80582 2.80715 2.81273 Alpha virt. eigenvalues -- 2.89364 2.93385 3.03813 3.04947 3.07135 Alpha virt. eigenvalues -- 3.09356 3.11601 3.17338 3.25848 3.26692 Alpha virt. eigenvalues -- 3.28053 3.28194 3.30452 3.33161 3.33598 Alpha virt. eigenvalues -- 3.36266 3.37564 3.44319 3.48269 3.50633 Alpha virt. eigenvalues -- 3.51118 3.52652 3.52858 3.53682 3.54728 Alpha virt. eigenvalues -- 3.57521 3.63183 3.65904 3.66573 3.71194 Alpha virt. eigenvalues -- 3.72572 3.75237 3.78407 3.84968 3.88350 Alpha virt. eigenvalues -- 3.90882 3.96892 3.99463 4.03474 4.32753 Alpha virt. eigenvalues -- 4.42383 4.51594 4.63216 4.69812 5.10683 Alpha virt. eigenvalues -- 6.33297 6.45138 6.61149 9.06710 9.10696 Alpha virt. eigenvalues -- 9.20740 9.43363 9.65054 9.86661 23.54326 Alpha virt. eigenvalues -- 23.85146 23.87623 23.91815 23.97646 23.99111 Alpha virt. eigenvalues -- 25.85617 26.22588 27.30003 66.83211 215.86493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.679021 -0.853073 -2.077053 -1.681627 0.802334 0.162261 2 C -0.853073 8.530402 -0.853073 0.094601 -1.378236 0.094601 3 C -2.077053 -0.853073 9.679021 0.162261 0.802334 -1.681627 4 C -1.681627 0.094601 0.162261 7.692948 -0.774200 0.162777 5 C 0.802334 -1.378236 0.802334 -0.774200 6.968013 -0.774200 6 C 0.162261 0.094601 -1.681627 0.162777 -0.774200 7.692948 7 H -0.103806 0.048469 -0.014464 0.040865 -0.109148 0.476993 8 F 0.042394 -0.040566 0.042394 -0.285911 0.611686 -0.285911 9 H -0.014464 0.048469 -0.103806 0.476993 -0.109148 0.040865 10 H 0.009973 -0.036444 0.384373 -0.029171 0.004148 -0.000594 11 Cl 0.286046 -0.686748 0.286046 0.069433 0.029038 0.069433 12 H 0.384373 -0.036444 0.009973 -0.000594 0.004148 -0.029171 7 8 9 10 11 12 1 C -0.103806 0.042394 -0.014464 0.009973 0.286046 0.384373 2 C 0.048469 -0.040566 0.048469 -0.036444 -0.686748 -0.036444 3 C -0.014464 0.042394 -0.103806 0.384373 0.286046 0.009973 4 C 0.040865 -0.285911 0.476993 -0.029171 0.069433 -0.000594 5 C -0.109148 0.611686 -0.109148 0.004148 0.029038 0.004148 6 C 0.476993 -0.285911 0.040865 -0.000594 0.069433 -0.029171 7 H 0.545506 -0.000107 -0.000222 0.000050 -0.000046 -0.004636 8 F -0.000107 9.252291 -0.000107 -0.000175 -0.000032 -0.000175 9 H -0.000222 -0.000107 0.545506 -0.004636 -0.000046 0.000050 10 H 0.000050 -0.000175 -0.004636 0.545554 -0.001928 -0.000147 11 Cl -0.000046 -0.000032 -0.000046 -0.001928 16.975796 -0.001928 12 H -0.004636 -0.000175 0.000050 -0.000147 -0.001928 0.545554 Mulliken charges: 1 1 C -0.636379 2 C 1.068043 3 C -0.636379 4 C 0.071623 5 C -0.076769 6 C 0.071623 7 H 0.120546 8 F -0.335782 9 H 0.120546 10 H 0.128997 11 Cl -0.025067 12 H 0.128997 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.507382 2 C 1.068043 3 C -0.507382 4 C 0.192170 5 C -0.076769 6 C 0.192170 8 F -0.335782 11 Cl -0.025067 Electronic spatial extent (au): = 1318.5236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.7957 Tot= 0.7957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.6148 YY= -44.7753 ZZ= -62.1256 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4429 YY= 9.3966 ZZ= -7.9537 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 19.8065 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3180 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.3081 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.2893 YYYY= -279.1190 ZZZZ= -1336.6857 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -70.7092 XXZZ= -222.2286 YYZZ= -245.6914 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.811495632561D+02 E-N=-2.629916295468D+03 KE= 7.880400952156D+02 Symmetry A1 KE= 5.988206100314D+02 Symmetry A2 KE= 2.242348039961D+00 Symmetry B1 KE= 5.644551956616D+01 Symmetry B2 KE= 1.305316175781D+02 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 0.019756304 0.000000000 0.014481716 2 6 0.025789456 -0.000000000 -0.014889549 3 6 -0.002663382 0.000000000 -0.024350320 4 6 -0.007776469 -0.000000000 -0.018574557 5 6 0.007390151 0.000000000 -0.004266706 6 6 0.012197803 -0.000000000 0.016021898 7 1 0.000446411 0.000000000 0.005573353 8 9 -0.062470502 -0.000000000 0.036067361 9 1 -0.004603459 0.000000000 -0.003173279 10 1 0.000601660 -0.000000000 -0.006168015 11 17 0.005689540 0.000000000 -0.003284857 12 1 0.005642488 -0.000000000 0.002562955 ------------------------------------------------------------------- Cartesian Forces: Max 0.062470502 RMS 0.015235711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072134722 RMS 0.015570070 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22978 Eigenvalues --- 0.24000 0.25000 0.25000 0.29539 0.33450 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38761 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-3.26733869D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05879942 RMS(Int)= 0.00048520 Iteration 2 RMS(Cart)= 0.00065631 RMS(Int)= 0.00011500 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00011500 ClnCor: largest displacement from symmetrization is 9.32D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02987 0.00000 -0.06571 -0.06589 2.62602 R2 2.69191 -0.03165 0.00000 -0.07024 -0.07024 2.62167 R3 2.05980 -0.00617 0.00000 -0.01620 -0.01620 2.04360 R4 2.69191 -0.02987 0.00000 -0.06571 -0.06589 2.62602 R5 3.32592 -0.00657 0.00000 -0.02003 -0.02003 3.30589 R6 2.69191 -0.03165 0.00000 -0.07024 -0.07024 2.62167 R7 2.05980 -0.00617 0.00000 -0.01620 -0.01620 2.04360 R8 2.69191 -0.04057 0.00000 -0.09063 -0.09044 2.60147 R9 2.05980 -0.00557 0.00000 -0.01464 -0.01464 2.04517 R10 2.69191 -0.04057 0.00000 -0.09063 -0.09044 2.60147 R11 2.81569 -0.07213 0.00000 -0.19646 -0.19646 2.61923 R12 2.05980 -0.00557 0.00000 -0.01464 -0.01464 2.04517 A1 2.09440 -0.00233 0.00000 -0.00667 -0.00685 2.08754 A2 2.09440 0.00179 0.00000 0.00655 0.00664 2.10104 A3 2.09440 0.00055 0.00000 0.00012 0.00021 2.09461 A4 2.09440 0.00397 0.00000 0.01728 0.01692 2.11132 A5 2.09440 -0.00198 0.00000 -0.00864 -0.00846 2.08593 A6 2.09440 -0.00198 0.00000 -0.00864 -0.00846 2.08593 A7 2.09440 -0.00233 0.00000 -0.00667 -0.00685 2.08754 A8 2.09440 0.00179 0.00000 0.00655 0.00664 2.10104 A9 2.09440 0.00055 0.00000 0.00012 0.00021 2.09461 A10 2.09440 -0.00782 0.00000 -0.03057 -0.03039 2.06401 A11 2.09440 0.00437 0.00000 0.01767 0.01758 2.11198 A12 2.09440 0.00345 0.00000 0.01290 0.01281 2.10720 A13 2.09440 0.01634 0.00000 0.05721 0.05757 2.15196 A14 2.09440 -0.00817 0.00000 -0.02861 -0.02878 2.06561 A15 2.09440 -0.00817 0.00000 -0.02861 -0.02878 2.06561 A16 2.09440 -0.00782 0.00000 -0.03057 -0.03039 2.06401 A17 2.09440 0.00437 0.00000 0.01767 0.01758 2.11198 A18 2.09440 0.00345 0.00000 0.01290 0.01281 2.10720 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 0.072135 0.000450 NO RMS Force 0.015570 0.000300 NO Maximum Displacement 0.278894 0.001800 NO RMS Displacement 0.058794 0.001200 NO Predicted change in Energy=-1.769749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037507 0.000000 0.006475 2 6 0 0.049265 -0.000000 1.396057 3 6 0 1.246799 -0.000000 2.101030 4 6 0 2.449375 0.000000 1.409296 5 6 0 2.409757 0.000000 0.033226 6 6 0 1.237855 0.000000 -0.689119 7 1 0 1.255142 0.000000 -1.771236 8 9 0 3.610100 0.000000 -0.659792 9 1 0 3.395160 0.000000 1.935383 10 1 0 1.244833 -0.000000 3.182457 11 17 0 -1.465762 -0.000000 2.270758 12 1 0 -0.900019 0.000000 -0.532536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389631 0.000000 3 C 2.418584 1.389631 0.000000 4 C 2.790164 2.400147 1.387331 0.000000 5 C 2.372401 2.725661 2.372401 1.376640 0.000000 6 C 1.387331 2.400147 2.790164 2.423041 1.376640 7 H 2.154737 3.389083 3.872276 3.397349 2.142246 8 F 3.634189 4.111698 3.634189 2.372427 1.386037 9 H 3.872276 3.389083 2.154737 1.082255 2.142246 10 H 3.397720 2.149560 1.081429 2.143600 3.357783 11 Cl 2.717866 1.749403 2.717866 4.008793 4.475064 12 H 1.081429 2.149560 3.397720 3.871583 3.357783 6 7 8 9 10 6 C 0.000000 7 H 1.082255 0.000000 8 F 2.372427 2.604061 0.000000 9 H 3.397349 4.280035 2.604061 0.000000 10 H 3.871583 4.953704 4.511914 2.485779 0.000000 11 Cl 4.008793 4.872478 5.861101 4.872478 2.859812 12 H 2.143600 2.485779 4.511914 4.953704 4.289704 11 12 11 Cl 0.000000 12 H 2.859812 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),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 1.209292 0.258396 2 6 0 0.000000 0.000000 0.943004 3 6 0 -0.000000 -1.209292 0.258396 4 6 0 0.000000 -1.211521 -1.128933 5 6 0 -0.000000 0.000000 -1.782657 6 6 0 0.000000 1.211521 -1.128933 7 1 0 0.000000 2.140018 -1.684963 8 9 0 -0.000000 0.000000 -3.168694 9 1 0 -0.000000 -2.140018 -1.684963 10 1 0 0.000000 -2.144852 0.800812 11 17 0 0.000000 0.000000 2.692407 12 1 0 0.000000 2.144852 0.800812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6894192 0.9495201 0.8137170 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 392.6251900379 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= 248 RedAO= T EigKep= 2.78D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146419/Gau-2717670.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) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (B1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -791.211754645 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002962610 0.000000000 0.001095285 2 6 0.002193747 -0.000000000 -0.001266560 3 6 -0.002429850 0.000000000 0.002018053 4 6 0.001019439 -0.000000000 0.002776235 5 6 0.023575033 0.000000000 -0.013611052 6 6 -0.001894571 -0.000000000 -0.002270977 7 1 0.001062094 0.000000000 0.000419171 8 9 -0.017060205 -0.000000000 0.009849714 9 1 0.000168034 0.000000000 -0.001129386 10 1 -0.000756987 -0.000000000 0.000165919 11 17 -0.002391941 0.000000000 0.001380988 12 1 -0.000522184 -0.000000000 0.000572611 ------------------------------------------------------------------- Cartesian Forces: Max 0.023575033 RMS 0.005735879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019699428 RMS 0.002962496 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= -1.85D-02 DEPred=-1.77D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 5.0454D-01 8.6553D-01 Trust test= 1.04D+00 RLast= 2.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15975 Eigenvalues --- 0.16000 0.16000 0.16005 0.22000 0.23100 Eigenvalues --- 0.24481 0.25000 0.25000 0.27856 0.29729 Eigenvalues --- 0.34811 0.34813 0.34813 0.34850 0.38349 Eigenvalues --- 0.38625 0.41749 0.41790 0.41790 0.49258 RFO step: Lambda=-1.38185658D-03 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.06221. Iteration 1 RMS(Cart)= 0.00805954 RMS(Int)= 0.00001418 Iteration 2 RMS(Cart)= 0.00001418 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000999 ClnCor: largest displacement from symmetrization is 2.73D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62602 0.00014 -0.00410 0.00246 -0.00166 2.62436 R2 2.62167 0.00397 -0.00437 0.01262 0.00825 2.62993 R3 2.04360 0.00017 -0.00101 0.00116 0.00015 2.04375 R4 2.62602 0.00014 -0.00410 0.00246 -0.00166 2.62436 R5 3.30589 0.00276 -0.00125 0.01076 0.00951 3.31540 R6 2.62167 0.00397 -0.00437 0.01262 0.00825 2.62993 R7 2.04360 0.00017 -0.00101 0.00116 0.00015 2.04375 R8 2.60147 0.00374 -0.00563 0.01312 0.00751 2.60898 R9 2.04517 -0.00040 -0.00091 -0.00064 -0.00155 2.04362 R10 2.60147 0.00374 -0.00563 0.01312 0.00751 2.60898 R11 2.61923 -0.01970 -0.01222 -0.05426 -0.06648 2.55275 R12 2.04517 -0.00040 -0.00091 -0.00064 -0.00155 2.04362 A1 2.08754 0.00018 -0.00043 0.00035 -0.00009 2.08745 A2 2.10104 -0.00086 0.00041 -0.00547 -0.00505 2.09599 A3 2.09461 0.00069 0.00001 0.00511 0.00514 2.09974 A4 2.11132 0.00061 0.00105 0.00047 0.00149 2.11280 A5 2.08593 -0.00030 -0.00053 -0.00023 -0.00074 2.08519 A6 2.08593 -0.00030 -0.00053 -0.00023 -0.00074 2.08519 A7 2.08754 0.00018 -0.00043 0.00035 -0.00009 2.08745 A8 2.10104 -0.00086 0.00041 -0.00547 -0.00505 2.09599 A9 2.09461 0.00069 0.00001 0.00511 0.00514 2.09974 A10 2.06401 0.00074 -0.00189 0.00552 0.00365 2.06765 A11 2.11198 0.00072 0.00109 0.00428 0.00536 2.11734 A12 2.10720 -0.00146 0.00080 -0.00980 -0.00901 2.09819 A13 2.15196 -0.00244 0.00358 -0.01222 -0.00861 2.14335 A14 2.06561 0.00122 -0.00179 0.00611 0.00430 2.06992 A15 2.06561 0.00122 -0.00179 0.00611 0.00430 2.06992 A16 2.06401 0.00074 -0.00189 0.00552 0.00365 2.06765 A17 2.11198 0.00072 0.00109 0.00428 0.00536 2.11734 A18 2.10720 -0.00146 0.00080 -0.00980 -0.00901 2.09819 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 0.019699 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.038771 0.001800 NO RMS Displacement 0.008059 0.001200 NO Predicted change in Energy=-8.002103D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037645 0.000000 0.006691 2 6 0 0.050428 -0.000000 1.395385 3 6 0 1.246682 -0.000000 2.100803 4 6 0 2.453499 0.000000 1.407682 5 6 0 2.419708 0.000000 0.027481 6 6 0 1.241314 0.000000 -0.691884 7 1 0 1.263680 0.000000 -1.773089 8 9 0 3.589583 0.000000 -0.647947 9 1 0 3.401033 0.000000 1.928916 10 1 0 1.238453 -0.000000 3.182279 11 17 0 -1.468958 -0.000000 2.272603 12 1 0 -0.903055 0.000000 -0.526921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388754 0.000000 3 C 2.418073 1.388754 0.000000 4 C 2.792692 2.403103 1.391699 0.000000 5 C 2.382153 2.735809 2.382153 1.380615 0.000000 6 C 1.391699 2.403103 2.792692 2.424370 1.380615 7 H 2.161198 3.392817 3.873929 3.396023 2.139732 8 F 3.611760 4.086664 3.611760 2.348680 1.350856 9 H 3.873929 3.392817 2.161198 1.081437 2.139732 10 H 3.395041 2.145785 1.081508 2.150705 3.368697 11 Cl 2.721068 1.754436 2.721068 4.016685 4.490244 12 H 1.081508 2.145785 3.395041 3.874164 3.368697 6 7 8 9 10 6 C 0.000000 7 H 1.081437 0.000000 8 F 2.348680 2.583751 0.000000 9 H 3.396023 4.274707 2.583751 0.000000 10 H 3.874164 4.955433 4.494268 2.499535 0.000000 11 Cl 4.016685 4.882104 5.841100 4.882104 2.856148 12 H 2.150705 2.499535 4.494268 4.955433 4.283016 11 12 11 Cl 0.000000 12 H 2.856148 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),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 1.209036 0.256255 2 6 0 0.000000 0.000000 0.939532 3 6 0 -0.000000 -1.209036 0.256255 4 6 0 -0.000000 -1.212185 -1.135440 5 6 0 -0.000000 0.000000 -1.796276 6 6 0 0.000000 1.212185 -1.135440 7 1 0 -0.000000 2.137353 -1.695412 8 9 0 -0.000000 0.000000 -3.147132 9 1 0 -0.000000 -2.137353 -1.695412 10 1 0 -0.000000 -2.141508 0.804120 11 17 0 0.000000 0.000000 2.693968 12 1 0 0.000000 2.141508 0.804120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6912176 0.9519854 0.8155638 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 393.1116119283 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= 248 RedAO= T EigKep= 2.83D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146419/Gau-2717670.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -791.212522492 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0029 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 -0.000060809 0.000000000 -0.001075505 2 6 0.001082784 -0.000000000 -0.000625146 3 6 0.000901010 0.000000000 0.000590415 4 6 -0.003241457 -0.000000000 0.002389708 5 6 0.003344039 0.000000000 -0.001930682 6 6 -0.003690276 -0.000000000 0.001612331 7 1 0.000243057 0.000000000 -0.000281994 8 9 0.001974894 -0.000000000 -0.001140206 9 1 0.000365743 0.000000000 -0.000069496 10 1 -0.000029800 -0.000000000 0.000104370 11 17 -0.000783898 0.000000000 0.000452584 12 1 -0.000105287 -0.000000000 -0.000026378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003690276 RMS 0.001264362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002538629 RMS 0.000780586 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= -7.68D-04 DEPred=-8.00D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 8.4853D-01 2.1705D-01 Trust test= 9.60D-01 RLast= 7.24D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15767 Eigenvalues --- 0.16000 0.16000 0.16012 0.21698 0.22000 Eigenvalues --- 0.23874 0.25000 0.25000 0.29180 0.33500 Eigenvalues --- 0.34813 0.34813 0.34829 0.34887 0.38344 Eigenvalues --- 0.39602 0.41790 0.41790 0.44205 0.47808 RFO step: Lambda=-8.62192367D-05 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.03638. Iteration 1 RMS(Cart)= 0.00233484 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 ClnCor: largest displacement from symmetrization is 2.73D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62436 0.00026 0.00006 -0.00011 -0.00006 2.62431 R2 2.62993 -0.00058 -0.00030 -0.00122 -0.00152 2.62841 R3 2.04375 0.00010 -0.00001 0.00017 0.00017 2.04392 R4 2.62436 0.00026 0.00006 -0.00011 -0.00006 2.62431 R5 3.31540 0.00091 -0.00035 0.00335 0.00300 3.31840 R6 2.62993 -0.00058 -0.00030 -0.00122 -0.00152 2.62841 R7 2.04375 0.00010 -0.00001 0.00017 0.00017 2.04392 R8 2.60898 0.00254 -0.00027 0.00571 0.00544 2.61443 R9 2.04362 0.00029 0.00006 0.00056 0.00062 2.04424 R10 2.60898 0.00254 -0.00027 0.00571 0.00544 2.61443 R11 2.55275 0.00228 0.00242 0.00048 0.00290 2.55565 R12 2.04362 0.00029 0.00006 0.00056 0.00062 2.04424 A1 2.08745 -0.00015 0.00000 -0.00115 -0.00115 2.08630 A2 2.09599 0.00005 0.00018 0.00008 0.00027 2.09626 A3 2.09974 0.00011 -0.00019 0.00107 0.00089 2.10063 A4 2.11280 0.00047 -0.00005 0.00138 0.00132 2.11412 A5 2.08519 -0.00023 0.00003 -0.00069 -0.00066 2.08453 A6 2.08519 -0.00023 0.00003 -0.00069 -0.00066 2.08453 A7 2.08745 -0.00015 0.00000 -0.00115 -0.00115 2.08630 A8 2.09599 0.00005 0.00018 0.00008 0.00027 2.09626 A9 2.09974 0.00011 -0.00019 0.00107 0.00089 2.10063 A10 2.06765 0.00112 -0.00013 0.00483 0.00470 2.07236 A11 2.11734 -0.00032 -0.00020 -0.00046 -0.00066 2.11668 A12 2.09819 -0.00080 0.00033 -0.00437 -0.00404 2.09415 A13 2.14335 -0.00240 0.00031 -0.00873 -0.00841 2.13494 A14 2.06992 0.00120 -0.00016 0.00437 0.00421 2.07412 A15 2.06992 0.00120 -0.00016 0.00437 0.00421 2.07412 A16 2.06765 0.00112 -0.00013 0.00483 0.00470 2.07236 A17 2.11734 -0.00032 -0.00020 -0.00046 -0.00066 2.11668 A18 2.09819 -0.00080 0.00033 -0.00437 -0.00404 2.09415 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 0.002539 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-4.406527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036790 0.000000 0.006695 2 6 0 0.050488 -0.000000 1.395351 3 6 0 1.246250 -0.000000 2.101542 4 6 0 2.452026 0.000000 1.408226 5 6 0 2.423981 0.000000 0.025014 6 6 0 1.240107 0.000000 -0.690880 7 1 0 1.262299 0.000000 -1.772416 8 9 0 3.595184 0.000000 -0.651181 9 1 0 3.399760 0.000000 1.929775 10 1 0 1.237596 -0.000000 3.183104 11 17 0 -1.470274 -0.000000 2.273363 12 1 0 -0.904197 0.000000 -0.526592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388724 0.000000 3 C 2.418921 1.388724 0.000000 4 C 2.792428 2.401572 1.390892 0.000000 5 C 2.387261 2.740673 2.387261 1.383496 0.000000 6 C 1.390892 2.401572 2.792428 2.423838 1.383496 7 H 2.160349 3.391641 3.873990 3.395869 2.140154 8 F 3.618697 4.093063 3.618697 2.355412 1.352389 9 H 3.873990 3.391641 2.160349 1.081764 2.140154 10 H 3.395808 2.145993 1.081597 2.150588 3.373579 11 Cl 2.721952 1.756024 2.721952 4.016578 4.496698 12 H 1.081597 2.145993 3.395808 3.873984 3.373579 6 7 8 9 10 6 C 0.000000 7 H 1.081764 0.000000 8 F 2.355412 2.588343 0.000000 9 H 3.395869 4.274921 2.588343 0.000000 10 H 3.873984 4.955581 4.501106 2.499157 0.000000 11 Cl 4.016578 4.882139 5.849087 4.882139 2.856604 12 H 2.150588 2.499157 4.501106 4.955581 4.283587 11 12 11 Cl 0.000000 12 H 2.856604 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),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 1.209460 0.257445 2 6 0 0.000000 0.000000 0.939911 3 6 0 -0.000000 -1.209460 0.257445 4 6 0 -0.000000 -1.211919 -1.133445 5 6 0 -0.000000 0.000000 -1.800763 6 6 0 0.000000 1.211919 -1.133445 7 1 0 0.000000 2.137460 -1.693432 8 9 0 -0.000000 0.000000 -3.153152 9 1 0 -0.000000 -2.137460 -1.693432 10 1 0 -0.000000 -2.141794 0.805721 11 17 0 0.000000 0.000000 2.695935 12 1 0 0.000000 2.141794 0.805721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904144 0.9498537 0.8139824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 392.8084608303 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= 248 RedAO= T EigKep= 2.84D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146419/Gau-2717670.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -791.212571786 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034792 0.000000000 -0.000365437 2 6 0.000259241 -0.000000000 -0.000149673 3 6 0.000333873 0.000000000 0.000152588 4 6 -0.000824298 -0.000000000 0.000004710 5 6 0.000511988 0.000000000 -0.000295596 6 6 -0.000416228 -0.000000000 0.000711508 7 1 0.000050067 0.000000000 -0.000199364 8 9 0.000035941 -0.000000000 -0.000020751 9 1 0.000197688 0.000000000 0.000056323 10 1 0.000049676 -0.000000000 -0.000002528 11 17 -0.000259767 0.000000000 0.000149977 12 1 0.000027028 -0.000000000 -0.000041756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824298 RMS 0.000249931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299953 RMS 0.000114544 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= -4.93D-05 DEPred=-4.41D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9566D-02 Trust test= 1.12D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15372 Eigenvalues --- 0.16000 0.16000 0.16030 0.19109 0.22000 Eigenvalues --- 0.23826 0.25000 0.25000 0.29020 0.33596 Eigenvalues --- 0.34793 0.34813 0.34813 0.34856 0.38339 Eigenvalues --- 0.40430 0.41790 0.41790 0.43668 0.50811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-3.06770008D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18701 -0.18701 Iteration 1 RMS(Cart)= 0.00043828 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 4.57D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62431 0.00014 -0.00001 0.00037 0.00036 2.62467 R2 2.62841 -0.00026 -0.00028 -0.00043 -0.00071 2.62769 R3 2.04392 -0.00000 0.00003 -0.00005 -0.00002 2.04390 R4 2.62431 0.00014 -0.00001 0.00037 0.00036 2.62467 R5 3.31840 0.00030 0.00056 0.00071 0.00127 3.31968 R6 2.62841 -0.00026 -0.00028 -0.00043 -0.00071 2.62769 R7 2.04392 -0.00000 0.00003 -0.00005 -0.00002 2.04390 R8 2.61443 0.00006 0.00102 -0.00078 0.00024 2.61467 R9 2.04424 0.00020 0.00012 0.00053 0.00065 2.04488 R10 2.61443 0.00006 0.00102 -0.00078 0.00024 2.61467 R11 2.55565 0.00004 0.00054 -0.00099 -0.00045 2.55520 R12 2.04424 0.00020 0.00012 0.00053 0.00065 2.04488 A1 2.08630 -0.00010 -0.00022 -0.00031 -0.00053 2.08577 A2 2.09626 0.00010 0.00005 0.00053 0.00058 2.09684 A3 2.10063 -0.00000 0.00017 -0.00022 -0.00006 2.10057 A4 2.11412 0.00001 0.00025 -0.00011 0.00013 2.11426 A5 2.08453 -0.00000 -0.00012 0.00006 -0.00007 2.08447 A6 2.08453 -0.00000 -0.00012 0.00006 -0.00007 2.08447 A7 2.08630 -0.00010 -0.00022 -0.00031 -0.00053 2.08577 A8 2.09626 0.00010 0.00005 0.00053 0.00058 2.09684 A9 2.10063 -0.00000 0.00017 -0.00022 -0.00006 2.10057 A10 2.07236 0.00024 0.00088 0.00039 0.00127 2.07363 A11 2.11668 -0.00007 -0.00012 -0.00009 -0.00021 2.11647 A12 2.09415 -0.00017 -0.00076 -0.00031 -0.00106 2.09309 A13 2.13494 -0.00029 -0.00157 -0.00005 -0.00162 2.13332 A14 2.07412 0.00015 0.00079 0.00003 0.00081 2.07493 A15 2.07412 0.00015 0.00079 0.00003 0.00081 2.07493 A16 2.07236 0.00024 0.00088 0.00039 0.00127 2.07363 A17 2.11668 -0.00007 -0.00012 -0.00009 -0.00021 2.11647 A18 2.09415 -0.00017 -0.00076 -0.00031 -0.00106 2.09309 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 0.000300 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001217 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-1.533923D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3909 -DE/DX = -0.0003 ! ! R3 R(1,12) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.756 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3909 -DE/DX = -0.0003 ! ! R7 R(3,10) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3835 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0818 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3835 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0818 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.5361 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 120.1067 -DE/DX = 0.0001 ! ! A3 A(6,1,12) 120.3572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1303 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4348 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.4348 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5361 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.1067 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 120.3572 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7372 -DE/DX = 0.0002 ! ! A11 A(3,4,9) 121.2768 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 119.986 -DE/DX = -0.0002 ! ! A13 A(4,5,6) 122.3231 -DE/DX = -0.0003 ! ! A14 A(4,5,8) 118.8385 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 118.8385 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7372 -DE/DX = 0.0002 ! ! A17 A(1,6,7) 121.2768 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 119.986 -DE/DX = -0.0002 ! ! 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 0.036790 0.000000 0.006695 2 6 0 0.050488 -0.000000 1.395351 3 6 0 1.246250 -0.000000 2.101542 4 6 0 2.452026 0.000000 1.408226 5 6 0 2.423981 0.000000 0.025014 6 6 0 1.240107 0.000000 -0.690880 7 1 0 1.262299 0.000000 -1.772416 8 9 0 3.595184 0.000000 -0.651181 9 1 0 3.399760 0.000000 1.929775 10 1 0 1.237596 -0.000000 3.183104 11 17 0 -1.470274 -0.000000 2.273363 12 1 0 -0.904197 0.000000 -0.526592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388724 0.000000 3 C 2.418921 1.388724 0.000000 4 C 2.792428 2.401572 1.390892 0.000000 5 C 2.387261 2.740673 2.387261 1.383496 0.000000 6 C 1.390892 2.401572 2.792428 2.423838 1.383496 7 H 2.160349 3.391641 3.873990 3.395869 2.140154 8 F 3.618697 4.093063 3.618697 2.355412 1.352389 9 H 3.873990 3.391641 2.160349 1.081764 2.140154 10 H 3.395808 2.145993 1.081597 2.150588 3.373579 11 Cl 2.721952 1.756024 2.721952 4.016578 4.496698 12 H 1.081597 2.145993 3.395808 3.873984 3.373579 6 7 8 9 10 6 C 0.000000 7 H 1.081764 0.000000 8 F 2.355412 2.588343 0.000000 9 H 3.395869 4.274921 2.588343 0.000000 10 H 3.873984 4.955581 4.501106 2.499157 0.000000 11 Cl 4.016578 4.882139 5.849087 4.882139 2.856604 12 H 2.150588 2.499157 4.501106 4.955581 4.283587 11 12 11 Cl 0.000000 12 H 2.856604 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),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 1.209460 0.257445 2 6 0 -0.000000 0.000000 0.939911 3 6 0 -0.000000 -1.209460 0.257445 4 6 0 0.000000 -1.211919 -1.133445 5 6 0 0.000000 0.000000 -1.800763 6 6 0 0.000000 1.211919 -1.133445 7 1 0 0.000000 2.137460 -1.693432 8 9 0 0.000000 0.000000 -3.153152 9 1 0 -0.000000 -2.137460 -1.693432 10 1 0 -0.000000 -2.141794 0.805721 11 17 0 -0.000000 0.000000 2.695935 12 1 0 0.000000 2.141794 0.805721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904144 0.9498537 0.8139824 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56192 -24.70224 -10.27496 -10.24890 -10.20505 Alpha occ. eigenvalues -- -10.20503 -10.20159 -10.20158 -9.47618 -7.24071 Alpha occ. eigenvalues -- -7.23106 -7.23079 -1.24024 -0.90976 -0.85500 Alpha occ. eigenvalues -- -0.78489 -0.75038 -0.65382 -0.62565 -0.56806 Alpha occ. eigenvalues -- -0.52075 -0.50551 -0.48432 -0.47102 -0.45849 Alpha occ. eigenvalues -- -0.42792 -0.40798 -0.40696 -0.37576 -0.34256 Alpha occ. eigenvalues -- -0.32556 -0.28731 -0.25710 Alpha virt. eigenvalues -- -0.04337 -0.03068 -0.00449 0.00836 0.01660 Alpha virt. eigenvalues -- 0.02238 0.03825 0.04990 0.05336 0.06106 Alpha virt. eigenvalues -- 0.07317 0.07609 0.07950 0.08663 0.11740 Alpha virt. eigenvalues -- 0.11871 0.12674 0.12926 0.12933 0.12934 Alpha virt. eigenvalues -- 0.13612 0.14029 0.14868 0.17098 0.17216 Alpha virt. eigenvalues -- 0.18197 0.18745 0.19059 0.19779 0.20712 Alpha virt. eigenvalues -- 0.20838 0.21239 0.21698 0.24215 0.24223 Alpha virt. eigenvalues -- 0.26013 0.26810 0.28223 0.28288 0.30844 Alpha virt. eigenvalues -- 0.31836 0.33681 0.35608 0.36727 0.38228 Alpha virt. eigenvalues -- 0.41409 0.42815 0.43545 0.44301 0.44862 Alpha virt. eigenvalues -- 0.46126 0.46810 0.47726 0.48492 0.50892 Alpha virt. eigenvalues -- 0.51252 0.51580 0.52194 0.54464 0.55790 Alpha virt. eigenvalues -- 0.57581 0.58451 0.58824 0.58965 0.62670 Alpha virt. eigenvalues -- 0.62950 0.63140 0.65104 0.67138 0.67767 Alpha virt. eigenvalues -- 0.68976 0.71544 0.73686 0.73728 0.75259 Alpha virt. eigenvalues -- 0.75920 0.78502 0.79896 0.80741 0.81667 Alpha virt. eigenvalues -- 0.81990 0.85052 0.85268 0.86622 0.90217 Alpha virt. eigenvalues -- 0.92779 0.92839 0.99925 1.00273 1.09755 Alpha virt. eigenvalues -- 1.11201 1.14673 1.15372 1.17834 1.19869 Alpha virt. eigenvalues -- 1.21261 1.21281 1.27362 1.30815 1.30908 Alpha virt. eigenvalues -- 1.31471 1.31674 1.31913 1.34600 1.37435 Alpha virt. eigenvalues -- 1.39052 1.45585 1.49096 1.50768 1.54278 Alpha virt. eigenvalues -- 1.54498 1.58646 1.60908 1.65745 1.72926 Alpha virt. eigenvalues -- 1.73949 1.75549 1.78775 1.85488 1.96500 Alpha virt. eigenvalues -- 2.01017 2.03747 2.11860 2.16582 2.19162 Alpha virt. eigenvalues -- 2.27711 2.30172 2.32236 2.35530 2.36859 Alpha virt. eigenvalues -- 2.38835 2.41425 2.45571 2.48265 2.49964 Alpha virt. eigenvalues -- 2.52387 2.59829 2.60192 2.60623 2.71644 Alpha virt. eigenvalues -- 2.71754 2.73087 2.74346 2.79440 2.81332 Alpha virt. eigenvalues -- 2.81853 2.83142 2.83176 2.85117 2.85922 Alpha virt. eigenvalues -- 2.97087 3.02321 3.06244 3.07424 3.07908 Alpha virt. eigenvalues -- 3.08781 3.12532 3.18391 3.25174 3.26922 Alpha virt. eigenvalues -- 3.27438 3.27930 3.31669 3.36056 3.37109 Alpha virt. eigenvalues -- 3.38168 3.39564 3.43031 3.43196 3.50350 Alpha virt. eigenvalues -- 3.54421 3.54499 3.55845 3.57479 3.57721 Alpha virt. eigenvalues -- 3.59940 3.64173 3.71204 3.72865 3.73421 Alpha virt. eigenvalues -- 3.78786 3.82106 3.83351 3.86333 3.91963 Alpha virt. eigenvalues -- 3.93671 3.99469 4.03170 4.09020 4.42303 Alpha virt. eigenvalues -- 4.49999 4.60697 4.74544 4.79538 5.26134 Alpha virt. eigenvalues -- 6.32105 6.47036 6.74352 9.07288 9.13021 Alpha virt. eigenvalues -- 9.25348 9.51291 9.72055 9.88163 23.57070 Alpha virt. eigenvalues -- 23.97554 23.98373 24.02771 24.07130 24.11027 Alpha virt. eigenvalues -- 25.86858 26.25056 27.33182 66.84550 215.88066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.754717 -0.984872 -3.243368 -1.684498 0.568511 0.593820 2 C -0.984872 9.319564 -0.984872 -0.144224 -1.407689 -0.144224 3 C -3.243368 -0.984872 10.754717 0.593820 0.568511 -1.684498 4 C -1.684498 -0.144224 0.593820 7.401529 -0.368857 -0.075111 5 C 0.568511 -1.407689 0.568511 -0.368857 6.562189 -0.368857 6 C 0.593820 -0.144224 -1.684498 -0.075111 -0.368857 7.401529 7 H -0.101259 0.051276 -0.012410 0.040134 -0.116975 0.483425 8 F 0.021701 -0.034998 0.021701 -0.297844 0.570710 -0.297844 9 H -0.012410 0.051276 -0.101259 0.483425 -0.116975 0.040134 10 H 0.014436 -0.031398 0.380291 -0.031401 0.003451 0.000196 11 Cl 0.367196 -0.840799 0.367196 0.055668 0.053680 0.055668 12 H 0.380291 -0.031398 0.014436 0.000196 0.003451 -0.031401 7 8 9 10 11 12 1 C -0.101259 0.021701 -0.012410 0.014436 0.367196 0.380291 2 C 0.051276 -0.034998 0.051276 -0.031398 -0.840799 -0.031398 3 C -0.012410 0.021701 -0.101259 0.380291 0.367196 0.014436 4 C 0.040134 -0.297844 0.483425 -0.031401 0.055668 0.000196 5 C -0.116975 0.570710 -0.116975 0.003451 0.053680 0.003451 6 C 0.483425 -0.297844 0.040134 0.000196 0.055668 -0.031401 7 H 0.553148 0.000489 -0.000307 0.000069 -0.000366 -0.005094 8 F 0.000489 9.356712 0.000489 -0.000335 0.000396 -0.000335 9 H -0.000307 0.000489 0.553148 -0.005094 -0.000366 0.000069 10 H 0.000069 -0.000335 -0.005094 0.555600 -0.006464 -0.000143 11 Cl -0.000366 0.000396 -0.000366 -0.006464 17.008143 -0.006464 12 H -0.005094 -0.000335 0.000069 -0.000143 -0.006464 0.555600 Mulliken charges: 1 1 C -0.674264 2 C 1.182358 3 C -0.674264 4 C 0.027163 5 C 0.048850 6 C 0.027163 7 H 0.107869 8 F -0.340840 9 H 0.107869 10 H 0.120793 11 Cl -0.053488 12 H 0.120793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.553472 2 C 1.182358 3 C -0.553472 4 C 0.135032 5 C 0.048850 6 C 0.135032 8 F -0.340840 11 Cl -0.053488 Electronic spatial extent (au): = 1241.9713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1533 Tot= 0.1533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9556 YY= -45.2587 ZZ= -59.5204 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7107 YY= 7.9862 ZZ= -6.2755 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.4040 XYY= -0.0000 XXY= -0.0000 XXZ= -4.0452 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.3680 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8915 YYYY= -274.1829 ZZZZ= -1218.8764 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.3127 XXZZ= -207.2398 YYZZ= -231.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.928084608303D+02 E-N=-2.653970277308D+03 KE= 7.888721056259D+02 Symmetry A1 KE= 5.992808658022D+02 Symmetry A2 KE= 2.255031768113D+00 Symmetry B1 KE= 5.648508252392D+01 Symmetry B2 KE= 1.308511255316D+02 B after Tr= 0.005683 -0.000000 -0.003281 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 Cl,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.38872364 B2=1.38872364 B3=1.39089238 B4=1.38349593 B5=1.39089238 B6=1.08176368 B7=1.35238919 B8=1.08176368 B9=1.08159651 B10=1.75602426 B11=1.08159651 A1=121.13032602 A2=119.53610892 A3=118.73719917 A4=119.53610892 A5=121.27677401 A6=118.8384711 A7=119.98602682 A8=120.35716912 A9=119.43483699 A10=120.10672196 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H4Cl1F1\BESSELMAN\03- Aug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H4FCl chlorofluorobenzene\\0,1\C,0.0367899682,0.,0.0066946226\C,0.050488054 ,0.,1.3953507084\C,1.2462504585,0.,2.1015416417\C,2.4520259316,0.,1.40 82256105\C,2.4239809262,0.,0.0250139598\C,1.2401070005,0.,-0.690879552 8\H,1.2622993202,0.,-1.7724155748\F,3.595184324,0.,-0.6511806372\H,3.3 997597617,0.,1.9297745089\H,1.2375963664,0.,3.1831035311\Cl,-1.4702735 682,0.,2.2733628404\H,-0.9041971499,0.,-0.5265916585\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-791.2125718\RMSD=2.463e-09\RMSF=2.499e-04\Dipo le=0.0522485,0.,-0.0301657\Quadrupole=-2.0148905,-1.2718491,3.2867396, 0.,4.5913464,0.\PG=C02V [C2(F1C1C1Cl1),SGV(C4H4)]\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 5 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 5 minutes 33.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:49:36 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146419/Gau-2717670.chk" --------------------------- C6H4FCl chlorofluorobenzene --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0367899682,0.,0.0066946226 C,0,0.050488054,0.,1.3953507084 C,0,1.2462504585,0.,2.1015416417 C,0,2.4520259316,0.,1.4082256105 C,0,2.4239809262,0.,0.0250139598 C,0,1.2401070005,0.,-0.6908795528 H,0,1.2622993202,0.,-1.7724155748 F,0,3.595184324,0.,-0.6511806372 H,0,3.3997597617,0.,1.9297745089 H,0,1.2375963664,0.,3.1831035311 Cl,0,-1.4702735682,0.,2.2733628404 H,0,-0.9041971499,0.,-0.5265916585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3909 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0816 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3887 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.756 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3909 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0816 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3835 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0818 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3835 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3524 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.5361 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.1067 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3572 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1303 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.4348 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 119.4348 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5361 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1067 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.3572 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.7372 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 121.2768 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.986 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.3231 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.8385 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.8385 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.7372 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.2768 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036790 0.000000 0.006695 2 6 0 0.050488 -0.000000 1.395351 3 6 0 1.246250 -0.000000 2.101542 4 6 0 2.452026 0.000000 1.408226 5 6 0 2.423981 0.000000 0.025014 6 6 0 1.240107 0.000000 -0.690880 7 1 0 1.262299 0.000000 -1.772416 8 9 0 3.595184 0.000000 -0.651181 9 1 0 3.399760 0.000000 1.929775 10 1 0 1.237596 -0.000000 3.183104 11 17 0 -1.470274 -0.000000 2.273363 12 1 0 -0.904197 0.000000 -0.526592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388724 0.000000 3 C 2.418921 1.388724 0.000000 4 C 2.792428 2.401572 1.390892 0.000000 5 C 2.387261 2.740673 2.387261 1.383496 0.000000 6 C 1.390892 2.401572 2.792428 2.423838 1.383496 7 H 2.160349 3.391641 3.873990 3.395869 2.140154 8 F 3.618697 4.093063 3.618697 2.355412 1.352389 9 H 3.873990 3.391641 2.160349 1.081764 2.140154 10 H 3.395808 2.145993 1.081597 2.150588 3.373579 11 Cl 2.721952 1.756024 2.721952 4.016578 4.496698 12 H 1.081597 2.145993 3.395808 3.873984 3.373579 6 7 8 9 10 6 C 0.000000 7 H 1.081764 0.000000 8 F 2.355412 2.588343 0.000000 9 H 3.395869 4.274921 2.588343 0.000000 10 H 3.873984 4.955581 4.501106 2.499157 0.000000 11 Cl 4.016578 4.882139 5.849087 4.882139 2.856604 12 H 2.150588 2.499157 4.501106 4.955581 4.283587 11 12 11 Cl 0.000000 12 H 2.856604 0.000000 Stoichiometry C6H4ClF Framework group C2V[C2(FCCCl),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 1.209460 0.257445 2 6 0 -0.000000 0.000000 0.939911 3 6 0 -0.000000 -1.209460 0.257445 4 6 0 -0.000000 -1.211919 -1.133445 5 6 0 0.000000 0.000000 -1.800763 6 6 0 0.000000 1.211919 -1.133445 7 1 0 0.000000 2.137460 -1.693432 8 9 0 0.000000 0.000000 -3.153152 9 1 0 -0.000000 -2.137460 -1.693432 10 1 0 -0.000000 -2.141794 0.805721 11 17 0 -0.000000 0.000000 2.695935 12 1 0 0.000000 2.141794 0.805721 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6904144 0.9498537 0.8139824 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 44 symmetry adapted cartesian basis functions of B1 symmetry. There are 78 symmetry adapted cartesian basis functions of B2 symmetry. There are 104 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 44 symmetry adapted basis functions of B1 symmetry. There are 74 symmetry adapted basis functions of B2 symmetry. 248 basis functions, 385 primitive gaussians, 264 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 392.8084608303 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= 248 RedAO= T EigKep= 2.84D-06 NBF= 104 26 44 74 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 104 26 44 74 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146419/Gau-2717670.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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -791.212571786 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 248 NBasis= 248 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 248 NOA= 33 NOB= 33 NVA= 215 NVB= 215 **** Warning!!: The largest alpha MO coefficient is 0.15177860D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.63D-14 3.70D-09 XBig12= 1.30D+02 7.22D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.63D-14 3.70D-09 XBig12= 3.13D+01 1.48D+00. 27 vectors produced by pass 2 Test12= 2.63D-14 3.70D-09 XBig12= 5.50D-01 1.19D-01. 27 vectors produced by pass 3 Test12= 2.63D-14 3.70D-09 XBig12= 3.47D-03 9.91D-03. 27 vectors produced by pass 4 Test12= 2.63D-14 3.70D-09 XBig12= 2.01D-05 6.89D-04. 27 vectors produced by pass 5 Test12= 2.63D-14 3.70D-09 XBig12= 5.15D-08 3.22D-05. 18 vectors produced by pass 6 Test12= 2.63D-14 3.70D-09 XBig12= 1.17D-10 1.36D-06. 3 vectors produced by pass 7 Test12= 2.63D-14 3.70D-09 XBig12= 1.74D-13 5.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 183 with 27 vectors. Isotropic polarizability for W= 0.000000 81.39 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) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56192 -24.70224 -10.27496 -10.24890 -10.20505 Alpha occ. eigenvalues -- -10.20503 -10.20159 -10.20158 -9.47618 -7.24071 Alpha occ. eigenvalues -- -7.23106 -7.23079 -1.24024 -0.90976 -0.85500 Alpha occ. eigenvalues -- -0.78489 -0.75038 -0.65382 -0.62565 -0.56806 Alpha occ. eigenvalues -- -0.52075 -0.50551 -0.48432 -0.47102 -0.45849 Alpha occ. eigenvalues -- -0.42792 -0.40798 -0.40696 -0.37576 -0.34256 Alpha occ. eigenvalues -- -0.32556 -0.28731 -0.25710 Alpha virt. eigenvalues -- -0.04337 -0.03068 -0.00449 0.00836 0.01660 Alpha virt. eigenvalues -- 0.02238 0.03825 0.04990 0.05336 0.06106 Alpha virt. eigenvalues -- 0.07317 0.07609 0.07950 0.08663 0.11740 Alpha virt. eigenvalues -- 0.11871 0.12674 0.12926 0.12933 0.12934 Alpha virt. eigenvalues -- 0.13612 0.14029 0.14868 0.17098 0.17216 Alpha virt. eigenvalues -- 0.18197 0.18745 0.19059 0.19779 0.20712 Alpha virt. eigenvalues -- 0.20838 0.21239 0.21698 0.24215 0.24223 Alpha virt. eigenvalues -- 0.26013 0.26810 0.28223 0.28288 0.30844 Alpha virt. eigenvalues -- 0.31836 0.33681 0.35608 0.36727 0.38228 Alpha virt. eigenvalues -- 0.41409 0.42815 0.43545 0.44301 0.44862 Alpha virt. eigenvalues -- 0.46126 0.46810 0.47726 0.48492 0.50892 Alpha virt. eigenvalues -- 0.51252 0.51580 0.52194 0.54464 0.55790 Alpha virt. eigenvalues -- 0.57581 0.58451 0.58824 0.58965 0.62670 Alpha virt. eigenvalues -- 0.62950 0.63140 0.65104 0.67138 0.67767 Alpha virt. eigenvalues -- 0.68976 0.71544 0.73686 0.73728 0.75259 Alpha virt. eigenvalues -- 0.75920 0.78502 0.79896 0.80741 0.81667 Alpha virt. eigenvalues -- 0.81990 0.85052 0.85268 0.86622 0.90217 Alpha virt. eigenvalues -- 0.92779 0.92839 0.99925 1.00273 1.09755 Alpha virt. eigenvalues -- 1.11201 1.14673 1.15372 1.17834 1.19869 Alpha virt. eigenvalues -- 1.21261 1.21281 1.27362 1.30815 1.30908 Alpha virt. eigenvalues -- 1.31471 1.31674 1.31913 1.34600 1.37435 Alpha virt. eigenvalues -- 1.39052 1.45585 1.49096 1.50768 1.54278 Alpha virt. eigenvalues -- 1.54498 1.58646 1.60908 1.65745 1.72926 Alpha virt. eigenvalues -- 1.73949 1.75549 1.78775 1.85488 1.96500 Alpha virt. eigenvalues -- 2.01017 2.03747 2.11860 2.16582 2.19162 Alpha virt. eigenvalues -- 2.27711 2.30172 2.32236 2.35530 2.36859 Alpha virt. eigenvalues -- 2.38835 2.41425 2.45571 2.48265 2.49964 Alpha virt. eigenvalues -- 2.52387 2.59829 2.60192 2.60623 2.71644 Alpha virt. eigenvalues -- 2.71754 2.73087 2.74346 2.79440 2.81332 Alpha virt. eigenvalues -- 2.81853 2.83142 2.83176 2.85117 2.85922 Alpha virt. eigenvalues -- 2.97087 3.02321 3.06244 3.07424 3.07908 Alpha virt. eigenvalues -- 3.08781 3.12532 3.18391 3.25174 3.26922 Alpha virt. eigenvalues -- 3.27438 3.27930 3.31669 3.36056 3.37109 Alpha virt. eigenvalues -- 3.38168 3.39564 3.43031 3.43196 3.50350 Alpha virt. eigenvalues -- 3.54421 3.54499 3.55845 3.57479 3.57721 Alpha virt. eigenvalues -- 3.59940 3.64173 3.71204 3.72865 3.73421 Alpha virt. eigenvalues -- 3.78786 3.82106 3.83351 3.86333 3.91963 Alpha virt. eigenvalues -- 3.93671 3.99469 4.03170 4.09020 4.42303 Alpha virt. eigenvalues -- 4.49999 4.60697 4.74544 4.79538 5.26134 Alpha virt. eigenvalues -- 6.32105 6.47036 6.74352 9.07288 9.13021 Alpha virt. eigenvalues -- 9.25348 9.51291 9.72055 9.88163 23.57070 Alpha virt. eigenvalues -- 23.97554 23.98373 24.02771 24.07130 24.11027 Alpha virt. eigenvalues -- 25.86858 26.25056 27.33182 66.84550 215.88066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.754718 -0.984872 -3.243369 -1.684498 0.568511 0.593820 2 C -0.984872 9.319564 -0.984872 -0.144224 -1.407689 -0.144224 3 C -3.243369 -0.984872 10.754718 0.593820 0.568511 -1.684498 4 C -1.684498 -0.144224 0.593820 7.401529 -0.368857 -0.075111 5 C 0.568511 -1.407689 0.568511 -0.368857 6.562190 -0.368857 6 C 0.593820 -0.144224 -1.684498 -0.075111 -0.368857 7.401529 7 H -0.101259 0.051276 -0.012410 0.040134 -0.116975 0.483425 8 F 0.021701 -0.034998 0.021701 -0.297844 0.570710 -0.297844 9 H -0.012410 0.051276 -0.101259 0.483425 -0.116975 0.040134 10 H 0.014436 -0.031398 0.380291 -0.031401 0.003451 0.000196 11 Cl 0.367196 -0.840799 0.367196 0.055668 0.053680 0.055668 12 H 0.380291 -0.031398 0.014436 0.000196 0.003451 -0.031401 7 8 9 10 11 12 1 C -0.101259 0.021701 -0.012410 0.014436 0.367196 0.380291 2 C 0.051276 -0.034998 0.051276 -0.031398 -0.840799 -0.031398 3 C -0.012410 0.021701 -0.101259 0.380291 0.367196 0.014436 4 C 0.040134 -0.297844 0.483425 -0.031401 0.055668 0.000196 5 C -0.116975 0.570710 -0.116975 0.003451 0.053680 0.003451 6 C 0.483425 -0.297844 0.040134 0.000196 0.055668 -0.031401 7 H 0.553148 0.000489 -0.000307 0.000069 -0.000366 -0.005094 8 F 0.000489 9.356712 0.000489 -0.000335 0.000396 -0.000335 9 H -0.000307 0.000489 0.553148 -0.005094 -0.000366 0.000069 10 H 0.000069 -0.000335 -0.005094 0.555600 -0.006464 -0.000143 11 Cl -0.000366 0.000396 -0.000366 -0.006464 17.008143 -0.006464 12 H -0.005094 -0.000335 0.000069 -0.000143 -0.006464 0.555600 Mulliken charges: 1 1 C -0.674264 2 C 1.182358 3 C -0.674264 4 C 0.027163 5 C 0.048850 6 C 0.027163 7 H 0.107869 8 F -0.340840 9 H 0.107869 10 H 0.120793 11 Cl -0.053488 12 H 0.120793 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.553472 2 C 1.182358 3 C -0.553472 4 C 0.135032 5 C 0.048850 6 C 0.135032 8 F -0.340840 11 Cl -0.053488 APT charges: 1 1 C -0.071457 2 C 0.351257 3 C -0.071457 4 C -0.086994 5 C 0.591683 6 C -0.086994 7 H 0.067345 8 F -0.583928 9 H 0.067345 10 H 0.067397 11 Cl -0.311595 12 H 0.067397 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004060 2 C 0.351257 3 C -0.004060 4 C -0.019648 5 C 0.591683 6 C -0.019648 8 F -0.583928 11 Cl -0.311595 Electronic spatial extent (au): = 1241.9713 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1533 Tot= 0.1533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9556 YY= -45.2587 ZZ= -59.5204 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7107 YY= 7.9862 ZZ= -6.2755 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 5.4040 XYY= -0.0000 XXY= 0.0000 XXZ= -4.0452 XZZ= 0.0000 YZZ= -0.0000 YYZ= -8.3680 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.8915 YYYY= -274.1829 ZZZZ= -1218.8764 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -68.3127 XXZZ= -207.2398 YYZZ= -231.5766 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.928084608303D+02 E-N=-2.653970277336D+03 KE= 7.888721054691D+02 Symmetry A1 KE= 5.992808656969D+02 Symmetry A2 KE= 2.255031789883D+00 Symmetry B1 KE= 5.648508246499D+01 Symmetry B2 KE= 1.308511255174D+02 Exact polarizability: 48.146 0.000 84.725 -0.000 -0.000 111.302 Approx polarizability: 75.535 0.000 143.373 0.000 0.000 172.801 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 --- -10.9540 -4.7072 -3.9399 -0.0023 -0.0003 0.0013 Low frequencies --- 126.0155 262.4384 335.2465 Diagonal vibrational polarizability: 6.1207165 1.0041781 9.5516738 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 B1 Frequencies -- 126.0155 262.4384 335.2464 Red. masses -- 11.5244 9.6980 7.5620 Frc consts -- 0.1078 0.3935 0.5007 IR Inten -- 0.8984 1.2981 0.9908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.00 -0.00 -0.00 -0.30 0.08 0.19 0.00 0.00 2 6 -0.26 0.00 0.00 0.00 -0.33 0.00 0.41 -0.00 -0.00 3 6 -0.34 0.00 0.00 0.00 -0.30 -0.08 0.19 0.00 -0.00 4 6 -0.22 0.00 0.00 -0.00 -0.14 -0.13 -0.29 0.00 -0.00 5 6 -0.03 0.00 -0.00 -0.00 -0.06 -0.00 -0.29 0.00 -0.00 6 6 -0.22 0.00 -0.00 -0.00 -0.14 0.13 -0.29 0.00 0.00 7 1 -0.17 0.00 -0.00 0.00 -0.09 0.21 -0.41 0.00 0.00 8 9 0.45 -0.00 -0.00 0.00 0.31 -0.00 0.23 -0.00 -0.00 9 1 -0.17 -0.00 0.00 -0.00 -0.09 -0.21 -0.41 0.00 -0.00 10 1 -0.37 0.00 0.00 0.00 -0.36 -0.19 0.25 -0.00 -0.00 11 17 0.27 -0.00 0.00 0.00 0.29 0.00 -0.08 -0.00 0.00 12 1 -0.37 0.00 -0.00 -0.00 -0.36 0.19 0.25 0.00 0.00 4 5 6 A1 B2 A2 Frequencies -- 376.1138 423.7999 429.5004 Red. masses -- 18.5126 5.2491 3.0096 Frc consts -- 1.5430 0.5555 0.3271 IR Inten -- 0.2323 1.7822 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 -0.10 -0.00 0.10 -0.11 0.21 0.00 -0.00 2 6 -0.00 0.00 0.18 0.00 0.16 0.00 -0.00 0.00 0.00 3 6 0.00 0.11 -0.10 0.00 0.10 0.11 -0.21 0.00 0.00 4 6 0.00 0.10 -0.18 -0.00 -0.22 0.08 0.21 -0.00 0.00 5 6 0.00 0.00 -0.40 -0.00 -0.23 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.10 -0.18 0.00 -0.22 -0.08 -0.21 -0.00 -0.00 7 1 0.00 0.00 -0.01 0.00 -0.35 -0.30 -0.44 -0.00 -0.00 8 9 -0.00 -0.00 -0.48 0.00 0.30 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.00 -0.01 -0.00 -0.35 0.30 0.44 -0.00 0.00 10 1 0.00 -0.00 -0.28 0.00 0.21 0.29 -0.46 0.00 0.00 11 17 -0.00 -0.00 0.54 -0.00 -0.05 0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.28 -0.00 0.21 -0.29 0.46 0.00 -0.00 7 8 9 B1 A1 B2 Frequencies -- 513.7976 635.4329 645.1736 Red. masses -- 2.4503 7.9942 7.2434 Frc consts -- 0.3811 1.9018 1.7764 IR Inten -- 18.8877 51.8466 0.0291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.00 0.00 0.11 -0.23 -0.00 0.21 0.31 2 6 0.22 0.00 0.00 0.00 0.00 -0.26 -0.00 0.11 -0.00 3 6 -0.07 0.00 0.00 -0.00 -0.11 -0.23 -0.00 0.21 -0.31 4 6 -0.03 -0.00 0.00 -0.00 -0.14 -0.20 0.00 -0.18 -0.30 5 6 0.26 -0.00 -0.00 0.00 -0.00 0.15 -0.00 -0.11 -0.00 6 6 -0.03 -0.00 0.00 -0.00 0.14 -0.20 0.00 -0.18 0.30 7 1 -0.45 -0.00 -0.00 -0.00 -0.02 -0.47 0.00 -0.23 0.22 8 9 -0.05 0.00 -0.00 -0.00 0.00 0.34 -0.00 -0.10 -0.00 9 1 -0.45 -0.00 0.00 -0.00 0.02 -0.47 0.00 -0.23 -0.22 10 1 -0.48 0.00 -0.00 -0.00 -0.07 -0.16 -0.00 0.26 -0.23 11 17 -0.01 0.00 -0.00 0.00 -0.00 0.19 0.00 0.03 0.00 12 1 -0.48 -0.00 0.00 -0.00 0.07 -0.16 0.00 0.26 0.23 10 11 12 B1 A2 A1 Frequencies -- 720.0794 815.6721 834.2384 Red. masses -- 3.3496 1.2441 6.6930 Frc consts -- 1.0233 0.4877 2.7444 IR Inten -- 0.3204 0.0000 3.2672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.00 -0.07 0.00 0.00 -0.00 -0.31 -0.14 2 6 0.26 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.20 3 6 -0.15 -0.00 0.00 0.07 -0.00 0.00 0.00 0.31 -0.14 4 6 0.13 0.00 0.00 0.08 -0.00 0.00 -0.00 0.25 -0.05 5 6 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 6 6 0.13 0.00 -0.00 -0.08 0.00 0.00 -0.00 -0.25 -0.05 7 1 0.50 -0.00 -0.00 0.53 -0.00 -0.00 0.00 -0.18 0.10 8 9 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.25 9 1 0.50 0.00 0.00 -0.53 -0.00 -0.00 -0.00 0.18 0.10 10 1 -0.39 -0.00 -0.00 -0.45 -0.00 0.00 -0.00 0.14 -0.45 11 17 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 12 1 -0.39 -0.00 -0.00 0.45 0.00 0.00 0.00 -0.14 -0.45 13 14 15 B1 B1 A2 Frequencies -- 848.3920 953.3753 962.6173 Red. masses -- 1.6494 1.3963 1.3461 Frc consts -- 0.6995 0.7477 0.7349 IR Inten -- 64.6941 0.0022 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.09 -0.00 -0.00 0.09 -0.00 -0.00 2 6 0.09 -0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.08 -0.00 0.00 -0.09 0.00 -0.00 -0.09 0.00 -0.00 4 6 -0.09 -0.00 0.00 0.09 0.00 -0.00 0.08 -0.00 -0.00 5 6 0.14 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.09 0.00 0.00 0.09 0.00 -0.00 -0.08 0.00 0.00 7 1 0.50 0.00 -0.00 -0.46 0.00 -0.00 0.45 0.00 0.00 8 9 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.50 -0.00 -0.00 -0.46 -0.00 -0.00 -0.45 -0.00 0.00 10 1 0.47 -0.00 0.00 0.52 -0.00 -0.00 0.53 0.00 0.00 11 17 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.47 0.00 0.00 0.52 0.00 -0.00 -0.53 -0.00 0.00 16 17 18 A1 A1 B2 Frequencies -- 1032.5152 1097.3158 1114.6620 Red. masses -- 2.9189 3.4653 1.2930 Frc consts -- 1.8334 2.4584 0.9466 IR Inten -- 10.9109 56.2172 7.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 0.03 0.00 0.08 0.03 -0.00 -0.03 -0.07 2 6 -0.00 -0.00 -0.08 0.00 0.00 0.40 0.00 0.04 -0.00 3 6 -0.00 -0.17 0.03 -0.00 -0.08 0.03 -0.00 -0.03 0.07 4 6 0.00 0.23 0.05 0.00 -0.09 -0.11 -0.00 -0.03 -0.07 5 6 -0.00 -0.00 -0.02 -0.00 0.00 0.03 0.00 0.02 -0.00 6 6 -0.00 -0.23 0.05 -0.00 0.09 -0.11 0.00 -0.03 0.07 7 1 -0.00 -0.43 -0.28 0.00 -0.10 -0.45 -0.00 0.21 0.49 8 9 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 1 -0.00 0.43 -0.28 0.00 0.10 -0.45 0.00 0.21 -0.49 10 1 0.00 -0.31 -0.21 0.00 -0.29 -0.30 -0.00 0.17 0.42 11 17 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 12 1 -0.00 0.31 -0.21 -0.00 0.29 -0.30 -0.00 0.17 -0.42 19 20 21 A1 A1 B2 Frequencies -- 1176.0909 1243.4838 1310.4759 Red. masses -- 1.1781 4.3373 7.6751 Frc consts -- 0.9601 3.9514 7.7659 IR Inten -- 11.6951 122.9900 0.0036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.03 0.00 -0.09 -0.12 -0.00 -0.19 0.19 2 6 0.00 -0.00 0.01 -0.00 0.00 -0.04 0.00 0.46 -0.00 3 6 -0.00 -0.06 -0.03 0.00 0.09 -0.12 -0.00 -0.19 -0.19 4 6 0.00 -0.02 0.03 -0.00 -0.02 0.11 0.00 -0.18 0.22 5 6 -0.00 -0.00 -0.06 0.00 0.00 0.42 -0.00 0.30 -0.00 6 6 -0.00 0.02 0.03 0.00 0.02 0.11 0.00 -0.18 -0.22 7 1 0.00 0.27 0.45 -0.00 -0.13 -0.10 -0.00 0.12 0.32 8 9 -0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.00 9 1 -0.00 -0.27 0.45 -0.00 0.13 -0.10 0.00 0.12 -0.32 10 1 0.00 -0.27 -0.38 0.00 -0.15 -0.56 0.00 -0.20 -0.20 11 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 12 1 -0.00 0.27 -0.38 0.00 0.15 -0.56 0.00 -0.20 0.20 22 23 24 B2 B2 A1 Frequencies -- 1317.5001 1431.0045 1523.8465 Red. masses -- 1.3448 3.1032 2.4017 Frc consts -- 1.3754 3.7440 3.2859 IR Inten -- 1.6721 0.9398 163.5870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.05 0.00 0.05 0.17 0.00 0.11 -0.12 2 6 -0.00 -0.05 -0.00 -0.00 -0.17 0.00 0.00 -0.00 0.13 3 6 -0.00 -0.04 -0.05 0.00 0.05 -0.17 -0.00 -0.11 -0.12 4 6 0.00 -0.01 -0.02 0.00 0.02 0.19 0.00 0.10 -0.06 5 6 -0.00 0.14 -0.00 0.00 -0.15 -0.00 -0.00 0.00 0.15 6 6 0.00 -0.01 0.02 -0.00 0.02 -0.19 -0.00 -0.10 -0.06 7 1 0.00 -0.23 -0.37 0.00 0.34 0.31 -0.00 0.15 0.39 8 9 0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 0.00 -0.03 9 1 0.00 -0.23 0.37 -0.00 0.34 -0.31 0.00 -0.15 0.39 10 1 -0.00 0.27 0.47 0.00 0.34 0.28 -0.00 0.22 0.46 11 17 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.27 -0.47 -0.00 0.34 -0.28 -0.00 -0.22 0.46 25 26 27 A1 B2 A1 Frequencies -- 1628.8109 1632.2848 3194.6046 Red. masses -- 5.8427 7.3562 1.0888 Frc consts -- 9.1329 11.5476 6.5471 IR Inten -- 12.0972 2.3087 2.1689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.27 0.00 0.22 -0.12 -0.00 0.04 0.02 2 6 0.00 -0.00 0.14 -0.00 -0.34 -0.00 -0.00 0.00 0.00 3 6 -0.00 -0.06 -0.27 0.00 0.22 0.12 -0.00 -0.04 0.02 4 6 0.00 -0.10 0.31 -0.00 -0.25 0.10 -0.00 0.04 0.02 5 6 0.00 0.00 -0.24 -0.00 0.43 0.00 -0.00 0.00 0.00 6 6 0.00 0.10 0.31 -0.00 -0.25 -0.10 -0.00 -0.04 0.02 7 1 0.00 -0.28 -0.32 -0.00 -0.04 0.31 0.00 0.41 -0.24 8 9 -0.00 -0.00 0.02 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 9 1 0.00 0.28 -0.32 -0.00 -0.04 -0.31 0.00 -0.41 -0.24 10 1 0.00 0.23 0.21 0.00 -0.02 -0.34 0.00 0.45 -0.26 11 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.23 0.21 -0.00 -0.02 0.34 0.00 -0.45 -0.26 28 29 30 B2 B2 A1 Frequencies -- 3196.0284 3207.2512 3208.3911 Red. masses -- 1.0890 1.0949 1.0954 Frc consts -- 6.5540 6.6356 6.6436 IR Inten -- 0.0783 0.4186 0.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.04 0.02 0.00 -0.03 0.02 -0.00 0.04 -0.02 4 6 -0.00 0.03 0.02 0.00 -0.04 -0.03 -0.00 0.04 0.02 5 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.03 -0.02 -0.00 -0.04 0.03 -0.00 -0.04 0.02 7 1 -0.00 -0.39 0.23 0.00 0.46 -0.28 0.00 0.44 -0.27 8 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.39 -0.23 -0.00 0.46 0.28 0.00 -0.44 -0.27 10 1 0.00 0.46 -0.27 0.00 0.39 -0.23 -0.00 -0.41 0.24 11 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.46 0.27 -0.00 0.39 0.23 -0.00 0.41 0.24 ------------------- - 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 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 129.99856 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.154615 1900.020190 2217.174806 X -0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27310 0.04559 0.03906 Rotational constants (GHZ): 5.69041 0.94985 0.81398 Zero-point vibrational energy 216501.1 (Joules/Mol) 51.74501 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 181.31 377.59 482.34 541.14 609.75 (Kelvin) 617.96 739.24 914.25 928.26 1036.03 1173.57 1200.28 1220.65 1371.69 1384.99 1485.56 1578.79 1603.75 1692.13 1789.10 1885.48 1895.59 2058.90 2192.48 2343.50 2348.49 4596.32 4598.37 4614.52 4616.16 Zero-point correction= 0.082461 (Hartree/Particle) Thermal correction to Energy= 0.088773 Thermal correction to Enthalpy= 0.089717 Thermal correction to Gibbs Free Energy= 0.052035 Sum of electronic and zero-point Energies= -791.130111 Sum of electronic and thermal Energies= -791.123799 Sum of electronic and thermal Enthalpies= -791.122855 Sum of electronic and thermal Free Energies= -791.160536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.706 23.967 79.307 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.500 Rotational 0.889 2.981 27.304 Vibrational 53.928 18.005 11.503 Vibration 1 0.611 1.927 3.006 Vibration 2 0.670 1.742 1.645 Vibration 3 0.716 1.605 1.235 Vibration 4 0.747 1.521 1.055 Vibration 5 0.786 1.418 0.879 Vibration 6 0.791 1.406 0.860 Vibration 7 0.869 1.219 0.625 Q Log10(Q) Ln(Q) Total Bot 0.116253D-23 -23.934594 -55.111440 Total V=0 0.988009D+14 13.994761 32.224128 Vib (Bot) 0.964526D-37 -37.015686 -85.231767 Vib (Bot) 1 0.161937D+01 0.209346 0.482037 Vib (Bot) 2 0.739212D+00 -0.131231 -0.302170 Vib (Bot) 3 0.555531D+00 -0.255292 -0.587830 Vib (Bot) 4 0.482022D+00 -0.316933 -0.729766 Vib (Bot) 5 0.413115D+00 -0.383929 -0.884030 Vib (Bot) 6 0.405835D+00 -0.391650 -0.901808 Vib (Bot) 7 0.315941D+00 -0.500394 -1.152200 Vib (V=0) 0.819727D+01 0.913669 2.103801 Vib (V=0) 1 0.219480D+01 0.341396 0.786092 Vib (V=0) 2 0.139243D+01 0.143774 0.331052 Vib (V=0) 3 0.124741D+01 0.096008 0.221066 Vib (V=0) 4 0.119451D+01 0.077190 0.177737 Vib (V=0) 5 0.114859D+01 0.060163 0.138532 Vib (V=0) 6 0.114397D+01 0.058416 0.134508 Vib (V=0) 7 0.109145D+01 0.038006 0.087511 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582588D+08 7.765362 17.880406 Rotational 0.206886D+06 5.315730 12.239921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034778 0.000000000 -0.000365442 2 6 0.000259227 -0.000000000 -0.000149665 3 6 0.000333871 0.000000000 0.000152602 4 6 -0.000824289 -0.000000000 0.000004720 5 6 0.000511995 0.000000000 -0.000295601 6 6 -0.000416232 -0.000000000 0.000711495 7 1 0.000050068 0.000000000 -0.000199365 8 9 0.000035943 -0.000000000 -0.000020752 9 1 0.000197689 0.000000000 0.000056322 10 1 0.000049676 -0.000000000 -0.000002528 11 17 -0.000259755 0.000000000 0.000149969 12 1 0.000027028 -0.000000000 -0.000041757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824289 RMS 0.000249929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000299939 RMS 0.000114544 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 --- 0.01689 0.01699 0.01785 0.02096 0.02545 Eigenvalues --- 0.02656 0.02980 0.03011 0.03354 0.10430 Eigenvalues --- 0.10856 0.11461 0.12254 0.16286 0.17429 Eigenvalues --- 0.18843 0.18937 0.21717 0.25579 0.29475 Eigenvalues --- 0.35886 0.35926 0.36223 0.36250 0.37226 Eigenvalues --- 0.41145 0.44099 0.46568 0.46607 0.51599 Angle between quadratic step and forces= 19.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044620 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 3.69D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62431 0.00014 0.00000 0.00028 0.00028 2.62459 R2 2.62841 -0.00026 0.00000 -0.00066 -0.00066 2.62774 R3 2.04392 -0.00000 0.00000 -0.00006 -0.00006 2.04387 R4 2.62431 0.00014 0.00000 0.00028 0.00028 2.62459 R5 3.31840 0.00030 0.00000 0.00139 0.00139 3.31979 R6 2.62841 -0.00026 0.00000 -0.00066 -0.00066 2.62774 R7 2.04392 -0.00000 0.00000 -0.00006 -0.00006 2.04387 R8 2.61443 0.00006 0.00000 0.00019 0.00019 2.61462 R9 2.04424 0.00020 0.00000 0.00067 0.00067 2.04490 R10 2.61443 0.00006 0.00000 0.00019 0.00019 2.61462 R11 2.55565 0.00004 0.00000 -0.00034 -0.00034 2.55531 R12 2.04424 0.00020 0.00000 0.00067 0.00067 2.04490 A1 2.08630 -0.00010 0.00000 -0.00058 -0.00058 2.08572 A2 2.09626 0.00010 0.00000 0.00067 0.00067 2.09693 A3 2.10063 -0.00000 0.00000 -0.00009 -0.00009 2.10054 A4 2.11412 0.00001 0.00000 0.00022 0.00022 2.11434 A5 2.08453 -0.00000 0.00000 -0.00011 -0.00011 2.08442 A6 2.08453 -0.00000 0.00000 -0.00011 -0.00011 2.08442 A7 2.08630 -0.00010 0.00000 -0.00058 -0.00058 2.08572 A8 2.09626 0.00010 0.00000 0.00067 0.00067 2.09693 A9 2.10063 -0.00000 0.00000 -0.00009 -0.00009 2.10054 A10 2.07236 0.00024 0.00000 0.00128 0.00128 2.07363 A11 2.11668 -0.00007 0.00000 -0.00027 -0.00027 2.11641 A12 2.09415 -0.00017 0.00000 -0.00101 -0.00101 2.09314 A13 2.13494 -0.00029 0.00000 -0.00162 -0.00162 2.13332 A14 2.07412 0.00015 0.00000 0.00081 0.00081 2.07493 A15 2.07412 0.00015 0.00000 0.00081 0.00081 2.07493 A16 2.07236 0.00024 0.00000 0.00128 0.00128 2.07363 A17 2.11668 -0.00007 0.00000 -0.00027 -0.00027 2.11641 A18 2.09415 -0.00017 0.00000 -0.00101 -0.00101 2.09314 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 0.000300 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.540724D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3887 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3909 -DE/DX = -0.0003 ! ! R3 R(1,12) 1.0816 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3887 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.756 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.3909 -DE/DX = -0.0003 ! ! R7 R(3,10) 1.0816 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3835 -DE/DX = 0.0001 ! ! R9 R(4,9) 1.0818 -DE/DX = 0.0002 ! ! R10 R(5,6) 1.3835 -DE/DX = 0.0001 ! ! R11 R(5,8) 1.3524 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0818 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 119.5361 -DE/DX = -0.0001 ! ! A2 A(2,1,12) 120.1067 -DE/DX = 0.0001 ! ! A3 A(6,1,12) 120.3572 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1303 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.4348 -DE/DX = 0.0 ! ! A6 A(3,2,11) 119.4348 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5361 -DE/DX = -0.0001 ! ! A8 A(2,3,10) 120.1067 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 120.3572 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.7372 -DE/DX = 0.0002 ! ! A11 A(3,4,9) 121.2768 -DE/DX = -0.0001 ! ! A12 A(5,4,9) 119.986 -DE/DX = -0.0002 ! ! A13 A(4,5,6) 122.3231 -DE/DX = -0.0003 ! ! A14 A(4,5,8) 118.8385 -DE/DX = 0.0001 ! ! A15 A(6,5,8) 118.8385 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7372 -DE/DX = 0.0002 ! ! A17 A(1,6,7) 121.2768 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 119.986 -DE/DX = -0.0002 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.603313D-01 0.153347D+00 0.511510D+00 x 0.522484D-01 0.132802D+00 0.442981D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.301656D-01 -0.766734D-01 -0.255755D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.813908D+02 0.120609D+02 0.134195D+02 aniso 0.549226D+02 0.813869D+01 0.905551D+01 xx 0.104657D+03 0.155086D+02 0.172557D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.481459D+02 0.713448D+01 0.793818D+01 zx -0.115080D+02 -0.170531D+01 -0.189742D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.913690D+02 0.135395D+02 0.150647D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04571757 -0.00000000 0.05388315 6 2.33126666 -0.00000000 -1.23578908 6 4.61681574 -0.00000000 0.05388315 6 4.62146152 -0.00000000 2.68228471 6 2.33126666 0.00000000 3.94333323 6 0.04107179 -0.00000000 2.68228471 1 -1.70794818 0.00000000 3.74050701 9 2.33126666 0.00000000 6.49897842 1 6.37048149 -0.00000000 3.74050701 1 6.37866982 -0.00000000 -0.98220759 17 2.33126666 -0.00000000 -4.55419400 1 -1.71613650 -0.00000000 -0.98220759 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.603313D-01 0.153347D+00 0.511510D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.603313D-01 0.153347D+00 0.511510D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.813908D+02 0.120609D+02 0.134195D+02 aniso 0.549226D+02 0.813869D+01 0.905551D+01 xx 0.847249D+02 0.125549D+02 0.139692D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.481459D+02 0.713448D+01 0.793818D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.111302D+03 0.164932D+02 0.183511D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H4Cl1F1\BESSELMAN\03- Aug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C6H4FCl chlorofluorobenzene\\0,1\C,0.0367899682,0.,0. 0066946226\C,0.050488054,0.,1.3953507084\C,1.2462504585,0.,2.101541641 7\C,2.4520259316,0.,1.4082256105\C,2.4239809262,0.,0.0250139598\C,1.24 01070005,0.,-0.6908795528\H,1.2622993202,0.,-1.7724155748\F,3.59518432 4,0.,-0.6511806372\H,3.3997597617,0.,1.9297745089\H,1.2375963664,0.,3. 1831035311\Cl,-1.4702735682,0.,2.2733628404\H,-0.9041971499,0.,-0.5265 916585\\Version=ES64L-G16RevC.01\State=1-A1\HF=-791.2125718\RMSD=2.945 e-09\RMSF=2.499e-04\ZeroPoint=0.0824609\Thermal=0.0887726\ETot=-791.12 37992\HTot=-791.122855\GTot=-791.1605364\Dipole=0.0522484,0.,-0.030165 6\DipoleDeriv=-0.0774791,0.,0.0709672,0.,-0.116175,0.,0.1303634,0.,-0. 0207167,0.8310228,0.,-0.5228929,0.,-0.0044894,0.,-0.5228929,0.,0.22723 81,-0.122086,0.,0.1046096,0.,-0.116175,0.,0.0452134,0.,0.0238902,-0.05 05065,0.,0.0107537,0.,-0.1061366,0.,0.1769343,0.,-0.1043376,1.1736789, 0.,-0.5615965,0.,0.0761673,0.,-0.5615964,0.,0.5252031,-0.1721511,0.,0. 1067028,0.,-0.1061366,0.,-0.0594779,0.,0.0173071,0.0699701,0.,0.012143 4,0.,0.152782,0.,0.0187963,0.,-0.0207162,-1.1198007,0.,0.537024,0.,-0. 1322843,0.,0.537024,0.,-0.4996988,-0.0114419,0.,-0.028207,0.,0.152782, 0.,-0.0348598,0.,0.0606957,0.083533,0.,0.0133513,0.,0.1347099,0.,0.006 1917,0.,-0.0160534,-0.6051203,0.,0.2989605,0.,-0.0697544,0.,0.2989605, 0.,-0.2599104,0.0003808,0.,-0.0418162,0.,0.1347099,0.,-0.0346566,0.,0. 0670988\Polar=104.6573669,0.,48.1458629,-11.5080295,0.,91.3690391\Quad rupole=-2.0148903,-1.2718496,3.2867399,0.,4.5913465,0.\PG=C02V [C2(F1C 1C1Cl1),SGV(C4H4)]\NImag=0\\0.72789932,0.,0.13349424,0.04002913,0.,0.6 6811698,-0.11480698,0.,0.01634030,0.53936566,0.,-0.06767287,0.,0.,0.12 707656,-0.04739321,0.,-0.31696662,0.05822748,0.,0.60660096,0.03119711, 0.,-0.07476849,-0.25298041,0.,-0.06343416,0.64839633,0.,0.01060909,0., 0.,-0.06767287,0.,0.,0.13349424,-0.02743636,0.,-0.02781088,-0.12716767 ,0.,-0.17879319,-0.00587195,0.,0.74761998,-0.01442931,0.,0.02733993,-0 .05960298,0.,-0.02516072,-0.28171462,0.,0.12127845,0.73396502,0.,-0.00 269062,0.,0.,0.00830140,0.,0.,-0.05918891,0.,0.,0.12643693,0.02637511, 0.,-0.05269040,0.02913429,0.,0.06532457,0.05505072,0.,-0.18067696,0.03 523313,0.,0.68433542,-0.06030292,0.,0.03049714,-0.02229231,0.,-0.03512 411,0.03733537,0.,0.03040177,-0.12569278,0.,0.01366608,0.65957439,0.,0 .00343193,0.,0.,-0.00576006,0.,0.,0.00343193,0.,0.,-0.06776205,0.,0.,0 .14933514,-0.02596972,0.,0.07249537,-0.03512411,0.,-0.06285014,0.08686 863,0.,-0.02514292,-0.06339698,0.,-0.32395808,0.02377728,0.,0.68703003 ,-0.28228915,0.,0.05471902,0.03237207,0.,0.08223611,-0.06638442,0.,-0. 00362119,0.03235835,0.,-0.07310317,-0.25285764,0.,-0.05975259,0.666230 03,0.,-0.05918891,0.,0.,0.00830141,0.,0.,-0.00269062,0.,0.,0.01035524, 0.,0.,-0.06776205,0.,0.,0.12643693,0.12094675,0.,-0.18010244,0.0279411 1,0.,-0.02665049,-0.00265637,0.,-0.00073529,-0.02635721,0.,-0.02506513 ,-0.13681565,0.,-0.19679321,-0.00387368,0.,0.75207040,0.00443947,0.,0. 02813863,-0.00328957,0.,0.00181655,-0.00127476,0.,0.00030723,-0.004781 38,0.,-0.00233867,0.00592841,0.,-0.02767280,-0.05907450,0.,0.00303339, 0.05478148,0.,0.00257807,0.,0.,0.00694002,0.,0.,-0.00085622,0.,0.,0.00 448322,0.,0.,0.00554015,0.,0.,-0.03368259,0.,0.,0.02354777,-0.00111901 ,0.,-0.00989301,0.00207258,0.,0.00124379,-0.00012756,0.,0.00072002,-0. 00300155,0.,0.00009115,0.00409706,0.,-0.01364080,0.00150171,0.,-0.3411 5985,-0.00403375,0.,0.36113418,-0.00090705,0.,-0.00822302,0.00217880,0 .,0.00157032,-0.00074839,0.,0.00004699,-0.01099012,0.,0.01452442,-0.24 002296,0.,0.09498808,-0.05352089,0.,0.03017378,0.00269171,0.,0.0002428 6,0.30532320,0.,0.00681554,0.,0.,-0.00100046,0.,0.,0.00681554,0.,0.,0. 00701379,0.,0.,-0.04034049,0.,0.,0.00701379,0.,0.,-0.00425773,0.,0.,0. 02282400,-0.00004460,0.,-0.00546883,0.00157032,0.,0.00399205,-0.008131 42,0.,-0.00562748,0.05472893,0.,-0.02771438,0.09498808,0.,-0.13034018, -0.01003074,0.,0.01481639,0.00135117,0.,0.00177764,-0.13729055,0.,0.14 679373,0.00014352,0.,0.00069129,-0.00157359,0.,0.00306330,-0.01800973, 0.,-0.01408006,-0.27260227,0.,-0.12177861,0.00146010,0.,0.00151728,0.0 0118540,0.,0.00044337,0.00014086,0.,0.00017686,0.00131592,0.,-0.000551 45,0.28803934,0.,-0.00085622,0.,0.,0.00694002,0.,0.,0.00257807,0.,0.,- 0.03368259,0.,0.,0.00554015,0.,0.,0.00448322,0.,0.,0.00018526,0.,0.,-0 .00425773,0.,0.,0.02354777,0.00112608,0.,-0.00069827,0.00280727,0.,-0. 00047219,0.01517757,0.,0.01255619,-0.12024692,0.,-0.12763208,-0.030252 58,0.,-0.00917249,0.00110625,0.,-0.00587563,-0.00133503,0.,-0.00052780 ,0.00055686,0.,0.00315343,0.13063773,0.,0.12787633,-0.00477082,0.,-0.0 0227141,0.00348669,0.,-0.02758878,-0.05791329,0.,0.00203780,0.00396388 ,0.,0.02831947,-0.00366734,0.,0.00122441,-0.00104226,0.,0.00027774,0.0 0006270,0.,0.00000122,-0.00069867,0.,0.00200399,0.00107314,0.,-0.00056 041,0.05807952,0.,0.00497646,0.,0.,0.00371698,0.,0.,-0.03596155,0.,0., 0.00344771,0.,0.,0.00735663,0.,0.,-0.00095106,0.,0.,-0.00048692,0.,0., 0.00001022,0.,0.,-0.00418623,0.,0.,0.02454411,-0.00301270,0.,0.0002984 4,0.00308692,0.,-0.01249190,-0.00043190,0.,-0.34115286,-0.00104193,0., -0.01034232,0.00206955,0.,0.00146820,-0.00003712,0.,0.00071500,0.00001 111,0.,-0.00006317,0.00021451,0.,-0.00082842,0.00005008,0.,0.00079674, -0.00155836,0.,0.36084527,-0.01513486,0.,0.01098720,-0.12496975,0.,0.0 4949378,-0.03922239,0.,0.02360160,-0.00064528,0.,-0.00574640,0.0017797 0,0.,0.00007072,0.00160030,0.,0.00094286,-0.00071124,0.,0.00013160,-0. 00286494,0.,0.00180257,-0.00113565,0.,0.00102965,0.00118220,0.,0.00055 574,0.17890818,0.,0.00446485,0.,0.,-0.02288711,0.,0.,0.00446485,0.,0., 0.00423693,0.,0.,-0.00036791,0.,0.,0.00423693,0.,0.,0.00019520,0.,0.,- 0.00064667,0.,0.,0.00019520,0.,0.,-0.00269510,0.,0.,0.01149792,0.03750 854,0.,-0.01925254,0.04949378,0.,-0.06781926,-0.00291975,0.,0.00483499 ,-0.00035362,0.,-0.00117302,0.00007072,0.,0.00186135,-0.00444991,0.,-0 .00341861,0.00127468,0.,-0.00046520,0.00180257,0.,-0.00078351,-0.00011 343,0.,-0.00004079,-0.00049866,0.,0.00125720,-0.08238887,0.,0.08377371 ,-0.27103834,0.,-0.12347971,0.00211237,0.,0.00229345,0.00131921,0.,0.0 0050338,0.00017149,0.,0.00066364,-0.00124201,0.,0.00346981,-0.01857729 ,0.,-0.01405608,0.00108682,0.,0.00005798,-0.00175662,0.,-0.00039630,-0 .00003704,0.,-0.00004648,0.00024425,0.,0.00009412,0.00121374,0.,0.0005 7395,0.28650341,0.,-0.03596155,0.,0.,0.00371698,0.,0.,0.00497646,0.,0. ,-0.00095106,0.,0.,0.00735663,0.,0.,0.00344771,0.,0.,-0.00418623,0.,0. ,0.00001022,0.,0.,-0.00048692,0.,0.,0.00022876,0.,0.,-0.00269510,0.,0. ,0.02454411,-0.12101000,0.,-0.12802781,-0.02838225,0.,-0.01111758,0.00 124468,0.,-0.00579159,0.00097850,0.,-0.00049876,0.00262467,0.,-0.00095 713,0.01530532,0.,0.01219886,-0.00055251,0.,0.00078306,0.00139319,0.,0 .00022953,-0.00005637,0.,0.00003657,-0.00138701,0.,-0.00050220,-0.0004 8046,0.,0.00122567,0.13032223,0.,0.13242138\\-0.00003478,0.,0.00036544 ,-0.00025923,0.,0.00014966,-0.00033387,0.,-0.00015260,0.00082429,0.,-0 .00000472,-0.00051200,0.,0.00029560,0.00041623,0.,-0.00071149,-0.00005 007,0.,0.00019936,-0.00003594,0.,0.00002075,-0.00019769,0.,-0.00005632 ,-0.00004968,0.,0.00000253,0.00025975,0.,-0.00014997,-0.00002703,0.,0. 00004176\\\@ The archive entry for this job was punched. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 10 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 10 minutes 59.5 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:00:36 2024.