Entering Gaussian System, Link 0=g16 Initial command: /home/software/apps/gaussian/g16/l1.exe "/nfs/scratch/langeal/2918640/Gau-3522635.inp" -scrdir="/nfs/scratch/langeal/2918640/" Entering Link 1 = /home/software/apps/gaussian/g16/l1.exe PID= 3522636. 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 19-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %mem=29GB %chk=CF3BF3_B3LYP_631Gdp_fopt.chk Default route: MaxDisk=2TB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop=(full, nbo) ---------------------------------------------------------------------- 1/18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------ CF3BF3_B3LYP_631Gdp_fopt ------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B 0. 0. -0.06021 C 0. 0. 1.57469 F 0. 1.33332 -0.55979 F -1.15469 -0.66666 -0.55979 F 1.15469 -0.66666 -0.55979 F 1.08313 0.62534 2.0829 F -1.08313 0.62534 2.0829 F 0. -1.25069 2.08291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6349 estimate D2E/DX2 ! ! R2 R(1,3) 1.4238 estimate D2E/DX2 ! ! R3 R(1,4) 1.4238 estimate D2E/DX2 ! ! R4 R(1,5) 1.4238 estimate D2E/DX2 ! ! R5 R(2,6) 1.35 estimate D2E/DX2 ! ! R6 R(2,7) 1.35 estimate D2E/DX2 ! ! R7 R(2,8) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.5408 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.5408 estimate D2E/DX2 ! ! A3 A(2,1,5) 110.5408 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.3808 estimate D2E/DX2 ! ! A5 A(3,1,5) 108.3808 estimate D2E/DX2 ! ! A6 A(4,1,5) 108.3808 estimate D2E/DX2 ! ! A7 A(1,2,6) 112.1142 estimate D2E/DX2 ! ! A8 A(1,2,7) 112.1142 estimate D2E/DX2 ! ! A9 A(1,2,8) 112.1143 estimate D2E/DX2 ! ! A10 A(6,2,7) 106.7037 estimate D2E/DX2 ! ! A11 A(6,2,8) 106.7037 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.7037 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) -60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 60.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 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= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.060205 2 6 0 0.000000 0.000000 1.574691 3 9 0 0.000000 1.333316 -0.559793 4 9 0 -1.154686 -0.666658 -0.559793 5 9 0 1.154686 -0.666658 -0.559793 6 9 0 1.083127 0.625344 2.082905 7 9 0 -1.083127 0.625344 2.082905 8 9 0 0.000000 -1.250687 2.082905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.634896 0.000000 3 F 1.423840 2.516695 0.000000 4 F 1.423840 2.516695 2.309371 0.000000 5 F 1.423840 2.516695 2.309371 2.309372 0.000000 6 F 2.481358 1.350000 2.942489 3.696069 2.942489 7 F 2.481358 1.350000 2.942489 2.942489 3.696069 8 F 2.481358 1.350000 3.696069 2.942489 2.942489 6 7 8 6 F 0.000000 7 F 2.166254 0.000000 8 F 2.166254 2.166254 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 -0.000000 -0.833607 2 6 0 -0.000000 -0.000000 0.801289 3 9 0 -1.154685 0.666658 -1.333195 4 9 0 -0.000000 -1.333316 -1.333195 5 9 0 1.154685 0.666658 -1.333195 6 9 0 0.000000 1.250687 1.309503 7 9 0 -1.083127 -0.625344 1.309503 8 9 0 1.083127 -0.625344 1.309503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6532543 1.6322258 1.6322258 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 120 basis functions, 224 primitive gaussians, 120 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.4741525202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-03 NBF= 74 46 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 74 46 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=41528666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -662.247918067 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.53074 -24.53074 -24.53074 -24.43893 -24.43893 Alpha occ. eigenvalues -- -24.43893 -10.19163 -6.61290 -1.10778 -1.02161 Alpha occ. eigenvalues -- -1.02161 -0.95921 -0.91811 -0.91811 -0.50351 Alpha occ. eigenvalues -- -0.38733 -0.38618 -0.38618 -0.30949 -0.27124 Alpha occ. eigenvalues -- -0.27124 -0.25844 -0.25844 -0.22829 -0.22829 Alpha occ. eigenvalues -- -0.22084 -0.21016 -0.17987 -0.17987 -0.15101 Alpha occ. eigenvalues -- -0.15101 -0.13457 -0.10163 Alpha virt. eigenvalues -- 0.33860 0.33860 0.41008 0.45874 0.49969 Alpha virt. eigenvalues -- 0.51024 0.51024 0.63441 0.69099 0.69099 Alpha virt. eigenvalues -- 0.70992 0.77489 0.77489 0.78609 1.14211 Alpha virt. eigenvalues -- 1.21666 1.21666 1.22492 1.22492 1.29153 Alpha virt. eigenvalues -- 1.29153 1.32349 1.39413 1.48569 1.48569 Alpha virt. eigenvalues -- 1.49300 1.51498 1.51498 1.54390 1.55852 Alpha virt. eigenvalues -- 1.56089 1.56089 1.59457 1.59457 1.62433 Alpha virt. eigenvalues -- 1.65828 1.65828 1.79776 1.79776 1.84118 Alpha virt. eigenvalues -- 1.88727 1.88727 1.96166 1.96166 1.97347 Alpha virt. eigenvalues -- 2.01451 2.04617 2.04617 2.07336 2.07879 Alpha virt. eigenvalues -- 2.13138 2.13138 2.17496 2.17496 2.18874 Alpha virt. eigenvalues -- 2.18874 2.20691 2.21711 2.26061 2.26610 Alpha virt. eigenvalues -- 2.26610 2.41565 2.44742 2.44742 2.48416 Alpha virt. eigenvalues -- 2.52182 2.52182 2.76449 2.83751 2.83751 Alpha virt. eigenvalues -- 2.95516 3.01361 3.01361 3.18214 3.18214 Alpha virt. eigenvalues -- 3.18777 3.29480 3.29755 3.29755 3.86805 Alpha virt. eigenvalues -- 4.34626 4.34626 4.64003 4.92740 4.92740 Alpha virt. eigenvalues -- 5.16294 5.58050 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -24.53074 -24.53074 -24.53074 -24.43893 -24.43893 1 1 B 1S 0.00006 0.00000 0.00000 0.00001 -0.00000 2 2S 0.00063 0.00000 0.00000 0.00077 -0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY -0.00000 0.00001 0.00000 -0.00000 -0.00080 5 2PZ 0.00005 0.00000 0.00000 -0.00045 0.00000 6 3S -0.00248 -0.00000 0.00000 -0.00273 0.00000 7 3PX 0.00000 0.00000 0.00061 0.00000 0.00000 8 3PY 0.00000 -0.00061 0.00000 0.00000 0.00117 9 3PZ -0.00106 -0.00000 0.00000 0.00039 -0.00000 10 4XX -0.00006 0.00002 0.00000 0.00051 -0.00033 11 4YY -0.00006 -0.00002 0.00000 0.00051 0.00033 12 4ZZ -0.00020 -0.00000 0.00000 0.00009 -0.00000 13 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00005 0.00000 0.00000 15 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00029 16 2 C 1S -0.00005 -0.00000 0.00000 0.00002 -0.00000 17 2S 0.00008 0.00000 0.00000 0.00009 -0.00000 18 2PX 0.00000 0.00000 -0.00072 0.00000 0.00000 19 2PY -0.00000 0.00072 0.00000 0.00000 0.00002 20 2PZ 0.00059 0.00000 0.00000 -0.00008 0.00000 21 3S 0.00092 0.00000 0.00000 0.00011 -0.00000 22 3PX 0.00000 0.00000 0.00016 0.00000 0.00000 23 3PY 0.00000 -0.00016 0.00000 -0.00000 0.00000 24 3PZ -0.00105 -0.00000 0.00000 -0.00009 0.00000 25 4XX 0.00041 -0.00023 0.00000 0.00002 0.00002 26 4YY 0.00041 0.00023 0.00000 0.00002 -0.00002 27 4ZZ 0.00019 0.00000 0.00000 0.00004 -0.00000 28 4XY 0.00000 0.00000 0.00027 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00026 0.00000 0.00000 30 4YZ -0.00000 0.00026 0.00000 -0.00000 -0.00003 31 3 F 1S -0.00005 -0.00002 -0.00004 0.57324 -0.40535 32 2S -0.00026 -0.00013 -0.00023 0.01108 -0.00782 33 2PX -0.00001 -0.00002 -0.00000 0.00024 -0.00013 34 2PY 0.00001 -0.00001 0.00002 -0.00014 0.00010 35 2PZ -0.00003 -0.00000 -0.00001 0.00011 -0.00007 36 3S 0.00093 0.00046 0.00080 0.00983 -0.00675 37 3PX 0.00011 0.00008 0.00001 -0.00017 0.00004 38 3PY -0.00006 0.00009 -0.00008 0.00010 -0.00014 39 3PZ 0.00018 0.00004 0.00006 -0.00009 0.00002 40 4XX -0.00016 -0.00008 -0.00018 -0.00510 0.00357 41 4YY -0.00015 -0.00011 -0.00015 -0.00494 0.00338 42 4ZZ -0.00017 -0.00008 -0.00015 -0.00483 0.00344 43 4XY 0.00001 0.00002 0.00001 0.00016 -0.00004 44 4XZ 0.00001 0.00001 0.00000 -0.00011 0.00003 45 4YZ -0.00001 0.00001 -0.00001 0.00006 -0.00007 46 4 F 1S -0.00005 0.00005 0.00000 0.57324 0.81071 47 2S -0.00026 0.00026 0.00000 0.01108 0.01564 48 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 49 2PY -0.00001 0.00001 0.00000 0.00028 0.00033 50 2PZ -0.00003 0.00001 0.00000 0.00011 0.00013 51 3S 0.00093 -0.00093 0.00000 0.00983 0.01349 52 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000 53 3PY 0.00013 -0.00005 0.00000 -0.00020 -0.00020 54 3PZ 0.00018 -0.00007 0.00000 -0.00009 -0.00003 55 4XX -0.00014 0.00017 0.00000 -0.00486 -0.00679 56 4YY -0.00017 0.00021 0.00000 -0.00518 -0.00709 57 4ZZ -0.00017 0.00017 0.00000 -0.00483 -0.00688 58 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YZ 0.00001 -0.00001 0.00000 -0.00012 -0.00013 61 5 F 1S -0.00005 -0.00002 0.00004 0.57324 -0.40535 62 2S -0.00026 -0.00013 0.00023 0.01108 -0.00782 63 2PX 0.00001 0.00002 -0.00000 -0.00024 0.00013 64 2PY 0.00001 -0.00001 -0.00002 -0.00014 0.00010 65 2PZ -0.00003 -0.00000 0.00001 0.00011 -0.00007 66 3S 0.00093 0.00046 -0.00080 0.00983 -0.00675 67 3PX -0.00011 -0.00008 0.00001 0.00017 -0.00004 68 3PY -0.00006 0.00009 0.00008 0.00010 -0.00014 69 3PZ 0.00018 0.00004 -0.00006 -0.00009 0.00002 70 4XX -0.00016 -0.00008 0.00018 -0.00510 0.00357 71 4YY -0.00015 -0.00011 0.00015 -0.00494 0.00338 72 4ZZ -0.00017 -0.00008 0.00015 -0.00483 0.00344 73 4XY -0.00001 -0.00002 0.00001 -0.00016 0.00004 74 4XZ -0.00001 -0.00001 0.00000 0.00011 -0.00003 75 4YZ -0.00001 0.00001 0.00001 0.00006 -0.00007 76 6 F 1S 0.57330 0.81077 0.00000 0.00000 0.00003 77 2S 0.01144 0.01602 0.00000 -0.00007 0.00017 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY -0.00038 -0.00052 0.00000 0.00000 -0.00001 80 2PZ -0.00012 -0.00017 0.00000 0.00001 -0.00003 81 3S 0.00857 0.01229 0.00000 0.00020 -0.00054 82 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 83 3PY 0.00042 0.00026 0.00000 -0.00001 0.00002 84 3PZ 0.00012 0.00008 0.00000 -0.00006 0.00013 85 4XX -0.00466 -0.00654 0.00000 -0.00004 0.00014 86 4YY -0.00497 -0.00681 0.00000 -0.00005 0.00014 87 4ZZ -0.00462 -0.00661 0.00000 -0.00001 0.00010 88 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YZ -0.00014 -0.00015 0.00000 0.00000 -0.00000 91 7 F 1S 0.57330 -0.40538 0.70215 0.00000 -0.00002 92 2S 0.01144 -0.00801 0.01388 -0.00007 -0.00009 93 2PX 0.00033 -0.00023 0.00038 -0.00000 -0.00000 94 2PY 0.00019 -0.00012 0.00023 -0.00000 -0.00000 95 2PZ -0.00012 0.00008 -0.00014 0.00001 0.00002 96 3S 0.00857 -0.00615 0.01065 0.00020 0.00027 97 3PX -0.00037 0.00017 -0.00016 0.00001 0.00001 98 3PY -0.00021 -0.00003 -0.00017 0.00000 -0.00001 99 3PZ 0.00012 -0.00004 0.00007 -0.00006 -0.00006 100 4XX -0.00490 0.00345 -0.00579 -0.00005 -0.00007 101 4YY -0.00474 0.00322 -0.00577 -0.00004 -0.00007 102 4ZZ -0.00462 0.00330 -0.00572 -0.00001 -0.00005 103 4XY -0.00015 0.00001 -0.00015 -0.00001 -0.00000 104 4XZ 0.00012 -0.00006 0.00012 -0.00000 -0.00001 105 4YZ 0.00007 -0.00006 0.00006 -0.00000 0.00001 106 8 F 1S 0.57330 -0.40538 -0.70215 0.00000 -0.00002 107 2S 0.01144 -0.00801 -0.01388 -0.00007 -0.00009 108 2PX -0.00033 0.00023 0.00038 0.00000 0.00000 109 2PY 0.00019 -0.00012 -0.00023 -0.00000 -0.00000 110 2PZ -0.00012 0.00008 0.00014 0.00001 0.00002 111 3S 0.00857 -0.00615 -0.01065 0.00020 0.00027 112 3PX 0.00037 -0.00017 -0.00016 -0.00001 -0.00001 113 3PY -0.00021 -0.00003 0.00017 0.00000 -0.00001 114 3PZ 0.00012 -0.00004 -0.00007 -0.00006 -0.00006 115 4XX -0.00490 0.00345 0.00579 -0.00005 -0.00007 116 4YY -0.00474 0.00322 0.00577 -0.00004 -0.00007 117 4ZZ -0.00462 0.00330 0.00572 -0.00001 -0.00005 118 4XY 0.00015 -0.00001 -0.00015 0.00001 0.00000 119 4XZ -0.00012 0.00006 0.00012 0.00000 0.00001 120 4YZ 0.00007 -0.00006 -0.00006 -0.00000 0.00001 6 7 8 9 10 (E)--O (A1)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -24.43893 -10.19163 -6.61290 -1.10778 -1.02161 1 1 B 1S 0.00000 -0.00010 0.99310 -0.00852 0.00000 2 2S 0.00000 -0.00081 0.05215 0.00519 0.00000 3 2PX -0.00080 0.00000 0.00000 0.00000 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24 3PZ 0.21563 25 4XX 0.00515 26 4YY 0.00515 27 4ZZ 0.00049 28 4XY 0.03366 29 4XZ 0.02426 30 4YZ 0.02426 31 3 F 1S 1.99298 32 2S 0.93832 33 2PX 1.07278 34 2PY 1.12713 35 2PZ 1.13071 36 3S 0.93990 37 3PX 0.67158 38 3PY 0.71736 39 3PZ 0.72937 40 4XX 0.02274 41 4YY 0.01415 42 4ZZ 0.01283 43 4XY 0.00235 44 4XZ 0.00199 45 4YZ 0.00091 46 4 F 1S 1.99298 47 2S 0.93832 48 2PX 1.15430 49 2PY 1.04560 50 2PZ 1.13071 51 3S 0.93990 52 3PX 0.74025 53 3PY 0.64869 54 3PZ 0.72937 55 4XX 0.01020 56 4YY 0.02738 57 4ZZ 0.01283 58 4XY 0.00166 59 4XZ 0.00037 60 4YZ 0.00253 61 5 F 1S 1.99298 62 2S 0.93832 63 2PX 1.07278 64 2PY 1.12713 65 2PZ 1.13071 66 3S 0.93990 67 3PX 0.67158 68 3PY 0.71736 69 3PZ 0.72937 70 4XX 0.02274 71 4YY 0.01415 72 4ZZ 0.01283 73 4XY 0.00235 74 4XZ 0.00199 75 4YZ 0.00091 76 6 F 1S 1.99323 77 2S 0.94166 78 2PX 1.18090 79 2PY 0.98511 80 2PZ 1.15783 81 3S 0.97767 82 3PX 0.73054 83 3PY 0.58560 84 3PZ 0.71294 85 4XX 0.00615 86 4YY 0.02770 87 4ZZ 0.00868 88 4XY 0.00285 89 4XZ 0.00054 90 4YZ 0.00504 91 7 F 1S 1.99323 92 2S 0.94166 93 2PX 1.03405 94 2PY 1.13195 95 2PZ 1.15783 96 3S 0.97767 97 3PX 0.62184 98 3PY 0.69431 99 3PZ 0.71294 100 4XX 0.02150 101 4YY 0.01073 102 4ZZ 0.00868 103 4XY 0.00447 104 4XZ 0.00392 105 4YZ 0.00167 106 8 F 1S 1.99323 107 2S 0.94166 108 2PX 1.03405 109 2PY 1.13195 110 2PZ 1.15783 111 3S 0.97767 112 3PX 0.62184 113 3PY 0.69431 114 3PZ 0.71294 115 4XX 0.02150 116 4YY 0.01073 117 4ZZ 0.00868 118 4XY 0.00447 119 4XZ 0.00392 120 4YZ 0.00167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.316563 0.141023 0.345492 0.345492 0.345492 0.006190 2 C 0.141023 4.766377 -0.027246 -0.027246 -0.027246 0.195701 3 F 0.345492 -0.027246 9.109658 -0.025975 -0.025975 -0.000499 4 F 0.345492 -0.027246 -0.025975 9.109658 -0.025975 0.000136 5 F 0.345492 -0.027246 -0.025975 -0.025975 9.109658 -0.000499 6 F 0.006190 0.195701 -0.000499 0.000136 -0.000499 9.185992 7 F 0.006190 0.195701 -0.000499 -0.000499 0.000136 -0.035290 8 F 0.006190 0.195701 0.000136 -0.000499 -0.000499 -0.035290 7 8 1 B 0.006190 0.006190 2 C 0.195701 0.195701 3 F -0.000499 0.000136 4 F -0.000499 -0.000499 5 F 0.000136 -0.000499 6 F -0.035290 -0.035290 7 F 9.185992 -0.035290 8 F -0.035290 9.185992 Mulliken charges: 1 1 B 0.487366 2 C 0.587235 3 F -0.375093 4 F -0.375093 5 F -0.375093 6 F -0.316440 7 F -0.316440 8 F -0.316440 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.487366 2 C 0.587235 3 F -0.375093 4 F -0.375093 5 F -0.375093 6 F -0.316440 7 F -0.316440 8 F -0.316440 Electronic spatial extent (au): = 791.4364 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.9092 Tot= 2.9092 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0830 YY= -46.0830 ZZ= -50.8525 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5898 YY= 1.5898 ZZ= -3.1797 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5174 ZZZ= 9.2459 XYY= 0.0000 XXY= -1.5174 XXZ= 4.4375 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.4375 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.8011 YYYY= -178.8011 ZZZZ= -394.4364 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -5.3795 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.6004 XXZZ= -102.6219 YYZZ= -102.6219 XXYZ= 5.3795 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.234741525202D+02 E-N=-2.438301944343D+03 KE= 6.579892392390D+02 Symmetry A' KE= 4.434746544745D+02 Symmetry A" KE= 2.145145847645D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.530741 37.081226 2 (E)--O -24.530739 37.082202 3 (E)--O -24.530739 37.082202 4 (A1)--O -24.438934 37.079084 5 (E)--O -24.438929 37.080505 6 (E)--O -24.438929 37.080505 7 (A1)--O -10.191625 15.897174 8 (A1)--O -6.612903 10.806407 9 (A1)--O -1.107775 3.298365 10 (E)--O -1.021605 3.845709 11 (E)--O -1.021605 3.845709 12 (A1)--O -0.959207 3.546449 13 (E)--O -0.918106 3.857564 14 (E)--O -0.918106 3.857564 15 (A1)--O -0.503510 2.956300 16 (A1)--O -0.387332 2.148791 17 (E)--O -0.386176 2.826815 18 (E)--O -0.386176 2.826815 19 (A1)--O -0.309493 2.826020 20 (E)--O -0.271245 2.997535 21 (E)--O -0.271245 2.997535 22 (E)--O -0.258442 2.945026 23 (E)--O -0.258442 2.945026 24 (E)--O -0.228289 3.353262 25 (E)--O -0.228289 3.353262 26 (A1)--O -0.220837 2.821171 27 (A2)--O -0.210161 3.514392 28 (E)--O -0.179867 3.069681 29 (E)--O -0.179867 3.069681 30 (E)--O -0.151008 3.285907 31 (E)--O -0.151008 3.285907 32 (A2)--O -0.134568 3.398695 33 (A1)--O -0.101633 2.932135 34 (E)--V 0.338603 2.786887 35 (E)--V 0.338603 2.786887 36 (A1)--V 0.410078 3.707447 37 (A1)--V 0.458737 2.471970 38 (A1)--V 0.499695 2.399626 39 (E)--V 0.510236 2.527688 40 (E)--V 0.510236 2.527688 41 (A1)--V 0.634407 2.312032 42 (E)--V 0.690992 2.403912 43 (E)--V 0.690992 2.403912 44 (A1)--V 0.709916 2.848434 45 (E)--V 0.774889 2.422801 46 (E)--V 0.774889 2.422801 47 (A1)--V 0.786086 2.522851 48 (A1)--V 1.142110 2.558108 49 (E)--V 1.216659 3.319442 50 (E)--V 1.216659 3.319442 51 (E)--V 1.224925 3.844287 52 (E)--V 1.224925 3.844287 53 (E)--V 1.291533 3.745134 54 (E)--V 1.291533 3.745134 55 (A1)--V 1.323488 3.619788 56 (A1)--V 1.394126 3.447727 57 (E)--V 1.485694 4.288752 58 (E)--V 1.485694 4.288752 59 (A2)--V 1.492995 4.469415 60 (E)--V 1.514978 3.546721 61 (E)--V 1.514978 3.546721 62 (A1)--V 1.543900 3.750114 63 (A2)--V 1.558516 4.566967 64 (E)--V 1.560894 3.439157 65 (E)--V 1.560894 3.439157 66 (E)--V 1.594568 2.993879 67 (E)--V 1.594568 2.993879 68 (A1)--V 1.624329 3.475061 69 (E)--V 1.658282 3.542984 70 (E)--V 1.658282 3.542984 71 (E)--V 1.797764 3.222025 72 (E)--V 1.797764 3.222025 73 (A1)--V 1.841179 3.760177 74 (E)--V 1.887271 3.706105 75 (E)--V 1.887271 3.706105 76 (E)--V 1.961658 3.124146 77 (E)--V 1.961658 3.124146 78 (A1)--V 1.973465 3.375710 79 (A2)--V 2.014506 2.855374 80 (E)--V 2.046169 2.902734 81 (E)--V 2.046169 2.902734 82 (A2)--V 2.073359 2.836324 83 (A1)--V 2.078795 3.390452 84 (E)--V 2.131385 3.412729 85 (E)--V 2.131385 3.412729 86 (E)--V 2.174964 3.298389 87 (E)--V 2.174964 3.298389 88 (E)--V 2.188737 3.565843 89 (E)--V 2.188737 3.565843 90 (A1)--V 2.206914 3.571449 91 (A2)--V 2.217112 3.202435 92 (A2)--V 2.260607 3.454604 93 (E)--V 2.266097 4.003852 94 (E)--V 2.266097 4.003852 95 (A1)--V 2.415645 3.748268 96 (E)--V 2.447423 3.879025 97 (E)--V 2.447423 3.879025 98 (A1)--V 2.484161 3.926774 99 (E)--V 2.521824 4.033403 100 (E)--V 2.521824 4.033403 101 (A1)--V 2.764490 4.064224 102 (E)--V 2.837506 4.243405 103 (E)--V 2.837506 4.243405 104 (A1)--V 2.955156 4.778049 105 (E)--V 3.013608 4.171372 106 (E)--V 3.013608 4.171372 107 (E)--V 3.182138 5.236991 108 (E)--V 3.182138 5.236991 109 (A1)--V 3.187772 5.846053 110 (A1)--V 3.294802 5.886381 111 (E)--V 3.297552 5.796202 112 (E)--V 3.297552 5.796202 113 (A1)--V 3.868045 7.886009 114 (E)--V 4.346264 11.638495 115 (E)--V 4.346264 11.638495 116 (A1)--V 4.640030 10.239661 117 (E)--V 4.927402 12.759246 118 (E)--V 4.927402 12.759246 119 (A1)--V 5.162938 13.466219 120 (A1)--V 5.580503 14.618837 Total kinetic energy from orbitals= 6.579892392390D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CF3BF3_B3LYP_631Gdp_fopt Storage needed: 43764 in NPA, 58039 in NBO (3892313712 available) GSVD: LWork= 6720 too small for GESVD, short by 8100 words or 8100 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99931 -6.56059 2 B 1 S Val( 2S) 0.52540 0.27760 3 B 1 S Ryd( 3S) 0.00314 1.37541 4 B 1 S Ryd( 4S) 0.00052 2.90050 5 B 1 px Val( 2p) 0.36055 0.33020 6 B 1 px Ryd( 3p) 0.01664 0.72332 7 B 1 py Val( 2p) 0.36055 0.33020 8 B 1 py Ryd( 3p) 0.01664 0.72332 9 B 1 pz Val( 2p) 0.56313 0.30147 10 B 1 pz Ryd( 3p) 0.01473 0.71428 11 B 1 dxy Ryd( 3d) 0.00211 2.10532 12 B 1 dxz Ryd( 3d) 0.00127 2.08619 13 B 1 dyz Ryd( 3d) 0.00127 2.08619 14 B 1 dx2y2 Ryd( 3d) 0.00211 2.10532 15 B 1 dz2 Ryd( 3d) 0.00236 2.19626 16 C 2 S Cor( 1S) 1.99911 -10.11353 17 C 2 S Val( 2S) 0.98624 -0.11393 18 C 2 S Ryd( 3S) 0.00972 1.45327 19 C 2 S Ryd( 4S) 0.00074 4.40392 20 C 2 px Val( 2p) 0.53727 0.11872 21 C 2 px Ryd( 3p) 0.01509 0.88440 22 C 2 py Val( 2p) 0.53727 0.11872 23 C 2 py Ryd( 3p) 0.01509 0.88440 24 C 2 pz Val( 2p) 1.08305 0.03361 25 C 2 pz Ryd( 3p) 0.01118 0.94272 26 C 2 dxy Ryd( 3d) 0.00365 2.48793 27 C 2 dxz Ryd( 3d) 0.00309 2.46233 28 C 2 dyz Ryd( 3d) 0.00309 2.46233 29 C 2 dx2y2 Ryd( 3d) 0.00365 2.48793 30 C 2 dz2 Ryd( 3d) 0.00233 2.48004 31 F 3 S Cor( 1S) 1.99996 -24.17028 32 F 3 S Val( 2S) 1.86469 -1.04930 33 F 3 S Ryd( 3S) 0.00077 2.26241 34 F 3 S Ryd( 4S) 0.00011 4.38988 35 F 3 px Val( 2p) 1.86434 -0.17874 36 F 3 px Ryd( 3p) 0.00013 1.90938 37 F 3 py Val( 2p) 1.91493 -0.16109 38 F 3 py Ryd( 3p) 0.00010 1.76170 39 F 3 pz Val( 2p) 1.92395 -0.15792 40 F 3 pz Ryd( 3p) 0.00013 1.84903 41 F 3 dxy Ryd( 3d) 0.00120 2.42020 42 F 3 dxz Ryd( 3d) 0.00101 2.32116 43 F 3 dyz Ryd( 3d) 0.00048 2.18395 44 F 3 dx2y2 Ryd( 3d) 0.00097 2.30753 45 F 3 dz2 Ryd( 3d) 0.00059 2.26654 46 F 4 S Cor( 1S) 1.99996 -24.17028 47 F 4 S Val( 2S) 1.86469 -1.04930 48 F 4 S Ryd( 3S) 0.00077 2.26241 49 F 4 S Ryd( 4S) 0.00011 4.38988 50 F 4 px Val( 2p) 1.94022 -0.15226 51 F 4 px Ryd( 3p) 0.00009 1.68786 52 F 4 py Val( 2p) 1.83904 -0.18757 53 F 4 py Ryd( 3p) 0.00014 1.98322 54 F 4 pz Val( 2p) 1.92395 -0.15792 55 F 4 pz Ryd( 3p) 0.00013 1.84903 56 F 4 dxy Ryd( 3d) 0.00086 2.25120 57 F 4 dxz Ryd( 3d) 0.00022 2.11534 58 F 4 dyz Ryd( 3d) 0.00127 2.38977 59 F 4 dx2y2 Ryd( 3d) 0.00131 2.47653 60 F 4 dz2 Ryd( 3d) 0.00059 2.26654 61 F 5 S Cor( 1S) 1.99996 -24.17028 62 F 5 S Val( 2S) 1.86469 -1.04930 63 F 5 S Ryd( 3S) 0.00077 2.26241 64 F 5 S Ryd( 4S) 0.00011 4.38988 65 F 5 px Val( 2p) 1.86434 -0.17874 66 F 5 px Ryd( 3p) 0.00013 1.90938 67 F 5 py Val( 2p) 1.91493 -0.16109 68 F 5 py Ryd( 3p) 0.00010 1.76170 69 F 5 pz Val( 2p) 1.92395 -0.15792 70 F 5 pz Ryd( 3p) 0.00013 1.84903 71 F 5 dxy Ryd( 3d) 0.00120 2.42020 72 F 5 dxz Ryd( 3d) 0.00101 2.32116 73 F 5 dyz Ryd( 3d) 0.00048 2.18395 74 F 5 dx2y2 Ryd( 3d) 0.00097 2.30753 75 F 5 dz2 Ryd( 3d) 0.00059 2.26654 76 F 6 S Cor( 1S) 1.99994 -24.27055 77 F 6 S Val( 2S) 1.84484 -1.10442 78 F 6 S Ryd( 3S) 0.00081 2.42075 79 F 6 S Ryd( 4S) 0.00013 3.50633 80 F 6 px Val( 2p) 1.93558 -0.23468 81 F 6 px Ryd( 3p) 0.00024 1.52154 82 F 6 py Val( 2p) 1.69934 -0.25654 83 F 6 py Ryd( 3p) 0.00018 1.81861 84 F 6 pz Val( 2p) 1.91363 -0.23868 85 F 6 pz Ryd( 3p) 0.00107 1.59569 86 F 6 dxy Ryd( 3d) 0.00120 2.20542 87 F 6 dxz Ryd( 3d) 0.00017 2.12390 88 F 6 dyz Ryd( 3d) 0.00112 2.51313 89 F 6 dx2y2 Ryd( 3d) 0.00097 2.65712 90 F 6 dz2 Ryd( 3d) 0.00067 2.19212 91 F 7 S Cor( 1S) 1.99994 -24.27055 92 F 7 S Val( 2S) 1.84484 -1.10442 93 F 7 S Ryd( 3S) 0.00081 2.42075 94 F 7 S Ryd( 4S) 0.00013 3.50633 95 F 7 px Val( 2p) 1.75840 -0.25108 96 F 7 px Ryd( 3p) 0.00019 1.74435 97 F 7 py Val( 2p) 1.87652 -0.24015 98 F 7 py Ryd( 3p) 0.00022 1.59581 99 F 7 pz Val( 2p) 1.91363 -0.23868 100 F 7 pz Ryd( 3p) 0.00107 1.59569 101 F 7 dxy Ryd( 3d) 0.00103 2.54420 102 F 7 dxz Ryd( 3d) 0.00088 2.41582 103 F 7 dyz Ryd( 3d) 0.00040 2.22120 104 F 7 dx2y2 Ryd( 3d) 0.00114 2.31834 105 F 7 dz2 Ryd( 3d) 0.00067 2.19212 106 F 8 S Cor( 1S) 1.99994 -24.27055 107 F 8 S Val( 2S) 1.84484 -1.10442 108 F 8 S Ryd( 3S) 0.00081 2.42075 109 F 8 S Ryd( 4S) 0.00013 3.50633 110 F 8 px Val( 2p) 1.75840 -0.25108 111 F 8 px Ryd( 3p) 0.00019 1.74435 112 F 8 py Val( 2p) 1.87652 -0.24015 113 F 8 py Ryd( 3p) 0.00022 1.59581 114 F 8 pz Val( 2p) 1.91363 -0.23868 115 F 8 pz Ryd( 3p) 0.00107 1.59569 116 F 8 dxy Ryd( 3d) 0.00103 2.54420 117 F 8 dxz Ryd( 3d) 0.00088 2.41582 118 F 8 dyz Ryd( 3d) 0.00040 2.22120 119 F 8 dx2y2 Ryd( 3d) 0.00114 2.31834 120 F 8 dz2 Ryd( 3d) 0.00067 2.19212 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.13027 1.99931 1.80962 0.06079 3.86973 C 2 0.78944 1.99911 3.14383 0.06763 5.21056 F 3 -0.57335 1.99996 7.56791 0.00549 9.57335 F 4 -0.57335 1.99996 7.56791 0.00549 9.57335 F 5 -0.57335 1.99996 7.56791 0.00549 9.57335 F 6 -0.39988 1.99994 7.39339 0.00655 9.39988 F 7 -0.39988 1.99994 7.39339 0.00655 9.39988 F 8 -0.39988 1.99994 7.39339 0.00655 9.39988 ======================================================================= * Total * -1.00000 15.99811 49.83735 0.16454 66.00000 Natural Population -------------------------------------------------------- Core 15.99811 ( 99.9882% of 16) Valence 49.83735 ( 99.6747% of 50) Natural Minimal Basis 65.83546 ( 99.7507% of 66) Natural Rydberg Basis 0.16454 ( 0.2493% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.53)2p( 1.28)3p( 0.05)3d( 0.01) C 2 [core]2S( 0.99)2p( 2.16)3S( 0.01)3p( 0.04)3d( 0.02) F 3 [core]2S( 1.86)2p( 5.70) F 4 [core]2S( 1.86)2p( 5.70) F 5 [core]2S( 1.86)2p( 5.70) F 6 [core]2S( 1.84)2p( 5.55) F 7 [core]2S( 1.84)2p( 5.55) F 8 [core]2S( 1.84)2p( 5.55) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 65.22634 0.77366 8 7 0 18 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99813 ( 99.988% of 16) Valence Lewis 49.22822 ( 98.456% of 50) ================== ============================ Total Lewis 65.22634 ( 98.828% of 66) ----------------------------------------------------- Valence non-Lewis 0.63481 ( 0.962% of 66) Rydberg non-Lewis 0.13885 ( 0.210% of 66) ================== ============================ Total non-Lewis 0.77366 ( 1.172% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99186) BD ( 1) B 1 - C 2 ( 30.04%) 0.5481* B 1 s( 28.75%)p 2.47( 71.04%)d 0.01( 0.21%) 0.0001 0.5360 0.0052 0.0143 -0.0000 -0.0000 0.0000 0.0000 0.8406 0.0621 -0.0000 0.0000 -0.0000 0.0000 0.0453 ( 69.96%) 0.8364* C 2 s( 40.24%)p 1.48( 59.74%)d 0.00( 0.02%) 0.0000 0.6330 0.0409 0.0047 -0.0000 -0.0000 0.0000 0.0000 -0.7724 0.0285 0.0000 -0.0000 0.0000 -0.0000 0.0137 2. (1.99383) BD ( 1) B 1 - F 3 ( 15.60%) 0.3950* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 -0.7040 -0.0459 0.4065 0.0265 -0.3077 -0.0247 -0.0409 0.0243 -0.0140 0.0236 -0.0201 ( 84.40%) 0.9187* F 3 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 0.6053 -0.0045 -0.3494 0.0026 0.2918 0.0005 -0.0206 0.0171 -0.0099 0.0119 -0.0090 3. (1.99383) BD ( 1) B 1 - F 4 ( 15.60%) 0.3950* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 -0.0000 -0.0000 -0.8129 -0.0530 -0.3077 -0.0247 -0.0000 0.0000 0.0280 -0.0472 -0.0201 ( 84.40%) 0.9187* F 4 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 0.0000 0.0000 0.6989 -0.0052 0.2918 0.0005 0.0000 0.0000 0.0198 -0.0238 -0.0090 4. (1.99383) BD ( 1) B 1 - F 5 ( 15.60%) 0.3950* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 0.7040 0.0459 0.4065 0.0265 -0.3077 -0.0247 0.0409 -0.0243 -0.0140 0.0236 -0.0201 ( 84.40%) 0.9187* F 5 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 -0.6053 0.0045 -0.3494 0.0026 0.2918 0.0005 0.0206 -0.0171 -0.0099 0.0119 -0.0090 5. (1.99469) BD ( 1) C 2 - F 6 ( 25.23%) 0.5023* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) 0.0002 -0.4454 0.0439 0.0080 0.0000 0.0000 -0.8117 -0.0565 -0.3634 -0.0282 -0.0000 0.0000 -0.0470 0.0487 0.0118 ( 74.77%) 0.8647* F 6 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) -0.0000 -0.5525 0.0047 0.0024 0.0000 0.0000 0.7740 -0.0032 0.3079 0.0000 0.0000 0.0000 -0.0150 0.0216 0.0103 6. (1.99469) BD ( 1) C 2 - F 7 ( 25.23%) 0.5023* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) -0.0002 0.4454 -0.0439 -0.0080 -0.7030 -0.0489 -0.4059 -0.0282 0.3634 0.0282 0.0422 -0.0407 -0.0235 0.0243 -0.0118 ( 74.77%) 0.8647* F 7 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) 0.0000 0.5525 -0.0047 -0.0024 0.6703 -0.0027 0.3870 -0.0016 -0.3079 -0.0000 0.0187 -0.0130 -0.0075 0.0108 -0.0103 7. (1.99469) BD ( 1) C 2 - F 8 ( 25.23%) 0.5023* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) -0.0002 0.4454 -0.0439 -0.0080 0.7030 0.0489 -0.4059 -0.0282 0.3634 0.0282 -0.0422 0.0407 -0.0235 0.0243 -0.0118 ( 74.77%) 0.8647* F 8 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) 0.0000 0.5525 -0.0047 -0.0024 -0.6703 0.0027 0.3870 -0.0016 -0.3079 -0.0000 -0.0187 0.0130 -0.0075 0.0108 -0.0103 8. (1.99933) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 9. (1.99911) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 11. (1.99996) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 13. (1.99994) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 15. (1.99994) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99022) LP ( 1) F 3 s( 57.18%)p 0.75( 42.81%)d 0.00( 0.02%) -0.0001 0.7561 -0.0044 0.0033 -0.5432 0.0004 0.3136 -0.0002 -0.1861 -0.0002 0.0082 -0.0057 0.0033 -0.0047 0.0043 17. (1.94492) LP ( 2) F 3 s( 0.28%)p99.99( 99.67%)d 0.18( 0.05%) -0.0000 0.0530 -0.0025 0.0010 0.2963 0.0005 -0.1711 -0.0003 -0.9379 -0.0016 -0.0075 -0.0137 0.0079 0.0043 -0.0134 18. (1.94121) LP ( 3) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 0.0000 0.4999 0.0007 0.8658 0.0011 0.0000 -0.0000 0.0101 0.0050 0.0086 0.0175 -0.0000 19. (1.99022) LP ( 1) F 4 s( 57.18%)p 0.75( 42.81%)d 0.00( 0.02%) -0.0001 0.7561 -0.0044 0.0033 0.0000 0.0000 -0.6272 0.0005 -0.1861 -0.0002 0.0000 0.0000 -0.0066 0.0094 0.0043 20. (1.94492) LP ( 2) F 4 s( 0.28%)p99.99( 99.67%)d 0.18( 0.05%) -0.0000 0.0530 -0.0025 0.0010 -0.0000 -0.0000 0.3422 0.0005 -0.9379 -0.0016 -0.0000 -0.0000 -0.0159 -0.0087 -0.0134 21. (1.94121) LP ( 3) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0013 0.0000 0.0000 0.0000 0.0000 0.0202 0.0100 0.0000 0.0000 0.0000 22. (1.99022) LP ( 1) F 5 s( 57.18%)p 0.75( 42.81%)d 0.00( 0.02%) -0.0001 0.7561 -0.0044 0.0033 0.5432 -0.0004 0.3136 -0.0002 -0.1861 -0.0002 -0.0082 0.0057 0.0033 -0.0047 0.0043 23. (1.94492) LP ( 2) F 5 s( 0.28%)p99.99( 99.67%)d 0.18( 0.05%) -0.0000 0.0530 -0.0025 0.0010 -0.2963 -0.0005 -0.1711 -0.0003 -0.9379 -0.0016 0.0075 0.0137 0.0079 0.0043 -0.0134 24. (1.94121) LP ( 3) F 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 0.0000 -0.0000 -0.4999 -0.0007 0.8658 0.0011 0.0000 0.0000 -0.0101 -0.0050 0.0086 0.0175 0.0000 25. (1.98957) LP ( 1) F 6 s( 69.34%)p 0.44( 30.66%)d 0.00( 0.00%) -0.0002 0.8327 0.0010 0.0014 0.0000 0.0000 0.4973 -0.0020 0.2435 -0.0001 0.0000 0.0000 -0.0027 0.0038 0.0015 26. (1.95424) LP ( 2) F 6 s( 0.13%)p99.99( 99.82%)d 0.43( 0.05%) -0.0000 0.0354 0.0001 -0.0040 -0.0000 -0.0000 0.3909 0.0007 -0.9194 -0.0019 -0.0000 -0.0000 0.0179 0.0087 0.0121 27. (1.93676) LP ( 3) F 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.0084 0.0000 0.0000 0.0000 28. (1.98957) LP ( 1) F 7 s( 69.34%)p 0.44( 30.66%)d 0.00( 0.00%) -0.0002 0.8327 0.0010 0.0014 -0.4307 0.0017 -0.2486 0.0010 0.2435 -0.0001 -0.0033 0.0024 0.0014 -0.0019 0.0015 29. (1.95424) LP ( 2) F 7 s( 0.13%)p99.99( 99.82%)d 0.43( 0.05%) -0.0000 0.0354 0.0001 -0.0040 -0.3386 -0.0006 -0.1955 -0.0004 -0.9194 -0.0019 -0.0075 -0.0155 -0.0089 -0.0043 0.0121 30. (1.93676) LP ( 3) F 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 -0.0000 0.0000 -0.4998 -0.0000 0.8658 0.0001 -0.0000 -0.0000 0.0116 0.0042 -0.0073 -0.0201 -0.0000 31. (1.98957) LP ( 1) F 8 s( 69.34%)p 0.44( 30.66%)d 0.00( 0.00%) -0.0002 0.8327 0.0010 0.0014 0.4307 -0.0017 -0.2486 0.0010 0.2435 -0.0001 0.0033 -0.0024 0.0014 -0.0019 0.0015 32. (1.95424) LP ( 2) F 8 s( 0.13%)p99.99( 99.82%)d 0.43( 0.05%) -0.0000 0.0354 0.0001 -0.0040 0.3386 0.0006 -0.1955 -0.0004 -0.9194 -0.0019 0.0075 0.0155 -0.0089 -0.0043 0.0121 33. (1.93676) LP ( 3) F 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0000 0.0000 0.0000 0.4998 0.0000 0.8658 0.0001 -0.0000 -0.0000 -0.0116 -0.0042 -0.0073 -0.0201 -0.0000 34. (0.02001) RY*( 1) B 1 s( 0.00%)p 1.00( 93.52%)d 0.07( 6.48%) 0.0000 -0.0000 -0.0000 0.0000 -0.0795 0.9638 -0.0000 -0.0000 0.0000 -0.0000 0.2444 -0.0713 -0.0000 0.0000 -0.0000 35. (0.02001) RY*( 2) B 1 s( 0.00%)p 1.00( 93.52%)d 0.07( 6.48%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0795 0.9638 -0.0000 0.0000 0.0000 -0.0000 -0.0713 0.2444 0.0000 36. (0.01806) RY*( 3) B 1 s( 1.33%)p67.87( 90.04%)d 6.51( 8.63%) 0.0000 0.0037 0.1009 -0.0555 -0.0000 0.0000 0.0000 -0.0000 -0.0877 0.9448 0.0000 -0.0000 0.0000 -0.0000 0.2938 37. (0.00318) RY*( 4) B 1 s( 91.99%)p 0.00( 0.03%)d 0.09( 7.98%) -0.0000 -0.0041 0.9591 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0129 -0.0133 0.0000 -0.0000 0.0000 -0.0000 -0.2824 38. (0.00133) RY*( 5) B 1 s( 0.00%)p 1.00( 3.96%)d24.26( 96.04%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0247 -0.1974 -0.0000 -0.0000 0.0000 0.0000 0.8901 0.4099 -0.0000 0.0000 0.0000 39. (0.00133) RY*( 6) B 1 s( 0.00%)p 1.00( 3.96%)d24.26( 96.04%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0247 -0.1974 -0.0000 -0.0000 0.0000 -0.0000 0.4099 0.8901 -0.0000 40. (0.00105) RY*( 7) B 1 s( 0.00%)p 1.00( 2.97%)d32.62( 97.03%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0425 0.1672 0.0000 0.0000 0.0000 0.0000 0.9087 -0.3802 0.0000 41. (0.00105) RY*( 8) B 1 s( 0.00%)p 1.00( 2.97%)d32.62( 97.03%) -0.0000 0.0000 0.0000 0.0000 0.0425 0.1672 0.0000 -0.0000 -0.0000 -0.0000 -0.3802 0.9087 0.0000 0.0000 0.0000 42. (0.00014) RY*( 9) B 1 s( 99.62%)p 0.00( 0.26%)d 0.00( 0.12%) 0.0000 0.0060 0.0111 0.9980 0.0000 0.0000 -0.0000 -0.0000 -0.0260 0.0443 0.0000 -0.0000 0.0000 -0.0000 0.0345 43. (0.00012) RY*(10) B 1 s( 7.03%)p 1.43( 10.03%)d11.80( 82.95%) 0.0000 0.0030 0.2642 -0.0212 0.0000 0.0000 -0.0000 -0.0000 -0.0290 -0.3153 0.0000 -0.0000 0.0000 -0.0000 0.9107 44. (0.01765) RY*( 1) C 2 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0905 0.9431 0.0000 0.0000 -0.0000 0.0000 -0.2951 0.1240 -0.0000 0.0000 -0.0000 45. (0.01765) RY*( 2) C 2 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0905 0.9431 0.0000 -0.0000 0.0000 -0.0000 0.1240 -0.2951 0.0000 46. (0.01424) RY*( 3) C 2 s( 29.99%)p 2.14( 64.11%)d 0.20( 5.90%) 0.0000 0.0641 0.5425 -0.0383 -0.0000 0.0000 0.0000 -0.0000 0.0558 -0.7987 -0.0000 0.0000 -0.0000 0.0000 0.2429 47. (0.00275) RY*( 4) C 2 s( 0.00%)p 1.00( 2.67%)d36.48( 97.33%) -0.0000 -0.0000 -0.0000 0.0000 0.0001 0.1633 -0.0000 -0.0000 -0.0000 0.0000 0.7773 0.6076 0.0000 -0.0000 -0.0000 48. (0.00275) RY*( 5) C 2 s( 0.00%)p 1.00( 2.67%)d36.48( 97.33%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0001 0.1633 0.0000 -0.0000 -0.0000 0.0000 0.6076 0.7773 0.0000 49. (0.00215) RY*( 6) C 2 s( 38.00%)p 0.01( 0.20%)d 1.63( 61.81%) -0.0000 -0.0008 -0.3820 0.4838 0.0000 0.0000 -0.0000 -0.0000 -0.0056 -0.0440 0.0000 -0.0000 0.0000 -0.0000 0.7862 50. (0.00120) RY*( 7) C 2 s( 0.00%)p 1.00( 8.26%)d11.10( 91.74%) 0.0000 -0.0000 -0.0000 0.0000 -0.0588 -0.2814 0.0000 0.0000 -0.0000 -0.0000 -0.5524 0.7824 -0.0000 -0.0000 0.0000 51. (0.00120) RY*( 8) C 2 s( 0.00%)p 1.00( 8.26%)d11.10( 91.74%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0588 -0.2814 0.0000 0.0000 -0.0000 -0.0000 0.7824 -0.5524 -0.0000 52. (0.00038) RY*( 9) C 2 s( 44.05%)p 0.78( 34.31%)d 0.49( 21.65%) 0.0000 -0.0099 0.6316 -0.2037 0.0000 -0.0000 -0.0000 -0.0000 0.0538 0.5833 -0.0000 0.0000 -0.0000 0.0000 0.4653 53. (0.00016) RY*(10) C 2 s( 87.63%)p 0.02( 1.79%)d 0.12( 10.59%) 0.0000 0.0100 0.3917 0.8502 0.0000 -0.0000 -0.0000 0.0000 0.0331 0.1294 -0.0000 0.0000 -0.0000 0.0000 -0.3254 54. (0.00080) RY*( 1) F 3 s( 83.43%)p 0.18( 15.25%)d 0.02( 1.32%) -0.0000 0.0005 0.9046 0.1260 -0.0036 0.2286 0.0021 -0.1320 -0.0057 0.2877 -0.0484 0.0475 -0.0274 0.0280 0.0842 55. (0.00015) RY*( 2) F 3 s( 0.00%)p 1.00( 53.04%)d 0.89( 46.96%) 0.0000 0.0000 -0.0000 -0.0000 -0.0061 0.3641 -0.0105 0.6306 0.0000 0.0000 0.3274 -0.1010 -0.1750 0.5671 -0.0000 56. (0.00011) RY*( 3) F 3 s( 5.97%)p 9.61( 57.40%)d 6.13( 36.62%) 0.0000 0.0019 0.1747 -0.1709 -0.0002 0.3530 0.0001 -0.2038 0.0054 -0.6386 0.2517 0.0100 -0.0058 -0.1453 -0.5307 57. (0.00006) RY*( 4) F 3 s( 41.92%)p 0.20( 8.49%)d 1.18( 49.60%) 58. (0.00004) RY*( 5) F 3 s( 17.65%)p 3.29( 58.10%)d 1.37( 24.26%) 59. (0.00002) RY*( 6) F 3 s( 48.32%)p 0.73( 35.33%)d 0.34( 16.35%) 60. (0.00001) RY*( 7) F 3 s( 1.61%)p 8.77( 14.15%)d52.23( 84.24%) 61. (0.00002) RY*( 8) F 3 s( 0.77%)p 9.78( 7.50%)d99.99( 91.74%) 62. (0.00001) RY*( 9) F 3 s( 0.21%)p99.99( 26.31%)d99.99( 73.47%) 63. (0.00001) RY*(10) F 3 s( 0.13%)p99.99( 24.65%)d99.99( 75.22%) 64. (0.00080) RY*( 1) F 4 s( 83.43%)p 0.18( 15.25%)d 0.02( 1.32%) -0.0000 0.0005 0.9046 0.1260 0.0000 0.0000 -0.0041 0.2639 -0.0057 0.2877 0.0000 0.0000 0.0548 -0.0559 0.0842 65. (0.00015) RY*( 2) F 4 s( 0.00%)p 1.00( 53.04%)d 0.89( 46.96%) 0.0000 0.0000 0.0000 0.0000 -0.0122 0.7282 0.0000 0.0000 0.0000 0.0000 0.6548 -0.2021 0.0000 0.0000 0.0000 66. (0.00011) RY*( 3) F 4 s( 5.97%)p 9.61( 57.40%)d 6.13( 36.62%) 0.0000 0.0019 0.1747 -0.1709 -0.0000 -0.0000 -0.0002 0.4077 0.0054 -0.6386 -0.0000 -0.0000 0.0116 0.2906 -0.5307 67. (0.00006) RY*( 4) F 4 s( 41.92%)p 0.20( 8.49%)d 1.18( 49.60%) 68. (0.00003) RY*( 5) F 4 s( 30.01%)p 0.50( 15.01%)d 1.83( 54.98%) 69. (0.00003) RY*( 6) F 4 s( 13.92%)p 6.02( 83.83%)d 0.16( 2.26%) 70. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 2.24%)d43.72( 97.76%) 71. (0.00001) RY*( 8) F 4 s( 24.53%)p 0.36( 8.83%)d 2.72( 66.64%) 72. (0.00001) RY*( 9) F 4 s( 0.23%)p49.31( 11.36%)d99.99( 88.41%) 73. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 44.78%)d 1.23( 55.22%) 74. (0.00080) RY*( 1) F 5 s( 83.43%)p 0.18( 15.25%)d 0.02( 1.32%) 0.0000 0.0005 0.9046 0.1260 0.0036 -0.2286 0.0021 -0.1320 -0.0057 0.2877 0.0484 -0.0475 -0.0274 0.0280 0.0842 75. (0.00015) RY*( 2) F 5 s( 0.00%)p 1.00( 53.04%)d 0.89( 46.96%) -0.0000 -0.0000 0.0000 0.0000 -0.0061 0.3641 0.0105 -0.6306 -0.0000 -0.0000 0.3274 -0.1010 0.1750 -0.5671 0.0000 76. (0.00011) RY*( 3) F 5 s( 5.97%)p 9.61( 57.40%)d 6.13( 36.62%) -0.0000 0.0019 0.1747 -0.1709 0.0002 -0.3530 0.0001 -0.2038 0.0054 -0.6386 -0.2517 -0.0100 -0.0058 -0.1453 -0.5307 77. (0.00006) RY*( 4) F 5 s( 41.92%)p 0.20( 8.49%)d 1.18( 49.60%) 78. (0.00004) RY*( 5) F 5 s( 17.65%)p 3.29( 58.10%)d 1.37( 24.26%) 79. (0.00002) RY*( 6) F 5 s( 48.32%)p 0.73( 35.33%)d 0.34( 16.35%) 80. (0.00001) RY*( 7) F 5 s( 1.61%)p 8.77( 14.15%)d52.23( 84.24%) 81. (0.00002) RY*( 8) F 5 s( 0.77%)p 9.78( 7.50%)d99.99( 91.74%) 82. (0.00001) RY*( 9) F 5 s( 0.21%)p99.99( 26.31%)d99.99( 73.47%) 83. (0.00001) RY*(10) F 5 s( 0.13%)p99.99( 24.65%)d99.99( 75.22%) 84. (0.00145) RY*( 1) F 6 s( 37.40%)p 1.60( 59.88%)d 0.07( 2.72%) -0.0000 -0.0008 0.6094 -0.0512 -0.0000 -0.0000 0.0011 -0.0573 0.0003 -0.7717 -0.0000 -0.0000 0.0228 -0.1365 -0.0897 85. (0.00072) RY*( 2) F 6 s( 38.02%)p 1.19( 45.42%)d 0.44( 16.56%) 0.0000 -0.0008 0.6029 0.1293 0.0000 0.0000 -0.0028 -0.4518 0.0055 0.5000 0.0000 0.0000 0.3340 -0.0814 0.2179 86. (0.00034) RY*( 3) F 6 s( 0.00%)p 1.00( 63.08%)d 0.59( 36.92%) 0.0000 0.0000 0.0000 0.0000 -0.0118 0.7941 0.0000 0.0000 0.0000 0.0000 -0.5747 0.1972 0.0000 0.0000 0.0000 87. (0.00027) RY*( 4) F 6 s( 21.07%)p 0.42( 8.95%)d 3.32( 69.98%) 0.0000 0.0009 -0.1982 0.4140 0.0000 0.0000 -0.0076 0.1284 0.0103 -0.2699 0.0000 0.0000 0.2405 -0.0535 0.7995 88. (0.00007) RY*( 5) F 6 s( 0.00%)p 1.00( 35.02%)d 1.86( 64.98%) 89. (0.00002) RY*( 6) F 6 s( 9.27%)p 0.15( 1.38%)d 9.64( 89.35%) 90. (0.00003) RY*( 7) F 6 s( 68.38%)p 0.13( 8.76%)d 0.33( 22.86%) 91. (0.00001) RY*( 8) F 6 s( 20.98%)p 3.58( 75.06%)d 0.19( 3.96%) 92. (0.00001) RY*( 9) F 6 s( 4.89%)p 0.14( 0.68%)d19.33( 94.43%) 93. (0.00002) RY*(10) F 6 s( 0.00%)p 1.00( 1.96%)d50.13( 98.04%) 94. (0.00145) RY*( 1) F 7 s( 37.40%)p 1.60( 59.88%)d 0.07( 2.72%) 0.0000 -0.0008 0.6094 -0.0512 -0.0009 0.0496 -0.0005 0.0287 0.0003 -0.7717 0.1182 -0.0197 -0.0114 0.0683 -0.0897 95. (0.00072) RY*( 2) F 7 s( 38.02%)p 1.19( 45.42%)d 0.44( 16.56%) -0.0000 -0.0008 0.6029 0.1293 0.0024 0.3912 0.0014 0.2259 0.0055 0.5000 0.0705 -0.2892 -0.1670 0.0407 0.2179 96. (0.00034) RY*( 3) F 7 s( 0.00%)p 1.00( 63.08%)d 0.59( 36.92%) 0.0000 0.0000 -0.0000 -0.0000 0.0059 -0.3971 -0.0102 0.6878 0.0000 -0.0000 0.2874 -0.0986 0.1708 -0.4977 0.0000 97. (0.00027) RY*( 4) F 7 s( 21.07%)p 0.42( 8.95%)d 3.32( 69.98%) -0.0000 0.0009 -0.1982 0.4140 0.0065 -0.1112 0.0038 -0.0642 0.0103 -0.2699 0.0463 -0.2083 -0.1203 0.0268 0.7995 98. (0.00007) RY*( 5) F 7 s( 0.00%)p 1.00( 35.02%)d 1.86( 64.98%) 99. (0.00003) RY*( 6) F 7 s( 60.39%)p 0.13( 7.63%)d 0.53( 31.98%) 100. (0.00002) RY*( 7) F 7 s( 7.43%)p 0.23( 1.70%)d12.23( 90.87%) 101. (0.00002) RY*( 8) F 7 s( 6.35%)p 0.38( 2.41%)d14.37( 91.25%) 102. (0.00001) RY*( 9) F 7 s( 8.43%)p 0.05( 0.45%)d10.80( 91.12%) 103. (0.00001) RY*(10) F 7 s( 20.91%)p 3.62( 75.66%)d 0.16( 3.42%) 104. (0.00145) RY*( 1) F 8 s( 37.40%)p 1.60( 59.88%)d 0.07( 2.72%) 0.0000 -0.0008 0.6094 -0.0512 0.0009 -0.0496 -0.0005 0.0287 0.0003 -0.7717 -0.1182 0.0197 -0.0114 0.0683 -0.0897 105. (0.00072) RY*( 2) F 8 s( 38.02%)p 1.19( 45.42%)d 0.44( 16.56%) -0.0000 -0.0008 0.6029 0.1293 -0.0024 -0.3912 0.0014 0.2259 0.0055 0.5000 -0.0705 0.2892 -0.1670 0.0407 0.2179 106. (0.00034) RY*( 3) F 8 s( 0.00%)p 1.00( 63.08%)d 0.59( 36.92%) 0.0000 0.0000 0.0000 -0.0000 -0.0059 0.3971 -0.0102 0.6878 0.0000 -0.0000 -0.2874 0.0986 0.1708 -0.4977 0.0000 107. (0.00027) RY*( 4) F 8 s( 21.07%)p 0.42( 8.95%)d 3.32( 69.98%) -0.0000 0.0009 -0.1982 0.4140 -0.0065 0.1112 0.0038 -0.0642 0.0103 -0.2699 -0.0463 0.2083 -0.1203 0.0268 0.7995 108. (0.00007) RY*( 5) F 8 s( 0.00%)p 1.00( 35.02%)d 1.86( 64.98%) 109. (0.00003) RY*( 6) F 8 s( 60.39%)p 0.13( 7.63%)d 0.53( 31.98%) 110. (0.00002) RY*( 7) F 8 s( 7.43%)p 0.23( 1.70%)d12.23( 90.87%) 111. (0.00002) RY*( 8) F 8 s( 6.35%)p 0.38( 2.41%)d14.37( 91.25%) 112. (0.00001) RY*( 9) F 8 s( 8.43%)p 0.05( 0.45%)d10.80( 91.12%) 113. (0.00001) RY*(10) F 8 s( 20.91%)p 3.62( 75.66%)d 0.16( 3.42%) 114. (0.08739) BD*( 1) B 1 - C 2 ( 69.96%) 0.8364* B 1 s( 28.75%)p 2.47( 71.04%)d 0.01( 0.21%) 0.0001 0.5360 0.0052 0.0143 -0.0000 -0.0000 0.0000 0.0000 0.8406 0.0621 -0.0000 0.0000 -0.0000 0.0000 0.0453 ( 30.04%) -0.5481* C 2 s( 40.24%)p 1.48( 59.74%)d 0.00( 0.02%) 0.0000 0.6330 0.0409 0.0047 -0.0000 -0.0000 0.0000 0.0000 -0.7724 0.0285 0.0000 -0.0000 0.0000 -0.0000 0.0137 115. (0.08350) BD*( 1) B 1 - F 3 ( 84.40%) 0.9187* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 -0.7040 -0.0459 0.4065 0.0265 -0.3077 -0.0247 -0.0409 0.0243 -0.0140 0.0236 -0.0201 ( 15.60%) -0.3950* F 3 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 0.6053 -0.0045 -0.3494 0.0026 0.2918 0.0005 -0.0206 0.0171 -0.0099 0.0119 -0.0090 116. (0.08350) BD*( 1) B 1 - F 4 ( 84.40%) 0.9187* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 -0.0000 -0.0000 -0.8129 -0.0530 -0.3077 -0.0247 -0.0000 0.0000 0.0280 -0.0472 -0.0201 ( 15.60%) -0.3950* F 4 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 0.0000 0.0000 0.6989 -0.0052 0.2918 0.0005 0.0000 0.0000 0.0198 -0.0238 -0.0090 117. (0.08350) BD*( 1) B 1 - F 5 ( 84.40%) 0.9187* B 1 s( 23.76%)p 3.19( 75.90%)d 0.01( 0.34%) -0.0003 0.4874 -0.0001 -0.0092 0.7040 0.0459 0.4065 0.0265 -0.3077 -0.0247 0.0409 -0.0243 -0.0140 0.0236 -0.0201 ( 15.60%) -0.3950* F 5 s( 42.53%)p 1.35( 57.36%)d 0.00( 0.10%) 0.0000 0.6521 0.0049 -0.0050 -0.6053 0.0045 -0.3494 0.0026 0.2918 0.0005 0.0206 -0.0171 -0.0099 0.0119 -0.0090 118. (0.09897) BD*( 1) C 2 - F 6 ( 74.77%) 0.8647* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) 0.0002 -0.4454 0.0439 0.0080 0.0000 0.0000 -0.8117 -0.0565 -0.3634 -0.0282 -0.0000 0.0000 -0.0470 0.0487 0.0118 ( 25.23%) -0.5023* F 6 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) -0.0000 -0.5525 0.0047 0.0024 0.0000 0.0000 0.7740 -0.0032 0.3079 0.0000 0.0000 0.0000 -0.0150 0.0216 0.0103 119. (0.09897) BD*( 1) C 2 - F 7 ( 74.77%) 0.8647* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) -0.0002 0.4454 -0.0439 -0.0080 -0.7030 -0.0489 -0.4059 -0.0282 0.3634 0.0282 0.0422 -0.0407 -0.0235 0.0243 -0.0118 ( 25.23%) -0.5023* F 7 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) 0.0000 0.5525 -0.0047 -0.0024 0.6703 -0.0027 0.3870 -0.0016 -0.3079 -0.0000 0.0187 -0.0130 -0.0075 0.0108 -0.0103 120. (0.09897) BD*( 1) C 2 - F 8 ( 74.77%) 0.8647* C 2 s( 20.03%)p 3.97( 79.50%)d 0.02( 0.47%) -0.0002 0.4454 -0.0439 -0.0080 0.7030 0.0489 -0.4059 -0.0282 0.3634 0.0282 -0.0422 0.0407 -0.0235 0.0243 -0.0118 ( 25.23%) -0.5023* F 8 s( 30.53%)p 2.27( 69.39%)d 0.00( 0.08%) 0.0000 0.5525 -0.0047 -0.0024 -0.6703 0.0027 0.3870 -0.0016 -0.3079 -0.0000 -0.0187 0.0130 -0.0075 0.0108 -0.0103 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - F 3 110.5 150.0 -- -- -- 67.1 330.0 2.3 3. BD ( 1) B 1 - F 4 110.5 270.0 -- -- -- 67.1 90.0 2.3 4. BD ( 1) B 1 - F 5 110.5 30.0 -- -- -- 67.1 210.0 2.3 5. BD ( 1) C 2 - F 6 67.9 90.0 65.7 90.0 2.2 -- -- -- 6. BD ( 1) C 2 - F 7 67.9 210.0 65.7 210.0 2.2 -- -- -- 7. BD ( 1) C 2 - F 8 67.9 330.0 65.7 330.0 2.2 -- -- -- 16. LP ( 1) F 3 -- -- 106.6 150.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 160.0 330.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 19. LP ( 1) F 4 -- -- 106.6 270.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 160.0 90.0 -- -- -- -- 21. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 1) F 5 -- -- 106.6 30.0 -- -- -- -- 23. LP ( 2) F 5 -- -- 160.0 210.0 -- -- -- -- 24. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 25. LP ( 1) F 6 -- -- 63.8 90.0 -- -- -- -- 26. LP ( 2) F 6 -- -- 157.0 90.0 -- -- -- -- 27. LP ( 3) F 6 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 1) F 7 -- -- 63.8 210.0 -- -- -- -- 29. LP ( 2) F 7 -- -- 157.0 210.0 -- -- -- -- 30. LP ( 3) F 7 -- -- 90.0 120.0 -- -- -- -- 31. LP ( 1) F 8 -- -- 63.8 330.0 -- -- -- -- 32. LP ( 2) F 8 -- -- 157.0 330.0 -- -- -- -- 33. LP ( 3) F 8 -- -- 90.0 60.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - C 2 /115. BD*( 1) B 1 - F 3 0.61 0.92 0.021 1. BD ( 1) B 1 - C 2 /116. BD*( 1) B 1 - F 4 0.61 0.92 0.021 1. BD ( 1) B 1 - C 2 /117. BD*( 1) B 1 - F 5 0.61 0.92 0.021 2. BD ( 1) B 1 - F 3 / 34. RY*( 1) B 1 0.73 1.61 0.031 2. BD ( 1) B 1 - F 3 /116. BD*( 1) B 1 - F 4 1.03 1.33 0.034 2. BD ( 1) B 1 - F 3 /117. BD*( 1) B 1 - F 5 1.03 1.33 0.034 2. BD ( 1) B 1 - F 3 /120. BD*( 1) C 2 - F 8 1.14 1.20 0.034 3. BD ( 1) B 1 - F 4 / 35. RY*( 2) B 1 0.97 1.61 0.035 3. BD ( 1) B 1 - F 4 /115. BD*( 1) B 1 - F 3 1.03 1.33 0.034 3. BD ( 1) B 1 - F 4 /117. BD*( 1) B 1 - F 5 1.03 1.33 0.034 3. BD ( 1) B 1 - F 4 /118. BD*( 1) C 2 - F 6 1.14 1.20 0.034 4. BD ( 1) B 1 - F 5 / 34. RY*( 1) B 1 0.73 1.61 0.031 4. BD ( 1) B 1 - F 5 /115. BD*( 1) B 1 - F 3 1.03 1.33 0.034 4. BD ( 1) B 1 - F 5 /116. BD*( 1) B 1 - F 4 1.03 1.33 0.034 4. BD ( 1) B 1 - F 5 /119. BD*( 1) C 2 - F 7 1.14 1.20 0.034 5. BD ( 1) C 2 - F 6 / 45. RY*( 2) C 2 0.89 1.91 0.037 5. BD ( 1) C 2 - F 6 /116. BD*( 1) B 1 - F 4 0.62 1.40 0.027 5. BD ( 1) C 2 - F 6 /119. BD*( 1) C 2 - F 7 1.53 1.27 0.040 5. BD ( 1) C 2 - F 6 /120. BD*( 1) C 2 - F 8 1.53 1.27 0.040 6. BD ( 1) C 2 - F 7 / 44. RY*( 1) C 2 0.67 1.91 0.032 6. BD ( 1) C 2 - F 7 /117. BD*( 1) B 1 - F 5 0.62 1.40 0.027 6. BD ( 1) C 2 - F 7 /118. BD*( 1) C 2 - F 6 1.53 1.27 0.040 6. BD ( 1) C 2 - F 7 /120. BD*( 1) C 2 - F 8 1.53 1.27 0.040 7. BD ( 1) C 2 - F 8 / 44. RY*( 1) C 2 0.67 1.91 0.032 7. BD ( 1) C 2 - F 8 /115. BD*( 1) B 1 - F 3 0.62 1.40 0.027 7. BD ( 1) C 2 - F 8 /118. BD*( 1) C 2 - F 6 1.53 1.27 0.040 7. BD ( 1) C 2 - F 8 /119. BD*( 1) C 2 - F 7 1.53 1.27 0.040 8. CR ( 1) B 1 / 46. RY*( 3) C 2 0.66 7.51 0.063 8. CR ( 1) B 1 /114. BD*( 1) B 1 - C 2 0.58 7.14 0.059 9. CR ( 1) C 2 / 36. RY*( 3) B 1 1.87 10.94 0.128 9. CR ( 1) C 2 /114. BD*( 1) B 1 - C 2 2.18 10.69 0.139 9. CR ( 1) C 2 /118. BD*( 1) C 2 - F 6 0.65 10.55 0.076 9. CR ( 1) C 2 /119. BD*( 1) C 2 - F 7 0.65 10.55 0.076 9. CR ( 1) C 2 /120. BD*( 1) C 2 - F 8 0.65 10.55 0.076 10. CR ( 1) F 3 / 34. RY*( 1) B 1 1.30 25.01 0.162 11. CR ( 1) F 4 / 35. RY*( 2) B 1 1.73 25.01 0.187 12. CR ( 1) F 5 / 34. RY*( 1) B 1 1.30 25.01 0.162 13. CR ( 1) F 6 / 45. RY*( 2) C 2 2.33 25.34 0.218 13. CR ( 1) F 6 / 46. RY*( 3) C 2 0.75 25.22 0.123 14. CR ( 1) F 7 / 44. RY*( 1) C 2 1.75 25.34 0.189 14. CR ( 1) F 7 / 45. RY*( 2) C 2 0.58 25.34 0.109 14. CR ( 1) F 7 / 46. RY*( 3) C 2 0.75 25.22 0.123 15. CR ( 1) F 8 / 44. RY*( 1) C 2 1.75 25.34 0.189 15. CR ( 1) F 8 / 45. RY*( 2) C 2 0.58 25.34 0.109 15. CR ( 1) F 8 / 46. RY*( 3) C 2 0.75 25.22 0.123 16. LP ( 1) F 3 / 34. RY*( 1) B 1 4.45 1.52 0.074 16. LP ( 1) F 3 / 35. RY*( 2) B 1 1.48 1.52 0.043 16. LP ( 1) F 3 / 36. RY*( 3) B 1 0.96 1.51 0.034 16. LP ( 1) F 3 / 37. RY*( 4) B 1 0.98 2.07 0.040 17. LP ( 2) F 3 / 36. RY*( 3) B 1 1.07 0.98 0.029 17. LP ( 2) F 3 /114. BD*( 1) B 1 - C 2 9.10 0.73 0.073 17. LP ( 2) F 3 /116. BD*( 1) B 1 - F 4 3.80 0.72 0.047 17. LP ( 2) F 3 /117. BD*( 1) B 1 - F 5 3.80 0.72 0.047 17. LP ( 2) F 3 /120. BD*( 1) C 2 - F 8 1.05 0.59 0.022 18. LP ( 3) F 3 / 35. RY*( 2) B 1 0.83 0.99 0.026 18. LP ( 3) F 3 /116. BD*( 1) B 1 - F 4 9.97 0.71 0.076 18. LP ( 3) F 3 /117. BD*( 1) B 1 - F 5 9.97 0.71 0.076 19. LP ( 1) F 4 / 35. RY*( 2) B 1 5.94 1.52 0.085 19. LP ( 1) F 4 / 36. RY*( 3) B 1 0.96 1.51 0.034 19. LP ( 1) F 4 / 37. RY*( 4) B 1 0.98 2.07 0.040 20. LP ( 2) F 4 / 36. RY*( 3) B 1 1.07 0.98 0.029 20. LP ( 2) F 4 /114. BD*( 1) B 1 - C 2 9.10 0.73 0.073 20. LP ( 2) F 4 /115. BD*( 1) B 1 - F 3 3.80 0.72 0.047 20. LP ( 2) F 4 /117. BD*( 1) B 1 - F 5 3.80 0.72 0.047 20. LP ( 2) F 4 /118. BD*( 1) C 2 - F 6 1.05 0.59 0.022 21. LP ( 3) F 4 / 34. RY*( 1) B 1 1.11 0.99 0.030 21. LP ( 3) F 4 / 38. RY*( 5) B 1 0.53 2.14 0.030 21. LP ( 3) F 4 /115. BD*( 1) B 1 - F 3 9.97 0.71 0.076 21. LP ( 3) F 4 /117. BD*( 1) B 1 - F 5 9.97 0.71 0.076 22. LP ( 1) F 5 / 34. RY*( 1) B 1 4.45 1.52 0.074 22. LP ( 1) F 5 / 35. RY*( 2) B 1 1.48 1.52 0.043 22. LP ( 1) F 5 / 36. RY*( 3) B 1 0.96 1.51 0.034 22. LP ( 1) F 5 / 37. RY*( 4) B 1 0.98 2.07 0.040 23. LP ( 2) F 5 / 36. RY*( 3) B 1 1.07 0.98 0.029 23. LP ( 2) F 5 /114. BD*( 1) B 1 - C 2 9.10 0.73 0.073 23. LP ( 2) F 5 /115. BD*( 1) B 1 - F 3 3.80 0.72 0.047 23. LP ( 2) F 5 /116. BD*( 1) B 1 - F 4 3.80 0.72 0.047 23. LP ( 2) F 5 /119. BD*( 1) C 2 - F 7 1.05 0.59 0.022 24. LP ( 3) F 5 / 35. RY*( 2) B 1 0.83 0.99 0.026 24. LP ( 3) F 5 /115. BD*( 1) B 1 - F 3 9.97 0.71 0.076 24. LP ( 3) F 5 /116. BD*( 1) B 1 - F 4 9.97 0.71 0.076 25. LP ( 1) F 6 / 45. RY*( 2) C 2 6.46 1.93 0.100 25. LP ( 1) F 6 / 46. RY*( 3) C 2 2.98 1.81 0.066 25. LP ( 1) F 6 /114. BD*( 1) B 1 - C 2 0.84 1.43 0.032 26. LP ( 2) F 6 / 46. RY*( 3) C 2 0.77 1.19 0.027 26. LP ( 2) F 6 / 48. RY*( 5) C 2 0.87 2.50 0.042 26. LP ( 2) F 6 /114. BD*( 1) B 1 - C 2 3.04 0.81 0.045 26. LP ( 2) F 6 /116. BD*( 1) B 1 - F 4 1.09 0.80 0.027 26. LP ( 2) F 6 /119. BD*( 1) C 2 - F 7 4.98 0.67 0.052 26. LP ( 2) F 6 /120. BD*( 1) C 2 - F 8 4.98 0.67 0.052 27. LP ( 3) F 6 / 44. RY*( 1) C 2 1.33 1.31 0.038 27. LP ( 3) F 6 / 47. RY*( 4) C 2 1.38 2.50 0.053 27. LP ( 3) F 6 /119. BD*( 1) C 2 - F 7 10.93 0.67 0.077 27. LP ( 3) F 6 /120. BD*( 1) C 2 - F 8 10.93 0.67 0.077 28. LP ( 1) F 7 / 44. RY*( 1) C 2 4.85 1.93 0.086 28. LP ( 1) F 7 / 45. RY*( 2) C 2 1.62 1.93 0.050 28. LP ( 1) F 7 / 46. RY*( 3) C 2 2.98 1.81 0.066 28. LP ( 1) F 7 /114. BD*( 1) B 1 - C 2 0.84 1.43 0.032 29. LP ( 2) F 7 / 46. RY*( 3) C 2 0.77 1.19 0.027 29. LP ( 2) F 7 / 47. RY*( 4) C 2 0.65 2.50 0.036 29. LP ( 2) F 7 /114. BD*( 1) B 1 - C 2 3.04 0.81 0.045 29. LP ( 2) F 7 /117. BD*( 1) B 1 - F 5 1.09 0.80 0.027 29. LP ( 2) F 7 /118. BD*( 1) C 2 - F 6 4.98 0.67 0.052 29. LP ( 2) F 7 /120. BD*( 1) C 2 - F 8 4.98 0.67 0.052 30. LP ( 3) F 7 / 45. RY*( 2) C 2 1.00 1.31 0.033 30. LP ( 3) F 7 / 48. RY*( 5) C 2 1.04 2.50 0.046 30. LP ( 3) F 7 /118. BD*( 1) C 2 - F 6 10.93 0.67 0.077 30. LP ( 3) F 7 /120. BD*( 1) C 2 - F 8 10.93 0.67 0.077 31. LP ( 1) F 8 / 44. RY*( 1) C 2 4.85 1.93 0.086 31. LP ( 1) F 8 / 45. RY*( 2) C 2 1.62 1.93 0.050 31. LP ( 1) F 8 / 46. RY*( 3) C 2 2.98 1.81 0.066 31. LP ( 1) F 8 /114. BD*( 1) B 1 - C 2 0.84 1.43 0.032 32. LP ( 2) F 8 / 46. RY*( 3) C 2 0.77 1.19 0.027 32. LP ( 2) F 8 / 47. RY*( 4) C 2 0.65 2.50 0.036 32. LP ( 2) F 8 /114. BD*( 1) B 1 - C 2 3.04 0.81 0.045 32. LP ( 2) F 8 /115. BD*( 1) B 1 - F 3 1.09 0.80 0.027 32. LP ( 2) F 8 /118. BD*( 1) C 2 - F 6 4.98 0.67 0.052 32. LP ( 2) F 8 /119. BD*( 1) C 2 - F 7 4.98 0.67 0.052 33. LP ( 3) F 8 / 45. RY*( 2) C 2 1.00 1.31 0.033 33. LP ( 3) F 8 / 48. RY*( 5) C 2 1.04 2.50 0.046 33. LP ( 3) F 8 /118. BD*( 1) C 2 - F 6 10.93 0.67 0.077 33. LP ( 3) F 8 /119. BD*( 1) C 2 - F 7 10.93 0.67 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CBF6) 1. BD ( 1) B 1 - C 2 1.99186 -0.35397 115(g),116(g),117(g) 2. BD ( 1) B 1 - F 3 1.99383 -0.77301 120(v),116(g),117(g),34(g) 3. BD ( 1) B 1 - F 4 1.99383 -0.77301 118(v),115(g),117(g),35(g) 4. BD ( 1) B 1 - F 5 1.99383 -0.77301 119(v),115(g),116(g),34(g) 5. BD ( 1) C 2 - F 6 1.99469 -0.83905 119(g),120(g),45(g),116(v) 6. BD ( 1) C 2 - F 7 1.99469 -0.83905 118(g),120(g),44(g),117(v) 7. BD ( 1) C 2 - F 8 1.99469 -0.83905 118(g),119(g),44(g),115(v) 8. CR ( 1) B 1 1.99933 -6.56079 46(v),114(g) 9. CR ( 1) C 2 1.99911 -10.11374 114(g),36(v),118(g),119(g) 120(g) 10. CR ( 1) F 3 1.99996 -24.17073 34(v) 11. CR ( 1) F 4 1.99996 -24.17073 35(v) 12. CR ( 1) F 5 1.99996 -24.17073 34(v) 13. CR ( 1) F 6 1.99994 -24.27123 45(v),46(v) 14. CR ( 1) F 7 1.99994 -24.27123 44(v),46(v),45(v) 15. CR ( 1) F 8 1.99994 -24.27123 44(v),46(v),45(v) 16. LP ( 1) F 3 1.99022 -0.68312 34(v),35(v),37(v),36(v) 17. LP ( 2) F 3 1.94492 -0.15592 114(v),116(v),117(v),36(v) 120(r) 18. LP ( 3) F 3 1.94121 -0.15284 116(v),117(v),35(v) 19. LP ( 1) F 4 1.99022 -0.68312 35(v),37(v),36(v) 20. LP ( 2) F 4 1.94492 -0.15592 114(v),115(v),117(v),36(v) 118(r) 21. LP ( 3) F 4 1.94121 -0.15284 115(v),117(v),34(v),38(v) 22. LP ( 1) F 5 1.99022 -0.68312 34(v),35(v),37(v),36(v) 23. LP ( 2) F 5 1.94492 -0.15592 114(v),115(v),116(v),36(v) 119(r) 24. LP ( 3) F 5 1.94121 -0.15284 115(v),116(v),35(v) 25. LP ( 1) F 6 1.98957 -0.85872 45(v),46(v),114(v) 26. LP ( 2) F 6 1.95424 -0.23636 119(v),120(v),114(v),116(r) 48(v),46(v) 27. LP ( 3) F 6 1.93676 -0.23517 119(v),120(v),47(v),44(v) 28. LP ( 1) F 7 1.98957 -0.85872 44(v),46(v),45(v),114(v) 29. LP ( 2) F 7 1.95424 -0.23636 118(v),120(v),114(v),117(r) 46(v),47(v) 30. LP ( 3) F 7 1.93676 -0.23517 118(v),120(v),48(v),45(v) 31. LP ( 1) F 8 1.98957 -0.85872 44(v),46(v),45(v),114(v) 32. LP ( 2) F 8 1.95424 -0.23636 118(v),119(v),114(v),115(r) 46(v),47(v) 33. LP ( 3) F 8 1.93676 -0.23517 118(v),119(v),48(v),45(v) 34. RY*( 1) B 1 0.02001 0.83929 35. RY*( 2) B 1 0.02001 0.83929 36. RY*( 3) B 1 0.01806 0.82473 37. RY*( 4) B 1 0.00318 1.39048 38. RY*( 5) B 1 0.00133 1.98347 39. RY*( 6) B 1 0.00133 1.98347 40. RY*( 7) B 1 0.00105 2.06329 41. RY*( 8) B 1 0.00105 2.06329 42. RY*( 9) B 1 0.00014 2.88265 43. RY*( 10) B 1 0.00012 2.05954 44. RY*( 1) C 2 0.01765 1.07104 45. RY*( 2) C 2 0.01765 1.07104 46. RY*( 3) C 2 0.01424 0.95170 47. RY*( 4) C 2 0.00275 2.26233 48. RY*( 5) C 2 0.00275 2.26233 49. RY*( 6) C 2 0.00215 2.81751 50. RY*( 7) C 2 0.00120 2.47447 51. RY*( 8) C 2 0.00120 2.47447 52. RY*( 9) C 2 0.00038 1.92036 53. RY*( 10) C 2 0.00016 3.58210 54. RY*( 1) F 3 0.00080 2.55583 55. RY*( 2) F 3 0.00015 2.06475 56. RY*( 3) F 3 0.00011 2.10788 57. RY*( 4) F 3 0.00006 2.91795 58. RY*( 5) F 3 0.00004 1.72002 59. RY*( 6) F 3 0.00002 3.67805 60. RY*( 7) F 3 0.00001 2.08407 61. RY*( 8) F 3 0.00002 2.13042 62. RY*( 9) F 3 0.00001 2.17795 63. RY*( 10) F 3 0.00001 2.23740 64. RY*( 1) F 4 0.00080 2.55583 65. RY*( 2) F 4 0.00015 2.06475 66. RY*( 3) F 4 0.00011 2.10788 67. RY*( 4) F 4 0.00006 2.91795 68. RY*( 5) F 4 0.00003 2.80160 69. RY*( 6) F 4 0.00003 1.82754 70. RY*( 7) F 4 0.00002 2.14633 71. RY*( 8) F 4 0.00001 2.88160 72. RY*( 9) F 4 0.00001 2.52695 73. RY*( 10) F 4 0.00001 1.84390 74. RY*( 1) F 5 0.00080 2.55583 75. RY*( 2) F 5 0.00015 2.06475 76. RY*( 3) F 5 0.00011 2.10788 77. RY*( 4) F 5 0.00006 2.91795 78. RY*( 5) F 5 0.00004 1.72002 79. RY*( 6) F 5 0.00002 3.67805 80. RY*( 7) F 5 0.00001 2.08407 81. RY*( 8) F 5 0.00002 2.13042 82. RY*( 9) F 5 0.00001 2.17795 83. RY*( 10) F 5 0.00001 2.23740 84. RY*( 1) F 6 0.00145 2.04294 85. RY*( 2) F 6 0.00072 2.16351 86. RY*( 3) F 6 0.00034 1.81908 87. RY*( 4) F 6 0.00027 2.46419 88. RY*( 5) F 6 0.00007 1.87261 89. RY*( 6) F 6 0.00002 2.43965 90. RY*( 7) F 6 0.00003 3.45725 91. RY*( 8) F 6 0.00001 1.40900 92. RY*( 9) F 6 0.00001 2.72667 93. RY*( 10) F 6 0.00002 2.15966 94. RY*( 1) F 7 0.00145 2.04294 95. RY*( 2) F 7 0.00072 2.16351 96. RY*( 3) F 7 0.00034 1.81908 97. RY*( 4) F 7 0.00027 2.46419 98. RY*( 5) F 7 0.00007 1.87261 99. RY*( 6) F 7 0.00003 3.16114 100. RY*( 7) F 7 0.00002 2.30750 101. RY*( 8) F 7 0.00002 2.35963 102. RY*( 9) F 7 0.00001 2.94945 103. RY*( 10) F 7 0.00001 1.41450 104. RY*( 1) F 8 0.00145 2.04294 105. RY*( 2) F 8 0.00072 2.16351 106. RY*( 3) F 8 0.00034 1.81908 107. RY*( 4) F 8 0.00027 2.46419 108. RY*( 5) F 8 0.00007 1.87261 109. RY*( 6) F 8 0.00003 3.16114 110. RY*( 7) F 8 0.00002 2.30750 111. RY*( 8) F 8 0.00002 2.35963 112. RY*( 9) F 8 0.00001 2.94945 113. RY*( 10) F 8 0.00001 1.41450 114. BD*( 1) B 1 - C 2 0.08739 0.57502 115. BD*( 1) B 1 - F 3 0.08350 0.56153 116. BD*( 1) B 1 - F 4 0.08350 0.56153 117. BD*( 1) B 1 - F 5 0.08350 0.56153 118. BD*( 1) C 2 - F 6 0.09897 0.43142 119. BD*( 1) C 2 - F 7 0.09897 0.43142 120. BD*( 1) C 2 - F 8 0.09897 0.43142 ------------------------------- Total Lewis 65.22634 ( 98.8278%) Valence non-Lewis 0.63481 ( 0.9618%) Rydberg non-Lewis 0.13885 ( 0.2104%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 -1.00000 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 5 0.000000000 0.000000000 -0.026509960 2 6 0.000000000 0.000000000 -0.043452651 3 9 0.000000001 -0.005566316 0.008515169 4 9 0.004820570 0.002783159 0.008515169 5 9 -0.004820571 0.002783157 0.008515169 6 9 0.012510942 0.007223200 0.014805701 7 9 -0.012510946 0.007223194 0.014805701 8 9 0.000000003 -0.014446394 0.014805701 ------------------------------------------------------------------- Cartesian Forces: Max 0.043452651 RMS 0.013205283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018957320 RMS 0.009003064 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08079 0.08079 0.08534 0.08534 Eigenvalues --- 0.21529 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.41887 0.41887 0.41887 Eigenvalues --- 0.55021 0.55021 0.55021 RFO step: Lambda=-6.27424274D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02225436 RMS(Int)= 0.00079147 Iteration 2 RMS(Cart)= 0.00074682 RMS(Int)= 0.00035578 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00035578 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08951 0.00096 0.00000 0.00435 0.00435 3.09386 R2 2.69067 -0.00820 0.00000 -0.01929 -0.01929 2.67138 R3 2.69067 -0.00820 0.00000 -0.01929 -0.01929 2.67138 R4 2.69067 -0.00820 0.00000 -0.01929 -0.01929 2.67138 R5 2.55113 0.01896 0.00000 0.03407 0.03407 2.58520 R6 2.55113 0.01896 0.00000 0.03407 0.03407 2.58520 R7 2.55113 0.01896 0.00000 0.03407 0.03407 2.58520 A1 1.92930 -0.00779 0.00000 -0.03041 -0.03089 1.89841 A2 1.92930 -0.00779 0.00000 -0.03041 -0.03089 1.89841 A3 1.92930 -0.00779 0.00000 -0.03041 -0.03089 1.89841 A4 1.89160 0.00809 0.00000 0.03158 0.03109 1.92269 A5 1.89160 0.00809 0.00000 0.03158 0.03109 1.92269 A6 1.89160 0.00809 0.00000 0.03158 0.03109 1.92269 A7 1.95676 0.00963 0.00000 0.03757 0.03693 1.99370 A8 1.95676 0.00963 0.00000 0.03757 0.03693 1.99370 A9 1.95676 0.00963 0.00000 0.03757 0.03693 1.99370 A10 1.86233 -0.01052 0.00000 -0.04104 -0.04159 1.82074 A11 1.86233 -0.01052 0.00000 -0.04104 -0.04159 1.82074 A12 1.86233 -0.01052 0.00000 -0.04104 -0.04159 1.82074 D1 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D2 1.04720 -0.00000 0.00000 -0.00000 -0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.018957 0.000450 NO RMS Force 0.009003 0.000300 NO Maximum Displacement 0.071577 0.001800 NO RMS Displacement 0.022259 0.001200 NO Predicted change in Energy=-3.198346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.098082 2 6 0 0.000000 0.000000 1.539118 3 9 0 -0.000000 1.338444 -0.552972 4 9 0 -1.159127 -0.669222 -0.552972 5 9 0 1.159127 -0.669222 -0.552972 6 9 0 1.080372 0.623754 2.100567 7 9 0 -1.080373 0.623753 2.100567 8 9 0 0.000000 -1.247507 2.100567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.637199 0.000000 3 F 1.413633 2.483601 0.000000 4 F 1.413633 2.483601 2.318254 0.000000 5 F 1.413633 2.483601 2.318254 2.318254 0.000000 6 F 2.527910 1.368027 2.952838 3.705187 2.952838 7 F 2.527910 1.368027 2.952838 2.952838 3.705187 8 F 2.527910 1.368027 3.705187 2.952838 2.952838 6 7 8 6 F 0.000000 7 F 2.160745 0.000000 8 F 2.160745 2.160745 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.875456 2 6 0 0.000000 0.000000 0.761743 3 9 0 -1.159127 0.669222 -1.330346 4 9 0 -0.000000 -1.338444 -1.330346 5 9 0 1.159127 0.669222 -1.330346 6 9 0 0.000000 1.247507 1.323192 7 9 0 -1.080372 -0.623753 1.323192 8 9 0 1.080372 -0.623753 1.323192 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6486921 1.6226279 1.6226279 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 120 basis functions, 224 primitive gaussians, 120 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.4557378711 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.28D-03 NBF= 74 46 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 74 46 Initial guess from the checkpoint file: "CF3BF3_B3LYP_631Gdp_fopt.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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=41528666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -662.251302772 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0066 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 5 0.000000000 0.000000000 -0.008098564 2 6 -0.000000000 0.000000000 -0.000907520 3 9 0.000000001 -0.004073778 0.001867752 4 9 0.003527995 0.002036890 0.001867752 5 9 -0.003527996 0.002036888 0.001867752 6 9 0.006205090 0.003582513 0.001134276 7 9 -0.006205092 0.003582510 0.001134276 8 9 0.000000002 -0.007165022 0.001134276 ------------------------------------------------------------------- Cartesian Forces: Max 0.008098564 RMS 0.003443201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006999314 RMS 0.002965402 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.38D-03 DEPred=-3.20D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2065D-01 Trust test= 1.06D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07477 0.07477 0.09049 0.09049 Eigenvalues --- 0.21032 0.23628 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30711 0.38916 0.41887 0.41887 Eigenvalues --- 0.48479 0.55021 0.55021 RFO step: Lambda=-6.29809973D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10225. Iteration 1 RMS(Cart)= 0.00842379 RMS(Int)= 0.00005662 Iteration 2 RMS(Cart)= 0.00003769 RMS(Int)= 0.00004647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004647 ClnCor: largest displacement from symmetrization is 5.22D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09386 0.00250 0.00045 0.01275 0.01319 3.10705 R2 2.67138 -0.00446 -0.00197 -0.01173 -0.01370 2.65768 R3 2.67138 -0.00446 -0.00197 -0.01173 -0.01370 2.65768 R4 2.67138 -0.00446 -0.00197 -0.01173 -0.01370 2.65768 R5 2.58520 0.00700 0.00348 0.01403 0.01751 2.60271 R6 2.58520 0.00700 0.00348 0.01403 0.01751 2.60271 R7 2.58520 0.00700 0.00348 0.01403 0.01751 2.60271 A1 1.89841 -0.00063 -0.00316 -0.00281 -0.00604 1.89237 A2 1.89841 -0.00063 -0.00316 -0.00281 -0.00604 1.89237 A3 1.89841 -0.00063 -0.00316 -0.00281 -0.00604 1.89237 A4 1.92269 0.00061 0.00318 0.00274 0.00584 1.92853 A5 1.92269 0.00061 0.00318 0.00274 0.00584 1.92853 A6 1.92269 0.00061 0.00318 0.00274 0.00584 1.92853 A7 1.99370 -0.00210 0.00378 -0.00919 -0.00549 1.98821 A8 1.99370 -0.00210 0.00378 -0.00919 -0.00549 1.98821 A9 1.99370 -0.00210 0.00378 -0.00919 -0.00549 1.98821 A10 1.82074 0.00244 -0.00425 0.01065 0.00633 1.82707 A11 1.82074 0.00244 -0.00425 0.01065 0.00633 1.82707 A12 1.82074 0.00244 -0.00425 0.01065 0.00633 1.82707 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 -0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 -0.00000 0.00000 0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 -0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006999 0.000450 NO RMS Force 0.002965 0.000300 NO Maximum Displacement 0.021794 0.001800 NO RMS Displacement 0.008440 0.001200 NO Predicted change in Energy=-3.427219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 -0.104305 2 6 0 -0.000000 0.000000 1.539875 3 9 0 -0.000000 1.334288 -0.548809 4 9 0 -1.155527 -0.667144 -0.548809 5 9 0 1.155528 -0.667144 -0.548809 6 9 0 1.090360 0.629520 2.098226 7 9 0 -1.090360 0.629519 2.098226 8 9 0 0.000000 -1.259039 2.098226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.644180 0.000000 3 F 1.406382 2.478493 0.000000 4 F 1.406382 2.478493 2.311055 0.000000 5 F 1.406382 2.478493 2.311055 2.311055 0.000000 6 F 2.536991 1.377293 2.948284 3.705691 2.948284 7 F 2.536991 1.377293 2.948284 2.948284 3.705691 8 F 2.536991 1.377293 3.705691 2.948284 2.948284 6 7 8 6 F 0.000000 7 F 2.180720 0.000000 8 F 2.180720 2.180720 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.882028 2 6 0 0.000000 0.000000 0.762152 3 9 0 -1.155528 0.667144 -1.326532 4 9 0 -0.000000 -1.334288 -1.326532 5 9 0 1.155528 0.667144 -1.326532 6 9 0 0.000000 1.259039 1.320503 7 9 0 -1.090360 -0.629520 1.320503 8 9 0 1.090360 -0.629520 1.320503 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6346840 1.6244057 1.6244057 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 120 basis functions, 224 primitive gaussians, 120 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.9809618151 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.36D-03 NBF= 74 46 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 74 46 Initial guess from the checkpoint file: "CF3BF3_B3LYP_631Gdp_fopt.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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=41528666. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -662.251594319 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0066 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 5 0.000000000 0.000000000 -0.000025048 2 6 -0.000000000 0.000000000 0.000404050 3 9 0.000000000 -0.000157029 -0.000406449 4 9 0.000135991 0.000078515 -0.000406449 5 9 -0.000135991 0.000078515 -0.000406449 6 9 -0.001188941 -0.000686436 0.000280115 7 9 0.001188942 -0.000686435 0.000280115 8 9 -0.000000000 0.001372872 0.000280115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001372872 RMS 0.000525325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244395 RMS 0.000689948 Search for a local minimum. Step number 3 out of a maximum of 38 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= -2.92D-04 DEPred=-3.43D-04 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 7.0745D-01 1.3681D-01 Trust test= 8.51D-01 RLast= 4.56D-02 DXMaxT set to 4.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07566 0.07566 0.09150 0.09150 Eigenvalues --- 0.19294 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26204 0.29053 0.40904 0.41887 0.41887 Eigenvalues --- 0.52713 0.55021 0.55021 RFO step: Lambda=-2.42795806D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.12776. Iteration 1 RMS(Cart)= 0.00423896 RMS(Int)= 0.00000442 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10705 0.00124 -0.00169 0.00716 0.00547 3.11252 R2 2.65768 -0.00002 0.00175 -0.00204 -0.00029 2.65739 R3 2.65768 -0.00002 0.00175 -0.00204 -0.00029 2.65739 R4 2.65768 -0.00002 0.00175 -0.00204 -0.00029 2.65739 R5 2.60271 -0.00114 -0.00224 0.00062 -0.00162 2.60109 R6 2.60271 -0.00114 -0.00224 0.00062 -0.00162 2.60109 R7 2.60271 -0.00114 -0.00224 0.00062 -0.00162 2.60109 A1 1.89237 0.00060 0.00077 0.00152 0.00229 1.89466 A2 1.89237 0.00060 0.00077 0.00152 0.00229 1.89466 A3 1.89237 0.00060 0.00077 0.00152 0.00229 1.89466 A4 1.92853 -0.00058 -0.00075 -0.00146 -0.00220 1.92633 A5 1.92853 -0.00058 -0.00075 -0.00146 -0.00220 1.92633 A6 1.92853 -0.00058 -0.00075 -0.00146 -0.00220 1.92633 A7 1.98821 0.00091 0.00070 0.00192 0.00262 1.99083 A8 1.98821 0.00091 0.00070 0.00192 0.00262 1.99083 A9 1.98821 0.00091 0.00070 0.00192 0.00262 1.99083 A10 1.82707 -0.00105 -0.00081 -0.00221 -0.00302 1.82406 A11 1.82707 -0.00105 -0.00081 -0.00221 -0.00302 1.82406 A12 1.82707 -0.00105 -0.00081 -0.00221 -0.00302 1.82406 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 -0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 -0.00000 1.04720 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.004237 0.001200 NO Predicted change in Energy=-1.840027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000000 0.000000 -0.105731 2 6 0 -0.000000 0.000000 1.541344 3 9 0 -0.000000 1.333125 -0.553239 4 9 0 -1.154520 -0.666562 -0.553239 5 9 0 1.154520 -0.666562 -0.553239 6 9 0 1.088413 0.628396 2.102642 7 9 0 -1.088414 0.628396 2.102642 8 9 0 0.000000 -1.256791 2.102642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.647075 0.000000 3 F 1.406231 2.482841 0.000000 4 F 1.406231 2.482841 2.309039 0.000000 5 F 1.406231 2.482841 2.309039 2.309039 0.000000 6 F 2.540951 1.376437 2.955501 3.709632 2.955501 7 F 2.540951 1.376437 2.955501 2.955501 3.709632 8 F 2.540951 1.376437 3.709632 2.955501 2.955501 6 7 8 6 F 0.000000 7 F 2.176827 0.000000 8 F 2.176827 2.176827 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.883474 2 6 0 0.000000 0.000000 0.763601 3 9 0 -1.154520 0.666562 -1.330982 4 9 0 -0.000000 -1.333125 -1.330982 5 9 0 1.154520 0.666562 -1.330982 6 9 0 0.000000 1.256792 1.324899 7 9 0 -1.088413 -0.628396 1.324899 8 9 0 1.088413 -0.628396 1.324899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6415594 1.6184665 1.6184665 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 120 basis functions, 224 primitive gaussians, 120 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8078593524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-03 NBF= 74 46 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 74 46 Initial guess from the checkpoint file: "CF3BF3_B3LYP_631Gdp_fopt.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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=41528666. 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) = -662.251610148 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0066 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 5 0.000000000 0.000000000 -0.000423209 2 6 0.000000000 0.000000000 0.000612754 3 9 -0.000000000 0.000104910 0.000155406 4 9 -0.000090855 -0.000052455 0.000155406 5 9 0.000090855 -0.000052455 0.000155406 6 9 -0.000131121 -0.000075703 -0.000218587 7 9 0.000131121 -0.000075703 -0.000218587 8 9 -0.000000000 0.000151405 -0.000218587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612754 RMS 0.000190630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248552 RMS 0.000156749 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-05 DEPred=-1.84D-05 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 7.0745D-01 3.2331D-02 Trust test= 8.60D-01 RLast= 1.08D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.07523 0.07523 0.09112 0.09112 Eigenvalues --- 0.19018 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27681 0.35724 0.40638 0.41887 0.41887 Eigenvalues --- 0.49130 0.55021 0.55021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.87715449D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87030 0.12970 Iteration 1 RMS(Cart)= 0.00075372 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.18D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11252 -0.00004 -0.00071 0.00063 -0.00008 3.11244 R2 2.65739 0.00005 0.00004 0.00014 0.00018 2.65757 R3 2.65739 0.00005 0.00004 0.00014 0.00018 2.65757 R4 2.65739 0.00005 0.00004 0.00014 0.00018 2.65757 R5 2.60109 -0.00023 0.00021 -0.00073 -0.00052 2.60057 R6 2.60109 -0.00023 0.00021 -0.00073 -0.00052 2.60057 R7 2.60109 -0.00023 0.00021 -0.00073 -0.00052 2.60057 A1 1.89466 -0.00025 -0.00030 -0.00045 -0.00074 1.89392 A2 1.89466 -0.00025 -0.00030 -0.00045 -0.00074 1.89392 A3 1.89466 -0.00025 -0.00030 -0.00045 -0.00074 1.89392 A4 1.92633 0.00024 0.00029 0.00043 0.00072 1.92705 A5 1.92633 0.00024 0.00029 0.00043 0.00072 1.92705 A6 1.92633 0.00024 0.00029 0.00043 0.00072 1.92705 A7 1.99083 -0.00015 -0.00034 -0.00005 -0.00039 1.99044 A8 1.99083 -0.00015 -0.00034 -0.00005 -0.00039 1.99044 A9 1.99083 -0.00015 -0.00034 -0.00005 -0.00039 1.99044 A10 1.82406 0.00018 0.00039 0.00006 0.00045 1.82451 A11 1.82406 0.00018 0.00039 0.00006 0.00045 1.82451 A12 1.82406 0.00018 0.00039 0.00006 0.00045 1.82451 D1 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D2 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 D6 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 -0.00000 -0.00000 1.04720 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 -0.00000 -0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001601 0.001800 YES RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-9.385808D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6471 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4062 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4062 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.4062 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.3764 -DE/DX = -0.0002 ! ! R6 R(2,7) 1.3764 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3764 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 108.5561 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 108.5561 -DE/DX = -0.0002 ! ! A3 A(2,1,5) 108.5561 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 110.3707 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 110.3707 -DE/DX = 0.0002 ! ! A6 A(4,1,5) 110.3707 -DE/DX = 0.0002 ! ! A7 A(1,2,6) 114.0661 -DE/DX = -0.0002 ! ! A8 A(1,2,7) 114.0661 -DE/DX = -0.0002 ! ! A9 A(1,2,8) 114.0661 -DE/DX = -0.0002 ! ! A10 A(6,2,7) 104.5107 -DE/DX = 0.0002 ! ! A11 A(6,2,8) 104.5107 -DE/DX = 0.0002 ! ! A12 A(7,2,8) 104.5107 -DE/DX = 0.0002 ! ! D1 D(3,1,2,6) -60.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) -60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 60.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.105731 2 6 0 0.000000 0.000000 1.541344 3 9 0 -0.000000 1.333125 -0.553239 4 9 0 -1.154520 -0.666562 -0.553239 5 9 0 1.154520 -0.666562 -0.553239 6 9 0 1.088413 0.628396 2.102642 7 9 0 -1.088414 0.628396 2.102642 8 9 0 0.000000 -1.256791 2.102642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.647075 0.000000 3 F 1.406231 2.482841 0.000000 4 F 1.406231 2.482841 2.309039 0.000000 5 F 1.406231 2.482841 2.309039 2.309039 0.000000 6 F 2.540951 1.376437 2.955501 3.709632 2.955501 7 F 2.540951 1.376437 2.955501 2.955501 3.709632 8 F 2.540951 1.376437 3.709632 2.955501 2.955501 6 7 8 6 F 0.000000 7 F 2.176827 0.000000 8 F 2.176827 2.176827 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.883474 2 6 0 0.000000 0.000000 0.763601 3 9 0 -1.154520 0.666562 -1.330982 4 9 0 -0.000000 -1.333125 -1.330982 5 9 0 1.154520 0.666562 -1.330982 6 9 0 0.000000 1.256792 1.324899 7 9 0 -1.088413 -0.628396 1.324899 8 9 0 1.088413 -0.628396 1.324899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6415594 1.6184665 1.6184665 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.52237 -24.52237 -24.52237 -24.44776 -24.44775 Alpha occ. eigenvalues -- -24.44775 -10.19031 -6.61875 -1.08878 -1.00550 Alpha occ. eigenvalues -- -1.00550 -0.97117 -0.93043 -0.93043 -0.49623 Alpha occ. eigenvalues -- -0.37861 -0.37087 -0.37087 -0.31543 -0.27385 Alpha occ. eigenvalues -- -0.27385 -0.25592 -0.25592 -0.22809 -0.21782 Alpha occ. eigenvalues -- -0.21782 -0.20063 -0.18922 -0.18922 -0.16193 Alpha occ. eigenvalues -- -0.16193 -0.14410 -0.10474 Alpha virt. eigenvalues -- 0.32451 0.32451 0.40617 0.44298 0.49566 Alpha virt. eigenvalues -- 0.50549 0.50549 0.62663 0.69354 0.69354 Alpha virt. eigenvalues -- 0.71356 0.77953 0.77953 0.78888 1.13661 Alpha virt. eigenvalues -- 1.21807 1.21807 1.22623 1.22623 1.28931 Alpha virt. eigenvalues -- 1.28931 1.33074 1.39031 1.48245 1.48245 Alpha virt. eigenvalues -- 1.49757 1.51242 1.51242 1.54513 1.55279 Alpha virt. eigenvalues -- 1.57238 1.57238 1.59072 1.59072 1.60694 Alpha virt. eigenvalues -- 1.64845 1.64845 1.79661 1.79661 1.83572 Alpha virt. eigenvalues -- 1.87506 1.87506 1.96915 1.96953 1.96953 Alpha virt. eigenvalues -- 2.02141 2.03949 2.03949 2.06562 2.07118 Alpha virt. eigenvalues -- 2.12525 2.12525 2.16547 2.16547 2.18796 Alpha virt. eigenvalues -- 2.18796 2.20330 2.21850 2.25468 2.25468 Alpha virt. eigenvalues -- 2.26562 2.40469 2.44953 2.44953 2.48598 Alpha virt. eigenvalues -- 2.50278 2.50278 2.73999 2.84220 2.84220 Alpha virt. eigenvalues -- 2.97280 2.98484 2.98484 3.13181 3.18140 Alpha virt. eigenvalues -- 3.18140 3.32659 3.32659 3.34540 3.84434 Alpha virt. eigenvalues -- 4.32984 4.32984 4.64964 4.90633 4.90633 Alpha virt. eigenvalues -- 5.17160 5.66712 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -24.52237 -24.52237 -24.52237 -24.44776 -24.44775 1 1 B 1S 0.00006 0.00000 0.00000 0.00001 0.00000 2 2S 0.00056 0.00000 0.00000 0.00092 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 4 2PY -0.00000 0.00001 0.00000 0.00000 -0.00085 5 2PZ 0.00008 0.00000 0.00000 -0.00045 -0.00000 6 3S -0.00227 -0.00000 0.00000 -0.00273 -0.00000 7 3PX 0.00000 0.00000 0.00060 0.00000 0.00000 8 3PY 0.00000 -0.00060 0.00000 -0.00000 0.00122 9 3PZ -0.00095 -0.00000 0.00000 0.00026 0.00000 10 4XX -0.00003 0.00002 0.00000 0.00050 -0.00034 11 4YY -0.00003 -0.00002 0.00000 0.00050 0.00034 12 4ZZ -0.00013 -0.00000 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 15 4YZ 0.00000 -0.00003 0.00000 -0.00000 0.00026 16 2 C 1S -0.00005 -0.00000 0.00000 0.00001 0.00000 17 2S -0.00005 -0.00000 0.00000 0.00010 0.00000 18 2PX 0.00000 0.00000 -0.00066 0.00000 0.00000 19 2PY -0.00000 0.00066 0.00000 -0.00000 0.00002 20 2PZ 0.00055 0.00000 0.00000 -0.00007 -0.00000 21 3S 0.00052 0.00000 0.00000 0.00019 0.00000 22 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 23 3PY 0.00000 -0.00012 0.00000 -0.00000 0.00001 24 3PZ -0.00093 -0.00000 0.00000 -0.00016 -0.00000 25 4XX 0.00045 -0.00026 0.00000 0.00001 0.00002 26 4YY 0.00045 0.00026 0.00000 0.00001 -0.00002 27 4ZZ 0.00026 0.00000 0.00000 0.00001 0.00000 28 4XY 0.00000 0.00000 0.00031 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00031 0.00000 0.00000 30 4YZ -0.00000 0.00031 0.00000 0.00000 -0.00004 31 3 F 1S -0.00006 -0.00002 -0.00004 0.57325 -0.40535 32 2S -0.00026 -0.00013 -0.00023 0.01111 -0.00781 33 2PX -0.00001 -0.00002 -0.00000 0.00025 -0.00014 34 2PY 0.00001 -0.00001 0.00002 -0.00015 0.00011 35 2PZ -0.00003 -0.00000 -0.00000 0.00010 -0.00006 36 3S 0.00094 0.00046 0.00080 0.00971 -0.00679 37 3PX 0.00011 0.00009 0.00001 -0.00022 0.00004 38 3PY -0.00006 0.00009 -0.00009 0.00013 -0.00016 39 3PZ 0.00017 0.00003 0.00005 -0.00008 0.00001 40 4XX -0.00017 -0.00008 -0.00018 -0.00509 0.00358 41 4YY -0.00016 -0.00011 -0.00015 -0.00492 0.00339 42 4ZZ -0.00017 -0.00009 -0.00015 -0.00480 0.00345 43 4XY 0.00001 0.00002 0.00001 0.00017 -0.00005 44 4XZ 0.00001 0.00001 0.00000 -0.00011 0.00003 45 4YZ -0.00001 0.00000 -0.00001 0.00006 -0.00007 46 4 F 1S -0.00006 0.00005 0.00000 0.57325 0.81070 47 2S -0.00026 0.00026 0.00000 0.01111 0.01562 48 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 49 2PY -0.00002 0.00001 0.00000 0.00029 0.00035 50 2PZ -0.00003 0.00000 0.00000 0.00010 0.00012 51 3S 0.00094 -0.00093 0.00000 0.00971 0.01358 52 3PX 0.00000 0.00000 -0.00014 0.00000 0.00000 53 3PY 0.00012 -0.00006 0.00000 -0.00026 -0.00022 54 3PZ 0.00017 -0.00006 0.00000 -0.00008 -0.00003 55 4XX -0.00015 0.00017 0.00000 -0.00484 -0.00681 56 4YY -0.00018 0.00020 0.00000 -0.00518 -0.00714 57 4ZZ -0.00017 0.00017 0.00000 -0.00480 -0.00690 58 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 60 4YZ 0.00001 -0.00001 0.00000 -0.00012 -0.00013 61 5 F 1S -0.00006 -0.00002 0.00004 0.57325 -0.40535 62 2S -0.00026 -0.00013 0.00023 0.01111 -0.00781 63 2PX 0.00001 0.00002 -0.00000 -0.00025 0.00014 64 2PY 0.00001 -0.00001 -0.00002 -0.00015 0.00011 65 2PZ -0.00003 -0.00000 0.00000 0.00010 -0.00006 66 3S 0.00094 0.00046 -0.00080 0.00971 -0.00679 67 3PX -0.00011 -0.00009 0.00001 0.00022 -0.00004 68 3PY -0.00006 0.00009 0.00009 0.00013 -0.00016 69 3PZ 0.00017 0.00003 -0.00005 -0.00008 0.00001 70 4XX -0.00017 -0.00008 0.00018 -0.00509 0.00358 71 4YY -0.00016 -0.00011 0.00015 -0.00492 0.00339 72 4ZZ -0.00017 -0.00009 0.00015 -0.00480 0.00345 73 4XY -0.00001 -0.00002 0.00001 -0.00017 0.00005 74 4XZ -0.00001 -0.00001 0.00000 0.00011 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00006 -0.00007 76 6 F 1S 0.57330 0.81078 0.00000 0.00000 0.00003 77 2S 0.01141 0.01603 0.00000 -0.00007 0.00016 78 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 79 2PY -0.00036 -0.00048 0.00000 0.00000 -0.00001 80 2PZ -0.00013 -0.00019 0.00000 0.00001 -0.00003 81 3S 0.00865 0.01222 0.00000 0.00021 -0.00051 82 3PX 0.00000 0.00000 0.00013 0.00000 0.00000 83 3PY 0.00036 0.00024 0.00000 -0.00002 0.00001 84 3PZ 0.00009 0.00011 0.00000 -0.00005 0.00012 85 4XX -0.00467 -0.00652 0.00000 -0.00004 0.00013 86 4YY -0.00495 -0.00678 0.00000 -0.00005 0.00014 87 4ZZ -0.00462 -0.00660 0.00000 -0.00001 0.00009 88 4XY 0.00000 0.00000 -0.00013 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 90 4YZ -0.00013 -0.00016 0.00000 -0.00000 -0.00000 91 7 F 1S 0.57330 -0.40539 0.70215 0.00000 -0.00001 92 2S 0.01141 -0.00802 0.01389 -0.00007 -0.00008 93 2PX 0.00031 -0.00021 0.00036 -0.00000 -0.00000 94 2PY 0.00018 -0.00011 0.00021 -0.00000 -0.00000 95 2PZ -0.00013 0.00010 -0.00016 0.00001 0.00002 96 3S 0.00865 -0.00611 0.01058 0.00021 0.00025 97 3PX -0.00031 0.00016 -0.00015 0.00001 0.00001 98 3PY -0.00018 -0.00004 -0.00016 0.00001 -0.00001 99 3PZ 0.00009 -0.00005 0.00009 -0.00005 -0.00006 100 4XX -0.00488 0.00344 -0.00577 -0.00005 -0.00007 101 4YY -0.00474 0.00321 -0.00575 -0.00004 -0.00007 102 4ZZ -0.00462 0.00330 -0.00572 -0.00001 -0.00005 103 4XY -0.00014 0.00001 -0.00015 -0.00000 -0.00000 104 4XZ 0.00012 -0.00006 0.00013 0.00000 -0.00001 105 4YZ 0.00007 -0.00006 0.00006 0.00000 0.00001 106 8 F 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-0.00621 4 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 5 2PZ 0.00000 0.00008 -0.00098 0.01319 0.00000 6 3S 0.00000 0.00693 -0.00790 0.02010 0.00000 7 3PX 0.00122 0.00000 0.00000 0.00000 -0.01131 8 3PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 9 3PZ 0.00000 0.00295 -0.00143 0.00987 0.00000 10 4XX 0.00000 -0.00002 -0.00740 0.00013 0.00000 11 4YY 0.00000 -0.00002 -0.00740 0.00013 0.00000 12 4ZZ 0.00000 0.00009 -0.00833 0.00911 0.00000 13 4XY -0.00040 0.00000 0.00000 0.00000 -0.00051 14 4XZ 0.00026 0.00000 0.00000 0.00000 -0.00147 15 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.99329 -0.00010 -0.09058 0.00000 17 2S 0.00000 0.04681 0.00023 0.18098 0.00000 18 2PX 0.00002 0.00000 0.00000 0.00000 -0.12760 19 2PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 20 2PZ 0.00000 0.00247 0.00003 0.07084 0.00000 21 3S 0.00000 -0.01117 -0.00055 0.00024 0.00000 22 3PX 0.00001 0.00000 0.00000 0.00000 0.00422 23 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00284 0.00169 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3PX -0.00473 -0.01822 -0.00000 0.00000 0.00028 113 3PY 0.00000 0.00000 0.00010 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00057 0.00000 115 4XX -0.00013 0.00028 0.00000 0.00000 0.00003 116 4YY 0.00003 -0.00003 0.00000 0.00000 -0.00000 117 4ZZ 0.00001 -0.00006 0.00000 0.00000 -0.00000 118 4XY -0.00000 -0.00000 0.00008 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00004 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 101 102 103 104 105 101 4YY 0.00147 102 4ZZ 0.00025 0.00117 103 4XY -0.00000 0.00000 0.00085 104 4XZ 0.00000 0.00000 0.00000 0.00077 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 106 8 F 1S -0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 108 2PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 109 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 111 3S 0.00003 0.00001 -0.00000 0.00000 0.00000 112 3PX -0.00003 -0.00006 -0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00004 -0.00000 115 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 116 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 117 4ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 118 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 107 108 109 110 106 8 F 1S 2.08581 107 2S -0.05103 0.54491 108 2PX 0.00000 0.00000 0.74027 109 2PY 0.00000 0.00000 0.00000 0.82574 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.83891 111 3S -0.04113 0.43910 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.24472 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.28111 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.28994 115 4XX -0.00048 0.00516 0.00000 0.00000 0.00000 116 4YY -0.00043 0.00316 0.00000 0.00000 0.00000 117 4ZZ -0.00042 0.00252 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.69909 112 3PX 0.00000 0.32790 113 3PY 0.00000 0.00000 0.38543 114 3PZ 0.00000 0.00000 0.00000 0.40391 115 4XX 0.00122 0.00000 0.00000 0.00000 0.00290 116 4YY -0.00023 0.00000 0.00000 0.00000 0.00032 117 4ZZ -0.00091 0.00000 0.00000 0.00000 0.00028 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00147 117 4ZZ 0.00025 0.00117 118 4XY 0.00000 0.00000 0.00085 119 4XZ 0.00000 0.00000 0.00000 0.00077 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00037 Gross orbital populations: 1 1 1 B 1S 1.99134 2 2S 0.52189 3 2PX 0.41854 4 2PY 0.41854 5 2PZ 0.51976 6 3S 0.02262 7 3PX 0.13977 8 3PY 0.13977 9 3PZ 0.17656 10 4XX 0.01792 11 4YY 0.01792 12 4ZZ 0.02194 13 4XY 0.04361 14 4XZ 0.02451 15 4YZ 0.02451 16 2 C 1S 1.99232 17 2S 0.74625 18 2PX 0.48034 19 2PY 0.48034 20 2PZ 0.79525 21 3S 0.40755 22 3PX 0.10858 23 3PY 0.10858 24 3PZ 0.21199 25 4XX 0.00216 26 4YY 0.00216 27 4ZZ 0.00065 28 4XY 0.02936 29 4XZ 0.02292 30 4YZ 0.02292 31 3 F 1S 1.99297 32 2S 0.93944 33 2PX 1.07124 34 2PY 1.12692 35 2PZ 1.13642 36 3S 0.93320 37 3PX 0.66324 38 3PY 0.71227 39 3PZ 0.72978 40 4XX 0.02366 41 4YY 0.01479 42 4ZZ 0.01285 43 4XY 0.00255 44 4XZ 0.00200 45 4YZ 0.00089 46 4 F 1S 1.99297 47 2S 0.93944 48 2PX 1.15476 49 2PY 1.04340 50 2PZ 1.13642 51 3S 0.93320 52 3PX 0.73679 53 3PY 0.63872 54 3PZ 0.72978 55 4XX 0.01072 56 4YY 0.02846 57 4ZZ 0.01285 58 4XY 0.00182 59 4XZ 0.00033 60 4YZ 0.00255 61 5 F 1S 1.99297 62 2S 0.93944 63 2PX 1.07124 64 2PY 1.12692 65 2PZ 1.13642 66 3S 0.93320 67 3PX 0.66324 68 3PY 0.71227 69 3PZ 0.72978 70 4XX 0.02366 71 4YY 0.01479 72 4ZZ 0.01285 73 4XY 0.00255 74 4XZ 0.00200 75 4YZ 0.00089 76 6 F 1S 1.99325 77 2S 0.94115 78 2PX 1.18044 79 2PY 0.98853 80 2PZ 1.14633 81 3S 0.98627 82 3PX 0.73596 83 3PY 0.60026 84 3PZ 0.71332 85 4XX 0.00534 86 4YY 0.02666 87 4ZZ 0.00862 88 4XY 0.00262 89 4XZ 0.00057 90 4YZ 0.00493 91 7 F 1S 1.99325 92 2S 0.94115 93 2PX 1.03651 94 2PY 1.13246 95 2PZ 1.14633 96 3S 0.98627 97 3PX 0.63419 98 3PY 0.70204 99 3PZ 0.71332 100 4XX 0.02056 101 4YY 0.00990 102 4ZZ 0.00862 103 4XY 0.00416 104 4XZ 0.00384 105 4YZ 0.00166 106 8 F 1S 1.99325 107 2S 0.94115 108 2PX 1.03651 109 2PY 1.13246 110 2PZ 1.14633 111 3S 0.98627 112 3PX 0.63419 113 3PY 0.70204 114 3PZ 0.71332 115 4XX 0.02056 116 4YY 0.00990 117 4ZZ 0.00862 118 4XY 0.00416 119 4XZ 0.00384 120 4YZ 0.00166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.286966 0.136757 0.352296 0.352296 0.352296 0.006199 2 C 0.136757 4.782261 -0.028605 -0.028605 -0.028605 0.192729 3 F 0.352296 -0.028605 9.088967 -0.024815 -0.024815 -0.000472 4 F 0.352296 -0.028605 -0.024815 9.088967 -0.024815 0.000130 5 F 0.352296 -0.028605 -0.024815 -0.024815 9.088967 -0.000472 6 F 0.006199 0.192729 -0.000472 0.000130 -0.000472 9.205781 7 F 0.006199 0.192729 -0.000472 -0.000472 0.000130 -0.034821 8 F 0.006199 0.192729 0.000130 -0.000472 -0.000472 -0.034821 7 8 1 B 0.006199 0.006199 2 C 0.192729 0.192729 3 F -0.000472 0.000130 4 F -0.000472 -0.000472 5 F 0.000130 -0.000472 6 F -0.034821 -0.034821 7 F 9.205781 -0.034821 8 F -0.034821 9.205781 Mulliken charges: 1 1 B 0.500792 2 C 0.588611 3 F -0.362214 4 F -0.362214 5 F -0.362214 6 F -0.334253 7 F -0.334253 8 F -0.334253 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.500792 2 C 0.588611 3 F -0.362214 4 F -0.362214 5 F -0.362214 6 F -0.334253 7 F -0.334253 8 F -0.334253 Electronic spatial extent (au): = 796.5861 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2547 Tot= 2.2547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1217 YY= -46.1217 ZZ= -50.9309 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6031 YY= 1.6031 ZZ= -3.2062 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2781 ZZZ= 7.8108 XYY= 0.0000 XXY= -1.2781 XXZ= 4.0461 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.0461 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.4515 YYYY= -179.4515 ZZZZ= -398.3810 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -5.3934 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8172 XXZZ= -103.4693 YYZZ= -103.4693 XXYZ= 5.3934 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.218078593524D+02 E-N=-2.434948081245D+03 KE= 6.579109176830D+02 Symmetry A' KE= 4.434313898884D+02 Symmetry A" KE= 2.144795277946D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.522372 37.081714 2 (E)--O -24.522370 37.082833 3 (E)--O -24.522370 37.082833 4 (A1)--O -24.447758 37.079059 5 (E)--O -24.447753 37.080032 6 (E)--O -24.447753 37.080032 7 (A1)--O -10.190310 15.898851 8 (A1)--O -6.618752 10.805574 9 (A1)--O -1.088778 3.303630 10 (E)--O -1.005496 3.857604 11 (E)--O -1.005496 3.857604 12 (A1)--O -0.971166 3.550253 13 (E)--O -0.930433 3.851857 14 (E)--O -0.930433 3.851857 15 (A1)--O -0.496235 2.884655 16 (A1)--O -0.378608 2.214150 17 (E)--O -0.370867 2.793031 18 (E)--O -0.370867 2.793031 19 (A1)--O -0.315429 2.766592 20 (E)--O -0.273850 2.816126 21 (E)--O -0.273850 2.816126 22 (E)--O -0.255921 3.127078 23 (E)--O -0.255921 3.127078 24 (A1)--O -0.228085 2.861271 25 (E)--O -0.217819 3.359308 26 (E)--O -0.217819 3.359308 27 (A2)--O -0.200631 3.504678 28 (E)--O -0.189219 3.077670 29 (E)--O -0.189219 3.077670 30 (E)--O -0.161929 3.286864 31 (E)--O -0.161929 3.286864 32 (A2)--O -0.144104 3.402683 33 (A1)--O -0.104739 2.937545 34 (E)--V 0.324512 2.827989 35 (E)--V 0.324512 2.827989 36 (A1)--V 0.406174 4.109229 37 (A1)--V 0.442979 2.197797 38 (A1)--V 0.495658 2.196379 39 (E)--V 0.505490 2.383059 40 (E)--V 0.505490 2.383059 41 (A1)--V 0.626627 2.227681 42 (E)--V 0.693537 2.484979 43 (E)--V 0.693537 2.484979 44 (A1)--V 0.713559 2.933818 45 (E)--V 0.779534 2.419903 46 (E)--V 0.779534 2.419903 47 (A1)--V 0.788878 2.507287 48 (A1)--V 1.136607 2.567149 49 (E)--V 1.218070 3.503399 50 (E)--V 1.218070 3.503399 51 (E)--V 1.226233 3.661326 52 (E)--V 1.226233 3.661326 53 (E)--V 1.289307 3.756383 54 (E)--V 1.289307 3.756383 55 (A1)--V 1.330739 3.686026 56 (A1)--V 1.390307 3.401260 57 (E)--V 1.482447 4.308419 58 (E)--V 1.482447 4.308419 59 (A2)--V 1.497574 4.488146 60 (E)--V 1.512424 3.429336 61 (E)--V 1.512424 3.429336 62 (A1)--V 1.545135 3.761611 63 (A2)--V 1.552791 4.557942 64 (E)--V 1.572379 3.433065 65 (E)--V 1.572379 3.433065 66 (E)--V 1.590715 3.207348 67 (E)--V 1.590715 3.207348 68 (A1)--V 1.606936 3.491015 69 (E)--V 1.648449 3.349380 70 (E)--V 1.648449 3.349380 71 (E)--V 1.796610 3.253114 72 (E)--V 1.796610 3.253114 73 (A1)--V 1.835718 3.891391 74 (E)--V 1.875064 3.795780 75 (E)--V 1.875064 3.795780 76 (A1)--V 1.969153 3.188495 77 (E)--V 1.969529 3.145200 78 (E)--V 1.969529 3.145200 79 (A2)--V 2.021411 2.852754 80 (E)--V 2.039489 2.883619 81 (E)--V 2.039489 2.883619 82 (A2)--V 2.065621 2.836553 83 (A1)--V 2.071177 3.473697 84 (E)--V 2.125251 3.431002 85 (E)--V 2.125251 3.431002 86 (E)--V 2.165471 3.268159 87 (E)--V 2.165471 3.268159 88 (E)--V 2.187964 3.380021 89 (E)--V 2.187964 3.380021 90 (A2)--V 2.203303 3.204919 91 (A1)--V 2.218503 3.506381 92 (E)--V 2.254684 4.196814 93 (E)--V 2.254684 4.196814 94 (A2)--V 2.265616 3.430265 95 (A1)--V 2.404691 3.754789 96 (E)--V 2.449531 3.849314 97 (E)--V 2.449531 3.849314 98 (A1)--V 2.485982 3.874858 99 (E)--V 2.502775 3.948115 100 (E)--V 2.502775 3.948115 101 (A1)--V 2.739991 3.991509 102 (E)--V 2.842200 4.184882 103 (E)--V 2.842200 4.184882 104 (A1)--V 2.972800 4.905771 105 (E)--V 2.984841 4.183427 106 (E)--V 2.984841 4.183427 107 (A1)--V 3.131812 5.820036 108 (E)--V 3.181402 5.235653 109 (E)--V 3.181402 5.235653 110 (E)--V 3.326593 5.809861 111 (E)--V 3.326593 5.809861 112 (A1)--V 3.345404 5.933405 113 (A1)--V 3.844335 7.856429 114 (E)--V 4.329842 11.543485 115 (E)--V 4.329842 11.543485 116 (A1)--V 4.649641 10.149812 117 (E)--V 4.906328 12.708842 118 (E)--V 4.906328 12.708842 119 (A1)--V 5.171597 13.507930 120 (A1)--V 5.667121 14.836307 Total kinetic energy from orbitals= 6.579109176830D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CF3BF3_B3LYP_631Gdp_fopt Storage needed: 43764 in NPA, 58039 in NBO (3892313712 available) GSVD: LWork= 6720 too small for GESVD, short by 8100 words or 8100 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99929 -6.56418 2 B 1 S Val( 2S) 0.51127 0.29102 3 B 1 S Ryd( 3S) 0.00317 1.43148 4 B 1 S Ryd( 4S) 0.00047 2.82119 5 B 1 px Val( 2p) 0.36473 0.33677 6 B 1 px Ryd( 3p) 0.01649 0.71957 7 B 1 py Val( 2p) 0.36473 0.33677 8 B 1 py Ryd( 3p) 0.01649 0.71957 9 B 1 pz Val( 2p) 0.56324 0.28881 10 B 1 pz Ryd( 3p) 0.01386 0.70011 11 B 1 dxy Ryd( 3d) 0.00226 2.13902 12 B 1 dxz Ryd( 3d) 0.00136 2.06417 13 B 1 dyz Ryd( 3d) 0.00136 2.06417 14 B 1 dx2y2 Ryd( 3d) 0.00226 2.13902 15 B 1 dz2 Ryd( 3d) 0.00239 2.18848 16 C 2 S Cor( 1S) 1.99914 -10.11743 17 C 2 S Val( 2S) 1.03082 -0.13391 18 C 2 S Ryd( 3S) 0.00895 1.42421 19 C 2 S Ryd( 4S) 0.00059 4.44251 20 C 2 px Val( 2p) 0.52921 0.11199 21 C 2 px Ryd( 3p) 0.01490 0.88498 22 C 2 py Val( 2p) 0.52921 0.11199 23 C 2 py Ryd( 3p) 0.01490 0.88498 24 C 2 pz Val( 2p) 1.05987 0.04182 25 C 2 pz Ryd( 3p) 0.01162 0.96482 26 C 2 dxy Ryd( 3d) 0.00329 2.46997 27 C 2 dxz Ryd( 3d) 0.00290 2.47732 28 C 2 dyz Ryd( 3d) 0.00290 2.47732 29 C 2 dx2y2 Ryd( 3d) 0.00329 2.46997 30 C 2 dz2 Ryd( 3d) 0.00219 2.45821 31 F 3 S Cor( 1S) 1.99996 -24.17578 32 F 3 S Val( 2S) 1.86059 -1.05776 33 F 3 S Ryd( 3S) 0.00079 2.27155 34 F 3 S Ryd( 4S) 0.00012 4.40048 35 F 3 px Val( 2p) 1.86070 -0.18976 36 F 3 px Ryd( 3p) 0.00015 1.91498 37 F 3 py Val( 2p) 1.91278 -0.17070 38 F 3 py Ryd( 3p) 0.00010 1.76445 39 F 3 pz Val( 2p) 1.92687 -0.16631 40 F 3 pz Ryd( 3p) 0.00013 1.83605 41 F 3 dxy Ryd( 3d) 0.00134 2.43885 42 F 3 dxz Ryd( 3d) 0.00103 2.30790 43 F 3 dyz Ryd( 3d) 0.00047 2.17259 44 F 3 dx2y2 Ryd( 3d) 0.00109 2.32009 45 F 3 dz2 Ryd( 3d) 0.00062 2.27140 46 F 4 S Cor( 1S) 1.99996 -24.17578 47 F 4 S Val( 2S) 1.86059 -1.05776 48 F 4 S Ryd( 3S) 0.00079 2.27155 49 F 4 S Ryd( 4S) 0.00012 4.40048 50 F 4 px Val( 2p) 1.93881 -0.16116 51 F 4 px Ryd( 3p) 0.00008 1.68918 52 F 4 py Val( 2p) 1.83467 -0.19930 53 F 4 py Ryd( 3p) 0.00018 1.99025 54 F 4 pz Val( 2p) 1.92687 -0.16631 55 F 4 pz Ryd( 3p) 0.00013 1.83605 56 F 4 dxy Ryd( 3d) 0.00097 2.26072 57 F 4 dxz Ryd( 3d) 0.00019 2.10494 58 F 4 dyz Ryd( 3d) 0.00131 2.37556 59 F 4 dx2y2 Ryd( 3d) 0.00146 2.49822 60 F 4 dz2 Ryd( 3d) 0.00062 2.27140 61 F 5 S Cor( 1S) 1.99996 -24.17578 62 F 5 S Val( 2S) 1.86059 -1.05776 63 F 5 S Ryd( 3S) 0.00079 2.27155 64 F 5 S Ryd( 4S) 0.00012 4.40048 65 F 5 px Val( 2p) 1.86070 -0.18976 66 F 5 px Ryd( 3p) 0.00015 1.91498 67 F 5 py Val( 2p) 1.91278 -0.17070 68 F 5 py Ryd( 3p) 0.00010 1.76445 69 F 5 pz Val( 2p) 1.92687 -0.16631 70 F 5 pz Ryd( 3p) 0.00013 1.83605 71 F 5 dxy Ryd( 3d) 0.00134 2.43885 72 F 5 dxz Ryd( 3d) 0.00103 2.30790 73 F 5 dyz Ryd( 3d) 0.00047 2.17259 74 F 5 dx2y2 Ryd( 3d) 0.00109 2.32009 75 F 5 dz2 Ryd( 3d) 0.00062 2.27140 76 F 6 S Cor( 1S) 1.99994 -24.26540 77 F 6 S Val( 2S) 1.85375 -1.10010 78 F 6 S Ryd( 3S) 0.00075 2.41009 79 F 6 S Ryd( 4S) 0.00014 3.49538 80 F 6 px Val( 2p) 1.93800 -0.22546 81 F 6 px Ryd( 3p) 0.00024 1.50996 82 F 6 py Val( 2p) 1.70608 -0.24418 83 F 6 py Ryd( 3p) 0.00016 1.82918 84 F 6 pz Val( 2p) 1.90357 -0.22937 85 F 6 pz Ryd( 3p) 0.00103 1.59896 86 F 6 dxy Ryd( 3d) 0.00107 2.19148 87 F 6 dxz Ryd( 3d) 0.00018 2.12942 88 F 6 dyz Ryd( 3d) 0.00107 2.51068 89 F 6 dx2y2 Ryd( 3d) 0.00092 2.61599 90 F 6 dz2 Ryd( 3d) 0.00064 2.18740 91 F 7 S Cor( 1S) 1.99994 -24.26540 92 F 7 S Val( 2S) 1.85375 -1.10010 93 F 7 S Ryd( 3S) 0.00075 2.41009 94 F 7 S Ryd( 4S) 0.00014 3.49538 95 F 7 px Val( 2p) 1.76406 -0.23950 96 F 7 px Ryd( 3p) 0.00018 1.74938 97 F 7 py Val( 2p) 1.88002 -0.23014 98 F 7 py Ryd( 3p) 0.00022 1.58976 99 F 7 pz Val( 2p) 1.90357 -0.22937 100 F 7 pz Ryd( 3p) 0.00103 1.59896 101 F 7 dxy Ryd( 3d) 0.00095 2.50987 102 F 7 dxz Ryd( 3d) 0.00085 2.41537 103 F 7 dyz Ryd( 3d) 0.00041 2.22474 104 F 7 dx2y2 Ryd( 3d) 0.00103 2.29761 105 F 7 dz2 Ryd( 3d) 0.00064 2.18740 106 F 8 S Cor( 1S) 1.99994 -24.26540 107 F 8 S Val( 2S) 1.85375 -1.10010 108 F 8 S Ryd( 3S) 0.00075 2.41009 109 F 8 S Ryd( 4S) 0.00014 3.49538 110 F 8 px Val( 2p) 1.76406 -0.23950 111 F 8 px Ryd( 3p) 0.00018 1.74938 112 F 8 py Val( 2p) 1.88002 -0.23014 113 F 8 py Ryd( 3p) 0.00022 1.58976 114 F 8 pz Val( 2p) 1.90357 -0.22937 115 F 8 pz Ryd( 3p) 0.00103 1.59896 116 F 8 dxy Ryd( 3d) 0.00095 2.50987 117 F 8 dxz Ryd( 3d) 0.00085 2.41537 118 F 8 dyz Ryd( 3d) 0.00041 2.22474 119 F 8 dx2y2 Ryd( 3d) 0.00103 2.29761 120 F 8 dz2 Ryd( 3d) 0.00064 2.18740 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.13664 1.99929 1.80396 0.06011 3.86336 C 2 0.78620 1.99914 3.14912 0.06553 5.21380 F 3 -0.56673 1.99996 7.56093 0.00584 9.56673 F 4 -0.56673 1.99996 7.56093 0.00584 9.56673 F 5 -0.56673 1.99996 7.56093 0.00584 9.56673 F 6 -0.40755 1.99994 7.40141 0.00620 9.40755 F 7 -0.40755 1.99994 7.40141 0.00620 9.40755 F 8 -0.40755 1.99994 7.40141 0.00620 9.40755 ======================================================================= * Total * -1.00000 15.99813 49.84011 0.16176 66.00000 Natural Population -------------------------------------------------------- Core 15.99813 ( 99.9883% of 16) Valence 49.84011 ( 99.6802% of 50) Natural Minimal Basis 65.83824 ( 99.7549% of 66) Natural Rydberg Basis 0.16176 ( 0.2451% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.51)2p( 1.29)3p( 0.05)3d( 0.01) C 2 [core]2S( 1.03)2p( 2.12)3S( 0.01)3p( 0.04)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.70) F 4 [core]2S( 1.86)2p( 5.70) F 5 [core]2S( 1.86)2p( 5.70) F 6 [core]2S( 1.85)2p( 5.55) F 7 [core]2S( 1.85)2p( 5.55) F 8 [core]2S( 1.85)2p( 5.55) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 65.22575 0.77425 8 7 0 18 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99815 ( 99.988% of 16) Valence Lewis 49.22760 ( 98.455% of 50) ================== ============================ Total Lewis 65.22575 ( 98.827% of 66) ----------------------------------------------------- Valence non-Lewis 0.63816 ( 0.967% of 66) Rydberg non-Lewis 0.13609 ( 0.206% of 66) ================== ============================ Total non-Lewis 0.77425 ( 1.173% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) B 1 - C 2 ( 29.32%) 0.5415* B 1 s( 27.46%)p 2.63( 72.33%)d 0.01( 0.21%) 0.0001 0.5238 0.0054 0.0130 -0.0000 -0.0000 0.0000 0.0000 0.8483 0.0617 -0.0000 0.0000 -0.0000 0.0000 0.0459 ( 70.68%) 0.8407* C 2 s( 41.89%)p 1.39( 58.09%)d 0.00( 0.02%) 0.0000 0.6461 0.0388 0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.7617 0.0273 0.0000 -0.0000 0.0000 -0.0000 0.0133 2. (1.99408) BD ( 1) B 1 - F 3 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.7039 -0.0460 0.4064 0.0265 -0.3009 -0.0213 -0.0430 0.0241 -0.0139 0.0248 -0.0207 ( 84.27%) 0.9180* F 3 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.6131 -0.0052 -0.3540 0.0030 0.2482 0.0005 -0.0220 0.0157 -0.0091 0.0127 -0.0109 3. (1.99408) BD ( 1) B 1 - F 4 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.0000 -0.0000 -0.8128 -0.0531 -0.3009 -0.0213 -0.0000 0.0000 0.0278 -0.0496 -0.0207 ( 84.27%) 0.9180* F 4 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.0000 0.0000 0.7080 -0.0060 0.2482 0.0005 0.0000 0.0000 0.0181 -0.0254 -0.0109 4. (1.99408) BD ( 1) B 1 - F 5 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 0.7039 0.0460 0.4064 0.0265 -0.3009 -0.0213 0.0430 -0.0241 -0.0139 0.0248 -0.0207 ( 84.27%) 0.9180* F 5 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 -0.6131 0.0052 -0.3540 0.0030 0.2482 0.0005 0.0220 -0.0157 -0.0091 0.0127 -0.0109 5. (1.99397) BD ( 1) C 2 - F 6 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) 0.0001 -0.4391 0.0427 0.0074 0.0000 0.0000 -0.8119 -0.0556 -0.3711 -0.0289 -0.0000 0.0000 -0.0475 0.0464 0.0101 ( 74.95%) 0.8658* F 6 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) -0.0000 -0.5374 0.0046 0.0030 0.0000 0.0000 0.7666 -0.0016 0.3502 0.0002 0.0000 0.0000 -0.0171 0.0210 0.0089 6. (1.99397) BD ( 1) C 2 - F 7 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 -0.7031 -0.0482 -0.4059 -0.0278 0.3711 0.0289 0.0402 -0.0412 -0.0238 0.0232 -0.0101 ( 74.95%) 0.8658* F 7 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 0.6639 -0.0014 0.3833 -0.0008 -0.3502 -0.0002 0.0182 -0.0148 -0.0086 0.0105 -0.0089 7. (1.99397) BD ( 1) C 2 - F 8 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 0.7031 0.0482 -0.4059 -0.0278 0.3711 0.0289 -0.0402 0.0412 -0.0238 0.0232 -0.0101 ( 74.95%) 0.8658* F 8 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 -0.6639 0.0014 0.3833 -0.0008 -0.3502 -0.0002 -0.0182 0.0148 -0.0086 0.0105 -0.0089 8. (1.99930) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 9. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 11. (1.99996) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 13. (1.99994) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 15. (1.99994) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99028) LP ( 1) F 3 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 -0.5500 0.0007 0.3176 -0.0004 -0.1827 -0.0004 0.0089 -0.0057 0.0033 -0.0051 0.0048 17. (1.94195) LP ( 2) F 3 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 0.2659 0.0004 -0.1535 -0.0003 -0.9510 -0.0021 -0.0070 -0.0157 0.0091 0.0041 -0.0124 18. (1.93988) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 -0.0000 0.4999 0.0009 0.8658 0.0015 0.0000 -0.0000 0.0108 0.0046 0.0079 0.0187 0.0000 19. (1.99028) LP ( 1) F 4 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 0.0000 0.0000 -0.6351 0.0008 -0.1827 -0.0004 0.0000 0.0000 -0.0066 0.0102 0.0048 20. (1.94195) LP ( 2) F 4 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 -0.0000 -0.0000 0.3070 0.0005 -0.9510 -0.0021 -0.0000 -0.0000 -0.0181 -0.0081 -0.0124 21. (1.93988) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0216 0.0091 0.0000 0.0000 0.0000 22. (1.99028) LP ( 1) F 5 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 0.5500 -0.0007 0.3176 -0.0004 -0.1827 -0.0004 -0.0089 0.0057 0.0033 -0.0051 0.0048 23. (1.94195) LP ( 2) F 5 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 -0.2659 -0.0004 -0.1535 -0.0003 -0.9510 -0.0021 0.0070 0.0157 0.0091 0.0041 -0.0124 24. (1.93988) LP ( 3) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0000 -0.0000 -0.4999 -0.0009 0.8658 0.0015 0.0000 -0.0000 -0.0108 -0.0046 0.0079 0.0187 0.0000 25. (1.98987) LP ( 1) F 6 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 0.0000 0.0000 0.4809 -0.0017 0.2405 -0.0004 0.0000 0.0000 -0.0025 0.0033 0.0013 26. (1.95637) LP ( 2) F 6 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 -0.0000 -0.0000 0.4246 0.0006 -0.9050 -0.0011 -0.0000 -0.0000 0.0155 0.0089 0.0128 27. (1.93907) LP ( 3) F 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0091 0.0000 0.0000 0.0000 28. (1.98987) LP ( 1) F 7 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 -0.4165 0.0015 -0.2405 0.0008 0.2405 -0.0004 -0.0029 0.0021 0.0012 -0.0017 0.0013 29. (1.95637) LP ( 2) F 7 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 -0.3677 -0.0005 -0.2123 -0.0003 -0.9050 -0.0011 -0.0077 -0.0134 -0.0077 -0.0044 0.0128 30. (1.93907) LP ( 3) F 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 0.0000 0.0000 -0.4999 0.0002 0.8658 -0.0003 -0.0000 0.0000 0.0108 0.0045 -0.0079 -0.0187 -0.0000 31. (1.98987) LP ( 1) F 8 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 0.4165 -0.0015 -0.2405 0.0008 0.2405 -0.0004 0.0029 -0.0021 0.0012 -0.0017 0.0013 32. (1.95637) LP ( 2) F 8 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 0.3677 0.0005 -0.2123 -0.0003 -0.9050 -0.0011 0.0077 0.0134 -0.0077 -0.0044 0.0128 33. (1.93907) LP ( 3) F 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 0.4999 -0.0002 0.8658 -0.0003 -0.0000 0.0000 -0.0108 -0.0045 -0.0079 -0.0187 -0.0000 34. (0.01989) RY*( 1) B 1 s( 0.00%)p 1.00( 92.88%)d 0.08( 7.12%) 0.0000 -0.0000 -0.0000 0.0000 -0.0808 0.9604 -0.0000 -0.0000 0.0000 -0.0000 0.2583 -0.0669 -0.0000 0.0000 -0.0000 35. (0.01989) RY*( 2) B 1 s( 0.00%)p 1.00( 92.88%)d 0.08( 7.12%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0808 0.9604 -0.0000 0.0000 0.0000 -0.0000 -0.0669 0.2583 0.0000 36. (0.01733) RY*( 3) B 1 s( 1.60%)p55.49( 88.81%)d 5.99( 9.59%) 0.0000 0.0007 0.1170 -0.0482 -0.0000 0.0000 0.0000 -0.0000 -0.0855 0.9385 0.0000 -0.0000 0.0000 -0.0000 0.3097 37. (0.00315) RY*( 4) B 1 s( 92.35%)p 0.00( 0.09%)d 0.08( 7.56%) -0.0000 -0.0043 0.9610 0.0061 -0.0000 -0.0000 0.0000 0.0000 0.0133 -0.0275 0.0000 -0.0000 0.0000 -0.0000 -0.2749 38. (0.00135) RY*( 5) B 1 s( 0.00%)p 1.00( 4.05%)d23.67( 95.95%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0232 -0.2000 -0.0000 -0.0000 0.0000 0.0000 0.8585 0.4717 -0.0000 0.0000 0.0000 39. (0.00135) RY*( 6) B 1 s( 0.00%)p 1.00( 4.05%)d23.67( 95.95%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0232 -0.2000 -0.0000 -0.0000 0.0000 -0.0000 0.4717 0.8585 -0.0000 40. (0.00115) RY*( 7) B 1 s( 0.00%)p 1.00( 3.55%)d27.16( 96.45%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0449 0.1830 0.0000 0.0000 0.0000 0.0000 0.8785 -0.4389 0.0000 41. (0.00115) RY*( 8) B 1 s( 0.00%)p 1.00( 3.55%)d27.16( 96.45%) -0.0000 0.0000 0.0000 -0.0000 0.0449 0.1830 0.0000 -0.0000 -0.0000 -0.0000 -0.4389 0.8785 0.0000 0.0000 0.0000 42. (0.00017) RY*( 9) B 1 s( 99.55%)p 0.00( 0.14%)d 0.00( 0.31%) 0.0000 0.0055 0.0107 0.9977 0.0000 0.0000 -0.0000 -0.0000 -0.0239 0.0294 0.0000 -0.0000 0.0000 -0.0000 0.0554 43. (0.00011) RY*(10) B 1 s( 6.47%)p 1.75( 11.33%)d12.71( 82.20%) 0.0000 0.0053 0.2505 -0.0439 0.0000 0.0000 -0.0000 -0.0000 -0.0288 -0.3353 0.0000 -0.0000 0.0000 -0.0000 0.9067 44. (0.01732) RY*( 1) C 2 s( 0.00%)p 1.00( 90.99%)d 0.10( 9.01%) 0.0000 -0.0000 -0.0000 0.0000 -0.0881 0.9498 0.0000 0.0000 -0.0000 0.0000 -0.2717 0.1276 -0.0000 0.0000 -0.0000 45. (0.01732) RY*( 2) C 2 s( 0.00%)p 1.00( 90.99%)d 0.10( 9.01%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0881 0.9498 0.0000 -0.0000 0.0000 -0.0000 0.1276 -0.2717 0.0000 46. (0.01408) RY*( 3) C 2 s( 26.98%)p 2.52( 68.05%)d 0.18( 4.97%) 0.0000 0.0631 0.5139 -0.0412 -0.0000 0.0000 0.0000 -0.0000 0.0538 -0.8232 -0.0000 0.0000 -0.0000 0.0000 0.2229 47. (0.00253) RY*( 4) C 2 s( 0.00%)p 1.00( 2.28%)d42.89( 97.72%) -0.0000 -0.0000 0.0000 0.0000 0.0014 0.1509 -0.0000 -0.0000 0.0000 0.0000 0.7999 0.5808 0.0000 -0.0000 0.0000 48. (0.00253) RY*( 5) C 2 s( 0.00%)p 1.00( 2.28%)d42.89( 97.72%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0014 0.1509 0.0000 -0.0000 -0.0000 0.0000 0.5808 0.7999 0.0000 49. (0.00205) RY*( 6) C 2 s( 33.21%)p 0.01( 0.21%)d 2.00( 66.58%) -0.0000 -0.0030 -0.3907 0.4237 0.0000 0.0000 -0.0000 -0.0000 -0.0074 -0.0449 0.0000 -0.0000 0.0000 -0.0000 0.8160 50. (0.00105) RY*( 7) C 2 s( 0.00%)p 1.00( 7.40%)d12.52( 92.60%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0592 -0.2654 0.0000 0.0000 -0.0000 -0.0000 -0.5320 0.8019 -0.0000 -0.0000 0.0000 51. (0.00105) RY*( 8) C 2 s( 0.00%)p 1.00( 7.40%)d12.52( 92.60%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0592 -0.2654 0.0000 0.0000 -0.0000 -0.0000 0.8019 -0.5320 -0.0000 52. (0.00035) RY*( 9) C 2 s( 49.78%)p 0.63( 31.56%)d 0.37( 18.66%) 0.0000 -0.0083 0.6929 -0.1329 0.0000 -0.0000 -0.0000 -0.0000 0.0551 0.5591 -0.0000 0.0000 -0.0000 0.0000 0.4319 53. (0.00014) RY*(10) C 2 s( 89.73%)p 0.01( 0.52%)d 0.11( 9.75%) 0.0000 0.0107 0.3102 0.8950 0.0000 -0.0000 -0.0000 -0.0000 0.0271 0.0670 -0.0000 0.0000 -0.0000 0.0000 -0.3122 54. (0.00081) RY*( 1) F 3 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 -0.0034 0.2481 0.0019 -0.1432 -0.0055 0.2647 -0.0527 0.0387 -0.0223 0.0304 0.0771 55. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) -0.0000 0.0000 0.0000 0.0000 -0.0068 0.3507 -0.0118 0.6075 0.0000 -0.0000 0.3365 -0.1169 -0.2025 0.5829 0.0000 56. (0.00012) RY*( 3) F 3 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 0.0006 -0.3748 -0.0003 0.2164 -0.0063 0.6133 -0.2284 0.0119 -0.0069 0.1319 0.5732 57. (0.00006) RY*( 4) F 3 s( 30.58%)p 1.55( 47.29%)d 0.72( 22.13%) 58. (0.00005) RY*( 5) F 3 s( 20.67%)p 2.27( 46.90%)d 1.57( 32.43%) 59. (0.00002) RY*( 6) F 3 s( 60.10%)p 0.37( 22.22%)d 0.29( 17.67%) 60. (0.00001) RY*( 7) F 3 s( 0.01%)p99.99( 2.91%)d99.99( 97.08%) 61. (0.00002) RY*( 8) F 3 s( 0.02%)p99.99( 7.14%)d99.99( 92.84%) 62. (0.00001) RY*( 9) F 3 s( 0.37%)p84.78( 31.42%)d99.99( 68.21%) 63. (0.00001) RY*(10) F 3 s( 0.81%)p26.73( 21.56%)d96.26( 77.64%) 64. (0.00081) RY*( 1) F 4 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 0.0000 0.0000 -0.0039 0.2865 -0.0055 0.2647 0.0000 0.0000 0.0446 -0.0608 0.0771 65. (0.00014) RY*( 2) F 4 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) 0.0000 0.0000 0.0000 0.0000 -0.0136 0.7015 0.0000 0.0000 0.0000 0.0000 0.6731 -0.2338 0.0000 0.0000 0.0000 66. (0.00012) RY*( 3) F 4 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 0.0000 0.0000 0.0007 -0.4328 -0.0063 0.6133 0.0000 0.0000 0.0137 -0.2637 0.5732 67. (0.00006) RY*( 4) F 4 s( 36.77%)p 0.38( 14.04%)d 1.34( 49.18%) 68. (0.00004) RY*( 5) F 4 s( 14.47%)p 5.54( 80.15%)d 0.37( 5.38%) 69. (0.00003) RY*( 6) F 4 s( 42.48%)p 0.39( 16.67%)d 0.96( 40.85%) 70. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 2.80%)d34.70( 97.20%) 71. (0.00001) RY*( 8) F 4 s( 17.23%)p 0.47( 8.13%)d 4.33( 74.64%) 72. (0.00001) RY*( 9) F 4 s( 1.60%)p 6.00( 9.62%)d55.38( 88.77%) 73. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 48.03%)d 1.08( 51.97%) 74. (0.00081) RY*( 1) F 5 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 0.0034 -0.2481 0.0019 -0.1432 -0.0055 0.2647 0.0527 -0.0387 -0.0223 0.0304 0.0771 75. (0.00014) RY*( 2) F 5 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) -0.0000 0.0000 0.0000 0.0000 0.0068 -0.3507 -0.0118 0.6075 0.0000 -0.0000 -0.3365 0.1169 -0.2025 0.5829 0.0000 76. (0.00012) RY*( 3) F 5 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 -0.0006 0.3748 -0.0003 0.2164 -0.0063 0.6133 0.2284 -0.0119 -0.0069 0.1319 0.5732 77. (0.00006) RY*( 4) F 5 s( 30.58%)p 1.55( 47.29%)d 0.72( 22.13%) 78. (0.00005) RY*( 5) F 5 s( 20.67%)p 2.27( 46.90%)d 1.57( 32.43%) 79. (0.00002) RY*( 6) F 5 s( 60.10%)p 0.37( 22.22%)d 0.29( 17.67%) 80. (0.00001) RY*( 7) F 5 s( 0.01%)p99.99( 2.91%)d99.99( 97.08%) 81. (0.00002) RY*( 8) F 5 s( 0.02%)p99.99( 7.14%)d99.99( 92.84%) 82. (0.00001) RY*( 9) F 5 s( 0.37%)p84.78( 31.42%)d99.99( 68.21%) 83. (0.00001) RY*(10) F 5 s( 0.81%)p26.73( 21.56%)d96.26( 77.64%) 84. (0.00140) RY*( 1) F 6 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) 0.0000 -0.0010 0.6079 -0.0467 -0.0000 -0.0000 0.0008 -0.0650 0.0005 -0.7772 -0.0000 -0.0000 0.0604 -0.1183 -0.0494 85. (0.00065) RY*( 2) F 6 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) 0.0000 -0.0014 0.5756 0.1312 0.0000 0.0000 -0.0019 -0.4636 0.0061 0.5036 0.0000 0.0000 0.3462 -0.0713 0.2404 86. (0.00035) RY*( 3) F 6 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) 0.0000 0.0000 0.0000 0.0000 -0.0110 0.7901 0.0000 0.0000 0.0000 0.0000 -0.5909 0.1625 0.0000 0.0000 0.0000 87. (0.00024) RY*( 4) F 6 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) 0.0000 0.0007 -0.2254 0.4825 0.0000 0.0000 -0.0074 0.1354 0.0087 -0.2448 0.0000 0.0000 0.1802 -0.0471 0.7767 88. (0.00007) RY*( 5) F 6 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 89. (0.00002) RY*( 6) F 6 s( 10.57%)p 0.17( 1.78%)d 8.30( 87.66%) 90. (0.00003) RY*( 7) F 6 s( 59.57%)p 0.09( 5.51%)d 0.59( 34.93%) 91. (0.00001) RY*( 8) F 6 s( 19.92%)p 3.86( 76.91%)d 0.16( 3.17%) 92. (0.00001) RY*( 9) F 6 s( 9.56%)p 0.04( 0.40%)d 9.42( 90.03%) 93. (0.00001) RY*(10) F 6 s( 0.00%)p 1.00( 2.86%)d33.94( 97.14%) 94. (0.00140) RY*( 1) F 7 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) 0.0000 -0.0010 0.6079 -0.0467 -0.0007 0.0563 -0.0004 0.0325 0.0005 -0.7772 0.1024 -0.0523 -0.0302 0.0591 -0.0494 95. (0.00065) RY*( 2) F 7 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) 0.0000 -0.0014 0.5756 0.1312 0.0017 0.4015 0.0010 0.2318 0.0061 0.5036 0.0617 -0.2998 -0.1731 0.0356 0.2404 96. (0.00035) RY*( 3) F 7 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) 0.0000 -0.0000 -0.0000 0.0000 0.0055 -0.3951 -0.0095 0.6843 0.0000 0.0000 0.2954 -0.0812 0.1407 -0.5117 -0.0000 97. (0.00024) RY*( 4) F 7 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) 0.0000 0.0007 -0.2254 0.4825 0.0064 -0.1173 0.0037 -0.0677 0.0087 -0.2448 0.0408 -0.1560 -0.0901 0.0236 0.7767 98. (0.00007) RY*( 5) F 7 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 99. (0.00002) RY*( 6) F 7 s( 8.69%)p 0.23( 2.03%)d10.27( 89.28%) 100. (0.00003) RY*( 7) F 7 s( 57.93%)p 0.09( 5.42%)d 0.63( 36.64%) 101. (0.00001) RY*( 8) F 7 s( 4.73%)p 0.51( 2.42%)d19.62( 92.85%) 102. (0.00001) RY*( 9) F 7 s( 19.72%)p 3.78( 74.50%)d 0.29( 5.78%) 103. (0.00001) RY*(10) F 7 s( 8.54%)p 0.36( 3.08%)d10.35( 88.37%) 104. (0.00140) RY*( 1) F 8 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) 0.0000 -0.0010 0.6079 -0.0467 0.0007 -0.0563 -0.0004 0.0325 0.0005 -0.7772 -0.1024 0.0523 -0.0302 0.0591 -0.0494 105. (0.00065) RY*( 2) F 8 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) 0.0000 -0.0014 0.5756 0.1312 -0.0017 -0.4015 0.0010 0.2318 0.0061 0.5036 -0.0617 0.2998 -0.1731 0.0356 0.2404 106. (0.00035) RY*( 3) F 8 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) -0.0000 -0.0000 -0.0000 0.0000 -0.0055 0.3951 -0.0095 0.6843 0.0000 0.0000 -0.2954 0.0812 0.1407 -0.5117 -0.0000 107. (0.00024) RY*( 4) F 8 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) 0.0000 0.0007 -0.2254 0.4825 -0.0064 0.1173 0.0037 -0.0677 0.0087 -0.2448 -0.0408 0.1560 -0.0901 0.0236 0.7767 108. (0.00007) RY*( 5) F 8 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 109. (0.00002) RY*( 6) F 8 s( 8.69%)p 0.23( 2.03%)d10.27( 89.28%) 110. (0.00003) RY*( 7) F 8 s( 57.93%)p 0.09( 5.42%)d 0.63( 36.64%) 111. (0.00001) RY*( 8) F 8 s( 4.73%)p 0.51( 2.42%)d19.62( 92.85%) 112. (0.00001) RY*( 9) F 8 s( 19.72%)p 3.78( 74.50%)d 0.29( 5.78%) 113. (0.00001) RY*(10) F 8 s( 8.54%)p 0.36( 3.08%)d10.35( 88.37%) 114. (0.08986) BD*( 1) B 1 - C 2 ( 70.68%) 0.8407* B 1 s( 27.46%)p 2.63( 72.33%)d 0.01( 0.21%) 0.0001 0.5238 0.0054 0.0130 -0.0000 -0.0000 0.0000 0.0000 0.8483 0.0617 -0.0000 0.0000 -0.0000 0.0000 0.0459 ( 29.32%) -0.5415* C 2 s( 41.89%)p 1.39( 58.09%)d 0.00( 0.02%) 0.0000 0.6461 0.0388 0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.7617 0.0273 0.0000 -0.0000 0.0000 -0.0000 0.0133 115. (0.08307) BD*( 1) B 1 - F 3 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.7039 -0.0460 0.4064 0.0265 -0.3009 -0.0213 -0.0430 0.0241 -0.0139 0.0248 -0.0207 ( 15.73%) -0.3967* F 3 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.6131 -0.0052 -0.3540 0.0030 0.2482 0.0005 -0.0220 0.0157 -0.0091 0.0127 -0.0109 116. (0.08307) BD*( 1) B 1 - F 4 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.0000 -0.0000 -0.8128 -0.0531 -0.3009 -0.0213 -0.0000 0.0000 0.0278 -0.0496 -0.0207 ( 15.73%) -0.3967* F 4 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.0000 0.0000 0.7080 -0.0060 0.2482 0.0005 0.0000 0.0000 0.0181 -0.0254 -0.0109 117. (0.08307) BD*( 1) B 1 - F 5 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 0.7039 0.0460 0.4064 0.0265 -0.3009 -0.0213 0.0430 -0.0241 -0.0139 0.0248 -0.0207 ( 15.73%) -0.3967* F 5 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 -0.6131 0.0052 -0.3540 0.0030 0.2482 0.0005 0.0220 -0.0157 -0.0091 0.0127 -0.0109 118. (0.09969) BD*( 1) C 2 - F 6 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) 0.0001 -0.4391 0.0427 0.0074 0.0000 0.0000 -0.8119 -0.0556 -0.3711 -0.0289 -0.0000 0.0000 -0.0475 0.0464 0.0101 ( 25.05%) -0.5005* F 6 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) -0.0000 -0.5374 0.0046 0.0030 0.0000 0.0000 0.7666 -0.0016 0.3502 0.0002 0.0000 0.0000 -0.0171 0.0210 0.0089 119. (0.09969) BD*( 1) C 2 - F 7 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 -0.7031 -0.0482 -0.4059 -0.0278 0.3711 0.0289 0.0402 -0.0412 -0.0238 0.0232 -0.0101 ( 25.05%) -0.5005* F 7 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 0.6639 -0.0014 0.3833 -0.0008 -0.3502 -0.0002 0.0182 -0.0148 -0.0086 0.0105 -0.0089 120. (0.09969) BD*( 1) C 2 - F 8 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 0.7031 0.0482 -0.4059 -0.0278 0.3711 0.0289 -0.0402 0.0412 -0.0238 0.0232 -0.0101 ( 25.05%) -0.5005* F 8 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 -0.6639 0.0014 0.3833 -0.0008 -0.3502 -0.0002 -0.0182 0.0148 -0.0086 0.0105 -0.0089 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - F 3 108.6 150.0 110.4 150.0 1.9 -- -- -- 3. BD ( 1) B 1 - F 4 108.6 270.0 110.4 270.0 1.9 -- -- -- 4. BD ( 1) B 1 - F 5 108.6 30.0 110.4 30.0 1.9 -- -- -- 16. LP ( 1) F 3 -- -- 106.1 150.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 162.1 330.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 19. LP ( 1) F 4 -- -- 106.1 270.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 162.1 90.0 -- -- -- -- 21. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 1) F 5 -- -- 106.1 30.0 -- -- -- -- 23. LP ( 2) F 5 -- -- 162.1 210.0 -- -- -- -- 24. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 25. LP ( 1) F 6 -- -- 63.4 90.0 -- -- -- -- 26. LP ( 2) F 6 -- -- 154.9 90.0 -- -- -- -- 27. LP ( 3) F 6 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 1) F 7 -- -- 63.4 210.0 -- -- -- -- 29. LP ( 2) F 7 -- -- 154.9 210.0 -- -- -- -- 30. LP ( 3) F 7 -- -- 90.0 120.0 -- -- -- -- 31. LP ( 1) F 8 -- -- 63.4 330.0 -- -- -- -- 32. LP ( 2) F 8 -- -- 154.9 330.0 -- -- -- -- 33. LP ( 3) F 8 -- -- 90.0 60.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) B 1 - F 3 / 34. RY*( 1) B 1 0.74 1.65 0.031 2. BD ( 1) B 1 - F 3 /116. BD*( 1) B 1 - F 4 0.85 1.38 0.031 2. BD ( 1) B 1 - F 3 /117. BD*( 1) B 1 - F 5 0.85 1.38 0.031 2. BD ( 1) B 1 - F 3 /120. BD*( 1) C 2 - F 8 1.22 1.20 0.035 3. BD ( 1) B 1 - F 4 / 35. RY*( 2) B 1 0.99 1.65 0.036 3. BD ( 1) B 1 - F 4 /115. BD*( 1) B 1 - F 3 0.85 1.38 0.031 3. BD ( 1) B 1 - F 4 /117. BD*( 1) B 1 - F 5 0.85 1.38 0.031 3. BD ( 1) B 1 - F 4 /118. BD*( 1) C 2 - F 6 1.22 1.20 0.035 4. BD ( 1) B 1 - F 5 / 34. RY*( 1) B 1 0.74 1.65 0.031 4. BD ( 1) B 1 - F 5 /115. BD*( 1) B 1 - F 3 0.85 1.38 0.031 4. BD ( 1) B 1 - F 5 /116. BD*( 1) B 1 - F 4 0.85 1.38 0.031 4. BD ( 1) B 1 - F 5 /119. BD*( 1) C 2 - F 7 1.22 1.20 0.035 5. BD ( 1) C 2 - F 6 / 45. RY*( 2) C 2 0.87 1.85 0.036 5. BD ( 1) C 2 - F 6 /116. BD*( 1) B 1 - F 4 0.57 1.37 0.025 5. BD ( 1) C 2 - F 6 /119. BD*( 1) C 2 - F 7 1.89 1.20 0.044 5. BD ( 1) C 2 - F 6 /120. BD*( 1) C 2 - F 8 1.89 1.20 0.044 6. BD ( 1) C 2 - F 7 / 44. RY*( 1) C 2 0.65 1.85 0.031 6. BD ( 1) C 2 - F 7 /117. BD*( 1) B 1 - F 5 0.57 1.37 0.025 6. BD ( 1) C 2 - F 7 /118. BD*( 1) C 2 - F 6 1.89 1.20 0.044 6. BD ( 1) C 2 - F 7 /120. BD*( 1) C 2 - F 8 1.89 1.20 0.044 7. BD ( 1) C 2 - F 8 / 44. RY*( 1) C 2 0.65 1.85 0.031 7. BD ( 1) C 2 - F 8 /115. BD*( 1) B 1 - F 3 0.57 1.37 0.025 7. BD ( 1) C 2 - F 8 /118. BD*( 1) C 2 - F 6 1.89 1.20 0.044 7. BD ( 1) C 2 - F 8 /119. BD*( 1) C 2 - F 7 1.89 1.20 0.044 8. CR ( 1) B 1 / 46. RY*( 3) C 2 0.77 7.52 0.068 8. CR ( 1) B 1 /114. BD*( 1) B 1 - C 2 0.54 7.13 0.056 9. CR ( 1) C 2 / 36. RY*( 3) B 1 1.71 10.94 0.123 9. CR ( 1) C 2 /114. BD*( 1) B 1 - C 2 2.04 10.69 0.135 9. CR ( 1) C 2 /118. BD*( 1) C 2 - F 6 0.75 10.52 0.081 9. CR ( 1) C 2 /119. BD*( 1) C 2 - F 7 0.75 10.52 0.081 9. CR ( 1) C 2 /120. BD*( 1) C 2 - F 8 0.75 10.52 0.081 10. CR ( 1) F 3 / 34. RY*( 1) B 1 1.35 25.02 0.165 11. CR ( 1) F 4 / 35. RY*( 2) B 1 1.80 25.02 0.190 12. CR ( 1) F 5 / 34. RY*( 1) B 1 1.35 25.02 0.165 13. CR ( 1) F 6 / 45. RY*( 2) C 2 2.19 25.32 0.211 13. CR ( 1) F 6 / 46. RY*( 3) C 2 0.78 25.23 0.125 14. CR ( 1) F 7 / 44. RY*( 1) C 2 1.65 25.32 0.183 14. CR ( 1) F 7 / 45. RY*( 2) C 2 0.55 25.32 0.106 14. CR ( 1) F 7 / 46. RY*( 3) C 2 0.78 25.23 0.125 15. CR ( 1) F 8 / 44. RY*( 1) C 2 1.65 25.32 0.183 15. CR ( 1) F 8 / 45. RY*( 2) C 2 0.55 25.32 0.106 15. CR ( 1) F 8 / 46. RY*( 3) C 2 0.78 25.23 0.125 16. LP ( 1) F 3 / 34. RY*( 1) B 1 4.49 1.53 0.074 16. LP ( 1) F 3 / 35. RY*( 2) B 1 1.50 1.53 0.043 16. LP ( 1) F 3 / 36. RY*( 3) B 1 0.79 1.51 0.031 16. LP ( 1) F 3 / 37. RY*( 4) B 1 1.00 2.12 0.041 17. LP ( 2) F 3 / 36. RY*( 3) B 1 0.94 0.99 0.027 17. LP ( 2) F 3 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 17. LP ( 2) F 3 /116. BD*( 1) B 1 - F 4 3.55 0.74 0.046 17. LP ( 2) F 3 /117. BD*( 1) B 1 - F 5 3.55 0.74 0.046 17. LP ( 2) F 3 /120. BD*( 1) C 2 - F 8 1.28 0.57 0.024 18. LP ( 3) F 3 / 35. RY*( 2) B 1 0.82 1.01 0.026 18. LP ( 3) F 3 /116. BD*( 1) B 1 - F 4 10.62 0.74 0.079 18. LP ( 3) F 3 /117. BD*( 1) B 1 - F 5 10.62 0.74 0.079 19. LP ( 1) F 4 / 35. RY*( 2) B 1 5.99 1.53 0.086 19. LP ( 1) F 4 / 36. RY*( 3) B 1 0.79 1.51 0.031 19. LP ( 1) F 4 / 37. RY*( 4) B 1 1.00 2.12 0.041 20. LP ( 2) F 4 / 36. RY*( 3) B 1 0.94 0.99 0.027 20. LP ( 2) F 4 / 45. RY*( 2) C 2 0.52 1.22 0.023 20. LP ( 2) F 4 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 20. LP ( 2) F 4 /115. BD*( 1) B 1 - F 3 3.55 0.74 0.046 20. LP ( 2) F 4 /117. BD*( 1) B 1 - F 5 3.55 0.74 0.046 20. LP ( 2) F 4 /118. BD*( 1) C 2 - F 6 1.28 0.57 0.024 21. LP ( 3) F 4 / 34. RY*( 1) B 1 1.09 1.01 0.030 21. LP ( 3) F 4 / 38. RY*( 5) B 1 0.54 2.16 0.031 21. LP ( 3) F 4 /115. BD*( 1) B 1 - F 3 10.62 0.74 0.079 21. LP ( 3) F 4 /117. BD*( 1) B 1 - F 5 10.62 0.74 0.079 22. LP ( 1) F 5 / 34. RY*( 1) B 1 4.49 1.53 0.074 22. LP ( 1) F 5 / 35. RY*( 2) B 1 1.50 1.53 0.043 22. LP ( 1) F 5 / 36. RY*( 3) B 1 0.79 1.51 0.031 22. LP ( 1) F 5 / 37. RY*( 4) B 1 1.00 2.12 0.041 23. LP ( 2) F 5 / 36. RY*( 3) B 1 0.94 0.99 0.027 23. LP ( 2) F 5 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 23. LP ( 2) F 5 /115. BD*( 1) B 1 - F 3 3.55 0.74 0.046 23. LP ( 2) F 5 /116. BD*( 1) B 1 - F 4 3.55 0.74 0.046 23. LP ( 2) F 5 /119. BD*( 1) C 2 - F 7 1.28 0.57 0.024 24. LP ( 3) F 5 / 35. RY*( 2) B 1 0.82 1.01 0.026 24. LP ( 3) F 5 /115. BD*( 1) B 1 - F 3 10.62 0.74 0.079 24. LP ( 3) F 5 /116. BD*( 1) B 1 - F 4 10.62 0.74 0.079 25. LP ( 1) F 6 / 45. RY*( 2) C 2 6.37 1.92 0.099 25. LP ( 1) F 6 / 46. RY*( 3) C 2 3.14 1.83 0.068 25. LP ( 1) F 6 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 26. LP ( 2) F 6 / 46. RY*( 3) C 2 0.82 1.19 0.028 26. LP ( 2) F 6 / 48. RY*( 5) C 2 0.72 2.46 0.038 26. LP ( 2) F 6 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 26. LP ( 2) F 6 /116. BD*( 1) B 1 - F 4 0.88 0.80 0.024 26. LP ( 2) F 6 /119. BD*( 1) C 2 - F 7 4.92 0.63 0.050 26. LP ( 2) F 6 /120. BD*( 1) C 2 - F 8 4.92 0.63 0.050 27. LP ( 3) F 6 / 44. RY*( 1) C 2 1.24 1.28 0.036 27. LP ( 3) F 6 / 47. RY*( 4) C 2 1.29 2.46 0.051 27. LP ( 3) F 6 /119. BD*( 1) C 2 - F 7 9.92 0.63 0.071 27. LP ( 3) F 6 /120. BD*( 1) C 2 - F 8 9.92 0.63 0.071 28. LP ( 1) F 7 / 44. RY*( 1) C 2 4.78 1.92 0.086 28. LP ( 1) F 7 / 45. RY*( 2) C 2 1.59 1.92 0.049 28. LP ( 1) F 7 / 46. RY*( 3) C 2 3.14 1.83 0.068 28. LP ( 1) F 7 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 29. LP ( 2) F 7 / 46. RY*( 3) C 2 0.82 1.19 0.028 29. LP ( 2) F 7 / 47. RY*( 4) C 2 0.54 2.46 0.033 29. LP ( 2) F 7 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 29. LP ( 2) F 7 /117. BD*( 1) B 1 - F 5 0.88 0.80 0.024 29. LP ( 2) F 7 /118. BD*( 1) C 2 - F 6 4.92 0.63 0.050 29. LP ( 2) F 7 /120. BD*( 1) C 2 - F 8 4.92 0.63 0.050 30. LP ( 3) F 7 / 45. RY*( 2) C 2 0.93 1.28 0.031 30. LP ( 3) F 7 / 48. RY*( 5) C 2 0.97 2.46 0.044 30. LP ( 3) F 7 /118. BD*( 1) C 2 - F 6 9.92 0.63 0.071 30. LP ( 3) F 7 /120. BD*( 1) C 2 - F 8 9.92 0.63 0.071 31. LP ( 1) F 8 / 44. RY*( 1) C 2 4.78 1.92 0.086 31. LP ( 1) F 8 / 45. RY*( 2) C 2 1.59 1.92 0.049 31. LP ( 1) F 8 / 46. RY*( 3) C 2 3.14 1.83 0.068 31. LP ( 1) F 8 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 32. LP ( 2) F 8 / 46. RY*( 3) C 2 0.82 1.19 0.028 32. LP ( 2) F 8 / 47. RY*( 4) C 2 0.54 2.46 0.033 32. LP ( 2) F 8 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 32. LP ( 2) F 8 /115. BD*( 1) B 1 - F 3 0.88 0.80 0.024 32. LP ( 2) F 8 /118. BD*( 1) C 2 - F 6 4.92 0.63 0.050 32. LP ( 2) F 8 /119. BD*( 1) C 2 - F 7 4.92 0.63 0.050 33. LP ( 3) F 8 / 45. RY*( 2) C 2 0.93 1.28 0.031 33. LP ( 3) F 8 / 48. RY*( 5) C 2 0.97 2.46 0.044 33. LP ( 3) F 8 /118. BD*( 1) C 2 - F 6 9.92 0.63 0.071 33. LP ( 3) F 8 /119. BD*( 1) C 2 - F 7 9.92 0.63 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CBF6) 1. BD ( 1) B 1 - C 2 1.99121 -0.35388 115(g),116(g),117(g) 2. BD ( 1) B 1 - F 3 1.99408 -0.80062 120(v),116(g),117(g),34(g) 3. BD ( 1) B 1 - F 4 1.99408 -0.80062 118(v),35(g),115(g),117(g) 4. BD ( 1) B 1 - F 5 1.99408 -0.80062 119(v),115(g),116(g),34(g) 5. BD ( 1) C 2 - F 6 1.99397 -0.79737 119(g),120(g),45(g),116(v) 6. BD ( 1) C 2 - F 7 1.99397 -0.79737 118(g),120(g),44(g),117(v) 7. BD ( 1) C 2 - F 8 1.99397 -0.79737 118(g),119(g),44(g),115(v) 8. CR ( 1) B 1 1.99930 -6.56442 46(v),114(g) 9. CR ( 1) C 2 1.99915 -10.11759 114(g),36(v),118(g),119(g) 120(g) 10. CR ( 1) F 3 1.99996 -24.17623 34(v) 11. CR ( 1) F 4 1.99996 -24.17623 35(v) 12. CR ( 1) F 5 1.99996 -24.17623 34(v) 13. CR ( 1) F 6 1.99994 -24.26606 45(v),46(v) 14. CR ( 1) F 7 1.99994 -24.26606 44(v),46(v),45(v) 15. CR ( 1) F 8 1.99994 -24.26606 44(v),46(v),45(v) 16. LP ( 1) F 3 1.99028 -0.68481 34(v),35(v),37(v),36(v) 17. LP ( 2) F 3 1.94195 -0.16342 114(v),116(v),117(v),120(r) 36(v) 18. LP ( 3) F 3 1.93988 -0.16178 116(v),117(v),35(v) 19. LP ( 1) F 4 1.99028 -0.68481 35(v),37(v),36(v) 20. LP ( 2) F 4 1.94195 -0.16342 114(v),115(v),117(v),118(r) 36(v),45(r) 21. LP ( 3) F 4 1.93988 -0.16178 115(v),117(v),34(v),38(v) 22. LP ( 1) F 5 1.99028 -0.68481 34(v),35(v),37(v),36(v) 23. LP ( 2) F 5 1.94195 -0.16342 114(v),115(v),116(v),119(r) 36(v) 24. LP ( 3) F 5 1.93988 -0.16178 115(v),116(v),35(v) 25. LP ( 1) F 6 1.98987 -0.86598 45(v),46(v),114(v) 26. LP ( 2) F 6 1.95637 -0.22634 119(v),120(v),114(v),116(r) 46(v),48(v) 27. LP ( 3) F 6 1.93907 -0.22591 119(v),120(v),47(v),44(v) 28. LP ( 1) F 7 1.98987 -0.86598 44(v),46(v),45(v),114(v) 29. LP ( 2) F 7 1.95637 -0.22634 118(v),120(v),114(v),117(r) 46(v),47(v) 30. LP ( 3) F 7 1.93907 -0.22591 118(v),120(v),48(v),45(v) 31. LP ( 1) F 8 1.98987 -0.86598 44(v),46(v),45(v),114(v) 32. LP ( 2) F 8 1.95637 -0.22634 118(v),119(v),114(v),115(r) 46(v),47(v) 33. LP ( 3) F 8 1.93907 -0.22591 118(v),119(v),48(v),45(v) 34. RY*( 1) B 1 0.01989 0.84833 35. RY*( 2) B 1 0.01989 0.84833 36. RY*( 3) B 1 0.01733 0.82473 37. RY*( 4) B 1 0.00315 1.43425 38. RY*( 5) B 1 0.00135 1.99946 39. RY*( 6) B 1 0.00135 1.99946 40. RY*( 7) B 1 0.00115 2.04383 41. RY*( 8) B 1 0.00115 2.04383 42. RY*( 9) B 1 0.00017 2.79670 43. RY*( 10) B 1 0.00011 2.05701 44. RY*( 1) C 2 0.01732 1.05291 45. RY*( 2) C 2 0.01732 1.05291 46. RY*( 3) C 2 0.01408 0.95940 47. RY*( 4) C 2 0.00253 2.23572 48. RY*( 5) C 2 0.00253 2.23572 49. RY*( 6) C 2 0.00205 2.64159 50. RY*( 7) C 2 0.00105 2.51909 51. RY*( 8) C 2 0.00105 2.51909 52. RY*( 9) C 2 0.00035 1.79126 53. RY*( 10) C 2 0.00014 3.89078 54. RY*( 1) F 3 0.00081 2.57205 55. RY*( 2) F 3 0.00014 2.09324 56. RY*( 3) F 3 0.00012 2.12608 57. RY*( 4) F 3 0.00006 1.93189 58. RY*( 5) F 3 0.00005 2.66201 59. RY*( 6) F 3 0.00002 3.49568 60. RY*( 7) F 3 0.00001 2.27296 61. RY*( 8) F 3 0.00002 2.14480 62. RY*( 9) F 3 0.00001 2.09315 63. RY*( 10) F 3 0.00001 2.30916 64. RY*( 1) F 4 0.00081 2.57205 65. RY*( 2) F 4 0.00014 2.09324 66. RY*( 3) F 4 0.00012 2.12608 67. RY*( 4) F 4 0.00006 2.68613 68. RY*( 5) F 4 0.00004 1.90777 69. RY*( 6) F 4 0.00003 3.06955 70. RY*( 7) F 4 0.00002 2.14151 71. RY*( 8) F 4 0.00001 2.71161 72. RY*( 9) F 4 0.00001 2.57238 73. RY*( 10) F 4 0.00001 1.82071 74. RY*( 1) F 5 0.00081 2.57205 75. RY*( 2) F 5 0.00014 2.09324 76. RY*( 3) F 5 0.00012 2.12608 77. RY*( 4) F 5 0.00006 1.93189 78. RY*( 5) F 5 0.00005 2.66201 79. RY*( 6) F 5 0.00002 3.49568 80. RY*( 7) F 5 0.00001 2.27296 81. RY*( 8) F 5 0.00002 2.14480 82. RY*( 9) F 5 0.00001 2.09315 83. RY*( 10) F 5 0.00001 2.30916 84. RY*( 1) F 6 0.00140 2.04349 85. RY*( 2) F 6 0.00065 2.15190 86. RY*( 3) F 6 0.00035 1.81704 87. RY*( 4) F 6 0.00024 2.54909 88. RY*( 5) F 6 0.00007 1.87328 89. RY*( 6) F 6 0.00002 2.32153 90. RY*( 7) F 6 0.00003 3.10512 91. RY*( 8) F 6 0.00001 1.50522 92. RY*( 9) F 6 0.00001 2.97100 93. RY*( 10) F 6 0.00001 2.14100 94. RY*( 1) F 7 0.00140 2.04349 95. RY*( 2) F 7 0.00065 2.15190 96. RY*( 3) F 7 0.00035 1.81704 97. RY*( 4) F 7 0.00024 2.54909 98. RY*( 5) F 7 0.00007 1.87328 99. RY*( 6) F 7 0.00002 2.27354 100. RY*( 7) F 7 0.00003 3.02502 101. RY*( 8) F 7 0.00001 2.31979 102. RY*( 9) F 7 0.00001 1.64347 103. RY*( 10) F 7 0.00001 2.78205 104. RY*( 1) F 8 0.00140 2.04349 105. RY*( 2) F 8 0.00065 2.15190 106. RY*( 3) F 8 0.00035 1.81704 107. RY*( 4) F 8 0.00024 2.54909 108. RY*( 5) F 8 0.00007 1.87328 109. RY*( 6) F 8 0.00002 2.27354 110. RY*( 7) F 8 0.00003 3.02502 111. RY*( 8) F 8 0.00001 2.31979 112. RY*( 9) F 8 0.00001 1.64347 113. RY*( 10) F 8 0.00001 2.78205 114. BD*( 1) B 1 - C 2 0.08986 0.56876 115. BD*( 1) B 1 - F 3 0.08307 0.57580 116. BD*( 1) B 1 - F 4 0.08307 0.57580 117. BD*( 1) B 1 - F 5 0.08307 0.57580 118. BD*( 1) C 2 - F 6 0.09969 0.40426 119. BD*( 1) C 2 - F 7 0.09969 0.40426 120. BD*( 1) C 2 - F 8 0.09969 0.40426 ------------------------------- Total Lewis 65.22575 ( 98.8269%) Valence non-Lewis 0.63816 ( 0.9669%) Rydberg non-Lewis 0.13609 ( 0.2062%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-AMD01N01\FOpt\RB3LYP\6-31G(d,p)\C1B1F6(1-)\LANGEAL\19-Jan-202 6\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine pop=( full, nbo)\\CF3BF3_B3LYP_631Gdp_fopt\\-1,1\B,0.,0.0000000443,-0.105730 8835\C,0.,0.0000000443,1.5413441674\F,-0.0000003131,1.3331245513,-0.55 32389844\F,-1.1545195329,-0.6665624803,-0.5532389844\F,1.154519846,-0. 6665619381,-0.5532389844\F,1.0884132494,0.6283960676,2.1026416298\F,-1 .0884135446,0.6283955565,2.1026416298\F,0.0000002951,-1.2567914912,2.1 026416298\\Version=ES64L-G16RevC.01\State=1-A1\HF=-662.2516101\RMSD=1. 385e-09\RMSF=1.906e-04\Dipole=0.,0.,0.8870626\Quadrupole=1.1918558,1.1 918558,-2.3837117,0.,0.,0.\PG=C03V [C3(B1C1),3SGV(F2)]\\@ The archive entry for this job was punched. SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 4 minutes 48.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Mon Jan 19 11:19:21 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=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=3,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "CF3BF3_B3LYP_631Gdp_fopt.chk" ------------------------ CF3BF3_B3LYP_631Gdp_fopt ------------------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.0000000443,-0.1057308835 C,0,0.,0.0000000443,1.5413441674 F,0,-0.0000003131,1.3331245513,-0.5532389844 F,0,-1.1545195329,-0.6665624803,-0.5532389844 F,0,1.154519846,-0.6665619381,-0.5532389844 F,0,1.0884132494,0.6283960676,2.1026416298 F,0,-1.0884135446,0.6283955565,2.1026416298 F,0,0.0000002951,-1.2567914912,2.1026416298 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6471 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4062 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4062 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4062 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3764 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3764 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.3764 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5561 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5561 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.5561 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.3707 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3707 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3707 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 114.0661 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 114.0661 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 114.0661 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 104.5107 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 104.5107 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 104.5107 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -60.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) 60.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,7) -60.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) 60.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,6) 60.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,8) -60.0 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 5 0 0.000000 0.000000 -0.105731 2 6 0 0.000000 0.000000 1.541344 3 9 0 -0.000000 1.333125 -0.553239 4 9 0 -1.154520 -0.666562 -0.553239 5 9 0 1.154520 -0.666562 -0.553239 6 9 0 1.088413 0.628396 2.102642 7 9 0 -1.088414 0.628396 2.102642 8 9 0 0.000000 -1.256791 2.102642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 C 1.647075 0.000000 3 F 1.406231 2.482841 0.000000 4 F 1.406231 2.482841 2.309039 0.000000 5 F 1.406231 2.482841 2.309039 2.309039 0.000000 6 F 2.540951 1.376437 2.955501 3.709632 2.955501 7 F 2.540951 1.376437 2.955501 2.955501 3.709632 8 F 2.540951 1.376437 3.709632 2.955501 2.955501 6 7 8 6 F 0.000000 7 F 2.176827 0.000000 8 F 2.176827 2.176827 0.000000 Stoichiometry CBF6(1-) Framework group C3V[C3(BC),3SGV(F2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.883474 2 6 0 0.000000 0.000000 0.763601 3 9 0 -1.154520 0.666562 -1.330982 4 9 0 -0.000000 -1.333125 -1.330982 5 9 0 1.154520 0.666562 -1.330982 6 9 0 0.000000 1.256792 1.324899 7 9 0 -1.088413 -0.628396 1.324899 8 9 0 1.088413 -0.628396 1.324899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6415594 1.6184665 1.6184665 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 74 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 120 basis functions, 224 primitive gaussians, 120 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.8078593524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.34D-03 NBF= 74 46 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 74 46 Initial guess from the checkpoint file: "CF3BF3_B3LYP_631Gdp_fopt.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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=41528666. 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) = -662.251610148 A.U. after 1 cycles NFock= 1 Conv=0.36D-09 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 120 NOA= 33 NOB= 33 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=41480286. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.91D-14 6.67D-09 XBig12= 1.19D+01 1.65D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.91D-14 6.67D-09 XBig12= 1.94D+00 3.12D-01. 15 vectors produced by pass 2 Test12= 1.91D-14 6.67D-09 XBig12= 4.25D-02 5.61D-02. 15 vectors produced by pass 3 Test12= 1.91D-14 6.67D-09 XBig12= 1.05D-03 6.12D-03. 15 vectors produced by pass 4 Test12= 1.91D-14 6.67D-09 XBig12= 5.54D-06 4.49D-04. 15 vectors produced by pass 5 Test12= 1.91D-14 6.67D-09 XBig12= 2.73D-08 2.55D-05. 12 vectors produced by pass 6 Test12= 1.91D-14 6.67D-09 XBig12= 7.95D-11 1.22D-06. 3 vectors produced by pass 7 Test12= 1.91D-14 6.67D-09 XBig12= 1.34D-13 7.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 25.33 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) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.52237 -24.52237 -24.52237 -24.44776 -24.44775 Alpha occ. eigenvalues -- -24.44775 -10.19031 -6.61875 -1.08878 -1.00550 Alpha occ. eigenvalues -- -1.00550 -0.97117 -0.93043 -0.93043 -0.49623 Alpha occ. eigenvalues -- -0.37861 -0.37087 -0.37087 -0.31543 -0.27385 Alpha occ. eigenvalues -- -0.27385 -0.25592 -0.25592 -0.22809 -0.21782 Alpha occ. eigenvalues -- -0.21782 -0.20063 -0.18922 -0.18922 -0.16193 Alpha occ. eigenvalues -- -0.16193 -0.14410 -0.10474 Alpha virt. eigenvalues -- 0.32451 0.32451 0.40617 0.44298 0.49566 Alpha virt. eigenvalues -- 0.50549 0.50549 0.62663 0.69354 0.69354 Alpha virt. eigenvalues -- 0.71356 0.77953 0.77953 0.78888 1.13661 Alpha virt. eigenvalues -- 1.21807 1.21807 1.22623 1.22623 1.28931 Alpha virt. eigenvalues -- 1.28931 1.33074 1.39031 1.48245 1.48245 Alpha virt. eigenvalues -- 1.49757 1.51242 1.51242 1.54513 1.55279 Alpha virt. eigenvalues -- 1.57238 1.57238 1.59072 1.59072 1.60694 Alpha virt. eigenvalues -- 1.64845 1.64845 1.79661 1.79661 1.83572 Alpha virt. eigenvalues -- 1.87506 1.87506 1.96915 1.96953 1.96953 Alpha virt. eigenvalues -- 2.02141 2.03949 2.03949 2.06562 2.07118 Alpha virt. eigenvalues -- 2.12525 2.12525 2.16547 2.16547 2.18796 Alpha virt. eigenvalues -- 2.18796 2.20330 2.21850 2.25468 2.25468 Alpha virt. eigenvalues -- 2.26562 2.40469 2.44953 2.44953 2.48598 Alpha virt. eigenvalues -- 2.50278 2.50278 2.73999 2.84220 2.84220 Alpha virt. eigenvalues -- 2.97280 2.98484 2.98484 3.13181 3.18140 Alpha virt. eigenvalues -- 3.18140 3.32659 3.32659 3.34540 3.84434 Alpha virt. eigenvalues -- 4.32984 4.32984 4.64964 4.90633 4.90633 Alpha virt. eigenvalues -- 5.17160 5.66712 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -24.52237 -24.52237 -24.52237 -24.44776 -24.44775 1 1 B 1S 0.00006 0.00000 0.00000 0.00001 0.00000 2 2S 0.00056 0.00000 0.00000 0.00092 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00085 4 2PY -0.00000 0.00001 0.00000 -0.00000 0.00000 5 2PZ 0.00008 0.00000 0.00000 -0.00045 0.00000 6 3S -0.00227 -0.00000 0.00000 -0.00273 0.00000 7 3PX 0.00000 0.00000 0.00060 0.00000 0.00122 8 3PY 0.00000 -0.00060 0.00000 0.00000 0.00000 9 3PZ -0.00095 -0.00000 0.00000 0.00026 0.00000 10 4XX -0.00003 0.00002 0.00000 0.00050 0.00000 11 4YY -0.00003 -0.00002 0.00000 0.00050 0.00000 12 4ZZ -0.00013 -0.00000 0.00000 0.00003 0.00000 13 4XY 0.00000 0.00000 -0.00002 0.00000 -0.00040 14 4XZ 0.00000 0.00000 0.00003 0.00000 0.00026 15 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 16 2 C 1S -0.00005 -0.00000 0.00000 0.00001 0.00000 17 2S -0.00005 -0.00000 0.00000 0.00010 0.00000 18 2PX 0.00000 0.00000 -0.00066 0.00000 0.00002 19 2PY -0.00000 0.00066 0.00000 0.00000 0.00000 20 2PZ 0.00055 0.00000 0.00000 -0.00007 0.00000 21 3S 0.00052 0.00000 0.00000 0.00019 0.00000 22 3PX 0.00000 0.00000 0.00012 0.00000 0.00001 23 3PY 0.00000 -0.00012 0.00000 0.00000 0.00000 24 3PZ -0.00093 -0.00000 0.00000 -0.00016 0.00000 25 4XX 0.00045 -0.00026 0.00000 0.00001 0.00000 26 4YY 0.00045 0.00026 0.00000 0.00001 0.00000 27 4ZZ 0.00026 0.00000 0.00000 0.00001 0.00000 28 4XY 0.00000 0.00000 0.00031 0.00000 0.00002 29 4XZ 0.00000 0.00000 -0.00031 0.00000 -0.00004 30 4YZ -0.00000 0.00031 0.00000 -0.00000 0.00000 31 3 F 1S -0.00006 -0.00002 -0.00004 0.57325 0.70209 32 2S -0.00026 -0.00013 -0.00023 0.01111 0.01353 33 2PX -0.00001 -0.00002 -0.00000 0.00025 0.00027 34 2PY 0.00001 -0.00001 0.00002 -0.00015 -0.00014 35 2PZ -0.00003 -0.00000 -0.00000 0.00010 0.00010 36 3S 0.00094 0.00046 0.00080 0.00971 0.01176 37 3PX 0.00011 0.00009 0.00001 -0.00022 -0.00020 38 3PY -0.00006 0.00009 -0.00009 0.00013 0.00004 39 3PZ 0.00017 0.00003 0.00005 -0.00008 -0.00003 40 4XX -0.00017 -0.00008 -0.00018 -0.00509 -0.00608 41 4YY -0.00016 -0.00011 -0.00015 -0.00492 -0.00600 42 4ZZ -0.00017 -0.00009 -0.00015 -0.00480 -0.00598 43 4XY 0.00001 0.00002 0.00001 0.00017 0.00016 44 4XZ 0.00001 0.00001 0.00000 -0.00011 -0.00011 45 4YZ -0.00001 0.00000 -0.00001 0.00006 0.00003 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24 3PZ 0.21199 25 4XX 0.00216 26 4YY 0.00216 27 4ZZ 0.00065 28 4XY 0.02936 29 4XZ 0.02292 30 4YZ 0.02292 31 3 F 1S 1.99297 32 2S 0.93944 33 2PX 1.07124 34 2PY 1.12692 35 2PZ 1.13642 36 3S 0.93320 37 3PX 0.66324 38 3PY 0.71227 39 3PZ 0.72978 40 4XX 0.02366 41 4YY 0.01479 42 4ZZ 0.01285 43 4XY 0.00255 44 4XZ 0.00200 45 4YZ 0.00089 46 4 F 1S 1.99297 47 2S 0.93944 48 2PX 1.15476 49 2PY 1.04340 50 2PZ 1.13642 51 3S 0.93320 52 3PX 0.73679 53 3PY 0.63872 54 3PZ 0.72978 55 4XX 0.01072 56 4YY 0.02846 57 4ZZ 0.01285 58 4XY 0.00182 59 4XZ 0.00033 60 4YZ 0.00255 61 5 F 1S 1.99297 62 2S 0.93944 63 2PX 1.07124 64 2PY 1.12692 65 2PZ 1.13642 66 3S 0.93320 67 3PX 0.66324 68 3PY 0.71227 69 3PZ 0.72978 70 4XX 0.02366 71 4YY 0.01479 72 4ZZ 0.01285 73 4XY 0.00255 74 4XZ 0.00200 75 4YZ 0.00089 76 6 F 1S 1.99325 77 2S 0.94115 78 2PX 1.18044 79 2PY 0.98853 80 2PZ 1.14633 81 3S 0.98627 82 3PX 0.73596 83 3PY 0.60026 84 3PZ 0.71332 85 4XX 0.00534 86 4YY 0.02666 87 4ZZ 0.00862 88 4XY 0.00262 89 4XZ 0.00057 90 4YZ 0.00493 91 7 F 1S 1.99325 92 2S 0.94115 93 2PX 1.03651 94 2PY 1.13246 95 2PZ 1.14633 96 3S 0.98627 97 3PX 0.63419 98 3PY 0.70204 99 3PZ 0.71332 100 4XX 0.02056 101 4YY 0.00990 102 4ZZ 0.00862 103 4XY 0.00416 104 4XZ 0.00384 105 4YZ 0.00166 106 8 F 1S 1.99325 107 2S 0.94115 108 2PX 1.03651 109 2PY 1.13246 110 2PZ 1.14633 111 3S 0.98627 112 3PX 0.63419 113 3PY 0.70204 114 3PZ 0.71332 115 4XX 0.02056 116 4YY 0.00990 117 4ZZ 0.00862 118 4XY 0.00416 119 4XZ 0.00384 120 4YZ 0.00166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.286966 0.136757 0.352296 0.352296 0.352296 0.006199 2 C 0.136757 4.782261 -0.028605 -0.028605 -0.028605 0.192729 3 F 0.352296 -0.028605 9.088967 -0.024815 -0.024815 -0.000472 4 F 0.352296 -0.028605 -0.024815 9.088967 -0.024815 0.000130 5 F 0.352296 -0.028605 -0.024815 -0.024815 9.088967 -0.000472 6 F 0.006199 0.192729 -0.000472 0.000130 -0.000472 9.205781 7 F 0.006199 0.192729 -0.000472 -0.000472 0.000130 -0.034821 8 F 0.006199 0.192729 0.000130 -0.000472 -0.000472 -0.034821 7 8 1 B 0.006199 0.006199 2 C 0.192729 0.192729 3 F -0.000472 0.000130 4 F -0.000472 -0.000472 5 F 0.000130 -0.000472 6 F -0.034821 -0.034821 7 F 9.205781 -0.034821 8 F -0.034821 9.205781 Mulliken charges: 1 1 B 0.500792 2 C 0.588611 3 F -0.362214 4 F -0.362214 5 F -0.362214 6 F -0.334253 7 F -0.334253 8 F -0.334253 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.500792 2 C 0.588611 3 F -0.362214 4 F -0.362214 5 F -0.362214 6 F -0.334253 7 F -0.334253 8 F -0.334253 APT charges: 1 1 B 1.413066 2 C 1.294657 3 F -0.656994 4 F -0.656983 5 F -0.656994 6 F -0.578915 7 F -0.578920 8 F -0.578920 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.413066 2 C 1.294657 3 F -0.656994 4 F -0.656983 5 F -0.656994 6 F -0.578915 7 F -0.578920 8 F -0.578920 Electronic spatial extent (au): = 796.5861 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 2.2547 Tot= 2.2547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1217 YY= -46.1217 ZZ= -50.9309 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6031 YY= 1.6031 ZZ= -3.2062 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2781 ZZZ= 7.8108 XYY= 0.0000 XXY= -1.2781 XXZ= 4.0461 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.0461 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.4515 YYYY= -179.4515 ZZZZ= -398.3810 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -5.3934 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.8172 XXZZ= -103.4693 YYZZ= -103.4693 XXYZ= 5.3934 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.218078593524D+02 E-N=-2.434948081119D+03 KE= 6.579109177515D+02 Symmetry A' KE= 4.434313899378D+02 Symmetry A" KE= 2.144795278137D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.522372 37.081714 2 (E)--O -24.522370 37.082833 3 (E)--O -24.522370 37.082833 4 (A1)--O -24.447758 37.079059 5 (E)--O -24.447753 37.080032 6 (E)--O -24.447753 37.080032 7 (A1)--O -10.190310 15.898851 8 (A1)--O -6.618752 10.805574 9 (A1)--O -1.088778 3.303630 10 (E)--O -1.005496 3.857604 11 (E)--O -1.005496 3.857604 12 (A1)--O -0.971166 3.550253 13 (E)--O -0.930433 3.851857 14 (E)--O -0.930433 3.851857 15 (A1)--O -0.496235 2.884655 16 (A1)--O -0.378608 2.214150 17 (E)--O -0.370867 2.793031 18 (E)--O -0.370867 2.793031 19 (A1)--O -0.315429 2.766592 20 (E)--O -0.273850 2.816126 21 (E)--O -0.273850 2.816126 22 (E)--O -0.255921 3.127078 23 (E)--O -0.255921 3.127078 24 (A1)--O -0.228085 2.861271 25 (E)--O -0.217819 3.359308 26 (E)--O -0.217819 3.359308 27 (A2)--O -0.200631 3.504678 28 (E)--O -0.189219 3.077670 29 (E)--O -0.189219 3.077670 30 (E)--O -0.161929 3.286864 31 (E)--O -0.161929 3.286864 32 (A2)--O -0.144104 3.402683 33 (A1)--O -0.104739 2.937545 34 (E)--V 0.324512 2.827989 35 (E)--V 0.324512 2.827989 36 (A1)--V 0.406174 4.109229 37 (A1)--V 0.442979 2.197797 38 (A1)--V 0.495659 2.196379 39 (E)--V 0.505490 2.383059 40 (E)--V 0.505490 2.383059 41 (A1)--V 0.626627 2.227681 42 (E)--V 0.693537 2.484979 43 (E)--V 0.693537 2.484979 44 (A1)--V 0.713559 2.933818 45 (E)--V 0.779534 2.419903 46 (E)--V 0.779534 2.419903 47 (A1)--V 0.788878 2.507287 48 (A1)--V 1.136607 2.567149 49 (E)--V 1.218070 3.503399 50 (E)--V 1.218070 3.503399 51 (E)--V 1.226233 3.661326 52 (E)--V 1.226233 3.661326 53 (E)--V 1.289307 3.756383 54 (E)--V 1.289307 3.756383 55 (A1)--V 1.330739 3.686026 56 (A1)--V 1.390307 3.401260 57 (E)--V 1.482447 4.308419 58 (E)--V 1.482447 4.308419 59 (A2)--V 1.497574 4.488146 60 (E)--V 1.512424 3.429336 61 (E)--V 1.512424 3.429336 62 (A1)--V 1.545135 3.761611 63 (A2)--V 1.552791 4.557942 64 (E)--V 1.572379 3.433065 65 (E)--V 1.572379 3.433065 66 (E)--V 1.590715 3.207348 67 (E)--V 1.590715 3.207348 68 (A1)--V 1.606936 3.491015 69 (E)--V 1.648449 3.349380 70 (E)--V 1.648449 3.349380 71 (E)--V 1.796610 3.253114 72 (E)--V 1.796610 3.253114 73 (A1)--V 1.835718 3.891391 74 (E)--V 1.875064 3.795780 75 (E)--V 1.875064 3.795780 76 (A1)--V 1.969153 3.188495 77 (E)--V 1.969529 3.145200 78 (E)--V 1.969529 3.145200 79 (A2)--V 2.021411 2.852754 80 (E)--V 2.039489 2.883619 81 (E)--V 2.039489 2.883619 82 (A2)--V 2.065621 2.836553 83 (A1)--V 2.071177 3.473697 84 (E)--V 2.125251 3.431002 85 (E)--V 2.125251 3.431002 86 (E)--V 2.165471 3.268159 87 (E)--V 2.165471 3.268159 88 (E)--V 2.187964 3.380021 89 (E)--V 2.187964 3.380021 90 (A2)--V 2.203303 3.204919 91 (A1)--V 2.218503 3.506381 92 (E)--V 2.254684 4.196814 93 (E)--V 2.254684 4.196814 94 (A2)--V 2.265616 3.430265 95 (A1)--V 2.404691 3.754789 96 (E)--V 2.449531 3.849314 97 (E)--V 2.449531 3.849314 98 (A1)--V 2.485982 3.874858 99 (E)--V 2.502775 3.948115 100 (E)--V 2.502775 3.948115 101 (A1)--V 2.739991 3.991509 102 (E)--V 2.842200 4.184882 103 (E)--V 2.842200 4.184882 104 (A1)--V 2.972800 4.905771 105 (E)--V 2.984841 4.183427 106 (E)--V 2.984841 4.183427 107 (A1)--V 3.131812 5.820036 108 (E)--V 3.181402 5.235653 109 (E)--V 3.181402 5.235653 110 (E)--V 3.326593 5.809861 111 (E)--V 3.326593 5.809861 112 (A1)--V 3.345404 5.933405 113 (A1)--V 3.844335 7.856429 114 (E)--V 4.329842 11.543485 115 (E)--V 4.329842 11.543485 116 (A1)--V 4.649641 10.149812 117 (E)--V 4.906328 12.708842 118 (E)--V 4.906328 12.708842 119 (A1)--V 5.171597 13.507930 120 (A1)--V 5.667121 14.836307 Total kinetic energy from orbitals= 6.579109177515D+02 Exact polarizability: 25.390 0.000 25.391 -0.000 -0.000 25.200 Approx polarizability: 36.069 -0.000 36.069 -0.000 -0.000 30.104 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: CF3BF3_B3LYP_631Gdp_fopt Storage needed: 43764 in NPA, 58039 in NBO (3892313712 available) GSVD: LWork= 6720 too small for GESVD, short by 8100 words or 8100 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99929 -6.56418 2 B 1 S Val( 2S) 0.51127 0.29102 3 B 1 S Ryd( 3S) 0.00317 1.43148 4 B 1 S Ryd( 4S) 0.00047 2.82119 5 B 1 px Val( 2p) 0.36473 0.33677 6 B 1 px Ryd( 3p) 0.01649 0.71957 7 B 1 py Val( 2p) 0.36473 0.33677 8 B 1 py Ryd( 3p) 0.01649 0.71957 9 B 1 pz Val( 2p) 0.56324 0.28881 10 B 1 pz Ryd( 3p) 0.01386 0.70011 11 B 1 dxy Ryd( 3d) 0.00226 2.13902 12 B 1 dxz Ryd( 3d) 0.00136 2.06417 13 B 1 dyz Ryd( 3d) 0.00136 2.06417 14 B 1 dx2y2 Ryd( 3d) 0.00226 2.13902 15 B 1 dz2 Ryd( 3d) 0.00239 2.18848 16 C 2 S Cor( 1S) 1.99914 -10.11743 17 C 2 S Val( 2S) 1.03082 -0.13391 18 C 2 S Ryd( 3S) 0.00895 1.42421 19 C 2 S Ryd( 4S) 0.00059 4.44251 20 C 2 px Val( 2p) 0.52921 0.11199 21 C 2 px Ryd( 3p) 0.01490 0.88498 22 C 2 py Val( 2p) 0.52921 0.11199 23 C 2 py Ryd( 3p) 0.01490 0.88498 24 C 2 pz Val( 2p) 1.05987 0.04182 25 C 2 pz Ryd( 3p) 0.01162 0.96482 26 C 2 dxy Ryd( 3d) 0.00329 2.46997 27 C 2 dxz Ryd( 3d) 0.00290 2.47732 28 C 2 dyz Ryd( 3d) 0.00290 2.47732 29 C 2 dx2y2 Ryd( 3d) 0.00329 2.46997 30 C 2 dz2 Ryd( 3d) 0.00219 2.45821 31 F 3 S Cor( 1S) 1.99996 -24.17578 32 F 3 S Val( 2S) 1.86059 -1.05776 33 F 3 S Ryd( 3S) 0.00079 2.27155 34 F 3 S Ryd( 4S) 0.00012 4.40048 35 F 3 px Val( 2p) 1.86070 -0.18976 36 F 3 px Ryd( 3p) 0.00015 1.91498 37 F 3 py Val( 2p) 1.91278 -0.17070 38 F 3 py Ryd( 3p) 0.00010 1.76445 39 F 3 pz Val( 2p) 1.92687 -0.16631 40 F 3 pz Ryd( 3p) 0.00013 1.83605 41 F 3 dxy Ryd( 3d) 0.00134 2.43885 42 F 3 dxz Ryd( 3d) 0.00103 2.30790 43 F 3 dyz Ryd( 3d) 0.00047 2.17259 44 F 3 dx2y2 Ryd( 3d) 0.00109 2.32009 45 F 3 dz2 Ryd( 3d) 0.00062 2.27140 46 F 4 S Cor( 1S) 1.99996 -24.17578 47 F 4 S Val( 2S) 1.86059 -1.05776 48 F 4 S Ryd( 3S) 0.00079 2.27155 49 F 4 S Ryd( 4S) 0.00012 4.40048 50 F 4 px Val( 2p) 1.93881 -0.16116 51 F 4 px Ryd( 3p) 0.00008 1.68918 52 F 4 py Val( 2p) 1.83467 -0.19930 53 F 4 py Ryd( 3p) 0.00018 1.99025 54 F 4 pz Val( 2p) 1.92687 -0.16631 55 F 4 pz Ryd( 3p) 0.00013 1.83605 56 F 4 dxy Ryd( 3d) 0.00097 2.26072 57 F 4 dxz Ryd( 3d) 0.00019 2.10494 58 F 4 dyz Ryd( 3d) 0.00131 2.37556 59 F 4 dx2y2 Ryd( 3d) 0.00146 2.49822 60 F 4 dz2 Ryd( 3d) 0.00062 2.27140 61 F 5 S Cor( 1S) 1.99996 -24.17578 62 F 5 S Val( 2S) 1.86059 -1.05776 63 F 5 S Ryd( 3S) 0.00079 2.27155 64 F 5 S Ryd( 4S) 0.00012 4.40048 65 F 5 px Val( 2p) 1.86070 -0.18976 66 F 5 px Ryd( 3p) 0.00015 1.91498 67 F 5 py Val( 2p) 1.91278 -0.17070 68 F 5 py Ryd( 3p) 0.00010 1.76445 69 F 5 pz Val( 2p) 1.92687 -0.16631 70 F 5 pz Ryd( 3p) 0.00013 1.83605 71 F 5 dxy Ryd( 3d) 0.00134 2.43885 72 F 5 dxz Ryd( 3d) 0.00103 2.30790 73 F 5 dyz Ryd( 3d) 0.00047 2.17259 74 F 5 dx2y2 Ryd( 3d) 0.00109 2.32009 75 F 5 dz2 Ryd( 3d) 0.00062 2.27140 76 F 6 S Cor( 1S) 1.99994 -24.26540 77 F 6 S Val( 2S) 1.85375 -1.10010 78 F 6 S Ryd( 3S) 0.00075 2.41009 79 F 6 S Ryd( 4S) 0.00014 3.49538 80 F 6 px Val( 2p) 1.93800 -0.22546 81 F 6 px Ryd( 3p) 0.00024 1.50996 82 F 6 py Val( 2p) 1.70608 -0.24418 83 F 6 py Ryd( 3p) 0.00016 1.82918 84 F 6 pz Val( 2p) 1.90357 -0.22937 85 F 6 pz Ryd( 3p) 0.00103 1.59896 86 F 6 dxy Ryd( 3d) 0.00107 2.19148 87 F 6 dxz Ryd( 3d) 0.00018 2.12942 88 F 6 dyz Ryd( 3d) 0.00107 2.51068 89 F 6 dx2y2 Ryd( 3d) 0.00092 2.61599 90 F 6 dz2 Ryd( 3d) 0.00064 2.18740 91 F 7 S Cor( 1S) 1.99994 -24.26540 92 F 7 S Val( 2S) 1.85375 -1.10010 93 F 7 S Ryd( 3S) 0.00075 2.41009 94 F 7 S Ryd( 4S) 0.00014 3.49538 95 F 7 px Val( 2p) 1.76406 -0.23950 96 F 7 px Ryd( 3p) 0.00018 1.74938 97 F 7 py Val( 2p) 1.88002 -0.23014 98 F 7 py Ryd( 3p) 0.00022 1.58976 99 F 7 pz Val( 2p) 1.90357 -0.22937 100 F 7 pz Ryd( 3p) 0.00103 1.59896 101 F 7 dxy Ryd( 3d) 0.00095 2.50987 102 F 7 dxz Ryd( 3d) 0.00085 2.41537 103 F 7 dyz Ryd( 3d) 0.00041 2.22474 104 F 7 dx2y2 Ryd( 3d) 0.00103 2.29761 105 F 7 dz2 Ryd( 3d) 0.00064 2.18740 106 F 8 S Cor( 1S) 1.99994 -24.26540 107 F 8 S Val( 2S) 1.85375 -1.10010 108 F 8 S Ryd( 3S) 0.00075 2.41009 109 F 8 S Ryd( 4S) 0.00014 3.49538 110 F 8 px Val( 2p) 1.76406 -0.23950 111 F 8 px Ryd( 3p) 0.00018 1.74938 112 F 8 py Val( 2p) 1.88002 -0.23014 113 F 8 py Ryd( 3p) 0.00022 1.58976 114 F 8 pz Val( 2p) 1.90357 -0.22937 115 F 8 pz Ryd( 3p) 0.00103 1.59896 116 F 8 dxy Ryd( 3d) 0.00095 2.50987 117 F 8 dxz Ryd( 3d) 0.00085 2.41537 118 F 8 dyz Ryd( 3d) 0.00041 2.22474 119 F 8 dx2y2 Ryd( 3d) 0.00103 2.29761 120 F 8 dz2 Ryd( 3d) 0.00064 2.18740 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.13664 1.99929 1.80396 0.06011 3.86336 C 2 0.78620 1.99914 3.14912 0.06553 5.21380 F 3 -0.56673 1.99996 7.56093 0.00584 9.56673 F 4 -0.56673 1.99996 7.56093 0.00584 9.56673 F 5 -0.56673 1.99996 7.56093 0.00584 9.56673 F 6 -0.40755 1.99994 7.40141 0.00620 9.40755 F 7 -0.40755 1.99994 7.40141 0.00620 9.40755 F 8 -0.40755 1.99994 7.40141 0.00620 9.40755 ======================================================================= * Total * -1.00000 15.99813 49.84011 0.16176 66.00000 Natural Population -------------------------------------------------------- Core 15.99813 ( 99.9883% of 16) Valence 49.84011 ( 99.6802% of 50) Natural Minimal Basis 65.83824 ( 99.7549% of 66) Natural Rydberg Basis 0.16176 ( 0.2451% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.51)2p( 1.29)3p( 0.05)3d( 0.01) C 2 [core]2S( 1.03)2p( 2.12)3S( 0.01)3p( 0.04)3d( 0.01) F 3 [core]2S( 1.86)2p( 5.70) F 4 [core]2S( 1.86)2p( 5.70) F 5 [core]2S( 1.86)2p( 5.70) F 6 [core]2S( 1.85)2p( 5.55) F 7 [core]2S( 1.85)2p( 5.55) F 8 [core]2S( 1.85)2p( 5.55) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 65.22575 0.77425 8 7 0 18 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99815 ( 99.988% of 16) Valence Lewis 49.22760 ( 98.455% of 50) ================== ============================ Total Lewis 65.22575 ( 98.827% of 66) ----------------------------------------------------- Valence non-Lewis 0.63816 ( 0.967% of 66) Rydberg non-Lewis 0.13609 ( 0.206% of 66) ================== ============================ Total non-Lewis 0.77425 ( 1.173% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) B 1 - C 2 ( 29.32%) 0.5415* B 1 s( 27.46%)p 2.63( 72.33%)d 0.01( 0.21%) 0.0001 0.5238 0.0054 0.0130 -0.0000 -0.0000 0.0000 0.0000 0.8483 0.0617 -0.0000 0.0000 -0.0000 0.0000 0.0459 ( 70.68%) 0.8407* C 2 s( 41.89%)p 1.39( 58.09%)d 0.00( 0.02%) 0.0000 0.6461 0.0388 0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.7617 0.0273 0.0000 -0.0000 0.0000 -0.0000 0.0133 2. (1.99408) BD ( 1) B 1 - F 3 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.7039 -0.0460 0.4064 0.0265 -0.3009 -0.0213 -0.0430 0.0241 -0.0139 0.0248 -0.0207 ( 84.27%) 0.9180* F 3 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.6131 -0.0052 -0.3540 0.0030 0.2482 0.0005 -0.0220 0.0157 -0.0091 0.0127 -0.0109 3. (1.99408) BD ( 1) B 1 - F 4 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.0000 -0.0000 -0.8128 -0.0531 -0.3009 -0.0213 -0.0000 0.0000 0.0278 -0.0496 -0.0207 ( 84.27%) 0.9180* F 4 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.0000 0.0000 0.7080 -0.0060 0.2482 0.0005 0.0000 0.0000 0.0181 -0.0254 -0.0109 4. (1.99408) BD ( 1) B 1 - F 5 ( 15.73%) 0.3967* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 0.7039 0.0460 0.4064 0.0265 -0.3009 -0.0213 0.0430 -0.0241 -0.0139 0.0248 -0.0207 ( 84.27%) 0.9180* F 5 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 -0.6131 0.0052 -0.3540 0.0030 0.2482 0.0005 0.0220 -0.0157 -0.0091 0.0127 -0.0109 5. (1.99397) BD ( 1) C 2 - F 6 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) 0.0001 -0.4391 0.0427 0.0074 0.0000 0.0000 -0.8119 -0.0556 -0.3711 -0.0289 -0.0000 0.0000 -0.0475 0.0464 0.0101 ( 74.95%) 0.8658* F 6 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) -0.0000 -0.5374 0.0046 0.0030 0.0000 0.0000 0.7666 -0.0016 0.3502 0.0002 0.0000 0.0000 -0.0171 0.0210 0.0089 6. (1.99397) BD ( 1) C 2 - F 7 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 -0.7031 -0.0482 -0.4059 -0.0278 0.3711 0.0289 0.0402 -0.0412 -0.0238 0.0232 -0.0101 ( 74.95%) 0.8658* F 7 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 0.6639 -0.0014 0.3833 -0.0008 -0.3502 -0.0002 0.0182 -0.0148 -0.0086 0.0105 -0.0089 7. (1.99397) BD ( 1) C 2 - F 8 ( 25.05%) 0.5005* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 0.7031 0.0482 -0.4059 -0.0278 0.3711 0.0289 -0.0402 0.0412 -0.0238 0.0232 -0.0101 ( 74.95%) 0.8658* F 8 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 -0.6639 0.0014 0.3833 -0.0008 -0.3502 -0.0002 -0.0182 0.0148 -0.0086 0.0105 -0.0089 8. (1.99930) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 9. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 10. (1.99996) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 11. (1.99996) CR ( 1) F 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 12. (1.99996) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 13. (1.99994) CR ( 1) F 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99994) CR ( 1) F 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 15. (1.99994) CR ( 1) F 8 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 16. (1.99028) LP ( 1) F 3 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 -0.5500 0.0007 0.3176 -0.0004 -0.1827 -0.0004 0.0089 -0.0057 0.0033 -0.0051 0.0048 17. (1.94195) LP ( 2) F 3 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 0.2659 0.0004 -0.1535 -0.0003 -0.9510 -0.0021 -0.0070 -0.0157 0.0091 0.0041 -0.0124 18. (1.93988) LP ( 3) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 0.0000 -0.0000 0.4999 0.0009 0.8658 0.0015 0.0000 -0.0000 0.0108 0.0046 0.0079 0.0187 0.0000 19. (1.99028) LP ( 1) F 4 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 0.0000 0.0000 -0.6351 0.0008 -0.1827 -0.0004 0.0000 0.0000 -0.0066 0.0102 0.0048 20. (1.94195) LP ( 2) F 4 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 -0.0000 -0.0000 0.3070 0.0005 -0.9510 -0.0021 -0.0000 -0.0000 -0.0181 -0.0081 -0.0124 21. (1.93988) LP ( 3) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0017 0.0000 0.0000 0.0000 0.0000 0.0216 0.0091 0.0000 0.0000 0.0000 22. (1.99028) LP ( 1) F 5 s( 56.31%)p 0.78( 43.68%)d 0.00( 0.02%) -0.0001 0.7504 -0.0045 0.0035 0.5500 -0.0007 0.3176 -0.0004 -0.1827 -0.0004 -0.0089 0.0057 0.0033 -0.0051 0.0048 23. (1.94195) LP ( 2) F 5 s( 0.08%)p99.99( 99.86%)d 0.68( 0.05%) -0.0000 0.0283 -0.0028 0.0010 -0.2659 -0.0004 -0.1535 -0.0003 -0.9510 -0.0021 0.0070 0.0157 0.0091 0.0041 -0.0124 24. (1.93988) LP ( 3) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0000 -0.0000 -0.0000 -0.4999 -0.0009 0.8658 0.0015 -0.0000 -0.0000 -0.0108 -0.0046 0.0079 0.0187 0.0000 25. (1.98987) LP ( 1) F 6 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 0.0000 0.0000 0.4809 -0.0017 0.2405 -0.0004 0.0000 0.0000 -0.0025 0.0033 0.0013 26. (1.95637) LP ( 2) F 6 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 -0.0000 -0.0000 0.4246 0.0006 -0.9050 -0.0011 -0.0000 -0.0000 0.0155 0.0089 0.0128 27. (1.93907) LP ( 3) F 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.0091 0.0000 0.0000 0.0000 28. (1.98987) LP ( 1) F 7 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 -0.4165 0.0015 -0.2405 0.0008 0.2405 -0.0004 -0.0029 0.0021 0.0012 -0.0017 0.0013 29. (1.95637) LP ( 2) F 7 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 -0.3677 -0.0005 -0.2123 -0.0003 -0.9050 -0.0011 -0.0077 -0.0134 -0.0077 -0.0044 0.0128 30. (1.93907) LP ( 3) F 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0002 0.8658 -0.0003 0.0000 0.0000 0.0108 0.0045 -0.0079 -0.0187 -0.0000 31. (1.98987) LP ( 1) F 8 s( 71.08%)p 0.41( 28.92%)d 0.00( 0.00%) -0.0002 0.8431 0.0010 0.0016 0.4165 -0.0015 -0.2405 0.0008 0.2405 -0.0004 0.0029 -0.0021 0.0012 -0.0017 0.0013 32. (1.95637) LP ( 2) F 8 s( 0.03%)p99.99( 99.92%)d 1.80( 0.05%) -0.0000 0.0160 -0.0002 -0.0037 0.3677 0.0005 -0.2123 -0.0003 -0.9050 -0.0011 0.0077 0.0134 -0.0077 -0.0044 0.0128 33. (1.93907) LP ( 3) F 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 0.0000 0.0000 0.4999 -0.0002 0.8658 -0.0003 0.0000 0.0000 -0.0108 -0.0045 -0.0079 -0.0187 -0.0000 34. (0.01989) RY*( 1) B 1 s( 0.00%)p 1.00( 92.88%)d 0.08( 7.12%) 0.0000 -0.0000 -0.0000 0.0000 -0.0808 0.9604 -0.0000 -0.0000 0.0000 -0.0000 0.2583 -0.0669 -0.0000 0.0000 -0.0000 35. (0.01989) RY*( 2) B 1 s( 0.00%)p 1.00( 92.88%)d 0.08( 7.12%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0808 0.9604 -0.0000 0.0000 0.0000 -0.0000 -0.0669 0.2583 0.0000 36. (0.01733) RY*( 3) B 1 s( 1.60%)p55.49( 88.81%)d 5.99( 9.59%) 0.0000 0.0007 0.1170 -0.0482 -0.0000 0.0000 0.0000 -0.0000 -0.0855 0.9385 0.0000 -0.0000 0.0000 -0.0000 0.3097 37. (0.00315) RY*( 4) B 1 s( 92.35%)p 0.00( 0.09%)d 0.08( 7.56%) -0.0000 -0.0043 0.9610 0.0061 -0.0000 -0.0000 0.0000 0.0000 0.0133 -0.0275 0.0000 -0.0000 0.0000 -0.0000 -0.2749 38. (0.00135) RY*( 5) B 1 s( 0.00%)p 1.00( 4.05%)d23.67( 95.95%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0232 -0.2000 -0.0000 -0.0000 0.0000 0.0000 0.8585 0.4717 -0.0000 0.0000 0.0000 39. (0.00135) RY*( 6) B 1 s( 0.00%)p 1.00( 4.05%)d23.67( 95.95%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0232 -0.2000 -0.0000 -0.0000 0.0000 -0.0000 0.4717 0.8585 -0.0000 40. (0.00115) RY*( 7) B 1 s( 0.00%)p 1.00( 3.55%)d27.16( 96.45%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0449 0.1830 0.0000 0.0000 0.0000 0.0000 0.8785 -0.4389 0.0000 41. (0.00115) RY*( 8) B 1 s( 0.00%)p 1.00( 3.55%)d27.16( 96.45%) -0.0000 0.0000 0.0000 -0.0000 0.0449 0.1830 0.0000 -0.0000 -0.0000 -0.0000 -0.4389 0.8785 0.0000 0.0000 0.0000 42. (0.00017) RY*( 9) B 1 s( 99.55%)p 0.00( 0.14%)d 0.00( 0.31%) 0.0000 0.0055 0.0107 0.9977 0.0000 0.0000 -0.0000 -0.0000 -0.0239 0.0294 0.0000 -0.0000 0.0000 -0.0000 0.0554 43. (0.00011) RY*(10) B 1 s( 6.47%)p 1.75( 11.33%)d12.71( 82.20%) 0.0000 0.0053 0.2505 -0.0439 0.0000 0.0000 -0.0000 -0.0000 -0.0288 -0.3353 0.0000 -0.0000 0.0000 -0.0000 0.9067 44. (0.01732) RY*( 1) C 2 s( 0.00%)p 1.00( 90.99%)d 0.10( 9.01%) 0.0000 -0.0000 -0.0000 0.0000 -0.0881 0.9498 0.0000 0.0000 -0.0000 0.0000 -0.2717 0.1276 -0.0000 0.0000 -0.0000 45. (0.01732) RY*( 2) C 2 s( 0.00%)p 1.00( 90.99%)d 0.10( 9.01%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0881 0.9498 0.0000 -0.0000 0.0000 -0.0000 0.1276 -0.2717 0.0000 46. (0.01408) RY*( 3) C 2 s( 26.98%)p 2.52( 68.05%)d 0.18( 4.97%) 0.0000 0.0631 0.5139 -0.0412 -0.0000 0.0000 0.0000 -0.0000 0.0538 -0.8232 -0.0000 0.0000 -0.0000 0.0000 0.2229 47. (0.00253) RY*( 4) C 2 s( 0.00%)p 1.00( 2.28%)d42.89( 97.72%) -0.0000 -0.0000 0.0000 -0.0000 0.0014 0.1509 -0.0000 -0.0000 0.0000 0.0000 0.7999 0.5808 0.0000 -0.0000 0.0000 48. (0.00253) RY*( 5) C 2 s( 0.00%)p 1.00( 2.28%)d42.89( 97.72%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0014 0.1509 0.0000 -0.0000 -0.0000 0.0000 0.5808 0.7999 0.0000 49. (0.00205) RY*( 6) C 2 s( 33.21%)p 0.01( 0.21%)d 2.00( 66.58%) -0.0000 -0.0030 -0.3907 0.4237 0.0000 0.0000 -0.0000 -0.0000 -0.0074 -0.0449 0.0000 -0.0000 0.0000 -0.0000 0.8160 50. (0.00105) RY*( 7) C 2 s( 0.00%)p 1.00( 7.40%)d12.52( 92.60%) 0.0000 -0.0000 -0.0000 0.0000 -0.0592 -0.2654 0.0000 0.0000 -0.0000 -0.0000 -0.5320 0.8019 -0.0000 -0.0000 0.0000 51. (0.00105) RY*( 8) C 2 s( 0.00%)p 1.00( 7.40%)d12.52( 92.60%) -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0592 -0.2654 0.0000 0.0000 -0.0000 -0.0000 0.8019 -0.5320 -0.0000 52. (0.00035) RY*( 9) C 2 s( 49.78%)p 0.63( 31.56%)d 0.37( 18.66%) 0.0000 -0.0083 0.6929 -0.1329 0.0000 -0.0000 -0.0000 -0.0000 0.0551 0.5591 -0.0000 0.0000 -0.0000 0.0000 0.4319 53. (0.00014) RY*(10) C 2 s( 89.73%)p 0.01( 0.52%)d 0.11( 9.75%) 0.0000 0.0107 0.3102 0.8950 0.0000 -0.0000 -0.0000 -0.0000 0.0271 0.0670 -0.0000 0.0000 -0.0000 0.0000 -0.3122 54. (0.00081) RY*( 1) F 3 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 -0.0034 0.2481 0.0019 -0.1432 -0.0055 0.2647 -0.0527 0.0387 -0.0223 0.0304 0.0771 55. (0.00014) RY*( 2) F 3 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) -0.0000 0.0000 0.0000 -0.0000 -0.0068 0.3507 -0.0118 0.6075 0.0000 -0.0000 0.3365 -0.1169 -0.2025 0.5829 0.0000 56. (0.00012) RY*( 3) F 3 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 0.0006 -0.3748 -0.0003 0.2164 -0.0063 0.6133 -0.2284 0.0119 -0.0069 0.1319 0.5732 57. (0.00006) RY*( 4) F 3 s( 30.58%)p 1.55( 47.29%)d 0.72( 22.13%) 58. (0.00005) RY*( 5) F 3 s( 20.67%)p 2.27( 46.90%)d 1.57( 32.43%) 59. (0.00002) RY*( 6) F 3 s( 60.10%)p 0.37( 22.22%)d 0.29( 17.67%) 60. (0.00001) RY*( 7) F 3 s( 0.01%)p99.99( 2.91%)d99.99( 97.08%) 61. (0.00002) RY*( 8) F 3 s( 0.02%)p99.99( 7.14%)d99.99( 92.84%) 62. (0.00001) RY*( 9) F 3 s( 0.37%)p84.78( 31.42%)d99.99( 68.21%) 63. (0.00001) RY*(10) F 3 s( 0.81%)p26.73( 21.56%)d96.26( 77.64%) 64. (0.00081) RY*( 1) F 4 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 0.0000 0.0000 -0.0039 0.2865 -0.0055 0.2647 0.0000 0.0000 0.0446 -0.0608 0.0771 65. (0.00014) RY*( 2) F 4 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) 0.0000 0.0000 0.0000 0.0000 -0.0136 0.7015 0.0000 0.0000 0.0000 0.0000 0.6731 -0.2338 0.0000 0.0000 0.0000 66. (0.00012) RY*( 3) F 4 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 0.0000 0.0000 0.0007 -0.4328 -0.0063 0.6133 0.0000 0.0000 0.0137 -0.2637 0.5732 67. (0.00006) RY*( 4) F 4 s( 36.77%)p 0.38( 14.04%)d 1.34( 49.18%) 68. (0.00004) RY*( 5) F 4 s( 14.47%)p 5.54( 80.15%)d 0.37( 5.38%) 69. (0.00003) RY*( 6) F 4 s( 42.48%)p 0.39( 16.67%)d 0.96( 40.85%) 70. (0.00002) RY*( 7) F 4 s( 0.00%)p 1.00( 2.80%)d34.70( 97.20%) 71. (0.00001) RY*( 8) F 4 s( 17.23%)p 0.47( 8.13%)d 4.33( 74.64%) 72. (0.00001) RY*( 9) F 4 s( 1.60%)p 6.00( 9.62%)d55.38( 88.77%) 73. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 48.03%)d 1.08( 51.97%) 74. (0.00081) RY*( 1) F 5 s( 83.62%)p 0.18( 15.21%)d 0.01( 1.16%) -0.0000 0.0007 0.9054 0.1283 0.0034 -0.2481 0.0019 -0.1432 -0.0055 0.2647 0.0527 -0.0387 -0.0223 0.0304 0.0771 75. (0.00014) RY*( 2) F 5 s( 0.00%)p 1.00( 49.23%)d 1.03( 50.77%) -0.0000 0.0000 0.0000 0.0000 0.0068 -0.3507 -0.0118 0.6075 0.0000 -0.0000 -0.3365 0.1169 -0.2025 0.5829 0.0000 76. (0.00012) RY*( 3) F 5 s( 3.83%)p14.72( 56.34%)d10.41( 39.83%) -0.0000 -0.0017 -0.1303 0.1459 -0.0006 0.3748 -0.0003 0.2164 -0.0063 0.6133 0.2284 -0.0119 -0.0069 0.1319 0.5732 77. (0.00006) RY*( 4) F 5 s( 30.58%)p 1.55( 47.29%)d 0.72( 22.13%) 78. (0.00005) RY*( 5) F 5 s( 20.67%)p 2.27( 46.90%)d 1.57( 32.43%) 79. (0.00002) RY*( 6) F 5 s( 60.10%)p 0.37( 22.22%)d 0.29( 17.67%) 80. (0.00001) RY*( 7) F 5 s( 0.01%)p99.99( 2.91%)d99.99( 97.08%) 81. (0.00002) RY*( 8) F 5 s( 0.02%)p99.99( 7.14%)d99.99( 92.84%) 82. (0.00001) RY*( 9) F 5 s( 0.37%)p84.78( 31.42%)d99.99( 68.21%) 83. (0.00001) RY*(10) F 5 s( 0.81%)p26.73( 21.56%)d96.26( 77.64%) 84. (0.00140) RY*( 1) F 6 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) -0.0000 -0.0010 0.6079 -0.0467 -0.0000 -0.0000 0.0008 -0.0650 0.0005 -0.7772 -0.0000 -0.0000 0.0604 -0.1183 -0.0494 85. (0.00065) RY*( 2) F 6 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) -0.0000 -0.0014 0.5756 0.1312 0.0000 0.0000 -0.0019 -0.4636 0.0061 0.5036 0.0000 0.0000 0.3462 -0.0713 0.2404 86. (0.00035) RY*( 3) F 6 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) 0.0000 0.0000 0.0000 0.0000 -0.0110 0.7901 0.0000 0.0000 0.0000 0.0000 -0.5909 0.1625 0.0000 0.0000 0.0000 87. (0.00024) RY*( 4) F 6 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) -0.0000 0.0007 -0.2254 0.4825 0.0000 0.0000 -0.0074 0.1354 0.0087 -0.2448 0.0000 0.0000 0.1802 -0.0471 0.7767 88. (0.00007) RY*( 5) F 6 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 89. (0.00002) RY*( 6) F 6 s( 10.57%)p 0.17( 1.78%)d 8.30( 87.66%) 90. (0.00003) RY*( 7) F 6 s( 59.57%)p 0.09( 5.51%)d 0.59( 34.93%) 91. (0.00001) RY*( 8) F 6 s( 19.92%)p 3.86( 76.91%)d 0.16( 3.17%) 92. (0.00001) RY*( 9) F 6 s( 9.56%)p 0.04( 0.40%)d 9.42( 90.03%) 93. (0.00001) RY*(10) F 6 s( 0.00%)p 1.00( 2.86%)d33.94( 97.14%) 94. (0.00140) RY*( 1) F 7 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) 0.0000 -0.0010 0.6079 -0.0467 -0.0007 0.0563 -0.0004 0.0325 0.0005 -0.7772 0.1024 -0.0523 -0.0302 0.0591 -0.0494 95. (0.00065) RY*( 2) F 7 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) 0.0000 -0.0014 0.5756 0.1312 0.0017 0.4015 0.0010 0.2318 0.0061 0.5036 0.0617 -0.2998 -0.1731 0.0356 0.2404 96. (0.00035) RY*( 3) F 7 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) -0.0000 -0.0000 0.0000 -0.0000 0.0055 -0.3951 -0.0095 0.6843 0.0000 0.0000 0.2954 -0.0812 0.1407 -0.5117 -0.0000 97. (0.00024) RY*( 4) F 7 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) 0.0000 0.0007 -0.2254 0.4825 0.0064 -0.1173 0.0037 -0.0677 0.0087 -0.2448 0.0408 -0.1560 -0.0901 0.0236 0.7767 98. (0.00007) RY*( 5) F 7 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 99. (0.00002) RY*( 6) F 7 s( 8.69%)p 0.23( 2.03%)d10.27( 89.28%) 100. (0.00003) RY*( 7) F 7 s( 57.93%)p 0.09( 5.42%)d 0.63( 36.64%) 101. (0.00001) RY*( 8) F 7 s( 4.73%)p 0.51( 2.42%)d19.62( 92.85%) 102. (0.00001) RY*( 9) F 7 s( 19.72%)p 3.78( 74.50%)d 0.29( 5.78%) 103. (0.00001) RY*(10) F 7 s( 8.54%)p 0.36( 3.08%)d10.35( 88.37%) 104. (0.00140) RY*( 1) F 8 s( 37.17%)p 1.64( 60.82%)d 0.05( 2.01%) 0.0000 -0.0010 0.6079 -0.0467 0.0007 -0.0563 -0.0004 0.0325 0.0005 -0.7772 -0.1024 0.0523 -0.0302 0.0591 -0.0494 105. (0.00065) RY*( 2) F 8 s( 34.86%)p 1.34( 46.86%)d 0.52( 18.28%) 0.0000 -0.0014 0.5756 0.1312 -0.0017 -0.4015 0.0010 0.2318 0.0061 0.5036 -0.0617 0.2998 -0.1731 0.0356 0.2404 106. (0.00035) RY*( 3) F 8 s( 0.00%)p 1.00( 62.45%)d 0.60( 37.55%) 0.0000 -0.0000 -0.0000 0.0000 -0.0055 0.3951 -0.0095 0.6843 0.0000 0.0000 -0.2954 0.0812 0.1407 -0.5117 -0.0000 107. (0.00024) RY*( 4) F 8 s( 28.36%)p 0.28( 7.84%)d 2.25( 63.80%) 0.0000 0.0007 -0.2254 0.4825 -0.0064 0.1173 0.0037 -0.0677 0.0087 -0.2448 -0.0408 0.1560 -0.0901 0.0236 0.7767 108. (0.00007) RY*( 5) F 8 s( 0.00%)p 1.00( 34.75%)d 1.88( 65.25%) 109. (0.00002) RY*( 6) F 8 s( 8.69%)p 0.23( 2.03%)d10.27( 89.28%) 110. (0.00003) RY*( 7) F 8 s( 57.93%)p 0.09( 5.42%)d 0.63( 36.64%) 111. (0.00001) RY*( 8) F 8 s( 4.73%)p 0.51( 2.42%)d19.62( 92.85%) 112. (0.00001) RY*( 9) F 8 s( 19.72%)p 3.78( 74.50%)d 0.29( 5.78%) 113. (0.00001) RY*(10) F 8 s( 8.54%)p 0.36( 3.08%)d10.35( 88.37%) 114. (0.08986) BD*( 1) B 1 - C 2 ( 70.68%) 0.8407* B 1 s( 27.46%)p 2.63( 72.33%)d 0.01( 0.21%) 0.0001 0.5238 0.0054 0.0130 -0.0000 -0.0000 0.0000 0.0000 0.8483 0.0617 -0.0000 0.0000 -0.0000 0.0000 0.0459 ( 29.32%) -0.5415* C 2 s( 41.89%)p 1.39( 58.09%)d 0.00( 0.02%) 0.0000 0.6461 0.0388 0.0044 -0.0000 -0.0000 0.0000 0.0000 -0.7617 0.0273 0.0000 -0.0000 0.0000 -0.0000 0.0133 115. (0.08307) BD*( 1) B 1 - F 3 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.7039 -0.0460 0.4064 0.0265 -0.3009 -0.0213 -0.0430 0.0241 -0.0139 0.0248 -0.0207 ( 15.73%) -0.3967* F 3 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.6131 -0.0052 -0.3540 0.0030 0.2482 0.0005 -0.0220 0.0157 -0.0091 0.0127 -0.0109 116. (0.08307) BD*( 1) B 1 - F 4 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 -0.0000 -0.0000 -0.8128 -0.0531 -0.3009 -0.0213 -0.0000 0.0000 0.0278 -0.0496 -0.0207 ( 15.73%) -0.3967* F 4 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 0.0000 0.0000 0.7080 -0.0060 0.2482 0.0005 0.0000 0.0000 0.0181 -0.0254 -0.0109 117. (0.08307) BD*( 1) B 1 - F 5 ( 84.27%) 0.9180* B 1 s( 24.19%)p 3.12( 75.44%)d 0.02( 0.37%) -0.0003 0.4918 -0.0001 -0.0082 0.7039 0.0460 0.4064 0.0265 -0.3009 -0.0213 0.0430 -0.0241 -0.0139 0.0248 -0.0207 ( 15.73%) -0.3967* F 5 s( 43.60%)p 1.29( 56.29%)d 0.00( 0.11%) 0.0000 0.6603 0.0048 -0.0051 -0.6131 0.0052 -0.3540 0.0030 0.2482 0.0005 0.0220 -0.0157 -0.0091 0.0127 -0.0109 118. (0.09969) BD*( 1) C 2 - F 6 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) 0.0001 -0.4391 0.0427 0.0074 0.0000 0.0000 -0.8119 -0.0556 -0.3711 -0.0289 -0.0000 0.0000 -0.0475 0.0464 0.0101 ( 25.05%) -0.5005* F 6 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) -0.0000 -0.5374 0.0046 0.0030 0.0000 0.0000 0.7666 -0.0016 0.3502 0.0002 0.0000 0.0000 -0.0171 0.0210 0.0089 119. (0.09969) BD*( 1) C 2 - F 7 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 -0.7031 -0.0482 -0.4059 -0.0278 0.3711 0.0289 0.0402 -0.0412 -0.0238 0.0232 -0.0101 ( 25.05%) -0.5005* F 7 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 0.6639 -0.0014 0.3833 -0.0008 -0.3502 -0.0002 0.0182 -0.0148 -0.0086 0.0105 -0.0089 120. (0.09969) BD*( 1) C 2 - F 8 ( 74.95%) 0.8658* C 2 s( 19.47%)p 4.11( 80.08%)d 0.02( 0.45%) -0.0001 0.4391 -0.0427 -0.0074 0.7031 0.0482 -0.4059 -0.0278 0.3711 0.0289 -0.0402 0.0412 -0.0238 0.0232 -0.0101 ( 25.05%) -0.5005* F 8 s( 28.88%)p 2.46( 71.04%)d 0.00( 0.08%) 0.0000 0.5374 -0.0046 -0.0030 -0.6639 0.0014 0.3833 -0.0008 -0.3502 -0.0002 -0.0182 0.0148 -0.0086 0.0105 -0.0089 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) B 1 - F 3 108.6 150.0 110.4 150.0 1.9 -- -- -- 3. BD ( 1) B 1 - F 4 108.6 270.0 110.4 270.0 1.9 -- -- -- 4. BD ( 1) B 1 - F 5 108.6 30.0 110.4 30.0 1.9 -- -- -- 16. LP ( 1) F 3 -- -- 106.1 150.0 -- -- -- -- 17. LP ( 2) F 3 -- -- 162.1 330.0 -- -- -- -- 18. LP ( 3) F 3 -- -- 90.0 60.0 -- -- -- -- 19. LP ( 1) F 4 -- -- 106.1 270.0 -- -- -- -- 20. LP ( 2) F 4 -- -- 162.1 90.0 -- -- -- -- 21. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 1) F 5 -- -- 106.1 30.0 -- -- -- -- 23. LP ( 2) F 5 -- -- 162.1 210.0 -- -- -- -- 24. LP ( 3) F 5 -- -- 90.0 120.0 -- -- -- -- 25. LP ( 1) F 6 -- -- 63.4 90.0 -- -- -- -- 26. LP ( 2) F 6 -- -- 154.9 90.0 -- -- -- -- 27. LP ( 3) F 6 -- -- 90.0 0.0 -- -- -- -- 28. LP ( 1) F 7 -- -- 63.4 210.0 -- -- -- -- 29. LP ( 2) F 7 -- -- 154.9 210.0 -- -- -- -- 30. LP ( 3) F 7 -- -- 90.0 120.0 -- -- -- -- 31. LP ( 1) F 8 -- -- 63.4 330.0 -- -- -- -- 32. LP ( 2) F 8 -- -- 154.9 330.0 -- -- -- -- 33. LP ( 3) F 8 -- -- 90.0 60.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 2. BD ( 1) B 1 - F 3 / 34. RY*( 1) B 1 0.74 1.65 0.031 2. BD ( 1) B 1 - F 3 /116. BD*( 1) B 1 - F 4 0.85 1.38 0.031 2. BD ( 1) B 1 - F 3 /117. BD*( 1) B 1 - F 5 0.85 1.38 0.031 2. BD ( 1) B 1 - F 3 /120. BD*( 1) C 2 - F 8 1.22 1.20 0.035 3. BD ( 1) B 1 - F 4 / 35. RY*( 2) B 1 0.99 1.65 0.036 3. BD ( 1) B 1 - F 4 /115. BD*( 1) B 1 - F 3 0.85 1.38 0.031 3. BD ( 1) B 1 - F 4 /117. BD*( 1) B 1 - F 5 0.85 1.38 0.031 3. BD ( 1) B 1 - F 4 /118. BD*( 1) C 2 - F 6 1.22 1.20 0.035 4. BD ( 1) B 1 - F 5 / 34. RY*( 1) B 1 0.74 1.65 0.031 4. BD ( 1) B 1 - F 5 /115. BD*( 1) B 1 - F 3 0.85 1.38 0.031 4. BD ( 1) B 1 - F 5 /116. BD*( 1) B 1 - F 4 0.85 1.38 0.031 4. BD ( 1) B 1 - F 5 /119. BD*( 1) C 2 - F 7 1.22 1.20 0.035 5. BD ( 1) C 2 - F 6 / 45. RY*( 2) C 2 0.87 1.85 0.036 5. BD ( 1) C 2 - F 6 /116. BD*( 1) B 1 - F 4 0.57 1.37 0.025 5. BD ( 1) C 2 - F 6 /119. BD*( 1) C 2 - F 7 1.89 1.20 0.044 5. BD ( 1) C 2 - F 6 /120. BD*( 1) C 2 - F 8 1.89 1.20 0.044 6. BD ( 1) C 2 - F 7 / 44. RY*( 1) C 2 0.65 1.85 0.031 6. BD ( 1) C 2 - F 7 /117. BD*( 1) B 1 - F 5 0.57 1.37 0.025 6. BD ( 1) C 2 - F 7 /118. BD*( 1) C 2 - F 6 1.89 1.20 0.044 6. BD ( 1) C 2 - F 7 /120. BD*( 1) C 2 - F 8 1.89 1.20 0.044 7. BD ( 1) C 2 - F 8 / 44. RY*( 1) C 2 0.65 1.85 0.031 7. BD ( 1) C 2 - F 8 /115. BD*( 1) B 1 - F 3 0.57 1.37 0.025 7. BD ( 1) C 2 - F 8 /118. BD*( 1) C 2 - F 6 1.89 1.20 0.044 7. BD ( 1) C 2 - F 8 /119. BD*( 1) C 2 - F 7 1.89 1.20 0.044 8. CR ( 1) B 1 / 46. RY*( 3) C 2 0.77 7.52 0.068 8. CR ( 1) B 1 /114. BD*( 1) B 1 - C 2 0.54 7.13 0.056 9. CR ( 1) C 2 / 36. RY*( 3) B 1 1.71 10.94 0.123 9. CR ( 1) C 2 /114. BD*( 1) B 1 - C 2 2.04 10.69 0.135 9. CR ( 1) C 2 /118. BD*( 1) C 2 - F 6 0.75 10.52 0.081 9. CR ( 1) C 2 /119. BD*( 1) C 2 - F 7 0.75 10.52 0.081 9. CR ( 1) C 2 /120. BD*( 1) C 2 - F 8 0.75 10.52 0.081 10. CR ( 1) F 3 / 34. RY*( 1) B 1 1.35 25.02 0.165 11. CR ( 1) F 4 / 35. RY*( 2) B 1 1.80 25.02 0.190 12. CR ( 1) F 5 / 34. RY*( 1) B 1 1.35 25.02 0.165 13. CR ( 1) F 6 / 45. RY*( 2) C 2 2.19 25.32 0.211 13. CR ( 1) F 6 / 46. RY*( 3) C 2 0.78 25.23 0.125 14. CR ( 1) F 7 / 44. RY*( 1) C 2 1.65 25.32 0.183 14. CR ( 1) F 7 / 45. RY*( 2) C 2 0.55 25.32 0.106 14. CR ( 1) F 7 / 46. RY*( 3) C 2 0.78 25.23 0.125 15. CR ( 1) F 8 / 44. RY*( 1) C 2 1.65 25.32 0.183 15. CR ( 1) F 8 / 45. RY*( 2) C 2 0.55 25.32 0.106 15. CR ( 1) F 8 / 46. RY*( 3) C 2 0.78 25.23 0.125 16. LP ( 1) F 3 / 34. RY*( 1) B 1 4.49 1.53 0.074 16. LP ( 1) F 3 / 35. RY*( 2) B 1 1.50 1.53 0.043 16. LP ( 1) F 3 / 36. RY*( 3) B 1 0.79 1.51 0.031 16. LP ( 1) F 3 / 37. RY*( 4) B 1 1.00 2.12 0.041 17. LP ( 2) F 3 / 36. RY*( 3) B 1 0.94 0.99 0.027 17. LP ( 2) F 3 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 17. LP ( 2) F 3 /116. BD*( 1) B 1 - F 4 3.55 0.74 0.046 17. LP ( 2) F 3 /117. BD*( 1) B 1 - F 5 3.55 0.74 0.046 17. LP ( 2) F 3 /120. BD*( 1) C 2 - F 8 1.28 0.57 0.024 18. LP ( 3) F 3 / 35. RY*( 2) B 1 0.82 1.01 0.026 18. LP ( 3) F 3 /116. BD*( 1) B 1 - F 4 10.62 0.74 0.079 18. LP ( 3) F 3 /117. BD*( 1) B 1 - F 5 10.62 0.74 0.079 19. LP ( 1) F 4 / 35. RY*( 2) B 1 5.99 1.53 0.086 19. LP ( 1) F 4 / 36. RY*( 3) B 1 0.79 1.51 0.031 19. LP ( 1) F 4 / 37. RY*( 4) B 1 1.00 2.12 0.041 20. LP ( 2) F 4 / 36. RY*( 3) B 1 0.94 0.99 0.027 20. LP ( 2) F 4 / 45. RY*( 2) C 2 0.52 1.22 0.023 20. LP ( 2) F 4 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 20. LP ( 2) F 4 /115. BD*( 1) B 1 - F 3 3.55 0.74 0.046 20. LP ( 2) F 4 /117. BD*( 1) B 1 - F 5 3.55 0.74 0.046 20. LP ( 2) F 4 /118. BD*( 1) C 2 - F 6 1.28 0.57 0.024 21. LP ( 3) F 4 / 34. RY*( 1) B 1 1.09 1.01 0.030 21. LP ( 3) F 4 / 38. RY*( 5) B 1 0.54 2.16 0.031 21. LP ( 3) F 4 /115. BD*( 1) B 1 - F 3 10.62 0.74 0.079 21. LP ( 3) F 4 /117. BD*( 1) B 1 - F 5 10.62 0.74 0.079 22. LP ( 1) F 5 / 34. RY*( 1) B 1 4.49 1.53 0.074 22. LP ( 1) F 5 / 35. RY*( 2) B 1 1.50 1.53 0.043 22. LP ( 1) F 5 / 36. RY*( 3) B 1 0.79 1.51 0.031 22. LP ( 1) F 5 / 37. RY*( 4) B 1 1.00 2.12 0.041 23. LP ( 2) F 5 / 36. RY*( 3) B 1 0.94 0.99 0.027 23. LP ( 2) F 5 /114. BD*( 1) B 1 - C 2 9.61 0.73 0.075 23. LP ( 2) F 5 /115. BD*( 1) B 1 - F 3 3.55 0.74 0.046 23. LP ( 2) F 5 /116. BD*( 1) B 1 - F 4 3.55 0.74 0.046 23. LP ( 2) F 5 /119. BD*( 1) C 2 - F 7 1.28 0.57 0.024 24. LP ( 3) F 5 / 35. RY*( 2) B 1 0.82 1.01 0.026 24. LP ( 3) F 5 /115. BD*( 1) B 1 - F 3 10.62 0.74 0.079 24. LP ( 3) F 5 /116. BD*( 1) B 1 - F 4 10.62 0.74 0.079 25. LP ( 1) F 6 / 45. RY*( 2) C 2 6.37 1.92 0.099 25. LP ( 1) F 6 / 46. RY*( 3) C 2 3.14 1.83 0.068 25. LP ( 1) F 6 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 26. LP ( 2) F 6 / 46. RY*( 3) C 2 0.82 1.19 0.028 26. LP ( 2) F 6 / 48. RY*( 5) C 2 0.72 2.46 0.038 26. LP ( 2) F 6 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 26. LP ( 2) F 6 /116. BD*( 1) B 1 - F 4 0.88 0.80 0.024 26. LP ( 2) F 6 /119. BD*( 1) C 2 - F 7 4.92 0.63 0.050 26. LP ( 2) F 6 /120. BD*( 1) C 2 - F 8 4.92 0.63 0.050 27. LP ( 3) F 6 / 44. RY*( 1) C 2 1.24 1.28 0.036 27. LP ( 3) F 6 / 47. RY*( 4) C 2 1.29 2.46 0.051 27. LP ( 3) F 6 /119. BD*( 1) C 2 - F 7 9.92 0.63 0.071 27. LP ( 3) F 6 /120. BD*( 1) C 2 - F 8 9.92 0.63 0.071 28. LP ( 1) F 7 / 44. RY*( 1) C 2 4.78 1.92 0.086 28. LP ( 1) F 7 / 45. RY*( 2) C 2 1.59 1.92 0.049 28. LP ( 1) F 7 / 46. RY*( 3) C 2 3.14 1.83 0.068 28. LP ( 1) F 7 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 29. LP ( 2) F 7 / 46. RY*( 3) C 2 0.82 1.19 0.028 29. LP ( 2) F 7 / 47. RY*( 4) C 2 0.54 2.46 0.033 29. LP ( 2) F 7 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 29. LP ( 2) F 7 /117. BD*( 1) B 1 - F 5 0.88 0.80 0.024 29. LP ( 2) F 7 /118. BD*( 1) C 2 - F 6 4.92 0.63 0.050 29. LP ( 2) F 7 /120. BD*( 1) C 2 - F 8 4.92 0.63 0.050 30. LP ( 3) F 7 / 45. RY*( 2) C 2 0.93 1.28 0.031 30. LP ( 3) F 7 / 48. RY*( 5) C 2 0.97 2.46 0.044 30. LP ( 3) F 7 /118. BD*( 1) C 2 - F 6 9.92 0.63 0.071 30. LP ( 3) F 7 /120. BD*( 1) C 2 - F 8 9.92 0.63 0.071 31. LP ( 1) F 8 / 44. RY*( 1) C 2 4.78 1.92 0.086 31. LP ( 1) F 8 / 45. RY*( 2) C 2 1.59 1.92 0.049 31. LP ( 1) F 8 / 46. RY*( 3) C 2 3.14 1.83 0.068 31. LP ( 1) F 8 /114. BD*( 1) B 1 - C 2 0.83 1.43 0.031 32. LP ( 2) F 8 / 46. RY*( 3) C 2 0.82 1.19 0.028 32. LP ( 2) F 8 / 47. RY*( 4) C 2 0.54 2.46 0.033 32. LP ( 2) F 8 /114. BD*( 1) B 1 - C 2 2.87 0.80 0.043 32. LP ( 2) F 8 /115. BD*( 1) B 1 - F 3 0.88 0.80 0.024 32. LP ( 2) F 8 /118. BD*( 1) C 2 - F 6 4.92 0.63 0.050 32. LP ( 2) F 8 /119. BD*( 1) C 2 - F 7 4.92 0.63 0.050 33. LP ( 3) F 8 / 45. RY*( 2) C 2 0.93 1.28 0.031 33. LP ( 3) F 8 / 48. RY*( 5) C 2 0.97 2.46 0.044 33. LP ( 3) F 8 /118. BD*( 1) C 2 - F 6 9.92 0.63 0.071 33. LP ( 3) F 8 /119. BD*( 1) C 2 - F 7 9.92 0.63 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CBF6) 1. BD ( 1) B 1 - C 2 1.99121 -0.35388 115(g),116(g),117(g) 2. BD ( 1) B 1 - F 3 1.99408 -0.80062 120(v),116(g),117(g),34(g) 3. BD ( 1) B 1 - F 4 1.99408 -0.80062 118(v),35(g),115(g),117(g) 4. BD ( 1) B 1 - F 5 1.99408 -0.80062 119(v),115(g),116(g),34(g) 5. BD ( 1) C 2 - F 6 1.99397 -0.79737 119(g),120(g),45(g),116(v) 6. BD ( 1) C 2 - F 7 1.99397 -0.79737 118(g),120(g),44(g),117(v) 7. BD ( 1) C 2 - F 8 1.99397 -0.79737 118(g),119(g),44(g),115(v) 8. CR ( 1) B 1 1.99930 -6.56442 46(v),114(g) 9. CR ( 1) C 2 1.99915 -10.11759 114(g),36(v),118(g),119(g) 120(g) 10. CR ( 1) F 3 1.99996 -24.17623 34(v) 11. CR ( 1) F 4 1.99996 -24.17623 35(v) 12. CR ( 1) F 5 1.99996 -24.17623 34(v) 13. CR ( 1) F 6 1.99994 -24.26606 45(v),46(v) 14. CR ( 1) F 7 1.99994 -24.26606 44(v),46(v),45(v) 15. CR ( 1) F 8 1.99994 -24.26606 44(v),46(v),45(v) 16. LP ( 1) F 3 1.99028 -0.68481 34(v),35(v),37(v),36(v) 17. LP ( 2) F 3 1.94195 -0.16342 114(v),116(v),117(v),120(r) 36(v) 18. LP ( 3) F 3 1.93988 -0.16178 116(v),117(v),35(v) 19. LP ( 1) F 4 1.99028 -0.68481 35(v),37(v),36(v) 20. LP ( 2) F 4 1.94195 -0.16342 114(v),115(v),117(v),118(r) 36(v),45(r) 21. LP ( 3) F 4 1.93988 -0.16178 115(v),117(v),34(v),38(v) 22. LP ( 1) F 5 1.99028 -0.68481 34(v),35(v),37(v),36(v) 23. LP ( 2) F 5 1.94195 -0.16342 114(v),115(v),116(v),119(r) 36(v) 24. LP ( 3) F 5 1.93988 -0.16178 115(v),116(v),35(v) 25. LP ( 1) F 6 1.98987 -0.86598 45(v),46(v),114(v) 26. LP ( 2) F 6 1.95637 -0.22634 119(v),120(v),114(v),116(r) 46(v),48(v) 27. LP ( 3) F 6 1.93907 -0.22591 119(v),120(v),47(v),44(v) 28. LP ( 1) F 7 1.98987 -0.86598 44(v),46(v),45(v),114(v) 29. LP ( 2) F 7 1.95637 -0.22634 118(v),120(v),114(v),117(r) 46(v),47(v) 30. LP ( 3) F 7 1.93907 -0.22591 118(v),120(v),48(v),45(v) 31. LP ( 1) F 8 1.98987 -0.86598 44(v),46(v),45(v),114(v) 32. LP ( 2) F 8 1.95637 -0.22634 118(v),119(v),114(v),115(r) 46(v),47(v) 33. LP ( 3) F 8 1.93907 -0.22591 118(v),119(v),48(v),45(v) 34. RY*( 1) B 1 0.01989 0.84833 35. RY*( 2) B 1 0.01989 0.84833 36. RY*( 3) B 1 0.01733 0.82473 37. RY*( 4) B 1 0.00315 1.43425 38. RY*( 5) B 1 0.00135 1.99946 39. RY*( 6) B 1 0.00135 1.99946 40. RY*( 7) B 1 0.00115 2.04383 41. RY*( 8) B 1 0.00115 2.04383 42. RY*( 9) B 1 0.00017 2.79670 43. RY*( 10) B 1 0.00011 2.05701 44. RY*( 1) C 2 0.01732 1.05291 45. RY*( 2) C 2 0.01732 1.05291 46. RY*( 3) C 2 0.01408 0.95940 47. RY*( 4) C 2 0.00253 2.23572 48. RY*( 5) C 2 0.00253 2.23572 49. RY*( 6) C 2 0.00205 2.64159 50. RY*( 7) C 2 0.00105 2.51909 51. RY*( 8) C 2 0.00105 2.51909 52. RY*( 9) C 2 0.00035 1.79126 53. RY*( 10) C 2 0.00014 3.89078 54. RY*( 1) F 3 0.00081 2.57205 55. RY*( 2) F 3 0.00014 2.09324 56. RY*( 3) F 3 0.00012 2.12608 57. RY*( 4) F 3 0.00006 1.93189 58. RY*( 5) F 3 0.00005 2.66201 59. RY*( 6) F 3 0.00002 3.49568 60. RY*( 7) F 3 0.00001 2.27296 61. RY*( 8) F 3 0.00002 2.14480 62. RY*( 9) F 3 0.00001 2.09315 63. RY*( 10) F 3 0.00001 2.30916 64. RY*( 1) F 4 0.00081 2.57205 65. RY*( 2) F 4 0.00014 2.09324 66. RY*( 3) F 4 0.00012 2.12608 67. RY*( 4) F 4 0.00006 2.68613 68. RY*( 5) F 4 0.00004 1.90777 69. RY*( 6) F 4 0.00003 3.06955 70. RY*( 7) F 4 0.00002 2.14151 71. RY*( 8) F 4 0.00001 2.71161 72. RY*( 9) F 4 0.00001 2.57238 73. RY*( 10) F 4 0.00001 1.82071 74. RY*( 1) F 5 0.00081 2.57205 75. RY*( 2) F 5 0.00014 2.09324 76. RY*( 3) F 5 0.00012 2.12608 77. RY*( 4) F 5 0.00006 1.93189 78. RY*( 5) F 5 0.00005 2.66201 79. RY*( 6) F 5 0.00002 3.49568 80. RY*( 7) F 5 0.00001 2.27296 81. RY*( 8) F 5 0.00002 2.14480 82. RY*( 9) F 5 0.00001 2.09315 83. RY*( 10) F 5 0.00001 2.30916 84. RY*( 1) F 6 0.00140 2.04349 85. RY*( 2) F 6 0.00065 2.15190 86. RY*( 3) F 6 0.00035 1.81704 87. RY*( 4) F 6 0.00024 2.54909 88. RY*( 5) F 6 0.00007 1.87328 89. RY*( 6) F 6 0.00002 2.32153 90. RY*( 7) F 6 0.00003 3.10512 91. RY*( 8) F 6 0.00001 1.50522 92. RY*( 9) F 6 0.00001 2.97100 93. RY*( 10) F 6 0.00001 2.14100 94. RY*( 1) F 7 0.00140 2.04349 95. RY*( 2) F 7 0.00065 2.15190 96. RY*( 3) F 7 0.00035 1.81704 97. RY*( 4) F 7 0.00024 2.54909 98. RY*( 5) F 7 0.00007 1.87328 99. RY*( 6) F 7 0.00002 2.27354 100. RY*( 7) F 7 0.00003 3.02502 101. RY*( 8) F 7 0.00001 2.31979 102. RY*( 9) F 7 0.00001 1.64347 103. RY*( 10) F 7 0.00001 2.78205 104. RY*( 1) F 8 0.00140 2.04349 105. RY*( 2) F 8 0.00065 2.15190 106. RY*( 3) F 8 0.00035 1.81704 107. RY*( 4) F 8 0.00024 2.54909 108. RY*( 5) F 8 0.00007 1.87328 109. RY*( 6) F 8 0.00002 2.27354 110. RY*( 7) F 8 0.00003 3.02502 111. RY*( 8) F 8 0.00001 2.31979 112. RY*( 9) F 8 0.00001 1.64347 113. RY*( 10) F 8 0.00001 2.78205 114. BD*( 1) B 1 - C 2 0.08986 0.56877 115. BD*( 1) B 1 - F 3 0.08307 0.57580 116. BD*( 1) B 1 - F 4 0.08307 0.57580 117. BD*( 1) B 1 - F 5 0.08307 0.57580 118. BD*( 1) C 2 - F 6 0.09969 0.40426 119. BD*( 1) C 2 - F 7 0.09969 0.40426 120. BD*( 1) C 2 - F 8 0.09969 0.40426 ------------------------------- Total Lewis 65.22575 ( 98.8269%) Valence non-Lewis 0.63816 ( 0.9669%) Rydberg non-Lewis 0.13609 ( 0.2062%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 -1.00000 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 --- -0.0472 -0.0116 -0.0075 5.4657 5.6613 5.7076 Low frequencies --- 48.5169 168.8218 168.8224 Diagonal vibrational polarizability: 11.8529257 11.8523434 11.1348552 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 A2 E E Frequencies -- 48.5011 168.8216 168.8221 Red. masses -- 18.9984 18.5995 18.5995 Frc consts -- 0.0263 0.3123 0.3123 IR Inten -- 0.0000 0.6177 0.6177 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.00 -0.15 -0.00 0.00 -0.00 0.15 -0.00 2 6 0.00 0.00 0.00 -0.17 -0.01 -0.00 -0.01 0.17 0.00 3 9 -0.20 -0.34 0.00 0.03 -0.03 -0.49 0.03 -0.00 -0.30 4 9 0.40 -0.00 0.00 -0.01 0.00 -0.02 -0.00 -0.05 0.57 5 9 -0.20 0.34 -0.00 0.03 0.03 0.51 -0.03 -0.00 -0.27 6 9 0.42 -0.00 0.00 0.03 0.00 -0.02 0.00 -0.07 0.54 7 9 -0.21 0.36 -0.00 0.06 0.02 0.48 -0.01 -0.04 -0.26 8 9 -0.21 -0.36 0.00 0.06 -0.01 -0.46 0.02 -0.04 -0.29 4 5 6 A1 E E Frequencies -- 299.1228 322.8337 322.8342 Red. masses -- 18.4502 18.6311 18.6311 Frc consts -- 0.9726 1.1441 1.1441 IR Inten -- 0.0837 0.3399 0.3399 Atom AN X Y Z X Y Z X Y Z 1 5 -0.00 -0.00 0.18 0.00 -0.09 0.00 0.09 0.00 0.00 2 6 0.00 -0.00 -0.21 -0.01 0.21 -0.00 -0.21 -0.01 -0.00 3 9 -0.07 0.04 0.39 -0.20 -0.31 0.21 0.09 0.21 0.34 4 9 -0.00 -0.08 0.39 0.02 0.03 -0.40 0.43 -0.00 0.02 5 9 0.07 0.04 0.39 0.20 -0.32 0.19 0.08 -0.19 -0.35 6 9 0.00 0.05 -0.38 -0.01 0.06 0.44 -0.29 -0.00 -0.02 7 9 -0.04 -0.03 -0.38 -0.11 0.24 -0.21 -0.11 0.09 0.39 8 9 0.04 -0.03 -0.38 0.10 0.23 -0.24 -0.12 -0.11 -0.38 7 8 9 E E E Frequencies -- 460.6898 460.6909 544.9066 Red. masses -- 18.1608 18.1608 18.1447 Frc consts -- 2.2709 2.2709 3.1743 IR Inten -- 1.3587 1.3586 0.1086 Atom AN X Y Z X Y Z X Y Z 1 5 -0.31 -0.02 0.00 -0.02 0.31 -0.00 0.06 -0.18 -0.00 2 6 -0.10 -0.01 0.00 -0.01 0.10 -0.00 -0.09 0.27 -0.00 3 9 -0.19 0.39 -0.09 -0.39 -0.18 -0.06 0.26 -0.02 0.13 4 9 0.43 -0.03 -0.01 0.03 0.43 0.11 -0.06 -0.30 -0.17 5 9 -0.25 -0.36 0.10 0.36 -0.24 -0.05 -0.14 0.12 0.03 6 9 0.38 -0.02 0.01 0.03 0.22 -0.12 0.13 0.46 0.16 7 9 -0.09 -0.24 -0.11 0.26 -0.25 0.05 0.28 -0.30 -0.03 8 9 -0.05 0.28 0.10 -0.27 -0.21 0.07 -0.45 -0.04 -0.13 10 11 12 E A1 A1 Frequencies -- 544.9073 631.9652 719.0385 Red. masses -- 18.1447 16.9559 18.2512 Frc consts -- 3.1743 3.9899 5.5596 IR Inten -- 0.1086 30.7816 0.0785 Atom AN X Y Z X Y Z X Y Z 1 5 0.18 0.06 -0.00 0.00 -0.00 0.45 -0.00 0.00 -0.14 2 6 -0.27 -0.09 -0.00 -0.00 -0.00 0.24 0.00 -0.00 0.29 3 9 0.11 -0.22 0.11 0.37 -0.21 -0.05 -0.23 0.13 -0.05 4 9 -0.17 0.10 0.06 -0.00 0.43 -0.05 -0.00 -0.26 -0.05 5 9 0.25 0.18 -0.17 -0.37 -0.21 -0.05 0.23 0.13 -0.05 6 9 0.38 -0.16 -0.06 0.00 0.23 -0.09 -0.00 0.48 0.02 7 9 -0.38 -0.31 0.17 -0.20 -0.12 -0.09 -0.41 -0.24 0.02 8 9 -0.12 0.42 -0.11 0.20 -0.12 -0.09 0.41 -0.24 0.02 13 14 15 A1 E E Frequencies -- 978.4110 1094.1152 1094.1302 Red. masses -- 12.9175 13.0590 13.0592 Frc consts -- 7.2857 9.2106 9.2109 IR Inten -- 319.1060 262.2463 262.3852 Atom AN X Y Z X Y Z X Y Z 1 5 -0.00 -0.00 0.80 -0.02 -0.00 -0.00 0.00 -0.02 0.00 2 6 0.00 -0.00 0.37 0.92 0.01 -0.00 -0.01 0.92 0.00 3 9 -0.16 0.09 -0.14 -0.02 0.01 -0.03 0.02 -0.01 0.02 4 9 0.00 -0.18 -0.14 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 5 9 0.16 0.09 -0.14 -0.02 -0.01 0.03 -0.01 -0.01 0.02 6 9 -0.00 -0.11 -0.09 -0.07 -0.00 -0.00 0.00 -0.28 -0.13 7 9 0.10 0.06 -0.09 -0.23 -0.09 0.11 -0.09 -0.12 0.06 8 9 -0.10 0.06 -0.09 -0.23 0.09 -0.11 0.09 -0.12 0.06 16 17 18 E E A1 Frequencies -- 1144.9490 1144.9584 1338.5521 Red. masses -- 12.0444 12.0443 12.3558 Frc consts -- 9.3027 9.3027 13.0434 IR Inten -- 248.6467 248.4792 4.0466 Atom AN X Y Z X Y Z X Y Z 1 5 0.93 -0.03 0.00 0.03 0.93 -0.00 0.00 -0.00 -0.48 2 6 -0.04 0.00 -0.00 -0.00 -0.04 0.00 0.00 -0.00 0.83 3 9 -0.22 0.10 -0.08 0.09 -0.10 0.04 0.03 -0.02 0.04 4 9 -0.05 0.01 0.00 -0.00 -0.27 -0.09 -0.00 0.04 0.04 5 9 -0.21 -0.09 0.07 -0.10 -0.11 0.05 -0.03 -0.02 0.04 6 9 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.00 -0.11 -0.12 7 9 -0.02 -0.01 0.03 -0.01 -0.00 0.02 0.09 0.05 -0.12 8 9 -0.02 0.01 -0.03 0.01 -0.00 0.01 -0.09 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Atom 7 has atomic number 9 and mass 18.99840 Atom 8 has atomic number 9 and mass 18.99840 Molecular mass: 136.99972 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 683.210541115.093311115.09331 X 0.00000 -0.11043 0.99388 Y 0.00000 0.99388 0.11043 Z 1.00000 -0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12677 0.07767 0.07767 Rotational constants (GHZ): 2.64156 1.61847 1.61847 Zero-point vibrational energy 68715.0 (Joules/Mol) 16.42328 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 69.78 242.90 242.90 430.37 464.49 (Kelvin) 464.49 662.83 662.83 784.00 784.00 909.26 1034.54 1407.72 1574.19 1574.21 1647.33 1647.34 1925.88 Zero-point correction= 0.026172 (Hartree/Particle) Thermal correction to Energy= 0.033558 Thermal correction to Enthalpy= 0.034502 Thermal correction to Gibbs Free Energy= -0.005490 Sum of electronic and zero-point Energies= -662.225438 Sum of electronic and thermal Energies= -662.218053 Sum of electronic and thermal Enthalpies= -662.217108 Sum of electronic and thermal Free Energies= -662.257100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.058 24.960 84.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.656 Rotational 0.889 2.981 26.048 Vibrational 19.280 18.998 17.465 Vibration 1 0.595 1.978 4.878 Vibration 2 0.625 1.881 2.449 Vibration 3 0.625 1.881 2.449 Vibration 4 0.692 1.675 1.422 Vibration 5 0.708 1.630 1.296 Vibration 6 0.708 1.630 1.296 Vibration 7 0.819 1.337 0.764 Vibration 8 0.819 1.337 0.764 Vibration 9 0.900 1.151 0.555 Vibration 10 0.900 1.151 0.555 Q Log10(Q) Ln(Q) Total Bot 0.335070D+03 2.525135 5.814339 Total V=0 0.366001D+15 14.563482 33.533656 Vib (Bot) 0.483380D-10 -10.315711 -23.752803 Vib (Bot) 1 0.426284D+01 0.629699 1.449935 Vib (Bot) 2 0.119418D+01 0.077069 0.177458 Vib (Bot) 3 0.119417D+01 0.077068 0.177455 Vib (Bot) 4 0.636094D+00 -0.196479 -0.452409 Vib (Bot) 5 0.581299D+00 -0.235601 -0.542490 Vib (Bot) 6 0.581298D+00 -0.235601 -0.542492 Vib (Bot) 7 0.368992D+00 -0.432983 -0.996981 Vib (Bot) 8 0.368991D+00 -0.432985 -0.996984 Vib (Bot) 9 0.289405D+00 -0.538495 -1.239929 Vib (Bot) 10 0.289404D+00 -0.538495 -1.239931 Vib (V=0) 0.528002D+02 1.722636 3.966515 Vib (V=0) 1 0.479206D+01 0.680522 1.566960 Vib (V=0) 2 0.179463D+01 0.253974 0.584798 Vib (V=0) 3 0.179462D+01 0.253973 0.584796 Vib (V=0) 4 0.130908D+01 0.116967 0.269327 Vib (V=0) 5 0.126675D+01 0.102692 0.236456 Vib (V=0) 6 0.126675D+01 0.102691 0.236455 Vib (V=0) 7 0.112141D+01 0.049766 0.114590 Vib (V=0) 8 0.112141D+01 0.049766 0.114589 Vib (V=0) 9 0.107772D+01 0.032504 0.074843 Vib (V=0) 10 0.107772D+01 0.032504 0.074843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630280D+08 7.799533 17.959089 Rotational 0.109980D+06 5.041313 11.608052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 -0.000423209 2 6 0.000000000 0.000000000 0.000612736 3 9 -0.000000000 0.000104902 0.000155409 4 9 -0.000090848 -0.000052451 0.000155409 5 9 0.000090848 -0.000052451 0.000155409 6 9 -0.000131121 -0.000075703 -0.000218584 7 9 0.000131121 -0.000075703 -0.000218584 8 9 -0.000000000 0.000151406 -0.000218584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612736 RMS 0.000190627 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000248553 RMS 0.000156748 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 --- 0.00167 0.07486 0.07486 0.08685 0.08685 Eigenvalues --- 0.15319 0.15320 0.16996 0.20540 0.20540 Eigenvalues --- 0.28413 0.28580 0.28580 0.30333 0.30333 Eigenvalues --- 0.35015 0.40200 0.48137 Angle between quadratic step and forces= 8.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073721 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 6.99D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11252 -0.00004 0.00000 0.00017 0.00017 3.11269 R2 2.65739 0.00005 0.00000 0.00009 0.00009 2.65748 R3 2.65739 0.00005 0.00000 0.00009 0.00009 2.65748 R4 2.65739 0.00005 0.00000 0.00009 0.00009 2.65748 R5 2.60109 -0.00023 0.00000 -0.00058 -0.00058 2.60051 R6 2.60109 -0.00023 0.00000 -0.00058 -0.00058 2.60051 R7 2.60109 -0.00023 0.00000 -0.00058 -0.00058 2.60051 A1 1.89466 -0.00025 0.00000 -0.00074 -0.00074 1.89392 A2 1.89466 -0.00025 0.00000 -0.00074 -0.00074 1.89392 A3 1.89466 -0.00025 0.00000 -0.00074 -0.00074 1.89392 A4 1.92633 0.00024 0.00000 0.00072 0.00072 1.92705 A5 1.92633 0.00024 0.00000 0.00072 0.00072 1.92705 A6 1.92633 0.00024 0.00000 0.00072 0.00072 1.92705 A7 1.99083 -0.00015 0.00000 -0.00046 -0.00046 1.99036 A8 1.99083 -0.00015 0.00000 -0.00046 -0.00046 1.99036 A9 1.99083 -0.00015 0.00000 -0.00046 -0.00046 1.99036 A10 1.82406 0.00018 0.00000 0.00054 0.00054 1.82459 A11 1.82406 0.00018 0.00000 0.00054 0.00054 1.82459 A12 1.82406 0.00018 0.00000 0.00054 0.00054 1.82459 D1 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 D2 1.04720 -0.00000 0.00000 -0.00000 -0.00000 1.04720 D3 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -1.04720 0.00000 0.00000 -0.00000 0.00000 -1.04720 D6 1.04720 -0.00000 0.00000 -0.00000 0.00000 1.04720 D7 1.04720 0.00000 0.00000 -0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 -0.00000 0.00000 -0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-9.866246D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6471 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4062 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4062 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4062 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3764 -DE/DX = -0.0002 ! ! R6 R(2,7) 1.3764 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3764 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 108.5561 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 108.5561 -DE/DX = -0.0002 ! ! A3 A(2,1,5) 108.5561 -DE/DX = -0.0002 ! ! A4 A(3,1,4) 110.3707 -DE/DX = 0.0002 ! ! A5 A(3,1,5) 110.3707 -DE/DX = 0.0002 ! ! A6 A(4,1,5) 110.3707 -DE/DX = 0.0002 ! ! A7 A(1,2,6) 114.0661 -DE/DX = -0.0002 ! ! A8 A(1,2,7) 114.0661 -DE/DX = -0.0002 ! ! A9 A(1,2,8) 114.0661 -DE/DX = -0.0002 ! ! A10 A(6,2,7) 104.5107 -DE/DX = 0.0002 ! ! A11 A(6,2,8) 104.5107 -DE/DX = 0.0002 ! ! A12 A(7,2,8) 104.5107 -DE/DX = 0.0002 ! ! D1 D(3,1,2,6) -60.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) -60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 60.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -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 0.887063D+00 0.225469D+01 0.752083D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.887063D+00 0.225469D+01 0.752083D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.253269D+02 0.375306D+01 0.417585D+01 aniso 0.190489D+00 0.282276D-01 0.314074D-01 xx 0.253905D+02 0.376248D+01 0.418633D+01 yx 0.106948D-03 0.158480D-04 0.176333D-04 yy 0.253904D+02 0.376246D+01 0.418631D+01 zx -0.411037D-03 -0.609093D-04 -0.677708D-04 zy -0.237307D-03 -0.351652D-04 -0.391266D-04 zz 0.251999D+02 0.373425D+01 0.415491D+01 ---------------------------------------------------------------------- Dipole orientation: 5 0.00000000 0.00000008 -0.19980241 6 -0.00000000 0.00000008 2.91271834 9 -0.00000059 2.51924029 -1.04547016 9 -2.18172572 -1.25962053 -1.04547016 9 2.18172631 -1.25961951 -1.04547016 9 2.05680295 1.18749647 3.97341682 9 -2.05680351 1.18749550 3.97341682 9 0.00000056 -2.37499171 3.97341682 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.887063D+00 0.225469D+01 0.752083D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.887063D+00 0.225469D+01 0.752083D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.253269D+02 0.375306D+01 0.417585D+01 aniso 0.190489D+00 0.282276D-01 0.314074D-01 xx 0.253905D+02 0.376248D+01 0.418633D+01 yx 0.106948D-03 0.158480D-04 0.176333D-04 yy 0.253904D+02 0.376246D+01 0.418631D+01 zx -0.411037D-03 -0.609093D-04 -0.677708D-04 zy -0.237307D-03 -0.351652D-04 -0.391266D-04 zz 0.251999D+02 0.373425D+01 0.415491D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-AMD01N01\Freq\RB3LYP\6-31G(d,p)\C1B1F6(1-)\LANGEAL\19-Jan-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\CF3BF3_B3LYP_631Gdp_fopt\\-1,1\B,0.,0.0000000443,-0.1057308835\ C,0.,0.0000000443,1.5413441674\F,-0.0000003131,1.3331245513,-0.5532389 844\F,-1.1545195329,-0.6665624803,-0.5532389844\F,1.154519846,-0.66656 19381,-0.5532389844\F,1.0884132494,0.6283960676,2.1026416298\F,-1.0884 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punched. LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 4 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 88 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 16 at Mon Jan 19 11:19:43 2026.