Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112133/Gau-4039.inp" -scrdir="/scratch/webmo-13362/112133/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4040. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------- BF4(-1) tetrafluoroborate ------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.40947 B2 1.40947 B3 1.40947 B4 1.40947 A1 109.47122 A2 109.47122 A3 109.47122 D1 -120. D2 120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.409472 3 9 0 1.328863 0.000000 -0.469824 4 9 0 -0.664431 1.150829 -0.469824 5 9 0 -0.664431 -1.150829 -0.469824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.409472 0.000000 3 F 1.409472 2.301658 0.000000 4 F 1.409472 2.301658 2.301658 0.000000 5 F 1.409472 2.301658 2.301658 2.301658 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 9 0 0.813759 0.813759 0.813759 3 9 0 -0.813759 -0.813759 0.813759 4 9 0 0.813759 -0.813759 -0.813759 5 9 0 -0.813759 0.813759 -0.813759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0213269 5.0213269 5.0213269 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 179.3167428115 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 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= 75 RedAO= T EigKep= 1.68D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5124611. 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) = -424.499097238 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.41644 -24.41643 -24.41643 -24.41643 -6.61516 Alpha occ. eigenvalues -- -0.95438 -0.90031 -0.90031 -0.90031 -0.31334 Alpha occ. eigenvalues -- -0.25457 -0.25457 -0.25457 -0.16773 -0.16773 Alpha occ. eigenvalues -- -0.14953 -0.14953 -0.14953 -0.11508 -0.11508 Alpha occ. eigenvalues -- -0.11508 Alpha virt. eigenvalues -- 0.45857 0.49592 0.49592 0.49592 0.69894 Alpha virt. eigenvalues -- 0.69894 0.69894 0.77853 1.28102 1.28102 Alpha virt. eigenvalues -- 1.30435 1.30435 1.30435 1.40562 1.54645 Alpha virt. eigenvalues -- 1.54645 1.56909 1.56909 1.56909 1.65509 Alpha virt. eigenvalues -- 1.65509 1.65509 1.83015 1.83015 1.83015 Alpha virt. eigenvalues -- 2.00289 2.00289 2.00289 2.09330 2.09330 Alpha virt. eigenvalues -- 2.09330 2.10739 2.10739 2.17792 2.17792 Alpha virt. eigenvalues -- 2.17792 2.23710 2.23710 2.23710 2.32639 Alpha virt. eigenvalues -- 2.71564 2.71564 2.71564 2.98225 2.98225 Alpha virt. eigenvalues -- 3.21011 3.21011 3.21011 3.36659 3.87161 Alpha virt. eigenvalues -- 4.42383 4.42383 4.42383 5.45869 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -24.41644 -24.41643 -24.41643 -24.41643 -6.61516 1 1 B 1S 0.00001 0.00000 0.00000 0.00000 0.99316 2 2S 0.00098 0.00000 0.00000 0.00000 0.05110 3 2PX 0.00000 0.00086 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00086 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00086 0.00000 6 3S -0.00269 0.00000 0.00000 0.00000 -0.00503 7 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00097 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00097 0.00000 10 4XX 0.00043 0.00000 0.00000 0.00000 -0.00739 11 4YY 0.00043 0.00000 0.00000 0.00000 -0.00739 12 4ZZ 0.00043 0.00000 0.00000 0.00000 -0.00739 13 4XY 0.00000 0.00000 0.00000 0.00051 0.00000 14 4XZ 0.00000 0.00000 0.00051 0.00000 0.00000 15 4YZ 0.00000 0.00051 0.00000 0.00000 0.00000 16 2 F 1S 0.49645 0.49647 0.49647 0.49647 0.00006 17 2S 0.00968 0.00965 0.00965 0.00965 0.00139 18 2PX -0.00016 -0.00014 -0.00012 -0.00012 -0.00031 19 2PY -0.00016 -0.00012 -0.00014 -0.00012 -0.00031 20 2PZ -0.00016 -0.00012 -0.00012 -0.00014 -0.00031 21 3S 0.00834 0.00802 0.00802 0.00802 -0.00496 22 3PX 0.00017 0.00014 0.00007 0.00007 0.00151 23 3PY 0.00017 0.00007 0.00014 0.00007 0.00151 24 3PZ 0.00017 0.00007 0.00007 0.00014 0.00151 25 4XX -0.00426 -0.00418 -0.00420 -0.00420 0.00083 26 4YY -0.00426 -0.00420 -0.00418 -0.00420 0.00083 27 4ZZ -0.00426 -0.00420 -0.00420 -0.00418 0.00083 28 4XY -0.00015 -0.00005 -0.00005 -0.00015 -0.00004 29 4XZ -0.00015 -0.00005 -0.00015 -0.00005 -0.00004 30 4YZ -0.00015 -0.00015 -0.00005 -0.00005 -0.00004 31 3 F 1S 0.49645 -0.49647 -0.49647 0.49647 0.00006 32 2S 0.00968 -0.00965 -0.00965 0.00965 0.00139 33 2PX 0.00016 -0.00014 -0.00012 0.00012 0.00031 34 2PY 0.00016 -0.00012 -0.00014 0.00012 0.00031 35 2PZ -0.00016 0.00012 0.00012 -0.00014 -0.00031 36 3S 0.00834 -0.00802 -0.00802 0.00802 -0.00496 37 3PX -0.00017 0.00014 0.00007 -0.00007 -0.00151 38 3PY -0.00017 0.00007 0.00014 -0.00007 -0.00151 39 3PZ 0.00017 -0.00007 -0.00007 0.00014 0.00151 40 4XX -0.00426 0.00418 0.00420 -0.00420 0.00083 41 4YY -0.00426 0.00420 0.00418 -0.00420 0.00083 42 4ZZ -0.00426 0.00420 0.00420 -0.00418 0.00083 43 4XY -0.00015 0.00005 0.00005 -0.00015 -0.00004 44 4XZ 0.00015 -0.00005 -0.00015 0.00005 0.00004 45 4YZ 0.00015 -0.00015 -0.00005 0.00005 0.00004 46 4 F 1S 0.49645 0.49647 -0.49647 -0.49647 0.00006 47 2S 0.00968 0.00965 -0.00965 -0.00965 0.00139 48 2PX -0.00016 -0.00014 0.00012 0.00012 -0.00031 49 2PY 0.00016 0.00012 -0.00014 -0.00012 0.00031 50 2PZ 0.00016 0.00012 -0.00012 -0.00014 0.00031 51 3S 0.00834 0.00802 -0.00802 -0.00802 -0.00496 52 3PX 0.00017 0.00014 -0.00007 -0.00007 0.00151 53 3PY -0.00017 -0.00007 0.00014 0.00007 -0.00151 54 3PZ -0.00017 -0.00007 0.00007 0.00014 -0.00151 55 4XX -0.00426 -0.00418 0.00420 0.00420 0.00083 56 4YY -0.00426 -0.00420 0.00418 0.00420 0.00083 57 4ZZ -0.00426 -0.00420 0.00420 0.00418 0.00083 58 4XY 0.00015 0.00005 -0.00005 -0.00015 0.00004 59 4XZ 0.00015 0.00005 -0.00015 -0.00005 0.00004 60 4YZ -0.00015 -0.00015 0.00005 0.00005 -0.00004 61 5 F 1S 0.49645 -0.49647 0.49647 -0.49647 0.00006 62 2S 0.00968 -0.00965 0.00965 -0.00965 0.00139 63 2PX 0.00016 -0.00014 0.00012 -0.00012 0.00031 64 2PY -0.00016 0.00012 -0.00014 0.00012 -0.00031 65 2PZ 0.00016 -0.00012 0.00012 -0.00014 0.00031 66 3S 0.00834 -0.00802 0.00802 -0.00802 -0.00496 67 3PX -0.00017 0.00014 -0.00007 0.00007 -0.00151 68 3PY 0.00017 -0.00007 0.00014 -0.00007 0.00151 69 3PZ -0.00017 0.00007 -0.00007 0.00014 -0.00151 70 4XX -0.00426 0.00418 -0.00420 0.00420 0.00083 71 4YY -0.00426 0.00420 -0.00418 0.00420 0.00083 72 4ZZ -0.00426 0.00420 -0.00420 0.00418 0.00083 73 4XY 0.00015 -0.00005 0.00005 -0.00015 0.00004 74 4XZ -0.00015 0.00005 -0.00015 0.00005 -0.00004 75 4YZ 0.00015 -0.00015 0.00005 -0.00005 0.00004 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -0.95438 -0.90031 -0.90031 -0.90031 -0.31334 1 1 B 1S -0.09433 0.00000 0.00000 0.00000 -0.14770 2 2S 0.12236 0.00000 0.00000 0.00000 0.29182 3 2PX 0.00000 0.00000 0.00000 0.10970 0.00000 4 2PY 0.00000 0.10970 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.10970 0.00000 0.00000 6 3S 0.02114 0.00000 0.00000 0.00000 0.01472 7 3PX 0.00000 0.00000 0.00000 0.00804 0.00000 8 3PY 0.00000 0.00804 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00804 0.00000 0.00000 10 4XX -0.00672 0.00000 0.00000 0.00000 -0.01038 11 4YY -0.00672 0.00000 0.00000 0.00000 -0.01038 12 4ZZ -0.00672 0.00000 0.00000 0.00000 -0.01038 13 4XY 0.00000 0.00000 0.02923 0.00000 0.00000 14 4XZ 0.00000 0.02923 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.02923 0.00000 16 2 F 1S -0.10941 -0.11602 -0.11602 -0.11602 0.03914 17 2S 0.23952 0.26042 0.26042 0.26042 -0.08573 18 2PX -0.02535 -0.02099 -0.02099 -0.01196 -0.15279 19 2PY -0.02535 -0.01196 -0.02099 -0.02099 -0.15279 20 2PZ -0.02535 -0.02099 -0.01196 -0.02099 -0.15279 21 3S 0.23383 0.23835 0.23835 0.23835 -0.12562 22 3PX -0.01472 -0.00416 -0.00416 -0.00170 -0.10558 23 3PY -0.01472 -0.00170 -0.00416 -0.00416 -0.10558 24 3PZ -0.01472 -0.00416 -0.00170 -0.00416 -0.10558 25 4XX 0.00754 0.00773 0.00773 0.00681 0.00459 26 4YY 0.00754 0.00681 0.00773 0.00773 0.00459 27 4ZZ 0.00754 0.00773 0.00681 0.00773 0.00459 28 4XY 0.00507 0.00163 0.00216 0.00163 0.00719 29 4XZ 0.00507 0.00216 0.00163 0.00163 0.00719 30 4YZ 0.00507 0.00163 0.00163 0.00216 0.00719 31 3 F 1S -0.10941 0.11602 -0.11602 0.11602 0.03914 32 2S 0.23952 -0.26042 0.26042 -0.26042 -0.08573 33 2PX 0.02535 -0.02099 0.02099 -0.01196 0.15279 34 2PY 0.02535 -0.01196 0.02099 -0.02099 0.15279 35 2PZ -0.02535 0.02099 -0.01196 0.02099 -0.15279 36 3S 0.23383 -0.23835 0.23835 -0.23835 -0.12562 37 3PX 0.01472 -0.00416 0.00416 -0.00170 0.10558 38 3PY 0.01472 -0.00170 0.00416 -0.00416 0.10558 39 3PZ -0.01472 0.00416 -0.00170 0.00416 -0.10558 40 4XX 0.00754 -0.00773 0.00773 -0.00681 0.00459 41 4YY 0.00754 -0.00681 0.00773 -0.00773 0.00459 42 4ZZ 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0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 56 57 58 59 60 56 4YY 0.00208 57 4ZZ 0.00051 0.00208 58 4XY 0.00000 0.00000 0.00039 59 4XZ 0.00000 0.00000 0.00000 0.00039 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 61 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00002 0.00005 -0.00003 0.00000 0.00000 67 3PX 0.00014 0.00004 0.00009 0.00000 0.00000 68 3PY 0.00012 0.00004 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00003 0.00003 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 F 1S 2.08340 62 2S -0.05043 0.54229 63 2PX 0.00000 0.00000 0.80227 64 2PY 0.00000 0.00000 0.00000 0.80227 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.80227 66 3S -0.03750 0.40653 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.27506 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.27506 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.27506 70 4XX -0.00049 0.00533 0.00000 0.00000 0.00000 71 4YY -0.00049 0.00533 0.00000 0.00000 0.00000 72 4ZZ -0.00049 0.00533 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3S 0.63544 67 3PX 0.00000 0.38073 68 3PY 0.00000 0.00000 0.38073 69 3PZ 0.00000 0.00000 0.00000 0.38073 70 4XX -0.00009 0.00000 0.00000 0.00000 0.00208 71 4YY -0.00009 0.00000 0.00000 0.00000 0.00051 72 4ZZ -0.00009 0.00000 0.00000 0.00000 0.00051 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 4YY 0.00208 72 4ZZ 0.00051 0.00208 73 4XY 0.00000 0.00000 0.00039 74 4XZ 0.00000 0.00000 0.00000 0.00039 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 Gross orbital populations: 1 1 1 B 1S 1.99139 2 2S 0.47970 3 2PX 0.42621 4 2PY 0.42621 5 2PZ 0.42621 6 3S 0.03755 7 3PX 0.16332 8 3PY 0.16332 9 3PZ 0.16332 10 4XX 0.00162 11 4YY 0.00162 12 4ZZ 0.00162 13 4XY 0.05075 14 4XZ 0.05075 15 4YZ 0.05075 16 2 F 1S 1.99301 17 2S 0.93638 18 2PX 1.11272 19 2PY 1.11272 20 2PZ 1.11272 21 3S 0.93296 22 3PX 0.71146 23 3PY 0.71146 24 3PZ 0.71146 25 4XX 0.01686 26 4YY 0.01686 27 4ZZ 0.01686 28 4XY 0.00197 29 4XZ 0.00197 30 4YZ 0.00197 31 3 F 1S 1.99301 32 2S 0.93638 33 2PX 1.11272 34 2PY 1.11272 35 2PZ 1.11272 36 3S 0.93296 37 3PX 0.71146 38 3PY 0.71146 39 3PZ 0.71146 40 4XX 0.01686 41 4YY 0.01686 42 4ZZ 0.01686 43 4XY 0.00197 44 4XZ 0.00197 45 4YZ 0.00197 46 4 F 1S 1.99301 47 2S 0.93638 48 2PX 1.11272 49 2PY 1.11272 50 2PZ 1.11272 51 3S 0.93296 52 3PX 0.71146 53 3PY 0.71146 54 3PZ 0.71146 55 4XX 0.01686 56 4YY 0.01686 57 4ZZ 0.01686 58 4XY 0.00197 59 4XZ 0.00197 60 4YZ 0.00197 61 5 F 1S 1.99301 62 2S 0.93638 63 2PX 1.11272 64 2PY 1.11272 65 2PZ 1.11272 66 3S 0.93296 67 3PX 0.71146 68 3PY 0.71146 69 3PZ 0.71146 70 4XX 0.01686 71 4YY 0.01686 72 4ZZ 0.01686 73 4XY 0.00197 74 4XZ 0.00197 75 4YZ 0.00197 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.116958 0.329355 0.329355 0.329355 0.329355 2 F 0.329355 9.136718 -0.024889 -0.024889 -0.024889 3 F 0.329355 -0.024889 9.136718 -0.024889 -0.024889 4 F 0.329355 -0.024889 -0.024889 9.136718 -0.024889 5 F 0.329355 -0.024889 -0.024889 -0.024889 9.136718 Mulliken charges: 1 1 B 0.565621 2 F -0.391405 3 F -0.391405 4 F -0.391405 5 F -0.391405 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.565621 2 F -0.391405 3 F -0.391405 4 F -0.391405 5 F -0.391405 Electronic spatial extent (au): = 321.3772 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5826 YY= -29.5826 ZZ= -29.5826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -3.9632 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.4135 YYYY= -98.4135 ZZZZ= -98.4135 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.5215 XXZZ= -34.5215 YYZZ= -34.5215 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.793167428115D+02 E-N=-1.382213222896D+03 KE= 4.217686855198D+02 Symmetry A KE= 1.205299567186D+02 Symmetry B1 KE= 1.004129096004D+02 Symmetry B2 KE= 1.004129096004D+02 Symmetry B3 KE= 1.004129096004D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.416438 37.079066 2 (T2)--O -24.416431 37.080983 3 (T2)--O -24.416431 37.080983 4 (T2)--O -24.416431 37.080983 5 (A1)--O -6.615155 10.808838 6 (A1)--O -0.954380 3.461950 7 (T2)--O -0.900311 3.845021 8 (T2)--O -0.900311 3.845021 9 (T2)--O -0.900311 3.845021 10 (A1)--O -0.313344 2.910937 11 (T2)--O -0.254566 2.722697 12 (T2)--O -0.254566 2.722697 13 (T2)--O -0.254566 2.722697 14 (E)--O -0.167727 3.002094 15 (E)--O -0.167727 3.002094 16 (T2)--O -0.149533 3.164068 17 (T2)--O -0.149533 3.164068 18 (T2)--O -0.149533 3.164068 19 (T1)--O -0.115078 3.393686 20 (T1)--O -0.115078 3.393686 21 (T1)--O -0.115078 3.393686 22 (A1)--V 0.458568 2.314875 23 (T2)--V 0.495925 2.020277 24 (T2)--V 0.495925 2.020277 25 (T2)--V 0.495925 2.020277 26 (T2)--V 0.698942 2.446367 27 (T2)--V 0.698942 2.446367 28 (T2)--V 0.698942 2.446367 29 (A1)--V 0.778534 3.276202 30 (E)--V 1.281024 4.211509 31 (E)--V 1.281024 4.211509 32 (T2)--V 1.304351 3.423754 33 (T2)--V 1.304351 3.423754 34 (T2)--V 1.304351 3.423754 35 (A1)--V 1.405619 3.878763 36 (E)--V 1.546452 2.696319 37 (E)--V 1.546452 2.696319 38 (T1)--V 1.569086 4.591738 39 (T1)--V 1.569086 4.591738 40 (T1)--V 1.569086 4.591738 41 (T2)--V 1.655086 3.517242 42 (T2)--V 1.655086 3.517242 43 (T2)--V 1.655086 3.517242 44 (T2)--V 1.830154 3.696193 45 (T2)--V 1.830154 3.696193 46 (T2)--V 1.830154 3.696193 47 (T2)--V 2.002895 3.739299 48 (T2)--V 2.002895 3.739299 49 (T2)--V 2.002895 3.739299 50 (T1)--V 2.093297 2.834754 51 (T1)--V 2.093297 2.834754 52 (T1)--V 2.093297 2.834754 53 (E)--V 2.107391 2.857860 54 (E)--V 2.107391 2.857860 55 (T2)--V 2.177923 3.603974 56 (T2)--V 2.177923 3.603974 57 (T2)--V 2.177923 3.603974 58 (T1)--V 2.237097 3.216762 59 (T1)--V 2.237097 3.216762 60 (T1)--V 2.237097 3.216762 61 (A1)--V 2.326392 3.666294 62 (T2)--V 2.715642 4.100700 63 (T2)--V 2.715642 4.100700 64 (T2)--V 2.715642 4.100700 65 (E)--V 2.982249 3.862344 66 (E)--V 2.982249 3.862344 67 (T2)--V 3.210111 5.063350 68 (T2)--V 3.210111 5.063350 69 (T2)--V 3.210111 5.063350 70 (A1)--V 3.366587 6.166540 71 (A1)--V 3.871610 7.698163 72 (T2)--V 4.423829 11.893072 73 (T2)--V 4.423829 11.893072 74 (T2)--V 4.423829 11.893072 75 (A1)--V 5.458685 14.069705 Total kinetic energy from orbitals= 4.217686855198D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112133/Gau-4040.EIn" output file "/scratch/webmo-13362/112133/Gau-4040.EOu" message file "/scratch/webmo-13362/112133/Gau-4040.EMs" fchk file "/scratch/webmo-13362/112133/Gau-4040.EFC" mat. el file "/scratch/webmo-13362/112133/Gau-4040.EUF" Writing Wrt12E file "/scratch/webmo-13362/112133/Gau-4040.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 2850 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: BF4(-1) tetrafluoroborate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.61512 2 B 1 s Val( 2s) 0.44903 0.38284 3 B 1 s Ryd( 3s) 0.00243 2.01573 4 B 1 s Ryd( 4s) 0.00000 3.26491 5 B 1 px Val( 2p) 0.37390 0.38391 6 B 1 px Ryd( 3p) 0.01926 0.70720 7 B 1 py Val( 2p) 0.37390 0.38391 8 B 1 py Ryd( 3p) 0.01926 0.70720 9 B 1 pz Val( 2p) 0.37390 0.38391 10 B 1 pz Ryd( 3p) 0.01926 0.70720 11 B 1 dxy Ryd( 3d) 0.00242 2.31757 12 B 1 dxz Ryd( 3d) 0.00242 2.31757 13 B 1 dyz Ryd( 3d) 0.00242 2.31757 14 B 1 dx2y2 Ryd( 3d) 0.00174 2.25728 15 B 1 dz2 Ryd( 3d) 0.00174 2.25728 16 F 2 s Cor( 1s) 2.00000 -24.41641 17 F 2 s Val( 2s) 1.87416 -0.78646 18 F 2 s Ryd( 3s) 0.00089 2.51554 19 F 2 s Ryd( 4s) 0.00001 3.84170 20 F 2 px Val( 2p) 1.90279 -0.14360 21 F 2 px Ryd( 3p) 0.00015 1.72453 22 F 2 py Val( 2p) 1.90279 -0.14360 23 F 2 py Ryd( 3p) 0.00015 1.72453 24 F 2 pz Val( 2p) 1.90279 -0.14360 25 F 2 pz Ryd( 3p) 0.00015 1.72453 26 F 2 dxy Ryd( 3d) 0.00135 2.30288 27 F 2 dxz Ryd( 3d) 0.00135 2.30288 28 F 2 dyz Ryd( 3d) 0.00135 2.30288 29 F 2 dx2y2 Ryd( 3d) 0.00083 2.19857 30 F 2 dz2 Ryd( 3d) 0.00083 2.19857 31 F 3 s Cor( 1s) 2.00000 -24.41641 32 F 3 s Val( 2s) 1.87416 -0.78646 33 F 3 s Ryd( 3s) 0.00089 2.51554 34 F 3 s Ryd( 4s) 0.00001 3.84170 35 F 3 px Val( 2p) 1.90279 -0.14360 36 F 3 px Ryd( 3p) 0.00015 1.72453 37 F 3 py Val( 2p) 1.90279 -0.14360 38 F 3 py Ryd( 3p) 0.00015 1.72453 39 F 3 pz Val( 2p) 1.90279 -0.14360 40 F 3 pz Ryd( 3p) 0.00015 1.72453 41 F 3 dxy Ryd( 3d) 0.00135 2.30288 42 F 3 dxz Ryd( 3d) 0.00135 2.30288 43 F 3 dyz Ryd( 3d) 0.00135 2.30288 44 F 3 dx2y2 Ryd( 3d) 0.00083 2.19857 45 F 3 dz2 Ryd( 3d) 0.00083 2.19857 46 F 4 s Cor( 1s) 2.00000 -24.41641 47 F 4 s Val( 2s) 1.87416 -0.78646 48 F 4 s Ryd( 3s) 0.00089 2.51554 49 F 4 s Ryd( 4s) 0.00001 3.84170 50 F 4 px Val( 2p) 1.90279 -0.14360 51 F 4 px Ryd( 3p) 0.00015 1.72453 52 F 4 py Val( 2p) 1.90279 -0.14360 53 F 4 py Ryd( 3p) 0.00015 1.72453 54 F 4 pz Val( 2p) 1.90279 -0.14360 55 F 4 pz Ryd( 3p) 0.00015 1.72453 56 F 4 dxy Ryd( 3d) 0.00135 2.30288 57 F 4 dxz Ryd( 3d) 0.00135 2.30288 58 F 4 dyz Ryd( 3d) 0.00135 2.30288 59 F 4 dx2y2 Ryd( 3d) 0.00083 2.19857 60 F 4 dz2 Ryd( 3d) 0.00083 2.19857 61 F 5 s Cor( 1s) 2.00000 -24.41641 62 F 5 s Val( 2s) 1.87416 -0.78646 63 F 5 s Ryd( 3s) 0.00089 2.51554 64 F 5 s Ryd( 4s) 0.00001 3.84170 65 F 5 px Val( 2p) 1.90279 -0.14360 66 F 5 px Ryd( 3p) 0.00015 1.72453 67 F 5 py Val( 2p) 1.90279 -0.14360 68 F 5 py Ryd( 3p) 0.00015 1.72453 69 F 5 pz Val( 2p) 1.90279 -0.14360 70 F 5 pz Ryd( 3p) 0.00015 1.72453 71 F 5 dxy Ryd( 3d) 0.00135 2.30288 72 F 5 dxz Ryd( 3d) 0.00135 2.30288 73 F 5 dyz Ryd( 3d) 0.00135 2.30288 74 F 5 dx2y2 Ryd( 3d) 0.00083 2.19857 75 F 5 dz2 Ryd( 3d) 0.00083 2.19857 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 1.35830 1.99999 1.57074 0.07096 3.64170 F 2 -0.58957 2.00000 7.58253 0.00705 9.58957 F 3 -0.58957 2.00000 7.58253 0.00705 9.58957 F 4 -0.58957 2.00000 7.58253 0.00705 9.58957 F 5 -0.58957 2.00000 7.58253 0.00705 9.58957 ==================================================================== * Total * -1.00000 9.99999 31.90086 0.09915 42.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 31.90086 ( 99.6902% of 32) Natural Minimal Basis 41.90085 ( 99.7639% of 42) Natural Rydberg Basis 0.09915 ( 0.2361% of 42) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.45)2p( 1.12)3p( 0.06)3d( 0.01) F 2 [core]2s( 1.87)2p( 5.71)3d( 0.01) F 3 [core]2s( 1.87)2p( 5.71)3d( 0.01) F 4 [core]2s( 1.87)2p( 5.71)3d( 0.01) F 5 [core]2s( 1.87)2p( 5.71)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 41.50216 0.49784 5 4 0 12 0 4 2 2 1.70 40.35189 1.64811 5 0 0 16 0 4 3 2 1.90 41.50216 0.49784 5 4 0 12 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 31.50217 ( 98.444% of 32) ================== ============================= Total Lewis 41.50216 ( 98.815% of 42) ----------------------------------------------------- Valence non-Lewis 0.40341 ( 0.961% of 42) Rydberg non-Lewis 0.09442 ( 0.225% of 42) ================== ============================= Total non-Lewis 0.49784 ( 1.185% of 42) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) F 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.98961) LP ( 1) F 2 s( 59.35%)p 0.68( 40.64%)d 0.00( 0.02%) 0.0000 0.7704 0.0016 -0.0012 0.3680 -0.0006 0.3680 -0.0006 0.3680 -0.0006 -0.0076 -0.0076 -0.0076 0.0000 0.0000 7. (1.94584) LP ( 2) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.7069 0.0008 -0.7069 -0.0008 0.0000 0.0000 0.0000 -0.0091 0.0091 -0.0201 0.0000 8. (1.94584) LP ( 3) F 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.4081 -0.0005 -0.4081 -0.0005 0.8163 0.0009 0.0105 -0.0052 -0.0052 0.0000 -0.0201 9. (1.98961) LP ( 1) F 3 s( 59.35%)p 0.68( 40.64%)d 0.00( 0.02%) 0.0000 0.7704 0.0016 -0.0012 -0.3680 0.0006 -0.3680 0.0006 0.3680 -0.0006 -0.0076 0.0076 0.0076 0.0000 0.0000 10. (1.94584) LP ( 2) F 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.7069 0.0008 -0.7069 -0.0008 0.0000 0.0000 0.0000 -0.0091 0.0091 0.0201 0.0000 11. (1.94584) 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 0.4081 0.0005 0.4081 0.0005 0.8163 0.0009 0.0105 0.0052 0.0052 0.0000 -0.0201 12. (1.98961) LP ( 1) F 4 s( 59.35%)p 0.68( 40.64%)d 0.00( 0.02%) 0.0000 0.7704 0.0016 -0.0012 0.3680 -0.0006 -0.3680 0.0006 -0.3680 0.0006 0.0076 0.0076 -0.0076 0.0000 0.0000 13. (1.94584) LP ( 2) F 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.7069 0.0008 0.7069 0.0008 0.0000 0.0000 0.0000 0.0091 0.0091 -0.0201 0.0000 14. (1.94584) 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 0.4081 0.0005 -0.4081 -0.0005 0.8163 0.0009 0.0105 -0.0052 0.0052 0.0000 0.0201 15. (1.98961) LP ( 1) F 5 s( 59.35%)p 0.68( 40.64%)d 0.00( 0.02%) 0.0000 0.7704 0.0016 -0.0012 -0.3680 0.0006 0.3680 -0.0006 -0.3680 0.0006 0.0076 -0.0076 0.0076 0.0000 0.0000 16. (1.94584) LP ( 2) F 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.7069 0.0008 0.7069 0.0008 0.0000 0.0000 0.0000 0.0091 0.0091 0.0201 0.0000 17. (1.94584) 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 -0.4081 -0.0005 0.4081 0.0005 0.8163 0.0009 0.0105 0.0052 -0.0052 0.0000 0.0201 18. (1.99426) BD ( 1) B 1- F 2 ( 15.19%) 0.3897* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 0.4952 0.0587 0.4952 0.0587 0.4952 0.0587 0.0367 0.0367 0.0367 0.0000 0.0000 ( 84.81%) 0.9209* F 2 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 -0.4442 0.0015 -0.4442 0.0015 -0.4442 0.0015 0.0235 0.0235 0.0235 0.0000 0.0000 19. (1.99426) BD ( 1) B 1- F 3 ( 15.19%) 0.3897* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 -0.4952 -0.0587 -0.4952 -0.0587 0.4952 0.0587 0.0367 -0.0367 -0.0367 0.0000 0.0000 ( 84.81%) 0.9209* F 3 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 0.4442 -0.0015 0.4442 -0.0015 -0.4442 0.0015 0.0235 -0.0235 -0.0235 0.0000 0.0000 20. (1.99426) BD ( 1) B 1- F 4 ( 15.19%) 0.3897* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 0.4952 0.0587 -0.4952 -0.0587 -0.4952 -0.0587 -0.0367 -0.0367 0.0367 0.0000 0.0000 ( 84.81%) 0.9209* F 4 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 -0.4442 0.0015 0.4442 -0.0015 0.4442 -0.0015 -0.0235 -0.0235 0.0235 0.0000 0.0000 21. (1.99426) BD ( 1) B 1- F 5 ( 15.19%) 0.3897* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 -0.4952 -0.0587 0.4952 0.0587 -0.4952 -0.0587 -0.0367 0.0367 -0.0367 0.0000 0.0000 ( 84.81%) 0.9209* F 5 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 0.4442 -0.0015 -0.4442 0.0015 0.4442 -0.0015 -0.0235 0.0235 -0.0235 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 22. (0.10085) BD*( 1) B 1- F 2 ( 84.81%) 0.9209* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 0.4952 0.0587 0.4952 0.0587 0.4952 0.0587 0.0367 0.0367 0.0367 0.0000 0.0000 ( 15.19%) -0.3897* F 2 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 -0.4442 0.0015 -0.4442 0.0015 -0.4442 0.0015 0.0235 0.0235 0.0235 0.0000 0.0000 23. (0.10085) BD*( 1) B 1- F 3 ( 84.81%) 0.9209* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 -0.4952 -0.0587 -0.4952 -0.0587 0.4952 0.0587 0.0367 -0.0367 -0.0367 0.0000 0.0000 ( 15.19%) -0.3897* F 3 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 0.4442 -0.0015 0.4442 -0.0015 -0.4442 0.0015 0.0235 -0.0235 -0.0235 0.0000 0.0000 24. (0.10085) BD*( 1) B 1- F 4 ( 84.81%) 0.9209* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 0.4952 0.0587 -0.4952 -0.0587 -0.4952 -0.0587 -0.0367 -0.0367 0.0367 0.0000 0.0000 ( 15.19%) -0.3897* F 4 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 -0.4442 0.0015 0.4442 -0.0015 0.4442 -0.0015 -0.0235 -0.0235 0.0235 0.0000 0.0000 25. (0.10085) BD*( 1) B 1- F 5 ( 84.81%) 0.9209* B 1 s( 25.00%)p 2.98( 74.60%)d 0.02( 0.40%) 0.0000 0.5000 0.0031 0.0000 -0.4952 -0.0587 0.4952 0.0587 -0.4952 -0.0587 -0.0367 0.0367 -0.0367 0.0000 0.0000 ( 15.19%) -0.3897* F 5 s( 40.63%)p 1.46( 59.20%)d 0.00( 0.17%) 0.0000 0.6374 -0.0038 0.0017 0.4442 -0.0015 -0.4442 0.0015 0.4442 -0.0015 -0.0235 0.0235 -0.0235 0.0000 0.0000 26. (0.02646) RY ( 1) B 1 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 0.0000 0.0000 0.0000 0.0000 -0.1341 0.9451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2979 0.0000 0.0000 27. (0.02646) RY ( 2) B 1 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1341 0.9451 0.0000 0.0000 0.0000 0.2979 0.0000 0.0000 0.0000 28. (0.02646) RY ( 3) B 1 s( 0.00%)p 1.00( 91.13%)d 0.10( 8.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1341 0.9451 0.2979 0.0000 0.0000 0.0000 0.0000 29. (0.00245) RY ( 4) B 1 s(100.00%) 0.0000 -0.0061 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00174) RY ( 5) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 31. (0.00174) RY ( 6) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 32. (0.00090) RY ( 7) B 1 s( 0.00%)p 1.00( 9.41%)d 9.63( 90.59%) 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.3048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9518 0.0000 0.0000 33. (0.00090) RY ( 8) B 1 s( 0.00%)p 1.00( 9.41%)d 9.63( 90.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.3048 0.9518 0.0000 0.0000 0.0000 0.0000 34. (0.00090) RY ( 9) B 1 s( 0.00%)p 1.00( 9.41%)d 9.63( 90.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.3048 0.0000 0.0000 0.0000 0.9518 0.0000 0.0000 0.0000 35. (0.00000) RY (10) B 1 s(100.00%) 36. (0.00099) RY ( 1) F 2 s( 88.17%)p 0.13( 11.64%)d 0.00( 0.19%) 0.0000 0.0007 0.9389 0.0128 -0.0016 -0.1970 -0.0016 -0.1970 -0.0016 -0.1970 0.0253 0.0253 0.0253 0.0000 0.0000 37. (0.00025) RY ( 2) F 2 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0088 -0.5235 -0.0089 0.5287 0.0001 -0.0052 -0.0046 0.4591 -0.4545 0.1701 0.0015 38. (0.00025) RY ( 3) F 2 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0052 -0.3083 0.0051 -0.2992 -0.0103 0.6075 0.5274 -0.2598 -0.2677 0.0015 -0.1701 39. (0.00004) RY ( 4) F 2 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 40. (0.00004) RY ( 5) F 2 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 41. (0.00002) RY ( 6) F 2 s( 15.78%)p 5.30( 83.68%)d 0.03( 0.54%) 42. (0.00000) RY ( 7) F 2 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 43. (0.00000) RY ( 8) F 2 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 44. (0.00000) RY ( 9) F 2 s( 63.33%)p 0.03( 1.97%)d 0.55( 34.70%) 45. (0.00000) RY (10) F 2 s( 32.75%)p 0.09( 2.87%)d 1.97( 64.38%) 46. (0.00099) RY ( 1) F 3 s( 88.17%)p 0.13( 11.64%)d 0.00( 0.19%) 0.0000 0.0007 0.9389 0.0128 0.0016 0.1970 0.0016 0.1970 -0.0016 -0.1970 0.0253 -0.0253 -0.0253 0.0000 0.0000 47. (0.00025) RY ( 2) F 3 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0088 -0.5235 -0.0089 0.5287 -0.0001 0.0052 0.0045 0.4590 -0.4545 -0.1701 -0.0015 48. (0.00025) RY ( 3) F 3 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.3083 -0.0051 0.2992 -0.0103 0.6075 0.5274 0.2598 0.2676 0.0015 -0.1701 49. (0.00004) RY ( 4) F 3 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 50. (0.00004) RY ( 5) F 3 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 51. (0.00002) RY ( 6) F 3 s( 15.78%)p 5.30( 83.68%)d 0.03( 0.54%) 52. (0.00000) RY ( 7) F 3 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 53. (0.00000) RY ( 8) F 3 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 54. (0.00000) RY ( 9) F 3 s( 63.33%)p 0.03( 1.97%)d 0.55( 34.70%) 55. (0.00000) RY (10) F 3 s( 32.75%)p 0.09( 2.87%)d 1.97( 64.38%) 56. (0.00099) RY ( 1) F 4 s( 88.17%)p 0.13( 11.64%)d 0.00( 0.19%) 0.0000 0.0007 0.9389 0.0128 -0.0016 -0.1970 0.0016 0.1970 0.0016 0.1970 -0.0253 -0.0253 0.0253 0.0000 0.0000 57. (0.00025) RY ( 2) F 4 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 -0.0088 0.5234 -0.0089 0.5287 0.0001 -0.0053 -0.0046 0.4591 0.4545 -0.1701 -0.0015 58. (0.00025) RY ( 3) F 4 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 -0.0052 0.3083 0.0051 -0.2991 -0.0103 0.6075 0.5274 -0.2597 0.2677 -0.0015 0.1701 59. (0.00004) RY ( 4) F 4 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 60. (0.00004) RY ( 5) F 4 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 61. (0.00002) RY ( 6) F 4 s( 15.78%)p 5.30( 83.68%)d 0.03( 0.54%) 62. (0.00000) RY ( 7) F 4 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 63. (0.00000) RY ( 8) F 4 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 64. (0.00000) RY ( 9) F 4 s( 63.33%)p 0.03( 1.97%)d 0.55( 34.70%) 65. (0.00000) RY (10) F 4 s( 32.75%)p 0.09( 2.87%)d 1.97( 64.38%) 66. (0.00099) RY ( 1) F 5 s( 88.17%)p 0.13( 11.64%)d 0.00( 0.19%) 0.0000 0.0007 0.9389 0.0128 0.0016 0.1970 -0.0016 -0.1970 0.0016 0.1970 -0.0253 0.0253 -0.0253 0.0000 0.0000 67. (0.00025) RY ( 2) F 5 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 -0.0088 0.5235 -0.0089 0.5287 -0.0001 0.0052 0.0046 0.4591 0.4545 0.1701 0.0015 68. (0.00025) RY ( 3) F 5 s( 0.00%)p 1.00( 55.37%)d 0.81( 44.63%) 0.0000 0.0000 0.0000 0.0000 0.0052 -0.3083 -0.0051 0.2992 -0.0103 0.6075 0.5274 0.2598 -0.2677 -0.0015 0.1701 69. (0.00004) RY ( 4) F 5 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 70. (0.00004) RY ( 5) F 5 s( 0.00%)p 1.00( 7.99%)d11.51( 92.01%) 71. (0.00002) RY ( 6) F 5 s( 15.78%)p 5.30( 83.68%)d 0.03( 0.54%) 72. (0.00000) RY ( 7) F 5 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 73. (0.00000) RY ( 8) F 5 s( 0.00%)p 1.00( 36.69%)d 1.73( 63.31%) 74. (0.00000) RY ( 9) F 5 s( 63.33%)p 0.03( 1.97%)d 0.55( 34.70%) 75. (0.00000) RY (10) F 5 s( 32.75%)p 0.09( 2.87%)d 1.97( 64.38%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 7. LP ( 2) F 2 -- -- 90.1 135.1 -- -- -- -- 8. LP ( 3) F 2 -- -- 35.4 225.0 -- -- -- -- 9. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 10. LP ( 2) F 3 -- -- 90.1 315.1 -- -- -- -- 11. LP ( 3) F 3 -- -- 35.4 45.0 -- -- -- -- 12. LP ( 1) F 4 -- -- 125.3 315.0 -- -- -- -- 13. LP ( 2) F 4 -- -- 89.9 224.9 -- -- -- -- 14. LP ( 3) F 4 -- -- 144.6 135.0 -- -- -- -- 15. LP ( 1) F 5 -- -- 125.3 135.0 -- -- -- -- 16. LP ( 2) F 5 -- -- 89.9 44.9 -- -- -- -- 17. LP ( 3) F 5 -- -- 144.6 315.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 6. LP ( 1) F 2 26. RY ( 1) B 1 1.73 1.39 0.044 6. LP ( 1) F 2 27. RY ( 2) B 1 1.73 1.39 0.044 6. LP ( 1) F 2 28. RY ( 3) B 1 1.73 1.39 0.044 6. LP ( 1) F 2 29. RY ( 4) B 1 0.86 2.55 0.042 7. LP ( 2) F 2 24. BD*( 1) B 1- F 4 9.84 0.75 0.077 7. LP ( 2) F 2 25. BD*( 1) B 1- F 5 9.84 0.75 0.077 7. LP ( 2) F 2 26. RY ( 1) B 1 0.52 0.99 0.020 7. LP ( 2) F 2 27. RY ( 2) B 1 0.52 0.99 0.020 7. LP ( 2) F 2 30. RY ( 5) B 1 0.51 2.39 0.031 8. LP ( 3) F 2 23. BD*( 1) B 1- F 3 13.12 0.75 0.089 8. LP ( 3) F 2 24. BD*( 1) B 1- F 4 3.28 0.75 0.044 8. LP ( 3) F 2 25. BD*( 1) B 1- F 5 3.28 0.75 0.044 8. LP ( 3) F 2 28. RY ( 3) B 1 0.69 0.99 0.023 8. LP ( 3) F 2 31. RY ( 6) B 1 0.51 2.39 0.031 9. LP ( 1) F 3 26. RY ( 1) B 1 1.73 1.39 0.044 9. LP ( 1) F 3 27. RY ( 2) B 1 1.73 1.39 0.044 9. LP ( 1) F 3 28. RY ( 3) B 1 1.73 1.39 0.044 9. LP ( 1) F 3 29. RY ( 4) B 1 0.86 2.55 0.042 10. LP ( 2) F 3 24. BD*( 1) B 1- F 4 9.84 0.75 0.077 10. LP ( 2) F 3 25. BD*( 1) B 1- F 5 9.84 0.75 0.077 10. LP ( 2) F 3 26. RY ( 1) B 1 0.52 0.99 0.020 10. LP ( 2) F 3 27. RY ( 2) B 1 0.52 0.99 0.020 10. LP ( 2) F 3 30. RY ( 5) B 1 0.51 2.39 0.031 11. LP ( 3) F 3 22. BD*( 1) B 1- F 2 13.12 0.75 0.089 11. LP ( 3) F 3 24. BD*( 1) B 1- F 4 3.28 0.75 0.044 11. LP ( 3) F 3 25. BD*( 1) B 1- F 5 3.28 0.75 0.044 11. LP ( 3) F 3 28. RY ( 3) B 1 0.69 0.99 0.023 11. LP ( 3) F 3 31. RY ( 6) B 1 0.51 2.39 0.031 12. LP ( 1) F 4 26. RY ( 1) B 1 1.73 1.39 0.044 12. LP ( 1) F 4 27. RY ( 2) B 1 1.73 1.39 0.044 12. LP ( 1) F 4 28. RY ( 3) B 1 1.73 1.39 0.044 12. LP ( 1) F 4 29. RY ( 4) B 1 0.86 2.55 0.042 13. LP ( 2) F 4 22. BD*( 1) B 1- F 2 9.84 0.75 0.077 13. LP ( 2) F 4 23. BD*( 1) B 1- F 3 9.84 0.75 0.077 13. LP ( 2) F 4 26. RY ( 1) B 1 0.52 0.99 0.020 13. LP ( 2) F 4 27. RY ( 2) B 1 0.52 0.99 0.020 13. LP ( 2) F 4 30. RY ( 5) B 1 0.51 2.39 0.031 14. LP ( 3) F 4 22. BD*( 1) B 1- F 2 3.28 0.75 0.044 14. LP ( 3) F 4 23. BD*( 1) B 1- F 3 3.28 0.75 0.044 14. LP ( 3) F 4 25. BD*( 1) B 1- F 5 13.12 0.75 0.089 14. LP ( 3) F 4 28. RY ( 3) B 1 0.69 0.99 0.023 14. LP ( 3) F 4 31. RY ( 6) B 1 0.51 2.39 0.031 15. LP ( 1) F 5 26. RY ( 1) B 1 1.73 1.39 0.044 15. LP ( 1) F 5 27. RY ( 2) B 1 1.73 1.39 0.044 15. LP ( 1) F 5 28. RY ( 3) B 1 1.73 1.39 0.044 15. LP ( 1) F 5 29. RY ( 4) B 1 0.86 2.55 0.042 16. LP ( 2) F 5 22. BD*( 1) B 1- F 2 9.84 0.75 0.077 16. LP ( 2) F 5 23. BD*( 1) B 1- F 3 9.84 0.75 0.077 16. LP ( 2) F 5 26. RY ( 1) B 1 0.52 0.99 0.020 16. LP ( 2) F 5 27. RY ( 2) B 1 0.52 0.99 0.020 16. LP ( 2) F 5 30. RY ( 5) B 1 0.51 2.39 0.031 17. LP ( 3) F 5 22. BD*( 1) B 1- F 2 3.28 0.75 0.044 17. LP ( 3) F 5 23. BD*( 1) B 1- F 3 3.28 0.75 0.044 17. LP ( 3) F 5 24. BD*( 1) B 1- F 4 13.12 0.75 0.089 17. LP ( 3) F 5 28. RY ( 3) B 1 0.69 0.99 0.023 17. LP ( 3) F 5 31. RY ( 6) B 1 0.51 2.39 0.031 18. BD ( 1) B 1- F 2 23. BD*( 1) B 1- F 3 1.09 1.23 0.033 18. BD ( 1) B 1- F 2 24. BD*( 1) B 1- F 4 1.09 1.23 0.033 18. BD ( 1) B 1- F 2 25. BD*( 1) B 1- F 5 1.09 1.23 0.033 19. BD ( 1) B 1- F 3 22. BD*( 1) B 1- F 2 1.09 1.23 0.033 19. BD ( 1) B 1- F 3 24. BD*( 1) B 1- F 4 1.09 1.23 0.033 19. BD ( 1) B 1- F 3 25. BD*( 1) B 1- F 5 1.09 1.23 0.033 20. BD ( 1) B 1- F 4 22. BD*( 1) B 1- F 2 1.09 1.23 0.033 20. BD ( 1) B 1- F 4 23. BD*( 1) B 1- F 3 1.09 1.23 0.033 20. BD ( 1) B 1- F 4 25. BD*( 1) B 1- F 5 1.09 1.23 0.033 21. BD ( 1) B 1- F 5 22. BD*( 1) B 1- F 2 1.09 1.23 0.033 21. BD ( 1) B 1- F 5 23. BD*( 1) B 1- F 3 1.09 1.23 0.033 21. BD ( 1) B 1- F 5 24. BD*( 1) B 1- F 4 1.09 1.23 0.033 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (BF4) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.61512 2. CR ( 1) F 2 2.00000 -24.41641 3. CR ( 1) F 3 2.00000 -24.41641 4. CR ( 1) F 4 2.00000 -24.41641 5. CR ( 1) F 5 2.00000 -24.41641 6. LP ( 1) F 2 1.98961 -0.53197 26(v),27(v),28(v),29(v) 7. LP ( 2) F 2 1.94584 -0.13386 24(v),25(v),26(v),27(v) 30(v) 8. LP ( 3) F 2 1.94584 -0.13386 23(v),24(v),25(v),28(v) 31(v) 9. LP ( 1) F 3 1.98961 -0.53197 26(v),27(v),28(v),29(v) 10. LP ( 2) F 3 1.94584 -0.13386 24(v),25(v),26(v),27(v) 30(v) 11. LP ( 3) F 3 1.94584 -0.13386 22(v),24(v),25(v),28(v) 31(v) 12. LP ( 1) F 4 1.98961 -0.53197 26(v),27(v),28(v),29(v) 13. LP ( 2) F 4 1.94584 -0.13386 22(v),23(v),26(v),27(v) 30(v) 14. LP ( 3) F 4 1.94584 -0.13386 25(v),22(v),23(v),28(v) 31(v) 15. LP ( 1) F 5 1.98961 -0.53197 26(v),27(v),28(v),29(v) 16. LP ( 2) F 5 1.94584 -0.13386 22(v),23(v),26(v),27(v) 30(v) 17. LP ( 3) F 5 1.94584 -0.13386 24(v),22(v),23(v),28(v) 31(v) 18. BD ( 1) B 1- F 2 1.99426 -0.61750 23(g),24(g),25(g) 19. BD ( 1) B 1- F 3 1.99426 -0.61750 22(g),24(g),25(g) 20. BD ( 1) B 1- F 4 1.99426 -0.61750 22(g),23(g),25(g) 21. BD ( 1) B 1- F 5 1.99426 -0.61750 22(g),23(g),24(g) ------ non-Lewis ---------------------------------- 22. BD*( 1) B 1- F 2 0.10085 0.61546 23. BD*( 1) B 1- F 3 0.10085 0.61546 24. BD*( 1) B 1- F 4 0.10085 0.61546 25. BD*( 1) B 1- F 5 0.10085 0.61546 26. RY ( 1) B 1 0.02646 0.86101 27. RY ( 2) B 1 0.02646 0.86101 28. RY ( 3) B 1 0.02646 0.86101 29. RY ( 4) B 1 0.00245 2.01365 30. RY ( 5) B 1 0.00174 2.25728 31. RY ( 6) B 1 0.00174 2.25728 32. RY ( 7) B 1 0.00090 2.11842 33. RY ( 8) B 1 0.00090 2.11842 34. RY ( 9) B 1 0.00090 2.11842 35. RY (10) B 1 0.00000 3.26491 36. RY ( 1) F 2 0.00099 2.70916 37. RY ( 2) F 2 0.00025 1.95278 38. RY ( 3) F 2 0.00025 1.95278 39. RY ( 4) F 2 0.00004 2.09891 40. RY ( 5) F 2 0.00004 2.09891 41. RY ( 6) F 2 0.00002 2.20238 42. RY ( 7) F 2 0.00000 1.90702 43. RY ( 8) F 2 0.00000 1.90702 44. RY ( 9) F 2 0.00000 3.39544 45. RY (10) F 2 0.00000 2.61483 46. RY ( 1) F 3 0.00099 2.70916 47. RY ( 2) F 3 0.00025 1.95278 48. RY ( 3) F 3 0.00025 1.95278 49. RY ( 4) F 3 0.00004 2.09891 50. RY ( 5) F 3 0.00004 2.09891 51. RY ( 6) F 3 0.00002 2.20238 52. RY ( 7) F 3 0.00000 1.90702 53. RY ( 8) F 3 0.00000 1.90702 54. RY ( 9) F 3 0.00000 3.39544 55. RY (10) F 3 0.00000 2.61483 56. RY ( 1) F 4 0.00099 2.70916 57. RY ( 2) F 4 0.00025 1.95278 58. RY ( 3) F 4 0.00025 1.95278 59. RY ( 4) F 4 0.00004 2.09891 60. RY ( 5) F 4 0.00004 2.09891 61. RY ( 6) F 4 0.00002 2.20238 62. RY ( 7) F 4 0.00000 1.90702 63. RY ( 8) F 4 0.00000 1.90702 64. RY ( 9) F 4 0.00000 3.39544 65. RY (10) F 4 0.00000 2.61483 66. RY ( 1) F 5 0.00099 2.70916 67. RY ( 2) F 5 0.00025 1.95278 68. RY ( 3) F 5 0.00025 1.95278 69. RY ( 4) F 5 0.00004 2.09891 70. RY ( 5) F 5 0.00004 2.09891 71. RY ( 6) F 5 0.00002 2.20238 72. RY ( 7) F 5 0.00000 1.90702 73. RY ( 8) F 5 0.00000 1.90702 74. RY ( 9) F 5 0.00000 3.39544 75. RY (10) F 5 0.00000 2.61483 ------------------------------- Total Lewis 41.50216 ( 98.8147%) Valence non-Lewis 0.40341 ( 0.9605%) Rydberg non-Lewis 0.09442 ( 0.2248%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 2 3 3 3 4 3 5 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1072290 words of 99970985 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 5 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 2.88 kcal/mol for reference 2 Delocalization list threshold set to 2.88 kcal/mol for reference 3 Delocalization list threshold set to 2.88 kcal/mol for reference 4 Delocalization list threshold set to 2.88 kcal/mol for reference 5 Reference 1: rho*=0.49784, f(w)=0.79809 converged after 10 iterations Reference 2: rho*=0.78074, f(w)=0.90893 converged after 32 iterations Reference 3: rho*=0.78074, f(w)=0.90893 converged after 32 iterations Reference 4: rho*=0.78074, f(w)=0.90893 converged after 32 iterations Reference 5: rho*=0.78074, f(w)=0.90893 converged after 32 iterations Multi-ref( 5): D(W)=0.06602, F(W)=0.00324 converged after 185 iterations 4 reference structures have low weight (<35.0% of 63.9%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.49784 0.02985 0.79809 0.90323 0.90323 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. B 0 1 1 1 1 2. F 1 3 0 0 0 3. F 1 0 3 0 0 4. F 1 0 0 3 0 5. F 1 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 79.05 2 (2) 2.22 B 1- F 2, ( B 1- F 4), ( F 2), F 4 3 (2) 2.22 B 1- F 2, ( B 1- F 5), ( F 2), F 5 4 (2) 2.22 B 1- F 3, ( B 1- F 4), ( F 3), F 4 5 (2) 2.22 B 1- F 3, ( B 1- F 5), ( F 3), F 5 6 (2) 2.22 ( B 1- F 2), B 1- F 4, F 2, ( F 4) 7 (2) 2.22 ( B 1- F 3), B 1- F 4, F 3, ( F 4) 8 (2) 2.22 ( B 1- F 2), B 1- F 5, F 2, ( F 5) 9 (2) 2.22 ( B 1- F 3), B 1- F 5, F 3, ( F 5) 10 0.68 B 1- F 2, ( B 1- F 3), ( F 2), F 3 11 0.68 ( B 1- F 2), B 1- F 3, F 2, ( F 3) 12 0.68 B 1- F 4, ( B 1- F 5), ( F 4), F 5 13 0.68 ( B 1- F 4), B 1- F 5, F 4, ( F 5) 14-25 0.47 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. B t 0.0047 0.9977 0.9977 0.9977 0.9977 c --- 0.2882 0.2882 0.2882 0.2882 i --- 0.7094 0.7094 0.7094 0.7094 2. F t 0.9977 3.0012 0.0000 0.0000 0.0000 c 0.2882 --- 0.0000 0.0000 0.0000 i 0.7094 --- 0.0000 0.0000 0.0000 3. F t 0.9977 0.0000 3.0012 0.0000 0.0000 c 0.2882 0.0000 --- 0.0000 0.0000 i 0.7094 0.0000 --- 0.0000 0.0000 4. F t 0.9977 0.0000 0.0000 3.0012 0.0000 c 0.2882 0.0000 0.0000 --- 0.0000 i 0.7094 0.0000 0.0000 --- 0.0000 5. F t 0.9977 0.0000 0.0000 0.0000 3.0012 c 0.2882 0.0000 0.0000 0.0000 --- i 0.7094 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. B 3.9907 1.1529 2.8378 2. F 0.9977 0.2882 0.7094 3. F 0.9977 0.2882 0.7094 4. F 0.9977 0.2882 0.7094 5. F 0.9977 0.2882 0.7094 $NRTSTR STR ! Wgt = 79.05% LONE 2 3 3 3 4 3 5 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 1219306 words Maximum scratch memory used by G09NBO was 36955 words Read Unf file /scratch/webmo-13362/112133/Gau-4040.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title BF4(-1) tetrafluoroborate NAtoms= 5 NBasis= 75 NBsUse= 75 ICharg= -1 Multip= 1 NE= 42 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -424.499097238 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\B1F4(1-)\BESSELMAN\24-Apr-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\BF4(-1) tetrafluoroborate\\-1,1\B\F,1,1.409471933\F,1,1.409471933,2 ,109.47122063\F,1,1.409471933,2,109.47122063,3,-120.,0\F,1,1.409471933 ,2,109.47122063,3,120.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-424. 4990972\RMSD=6.478e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG =TD [O(B1),4C3(F1)]\\@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 24.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:42:47 2017.