Entering Link 1 = C:\G03W\l1.exe PID= 4872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\Mod 2- Fri\BF4-\BF4- NBO.chk ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------- BF4- NBO -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B 0. 0. 0. F 0.82915 0.82915 0.82915 F -0.82915 -0.82915 0.82915 F 0.82915 -0.82915 -0.82915 F -0.82915 0.82915 -0.82915 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 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 F 1.436130 0.000000 3 F 1.436130 2.345190 0.000000 4 F 1.436130 2.345190 2.345190 0.000000 5 F 1.436130 2.345190 2.345190 2.345190 0.000000 Stoichiometry BF4(1-) Framework group TD[O(B),4C3(F)] Deg. of freedom 1 Full point group TD 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 0.829150 0.829150 0.829150 3 9 0 -0.829150 -0.829150 0.829150 4 9 0 0.829150 -0.829150 -0.829150 5 9 0 -0.829150 0.829150 -0.829150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8366415 4.8366415 4.8366415 Standard basis: 6-31G (6D, 7F) There are 12 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. There are 11 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 110 primitive gaussians, 45 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 175.9881966128 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 45 RedAO= T NBF= 12 11 11 11 NBsUse= 45 1.00D-06 NBFU= 12 11 11 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2261061. SCF Done: E(RB+HF-LYP) = -424.434276167 A.U. after 5 cycles Convg = 0.1526D-05 -V/T = 2.0046 S**2 = 0.0000 ********************************************************************** 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) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.43141 -24.43134 -24.43134 -24.43134 -6.66770 Alpha occ. eigenvalues -- -0.97287 -0.91896 -0.91896 -0.91896 -0.32748 Alpha occ. eigenvalues -- -0.26706 -0.26706 -0.26706 -0.17836 -0.17836 Alpha occ. eigenvalues -- -0.16323 -0.16323 -0.16323 -0.13281 -0.13281 Alpha occ. eigenvalues -- -0.13281 Alpha virt. eigenvalues -- 0.42138 0.46207 0.46207 0.46207 0.68143 Alpha virt. eigenvalues -- 0.68143 0.68143 0.73327 1.31877 1.31877 Alpha virt. eigenvalues -- 1.44679 1.44679 1.44679 1.46617 1.57314 Alpha virt. eigenvalues -- 1.57314 1.57314 1.77112 1.77112 1.77112 Alpha virt. eigenvalues -- 2.23993 2.23993 2.23993 2.65595 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -24.43141 -24.43134 -24.43134 -24.43134 -6.66770 1 1 B 1S -0.00019 0.00000 0.00000 0.00000 0.99463 2 2S 0.00091 0.00000 0.00000 0.00000 0.03713 3 2PX 0.00000 0.00000 0.00000 0.00112 0.00000 4 2PY 0.00000 0.00000 0.00112 0.00000 0.00000 5 2PZ 0.00000 0.00112 0.00000 0.00000 0.00000 6 3S 0.01044 0.00000 0.00000 0.00000 -0.00673 7 3PX 0.00000 0.00000 0.00000 0.00369 0.00000 8 3PY 0.00000 0.00000 0.00369 0.00000 0.00000 9 3PZ 0.00000 0.00369 0.00000 0.00000 0.00000 10 2 F 1S 0.49750 0.49746 0.49746 0.49746 -0.00006 11 2S 0.01421 0.01341 0.01341 0.01341 0.00090 12 2PX -0.00040 -0.00042 -0.00042 -0.00025 -0.00020 13 2PY -0.00040 -0.00042 -0.00025 -0.00042 -0.00020 14 2PZ -0.00040 -0.00025 -0.00042 -0.00042 -0.00020 15 3S -0.00820 -0.00572 -0.00572 -0.00572 -0.00296 16 3PX 0.00127 0.00096 0.00096 0.00003 0.00190 17 3PY 0.00127 0.00096 0.00003 0.00096 0.00190 18 3PZ 0.00127 0.00003 0.00096 0.00096 0.00190 19 3 F 1S 0.49750 0.49746 -0.49746 -0.49746 -0.00006 20 2S 0.01421 0.01341 -0.01341 -0.01341 0.00090 21 2PX 0.00040 0.00042 -0.00042 -0.00025 0.00020 22 2PY 0.00040 0.00042 -0.00025 -0.00042 0.00020 23 2PZ -0.00040 -0.00025 0.00042 0.00042 -0.00020 24 3S -0.00820 -0.00572 0.00572 0.00572 -0.00296 25 3PX -0.00127 -0.00096 0.00096 0.00003 -0.00190 26 3PY -0.00127 -0.00096 0.00003 0.00096 -0.00190 27 3PZ 0.00127 0.00003 -0.00096 -0.00096 0.00190 28 4 F 1S 0.49750 -0.49746 -0.49746 0.49746 -0.00006 29 2S 0.01421 -0.01341 -0.01341 0.01341 0.00090 30 2PX -0.00040 0.00042 0.00042 -0.00025 -0.00020 31 2PY 0.00040 -0.00042 -0.00025 0.00042 0.00020 32 2PZ 0.00040 -0.00025 -0.00042 0.00042 0.00020 33 3S -0.00820 0.00572 0.00572 -0.00572 -0.00296 34 3PX 0.00127 -0.00096 -0.00096 0.00003 0.00190 35 3PY -0.00127 0.00096 0.00003 -0.00096 -0.00190 36 3PZ -0.00127 0.00003 0.00096 -0.00096 -0.00190 37 5 F 1S 0.49750 -0.49746 0.49746 -0.49746 -0.00006 38 2S 0.01421 -0.01341 0.01341 -0.01341 0.00090 39 2PX 0.00040 -0.00042 0.00042 -0.00025 0.00020 40 2PY -0.00040 0.00042 -0.00025 0.00042 -0.00020 41 2PZ 0.00040 -0.00025 0.00042 -0.00042 0.00020 42 3S -0.00820 0.00572 -0.00572 0.00572 -0.00296 43 3PX -0.00127 0.00096 -0.00096 0.00003 -0.00190 44 3PY 0.00127 -0.00096 0.00003 -0.00096 0.00190 45 3PZ -0.00127 0.00003 -0.00096 0.00096 -0.00190 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -0.97287 -0.91896 -0.91896 -0.91896 -0.32748 1 1 B 1S -0.09089 0.00000 0.00000 0.00000 -0.14508 2 2S 0.14126 0.00000 0.00000 0.00000 0.33274 3 2PX 0.00000 0.00000 0.10214 0.00000 0.00000 4 2PY 0.00000 0.10214 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.10214 0.00000 6 3S -0.00741 0.00000 0.00000 0.00000 0.01286 7 3PX 0.00000 0.00000 -0.01842 0.00000 0.00000 8 3PY 0.00000 -0.01842 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.01842 0.00000 10 2 F 1S -0.11058 -0.11788 -0.11788 -0.11788 0.04160 11 2S 0.23211 0.24927 0.24927 0.24927 -0.09502 12 2PX -0.02925 -0.02507 -0.01661 -0.02507 -0.14937 13 2PY -0.02925 -0.01661 -0.02507 -0.02507 -0.14937 14 2PZ -0.02925 -0.02507 -0.02507 -0.01661 -0.14937 15 3S 0.25786 0.27909 0.27909 0.27909 -0.12612 16 3PX -0.01565 -0.01390 -0.00970 -0.01390 -0.09755 17 3PY -0.01565 -0.00970 -0.01390 -0.01390 -0.09755 18 3PZ -0.01565 -0.01390 -0.01390 -0.00970 -0.09755 19 3 F 1S -0.11058 0.11788 0.11788 -0.11788 0.04160 20 2S 0.23211 -0.24927 -0.24927 0.24927 -0.09502 21 2PX 0.02925 -0.02507 -0.01661 0.02507 0.14937 22 2PY 0.02925 -0.01661 -0.02507 0.02507 0.14937 23 2PZ -0.02925 0.02507 0.02507 -0.01661 -0.14937 24 3S 0.25786 -0.27909 -0.27909 0.27909 -0.12612 25 3PX 0.01565 -0.01390 -0.00970 0.01390 0.09755 26 3PY 0.01565 -0.00970 -0.01390 0.01390 0.09755 27 3PZ -0.01565 0.01390 0.01390 -0.00970 -0.09755 28 4 F 1S -0.11058 0.11788 -0.11788 0.11788 0.04160 29 2S 0.23211 -0.24927 0.24927 -0.24927 -0.09502 30 2PX -0.02925 0.02507 -0.01661 0.02507 -0.14937 31 2PY 0.02925 -0.01661 0.02507 -0.02507 0.14937 32 2PZ 0.02925 -0.02507 0.02507 -0.01661 0.14937 33 3S 0.25786 -0.27909 0.27909 -0.27909 -0.12612 34 3PX -0.01565 0.01390 -0.00970 0.01390 -0.09755 35 3PY 0.01565 -0.00970 0.01390 -0.01390 0.09755 36 3PZ 0.01565 -0.01390 0.01390 -0.00970 0.09755 37 5 F 1S -0.11058 -0.11788 0.11788 0.11788 0.04160 38 2S 0.23211 0.24927 -0.24927 -0.24927 -0.09502 39 2PX 0.02925 0.02507 -0.01661 -0.02507 0.14937 40 2PY -0.02925 -0.01661 0.02507 0.02507 -0.14937 41 2PZ 0.02925 0.02507 -0.02507 -0.01661 0.14937 42 3S 0.25786 0.27909 -0.27909 -0.27909 -0.12612 43 3PX 0.01565 0.01390 -0.00970 -0.01390 0.09755 44 3PY -0.01565 -0.00970 0.01390 0.01390 -0.09755 45 3PZ 0.01565 0.01390 -0.01390 -0.00970 0.09755 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (E)--O (E)--O EIGENVALUES -- -0.26706 -0.26706 -0.26706 -0.17836 -0.17836 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.30062 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.30062 0.00000 0.00000 5 2PZ 0.30062 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.05034 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.05034 0.00000 0.00000 9 3PZ 0.05034 0.00000 0.00000 0.00000 0.00000 10 2 F 1S 0.02430 0.02430 0.02430 0.00000 0.00000 11 2S -0.04931 -0.04931 -0.04931 0.00000 0.00000 12 2PX -0.20104 0.00134 -0.20104 -0.03385 0.25933 13 2PY -0.20104 -0.20104 0.00134 -0.20767 -0.15898 14 2PZ 0.00134 -0.20104 -0.20104 0.24151 -0.10035 15 3S -0.10579 -0.10579 -0.10579 0.00000 0.00000 16 3PX -0.12656 0.00769 -0.12656 -0.02629 0.20139 17 3PY -0.12656 -0.12656 0.00769 -0.16127 -0.12346 18 3PZ 0.00769 -0.12656 -0.12656 0.18755 -0.07793 19 3 F 1S 0.02430 -0.02430 -0.02430 0.00000 0.00000 20 2S -0.04931 0.04931 0.04931 0.00000 0.00000 21 2PX 0.20104 0.00134 -0.20104 0.03385 -0.25933 22 2PY 0.20104 -0.20104 0.00134 0.20767 0.15898 23 2PZ 0.00134 0.20104 0.20104 0.24151 -0.10035 24 3S -0.10579 0.10579 0.10579 0.00000 0.00000 25 3PX 0.12656 0.00769 -0.12656 0.02629 -0.20139 26 3PY 0.12656 -0.12656 0.00769 0.16127 0.12346 27 3PZ 0.00769 0.12656 0.12656 0.18755 -0.07793 28 4 F 1S -0.02430 0.02430 -0.02430 0.00000 0.00000 29 2S 0.04931 -0.04931 0.04931 0.00000 0.00000 30 2PX 0.20104 0.00134 0.20104 -0.03385 0.25933 31 2PY -0.20104 0.20104 0.00134 0.20767 0.15898 32 2PZ 0.00134 0.20104 -0.20104 -0.24151 0.10035 33 3S 0.10579 -0.10579 0.10579 0.00000 0.00000 34 3PX 0.12656 0.00769 0.12656 -0.02629 0.20139 35 3PY -0.12656 0.12656 0.00769 0.16127 0.12346 36 3PZ 0.00769 0.12656 -0.12656 -0.18755 0.07793 37 5 F 1S -0.02430 -0.02430 0.02430 0.00000 0.00000 38 2S 0.04931 0.04931 -0.04931 0.00000 0.00000 39 2PX -0.20104 0.00134 0.20104 0.03385 -0.25933 40 2PY 0.20104 0.20104 0.00134 -0.20767 -0.15898 41 2PZ 0.00134 -0.20104 0.20104 -0.24151 0.10035 42 3S 0.10579 0.10579 -0.10579 0.00000 0.00000 43 3PX -0.12656 0.00769 0.12656 0.02629 -0.20139 44 3PY 0.12656 0.12656 0.00769 -0.16127 -0.12346 45 3PZ 0.00769 -0.12656 0.12656 -0.18755 0.07793 16 17 18 19 20 (T2)--O (T2)--O (T2)--O (T1)--O (T1)--O EIGENVALUES -- -0.16323 -0.16323 -0.16323 -0.13281 -0.13281 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.07593 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.07593 0.00000 0.00000 5 2PZ -0.07593 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.20688 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.20688 0.00000 0.00000 9 3PZ 0.20688 0.00000 0.00000 0.00000 0.00000 10 2 F 1S -0.00019 -0.00019 -0.00019 0.00000 0.00000 11 2S 0.00886 0.00886 0.00886 0.00000 0.00000 12 2PX 0.00874 0.32936 0.00874 0.24195 0.24195 13 2PY 0.00874 0.00874 0.32936 0.00000 -0.24195 14 2PZ 0.32936 0.00874 0.00874 -0.24195 0.00000 15 3S -0.04807 -0.04807 -0.04807 0.00000 0.00000 16 3PX 0.01908 0.22773 0.01908 0.17246 0.17246 17 3PY 0.01908 0.01908 0.22773 0.00000 -0.17246 18 3PZ 0.22773 0.01908 0.01908 -0.17246 0.00000 19 3 F 1S -0.00019 0.00019 0.00019 0.00000 0.00000 20 2S 0.00886 -0.00886 -0.00886 0.00000 0.00000 21 2PX -0.00874 0.32936 0.00874 0.24195 -0.24195 22 2PY -0.00874 0.00874 0.32936 0.00000 0.24195 23 2PZ 0.32936 -0.00874 -0.00874 0.24195 0.00000 24 3S -0.04807 0.04807 0.04807 0.00000 0.00000 25 3PX -0.01908 0.22773 0.01908 0.17246 -0.17246 26 3PY -0.01908 0.01908 0.22773 0.00000 0.17246 27 3PZ 0.22773 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0.00000 0.00003 0.00000 0.00000 0.00000 35 3PY -0.00012 0.00000 -0.00011 -0.00068 -0.00253 36 3PZ -0.00012 0.00000 -0.00068 -0.00011 -0.00253 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00002 39 2PX 0.00000 0.00000 0.00000 0.00000 -0.00021 40 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00021 42 3S -0.00002 -0.00021 0.00000 -0.00021 -0.00053 43 3PX -0.00012 -0.00011 0.00000 -0.00068 -0.00253 44 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 45 3PZ -0.00012 -0.00068 0.00000 -0.00011 -0.00253 16 17 18 19 20 16 3PX 0.39134 17 3PY 0.00000 0.39134 18 3PZ 0.00000 0.00000 0.39134 19 3 F 1S 0.00000 0.00000 0.00000 2.09462 20 2S -0.00012 -0.00012 0.00000 -0.04608 0.51517 21 2PX -0.00011 -0.00068 0.00000 0.00000 0.00000 22 2PY -0.00068 -0.00011 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00003 0.00000 0.00000 24 3S -0.00253 -0.00253 0.00000 -0.05244 0.44980 25 3PX -0.00015 -0.00648 0.00000 0.00000 0.00000 26 3PY -0.00648 -0.00015 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00062 0.00000 0.00000 28 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 -0.00012 -0.00012 0.00000 0.00000 30 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00000 -0.00011 -0.00068 0.00000 0.00000 32 2PZ 0.00000 -0.00068 -0.00011 0.00000 0.00000 33 3S 0.00000 -0.00253 -0.00253 0.00000 -0.00002 34 3PX 0.00062 0.00000 0.00000 0.00000 -0.00012 35 3PY 0.00000 -0.00015 -0.00648 0.00000 0.00000 36 3PZ 0.00000 -0.00648 -0.00015 0.00000 -0.00012 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00012 0.00000 -0.00012 0.00000 0.00000 39 2PX -0.00011 0.00000 -0.00068 0.00000 0.00000 40 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 41 2PZ -0.00068 0.00000 -0.00011 0.00000 0.00000 42 3S -0.00253 0.00000 -0.00253 0.00000 -0.00002 43 3PX -0.00015 0.00000 -0.00648 0.00000 0.00000 44 3PY 0.00000 0.00062 0.00000 0.00000 -0.00012 45 3PZ -0.00648 0.00000 -0.00015 0.00000 -0.00012 21 22 23 24 25 21 2PX 0.79929 22 2PY 0.00000 0.79929 23 2PZ 0.00000 0.00000 0.79929 24 3S 0.00000 0.00000 0.00000 0.71350 25 3PX 0.27842 0.00000 0.00000 0.00000 0.39134 26 3PY 0.00000 0.27842 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.27842 0.00000 0.00000 28 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S 0.00000 0.00000 0.00000 -0.00002 -0.00012 30 2PX 0.00000 0.00000 0.00000 -0.00021 -0.00011 31 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 0.00000 0.00000 -0.00021 -0.00068 33 3S -0.00021 0.00000 -0.00021 -0.00053 -0.00253 34 3PX -0.00011 0.00000 -0.00068 -0.00253 -0.00015 35 3PY 0.00000 0.00003 0.00000 0.00000 0.00000 36 3PZ -0.00068 0.00000 -0.00011 -0.00253 -0.00648 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00003 40 2PY 0.00000 0.00000 0.00000 -0.00021 0.00000 41 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 42 3S 0.00000 -0.00021 -0.00021 -0.00053 0.00000 43 3PX 0.00003 0.00000 0.00000 0.00000 0.00062 44 3PY 0.00000 -0.00011 -0.00068 -0.00253 0.00000 45 3PZ 0.00000 -0.00068 -0.00011 -0.00253 0.00000 26 27 28 29 30 26 3PY 0.39134 27 3PZ 0.00000 0.39134 28 4 F 1S 0.00000 0.00000 2.09462 29 2S 0.00000 -0.00012 -0.04608 0.51517 30 2PX 0.00000 -0.00068 0.00000 0.00000 0.79929 31 2PY 0.00003 0.00000 0.00000 0.00000 0.00000 32 2PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 33 3S 0.00000 -0.00253 -0.05244 0.44980 0.00000 34 3PX 0.00000 -0.00648 0.00000 0.00000 0.27842 35 3PY 0.00062 0.00000 0.00000 0.00000 0.00000 36 3PZ 0.00000 -0.00015 0.00000 0.00000 0.00000 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S -0.00012 -0.00012 0.00000 0.00000 0.00000 39 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY -0.00011 -0.00068 0.00000 0.00000 0.00000 41 2PZ -0.00068 -0.00011 0.00000 0.00000 0.00000 42 3S -0.00253 -0.00253 0.00000 -0.00002 -0.00021 43 3PX 0.00000 0.00000 0.00000 -0.00012 -0.00011 44 3PY -0.00015 -0.00648 0.00000 -0.00012 -0.00068 45 3PZ -0.00648 -0.00015 0.00000 0.00000 0.00000 31 32 33 34 35 31 2PY 0.79929 32 2PZ 0.00000 0.79929 33 3S 0.00000 0.00000 0.71350 34 3PX 0.00000 0.00000 0.00000 0.39134 35 3PY 0.27842 0.00000 0.00000 0.00000 0.39134 36 3PZ 0.00000 0.27842 0.00000 0.00000 0.00000 37 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 -0.00002 -0.00012 -0.00012 39 2PX 0.00000 0.00000 -0.00021 -0.00011 -0.00068 40 2PY 0.00000 0.00000 -0.00021 -0.00068 -0.00011 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00021 0.00000 -0.00053 -0.00253 -0.00253 43 3PX -0.00068 0.00000 -0.00253 -0.00015 -0.00648 44 3PY -0.00011 0.00000 -0.00253 -0.00648 -0.00015 45 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PZ 0.39134 37 5 F 1S 0.00000 2.09462 38 2S 0.00000 -0.04608 0.51517 39 2PX 0.00000 0.00000 0.00000 0.79929 40 2PY 0.00000 0.00000 0.00000 0.00000 0.79929 41 2PZ 0.00003 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.05244 0.44980 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.27842 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.27842 45 3PZ 0.00062 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.79929 42 3S 0.00000 0.71350 43 3PX 0.00000 0.00000 0.39134 44 3PY 0.00000 0.00000 0.00000 0.39134 45 3PZ 0.27842 0.00000 0.00000 0.00000 0.39134 Gross orbital populations: 1 1 1 B 1S 1.99418 2 2S 0.53933 3 2PX 0.43202 4 2PY 0.43202 5 2PZ 0.43202 6 3S -0.00437 7 3PX 0.13152 8 3PY 0.13152 9 3PZ 0.13152 10 2 F 1S 1.99717 11 2S 0.91807 12 2PX 1.10752 13 2PY 1.10752 14 2PZ 1.10752 15 3S 1.04467 16 3PX 0.72087 17 3PY 0.72087 18 3PZ 0.72087 19 3 F 1S 1.99717 20 2S 0.91807 21 2PX 1.10752 22 2PY 1.10752 23 2PZ 1.10752 24 3S 1.04467 25 3PX 0.72087 26 3PY 0.72087 27 3PZ 0.72087 28 4 F 1S 1.99717 29 2S 0.91807 30 2PX 1.10752 31 2PY 1.10752 32 2PZ 1.10752 33 3S 1.04467 34 3PX 0.72087 35 3PY 0.72087 36 3PZ 0.72087 37 5 F 1S 1.99717 38 2S 0.91807 39 2PX 1.10752 40 2PY 1.10752 41 2PZ 1.10752 42 3S 1.04467 43 3PX 0.72087 44 3PY 0.72087 45 3PZ 0.72087 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.179537 0.260057 0.260057 0.260057 0.260057 2 F 0.260057 9.268289 -0.027762 -0.027762 -0.027762 3 F 0.260057 -0.027762 9.268289 -0.027762 -0.027762 4 F 0.260057 -0.027762 -0.027762 9.268289 -0.027762 5 F 0.260057 -0.027762 -0.027762 -0.027762 9.268289 Mulliken atomic charges: 1 1 B 0.780236 2 F -0.445059 3 F -0.445059 4 F -0.445059 5 F -0.445059 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.780236 2 F -0.445059 3 F -0.445059 4 F -0.445059 5 F -0.445059 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 333.8951 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= -30.8226 YY= -30.8226 ZZ= -30.8226 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= -5.1160 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.2405 YYYY= -104.2405 ZZZZ= -104.2405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.2248 XXZZ= -37.2248 YYZZ= -37.2248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.759881966128D+02 E-N=-1.375443046402D+03 KE= 4.224754243857D+02 Symmetry A KE= 1.208416560935D+02 Symmetry B1 KE= 1.005445894307D+02 Symmetry B2 KE= 1.005445894307D+02 Symmetry B3 KE= 1.005445894307D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -24.43141 37.15218 2 (T2)--O -24.43134 37.15653 3 (T2)--O -24.43134 37.15653 4 (T2)--O -24.43134 37.15653 5 (A1)--O -6.66770 10.84558 6 (A1)--O -0.97287 3.48079 7 (T2)--O -0.91896 3.87651 8 (T2)--O -0.91896 3.87651 9 (T2)--O -0.91896 3.87651 10 (A1)--O -0.32748 2.89421 11 (T2)--O -0.26706 2.69928 12 (T2)--O -0.26706 2.69928 13 (T2)--O -0.26706 2.69928 14 (E)--O -0.17836 3.02403 15 (E)--O -0.17836 3.02403 16 (T2)--O -0.16323 3.15562 17 (T2)--O -0.16323 3.15562 18 (T2)--O -0.16323 3.15562 19 (T1)--O -0.13281 3.38436 20 (T1)--O -0.13281 3.38436 21 (T1)--O -0.13281 3.38436 22 (A1)--V 0.42138 2.68403 23 (T2)--V 0.46207 2.22557 24 (T2)--V 0.46207 2.22557 25 (T2)--V 0.46207 2.22557 26 (T2)--V 0.68143 2.42955 27 (T2)--V 0.68143 2.42955 28 (T2)--V 0.68143 2.42955 29 (A1)--V 0.73327 2.86163 30 (E)--V 1.31877 4.71189 31 (E)--V 1.31877 4.71189 32 (T2)--V 1.44679 4.68847 33 (T2)--V 1.44679 4.68847 34 (T2)--V 1.44679 4.68847 35 (A1)--V 1.46617 4.28940 36 (T1)--V 1.57314 4.79099 37 (T1)--V 1.57314 4.79099 38 (T1)--V 1.57314 4.79099 39 (T2)--V 1.77112 4.88597 40 (T2)--V 1.77112 4.88597 41 (T2)--V 1.77112 4.88597 42 (T2)--V 2.23993 5.57060 43 (T2)--V 2.23993 5.57060 44 (T2)--V 2.23993 5.57060 45 (A1)--V 2.65595 5.81238 Total kinetic energy from orbitals= 4.224754243857D+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: BF4- NBO Storage needed: 6309 in NPA, 8269 in NBO ( 6291348 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.63039 2 B 1 S Val( 2S) 0.44838 0.22853 3 B 1 S Ryd( 3S) 0.00190 0.69097 4 B 1 px Val( 2p) 0.38569 0.30334 5 B 1 px Ryd( 3p) 0.02032 0.67121 6 B 1 py Val( 2p) 0.38569 0.30334 7 B 1 py Ryd( 3p) 0.02032 0.67121 8 B 1 pz Val( 2p) 0.38569 0.30334 9 B 1 pz Ryd( 3p) 0.02032 0.67121 10 F 2 S Cor( 1S) 1.99996 -24.15184 11 F 2 S Val( 2S) 1.88293 -1.07413 12 F 2 S Ryd( 3S) 0.00076 2.15533 13 F 2 px Val( 2p) 1.89953 -0.16362 14 F 2 px Ryd( 3p) 0.00022 1.58122 15 F 2 py Val( 2p) 1.89953 -0.16362 16 F 2 py Ryd( 3p) 0.00022 1.58122 17 F 2 pz Val( 2p) 1.89953 -0.16362 18 F 2 pz Ryd( 3p) 0.00022 1.58122 19 F 3 S Cor( 1S) 1.99996 -24.15184 20 F 3 S Val( 2S) 1.88293 -1.07413 21 F 3 S Ryd( 3S) 0.00076 2.15533 22 F 3 px Val( 2p) 1.89953 -0.16362 23 F 3 px Ryd( 3p) 0.00022 1.58122 24 F 3 py Val( 2p) 1.89953 -0.16362 25 F 3 py Ryd( 3p) 0.00022 1.58122 26 F 3 pz Val( 2p) 1.89953 -0.16362 27 F 3 pz Ryd( 3p) 0.00022 1.58122 28 F 4 S Cor( 1S) 1.99996 -24.15184 29 F 4 S Val( 2S) 1.88293 -1.07413 30 F 4 S Ryd( 3S) 0.00076 2.15533 31 F 4 px Val( 2p) 1.89953 -0.16362 32 F 4 px Ryd( 3p) 0.00022 1.58122 33 F 4 py Val( 2p) 1.89953 -0.16362 34 F 4 py Ryd( 3p) 0.00022 1.58122 35 F 4 pz Val( 2p) 1.89953 -0.16362 36 F 4 pz Ryd( 3p) 0.00022 1.58122 37 F 5 S Cor( 1S) 1.99996 -24.15184 38 F 5 S Val( 2S) 1.88293 -1.07413 39 F 5 S Ryd( 3S) 0.00076 2.15533 40 F 5 px Val( 2p) 1.89953 -0.16362 41 F 5 px Ryd( 3p) 0.00022 1.58122 42 F 5 py Val( 2p) 1.89953 -0.16362 43 F 5 py Ryd( 3p) 0.00022 1.58122 44 F 5 pz Val( 2p) 1.89953 -0.16362 45 F 5 pz Ryd( 3p) 0.00022 1.58122 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 1.33168 2.00000 1.60546 0.06287 3.66832 F 2 -0.58292 1.99996 7.58154 0.00143 9.58292 F 3 -0.58292 1.99996 7.58154 0.00143 9.58292 F 4 -0.58292 1.99996 7.58154 0.00143 9.58292 F 5 -0.58292 1.99996 7.58154 0.00143 9.58292 ======================================================================= * Total * -1.00000 9.99982 31.93161 0.06858 42.00000 Natural Population -------------------------------------------------------- Core 9.99982 ( 99.9982% of 10) Valence 31.93161 ( 99.7863% of 32) Natural Minimal Basis 41.93142 ( 99.8367% of 42) Natural Rydberg Basis 0.06858 ( 0.1633% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.45)2p( 1.16)3p( 0.06) F 2 [core]2S( 1.88)2p( 5.70) F 3 [core]2S( 1.88)2p( 5.70) F 4 [core]2S( 1.88)2p( 5.70) F 5 [core]2S( 1.88)2p( 5.70) 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 41.50113 0.49887 5 4 0 12 0 4 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99982 ( 99.998% of 10) Valence Lewis 31.50131 ( 98.442% of 32) ================== ============================ Total Lewis 41.50113 ( 98.812% of 42) ----------------------------------------------------- Valence non-Lewis 0.41614 ( 0.991% of 42) Rydberg non-Lewis 0.08273 ( 0.197% of 42) ================== ============================ Total non-Lewis 0.49887 ( 1.188% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99489) BD ( 1) B 1 - F 2 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4967 0.0578 0.4967 0.0578 0.4967 0.0578 ( 84.47%) 0.9191* F 2 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 -0.4581 0.0029 -0.4581 0.0029 2. (1.99489) BD ( 1) B 1 - F 3 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4967 -0.0578 -0.4967 -0.0578 0.4967 0.0578 ( 84.47%) 0.9191* F 3 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 0.4581 -0.0029 -0.4581 0.0029 3. (1.99489) BD ( 1) B 1 - F 4 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4967 0.0578 -0.4967 -0.0578 -0.4967 -0.0578 ( 84.47%) 0.9191* F 4 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 0.4581 -0.0029 0.4581 -0.0029 4. (1.99489) BD ( 1) B 1 - F 5 ( 15.53%) 0.3941* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4967 -0.0578 0.4967 0.0578 -0.4967 -0.0578 ( 84.47%) 0.9191* F 5 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 -0.4581 0.0029 0.4581 -0.0029 5. (2.00000) 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 6. (1.99995) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 7. (1.99995) CR ( 1) F 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 8. (1.99995) CR ( 1) F 4 s(100.00%) 1.0000 0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 9. (1.99995) CR ( 1) F 5 s(100.00%) 1.0000 0.0001 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0001 0.0000 10. (1.98980) LP ( 1) F 2 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 0.3513 -0.0006 0.3513 -0.0006 0.3513 -0.0006 11. (1.94532) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5896 -0.0010 0.7839 0.0013 -0.1943 -0.0003 12. (1.94532) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5648 -0.0010 -0.2282 -0.0004 0.7930 0.0014 13. (1.98980) LP ( 1) F 3 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 -0.3513 0.0006 -0.3513 0.0006 0.3513 -0.0006 14. (1.94532) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5896 -0.0010 0.7839 0.0013 0.1943 0.0003 15. (1.94532) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5648 0.0010 0.2282 0.0004 0.7930 0.0014 16. (1.98980) LP ( 1) F 4 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 0.3513 -0.0006 -0.3513 0.0006 -0.3513 0.0006 17. (1.94532) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5896 0.0010 0.7839 0.0013 -0.1943 -0.0003 18. (1.94532) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5648 0.0010 -0.2282 -0.0004 0.7930 0.0014 19. (1.98980) LP ( 1) F 5 s( 62.97%)p 0.59( 37.03%) -0.0002 0.7935 0.0038 -0.3513 0.0006 0.3513 -0.0006 -0.3513 0.0006 20. (1.94532) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.5896 0.0010 0.7839 0.0013 0.1943 0.0003 21. (1.94532) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.5648 -0.0010 0.2282 0.0004 0.7930 0.0014 22. (0.02520) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.1155 0.9933 0.0000 0.0000 0.0000 0.0000 23. (0.02520) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1155 0.9933 0.0000 0.0000 24. (0.02520) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1155 0.9933 25. (0.00191) RY*( 4) B 1 s(100.00%) 0.0000 0.0046 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00096) RY*( 1) F 2 s( 70.09%)p 0.43( 29.91%) 0.0000 -0.0016 0.8372 -0.0013 0.3158 -0.0013 0.3158 -0.0013 0.3158 27. (0.00017) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0008 -0.4864 -0.0014 0.8111 0.0006 -0.3248 28. (0.00017) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0011 -0.6558 0.0002 -0.0933 -0.0013 0.7491 29. (0.00000) RY*( 4) F 2 s( 29.91%)p 2.34( 70.09%) 30. (0.00096) RY*( 1) F 3 s( 70.09%)p 0.43( 29.91%) 0.0000 -0.0016 0.8372 0.0013 -0.3158 0.0013 -0.3158 -0.0013 0.3158 31. (0.00017) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0008 -0.4864 -0.0014 0.8111 -0.0006 0.3248 32. (0.00017) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0011 0.6558 -0.0002 0.0933 -0.0013 0.7491 33. (0.00000) RY*( 4) F 3 s( 29.91%)p 2.34( 70.09%) 34. (0.00096) RY*( 1) F 4 s( 70.09%)p 0.43( 29.91%) 0.0000 -0.0016 0.8372 -0.0013 0.3158 0.0013 -0.3158 0.0013 -0.3158 35. (0.00017) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.4864 -0.0014 0.8111 0.0006 -0.3248 36. (0.00017) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0011 0.6558 0.0002 -0.0933 -0.0013 0.7491 37. (0.00000) RY*( 4) F 4 s( 29.91%)p 2.34( 70.09%) 38. (0.00096) RY*( 1) F 5 s( 70.09%)p 0.43( 29.91%) 0.0000 -0.0016 0.8372 0.0013 -0.3158 -0.0013 0.3158 0.0013 -0.3158 39. (0.00017) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0008 0.4864 -0.0014 0.8111 -0.0006 0.3248 40. (0.00017) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0011 -0.6558 -0.0002 0.0933 -0.0013 0.7491 41. (0.00000) RY*( 4) F 5 s( 29.91%)p 2.34( 70.09%) 42. (0.10404) BD*( 1) B 1 - F 2 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4967 0.0578 0.4967 0.0578 0.4967 0.0578 ( 15.53%) -0.3941* F 2 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 -0.4581 0.0029 -0.4581 0.0029 43. (0.10404) BD*( 1) B 1 - F 3 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4967 -0.0578 -0.4967 -0.0578 0.4967 0.0578 ( 15.53%) -0.3941* F 3 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 0.4581 -0.0029 -0.4581 0.0029 44. (0.10404) BD*( 1) B 1 - F 4 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 0.4967 0.0578 -0.4967 -0.0578 -0.4967 -0.0578 ( 15.53%) -0.3941* F 4 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 -0.4581 0.0029 0.4581 -0.0029 0.4581 -0.0029 45. (0.10404) BD*( 1) B 1 - F 5 ( 84.47%) 0.9191* B 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.5000 -0.0023 -0.4967 -0.0578 0.4967 0.0578 -0.4967 -0.0578 ( 15.53%) -0.3941* F 5 s( 37.03%)p 1.70( 62.97%) 0.0000 0.6085 -0.0042 0.4581 -0.0029 -0.4581 0.0029 0.4581 -0.0029 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 ======================================================================================== 10. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 101.2 126.9 -- -- -- -- 12. LP ( 3) F 2 -- -- 37.5 202.0 -- -- -- -- 13. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 78.8 126.9 -- -- -- -- 15. LP ( 3) F 3 -- -- 37.5 22.0 -- -- -- -- 16. LP ( 1) F 4 -- -- 125.3 315.0 -- -- -- -- 17. LP ( 2) F 4 -- -- 101.2 53.1 -- -- -- -- 18. LP ( 3) F 4 -- -- 37.5 338.0 -- -- -- -- 19. LP ( 1) F 5 -- -- 125.3 135.0 -- -- -- -- 20. LP ( 2) F 5 -- -- 78.8 53.1 -- -- -- -- 21. LP ( 3) F 5 -- -- 37.5 158.0 -- -- -- -- 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 - F 2 / 22. RY*( 1) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 23. RY*( 2) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 24. RY*( 3) B 1 0.55 1.40 0.025 1. BD ( 1) B 1 - F 2 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 1. BD ( 1) B 1 - F 2 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 1. BD ( 1) B 1 - F 2 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 22. RY*( 1) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 23. RY*( 2) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 24. RY*( 3) B 1 0.55 1.40 0.025 2. BD ( 1) B 1 - F 3 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 2. BD ( 1) B 1 - F 3 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 22. RY*( 1) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 23. RY*( 2) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 24. RY*( 3) B 1 0.55 1.40 0.025 3. BD ( 1) B 1 - F 4 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 3. BD ( 1) B 1 - F 4 / 45. BD*( 1) B 1 - F 5 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 22. RY*( 1) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 23. RY*( 2) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 24. RY*( 3) B 1 0.55 1.40 0.025 4. BD ( 1) B 1 - F 5 / 42. BD*( 1) B 1 - F 2 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 43. BD*( 1) B 1 - F 3 0.80 1.24 0.029 4. BD ( 1) B 1 - F 5 / 44. BD*( 1) B 1 - F 4 0.80 1.24 0.029 6. CR ( 1) F 2 / 22. RY*( 1) B 1 0.84 24.81 0.130 6. CR ( 1) F 2 / 23. RY*( 2) B 1 0.84 24.81 0.130 6. CR ( 1) F 2 / 24. RY*( 3) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 22. RY*( 1) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 23. RY*( 2) B 1 0.84 24.81 0.130 7. CR ( 1) F 3 / 24. RY*( 3) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 22. RY*( 1) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 23. RY*( 2) B 1 0.84 24.81 0.130 8. CR ( 1) F 4 / 24. RY*( 3) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 22. RY*( 1) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 23. RY*( 2) B 1 0.84 24.81 0.130 9. CR ( 1) F 5 / 24. RY*( 3) B 1 0.84 24.81 0.130 10. LP ( 1) F 2 / 22. RY*( 1) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 23. RY*( 2) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 24. RY*( 3) B 1 2.77 1.38 0.055 10. LP ( 1) F 2 / 25. RY*( 4) B 1 0.64 1.42 0.027 11. LP ( 2) F 2 / 23. RY*( 2) B 1 0.65 0.80 0.021 11. LP ( 2) F 2 / 43. BD*( 1) B 1 - F 3 0.77 0.65 0.020 11. LP ( 2) F 2 / 44. BD*( 1) B 1 - F 4 7.05 0.65 0.061 11. LP ( 2) F 2 / 45. BD*( 1) B 1 - F 5 12.46 0.65 0.081 12. LP ( 3) F 2 / 24. RY*( 3) B 1 0.67 0.80 0.021 12. LP ( 3) F 2 / 43. BD*( 1) B 1 - F 3 12.75 0.65 0.082 12. LP ( 3) F 2 / 44. BD*( 1) B 1 - F 4 6.47 0.65 0.059 12. LP ( 3) F 2 / 45. BD*( 1) B 1 - F 5 1.06 0.65 0.024 13. LP ( 1) F 3 / 22. RY*( 1) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 23. RY*( 2) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 24. RY*( 3) B 1 2.77 1.38 0.055 13. LP ( 1) F 3 / 25. RY*( 4) B 1 0.64 1.42 0.027 14. LP ( 2) F 3 / 23. RY*( 2) B 1 0.65 0.80 0.021 14. LP ( 2) F 3 / 42. BD*( 1) B 1 - F 2 0.77 0.65 0.020 14. LP ( 2) F 3 / 44. BD*( 1) B 1 - F 4 12.46 0.65 0.081 14. LP ( 2) F 3 / 45. BD*( 1) B 1 - F 5 7.05 0.65 0.061 15. LP ( 3) F 3 / 24. RY*( 3) B 1 0.67 0.80 0.021 15. LP ( 3) F 3 / 42. BD*( 1) B 1 - F 2 12.75 0.65 0.082 15. LP ( 3) F 3 / 44. BD*( 1) B 1 - F 4 1.06 0.65 0.024 15. LP ( 3) F 3 / 45. BD*( 1) B 1 - F 5 6.47 0.65 0.059 16. LP ( 1) F 4 / 22. RY*( 1) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 23. RY*( 2) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 24. RY*( 3) B 1 2.77 1.38 0.055 16. LP ( 1) F 4 / 25. RY*( 4) B 1 0.64 1.42 0.027 17. LP ( 2) F 4 / 23. RY*( 2) B 1 0.65 0.80 0.021 17. LP ( 2) F 4 / 42. BD*( 1) B 1 - F 2 7.05 0.65 0.061 17. LP ( 2) F 4 / 43. BD*( 1) B 1 - F 3 12.46 0.65 0.081 17. LP ( 2) F 4 / 45. BD*( 1) B 1 - F 5 0.77 0.65 0.020 18. LP ( 3) F 4 / 24. RY*( 3) B 1 0.67 0.80 0.021 18. LP ( 3) F 4 / 42. BD*( 1) B 1 - F 2 6.47 0.65 0.059 18. LP ( 3) F 4 / 43. BD*( 1) B 1 - F 3 1.06 0.65 0.024 18. LP ( 3) F 4 / 45. BD*( 1) B 1 - F 5 12.75 0.65 0.082 19. LP ( 1) F 5 / 22. RY*( 1) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 23. RY*( 2) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 24. RY*( 3) B 1 2.77 1.38 0.055 19. LP ( 1) F 5 / 25. RY*( 4) B 1 0.64 1.42 0.027 20. LP ( 2) F 5 / 23. RY*( 2) B 1 0.65 0.80 0.021 20. LP ( 2) F 5 / 42. BD*( 1) B 1 - F 2 12.46 0.65 0.081 20. LP ( 2) F 5 / 43. BD*( 1) B 1 - F 3 7.05 0.65 0.061 20. LP ( 2) F 5 / 44. BD*( 1) B 1 - F 4 0.77 0.65 0.020 21. LP ( 3) F 5 / 24. RY*( 3) B 1 0.67 0.80 0.021 21. LP ( 3) F 5 / 42. BD*( 1) B 1 - F 2 1.06 0.65 0.024 21. LP ( 3) F 5 / 43. BD*( 1) B 1 - F 3 6.47 0.65 0.059 21. LP ( 3) F 5 / 44. BD*( 1) B 1 - F 4 12.75 0.65 0.082 42. BD*( 1) B 1 - F 2 / 22. RY*( 1) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 23. RY*( 2) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 24. RY*( 3) B 1 0.90 0.15 0.041 42. BD*( 1) B 1 - F 2 / 25. RY*( 4) B 1 1.27 0.19 0.061 42. BD*( 1) B 1 - F 2 / 26. RY*( 1) F 2 1.13 1.73 0.172 43. BD*( 1) B 1 - F 3 / 22. RY*( 1) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 23. RY*( 2) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 24. RY*( 3) B 1 0.90 0.15 0.041 43. BD*( 1) B 1 - F 3 / 25. RY*( 4) B 1 1.27 0.19 0.061 43. BD*( 1) B 1 - F 3 / 30. RY*( 1) F 3 1.13 1.73 0.172 44. BD*( 1) B 1 - F 4 / 22. RY*( 1) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 23. RY*( 2) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 24. RY*( 3) B 1 0.90 0.15 0.041 44. BD*( 1) B 1 - F 4 / 25. RY*( 4) B 1 1.27 0.19 0.061 44. BD*( 1) B 1 - F 4 / 34. RY*( 1) F 4 1.13 1.73 0.172 45. BD*( 1) B 1 - F 5 / 22. RY*( 1) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 23. RY*( 2) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 24. RY*( 3) B 1 0.90 0.15 0.041 45. BD*( 1) B 1 - F 5 / 25. RY*( 4) B 1 1.27 0.19 0.061 45. BD*( 1) B 1 - F 5 / 38. RY*( 1) F 5 1.13 1.73 0.172 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BF4) 1. BD ( 1) B 1 - F 2 1.99489 -0.74316 43(g),44(g),45(g),22(g) 23(g),24(g) 2. BD ( 1) B 1 - F 3 1.99489 -0.74316 42(g),44(g),45(g),22(g) 23(g),24(g) 3. BD ( 1) B 1 - F 4 1.99489 -0.74316 42(g),43(g),45(g),22(g) 23(g),24(g) 4. BD ( 1) B 1 - F 5 1.99489 -0.74316 42(g),43(g),44(g),22(g) 23(g),24(g) 5. CR ( 1) B 1 2.00000 -6.63039 6. CR ( 1) F 2 1.99995 -24.15246 22(v),23(v),24(v) 7. CR ( 1) F 3 1.99995 -24.15246 22(v),23(v),24(v) 8. CR ( 1) F 4 1.99995 -24.15246 22(v),23(v),24(v) 9. CR ( 1) F 5 1.99995 -24.15246 22(v),23(v),24(v) 10. LP ( 1) F 2 1.98980 -0.72455 22(v),23(v),24(v),25(v) 11. LP ( 2) F 2 1.94532 -0.14963 45(v),44(v),43(v),23(v) 12. LP ( 3) F 2 1.94532 -0.14963 43(v),44(v),45(v),24(v) 13. LP ( 1) F 3 1.98980 -0.72455 22(v),23(v),24(v),25(v) 14. LP ( 2) F 3 1.94532 -0.14963 44(v),45(v),42(v),23(v) 15. LP ( 3) F 3 1.94532 -0.14963 42(v),45(v),44(v),24(v) 16. LP ( 1) F 4 1.98980 -0.72455 22(v),23(v),24(v),25(v) 17. LP ( 2) F 4 1.94532 -0.14963 43(v),42(v),45(v),23(v) 18. LP ( 3) F 4 1.94532 -0.14963 45(v),42(v),43(v),24(v) 19. LP ( 1) F 5 1.98980 -0.72455 22(v),23(v),24(v),25(v) 20. LP ( 2) F 5 1.94532 -0.14963 42(v),43(v),44(v),23(v) 21. LP ( 3) F 5 1.94532 -0.14963 44(v),43(v),42(v),24(v) 22. RY*( 1) B 1 0.02520 0.65375 23. RY*( 2) B 1 0.02520 0.65375 24. RY*( 3) B 1 0.02520 0.65375 25. RY*( 4) B 1 0.00191 0.69204 26. RY*( 1) F 2 0.00096 2.22712 27. RY*( 2) F 2 0.00017 1.55501 28. RY*( 3) F 2 0.00017 1.55501 29. RY*( 4) F 2 0.00000 1.56203 30. RY*( 1) F 3 0.00096 2.22712 31. RY*( 2) F 3 0.00017 1.55501 32. RY*( 3) F 3 0.00017 1.55501 33. RY*( 4) F 3 0.00000 1.56203 34. RY*( 1) F 4 0.00096 2.22712 35. RY*( 2) F 4 0.00017 1.55501 36. RY*( 3) F 4 0.00017 1.55501 37. RY*( 4) F 4 0.00000 1.56203 38. RY*( 1) F 5 0.00096 2.22712 39. RY*( 2) F 5 0.00017 1.55501 40. RY*( 3) F 5 0.00017 1.55501 41. RY*( 4) F 5 0.00000 1.56203 42. BD*( 1) B 1 - F 2 0.10404 0.49989 43(g),44(g),45(g),25(g) 26(g),22(g),23(g),24(g) 43. BD*( 1) B 1 - F 3 0.10404 0.49989 42(g),44(g),45(g),25(g) 30(g),22(g),23(g),24(g) 44. BD*( 1) B 1 - F 4 0.10404 0.49989 45(g),42(g),43(g),25(g) 34(g),22(g),23(g),24(g) 45. BD*( 1) B 1 - F 5 0.10404 0.49989 44(g),42(g),43(g),25(g) 38(g),22(g),23(g),24(g) ------------------------------- Total Lewis 41.50113 ( 98.8122%) Valence non-Lewis 0.41614 ( 0.9908%) Rydberg non-Lewis 0.08273 ( 0.1970%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G|B1F4(1-)|PCUSER|14-Mar-2011|0||# b3lyp/6- 31g pop=(nbo,full) geom=connectivity||BF4- NBO||-1,1|B,0,0.,0.,0.|F,0, 0.82915,0.82915,0.82915|F,0,-0.82915,-0.82915,0.82915|F,0,0.82915,-0.8 2915,-0.82915|F,0,-0.82915,0.82915,-0.82915||Version=IA32W-G03RevE.01| State=1-A1|HF=-424.4342762|RMSD=1.526e-006|Thermal=0.|Dipole=0.,0.,0.| PG=TD [O(B1),4C3(F1)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 17:19:01 2011.