Entering Link 1 = C:\G03W\l1.exe PID= 7000. 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. 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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 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\AlF4-\AlF4-optinput.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; -------- AlF4-NBO -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al 0. 0. 0. F 0.99648 0.99648 0.99648 F -0.99648 -0.99648 0.99648 F -0.99648 0.99648 -0.99648 F 0.99648 -0.99648 -0.99648 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 0.000000 2 9 0 0.996478 0.996478 0.996478 3 9 0 -0.996478 -0.996478 0.996478 4 9 0 -0.996478 0.996478 -0.996478 5 9 0 0.996478 -0.996478 -0.996478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.725951 0.000000 3 F 1.725951 2.818465 0.000000 4 F 1.725951 2.818465 2.818465 0.000000 5 F 1.725951 2.818465 2.818465 2.818465 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),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 13 0 0.000000 0.000000 0.000000 2 9 0 0.996478 0.996478 0.996478 3 9 0 -0.996478 -0.996478 0.996478 4 9 0 -0.996478 0.996478 -0.996478 5 9 0 0.996478 -0.996478 -0.996478 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3486879 3.3486879 3.3486879 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 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. 49 basis functions, 134 primitive gaussians, 49 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.7372918176 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 49 RedAO= T NBF= 13 12 12 12 NBsUse= 49 1.00D-06 NBFU= 13 12 12 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (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= 2482388. SCF Done: E(RB+HF-LYP) = -642.081713549 A.U. after 5 cycles Convg = 0.1536D-05 -V/T = 2.0039 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -55.89888 -24.44027 -24.44021 -24.44021 -24.44021 Alpha occ. eigenvalues -- -3.99415 -2.54700 -2.54700 -2.54700 -0.93464 Alpha occ. eigenvalues -- -0.91779 -0.91779 -0.91779 -0.27536 -0.22267 Alpha occ. eigenvalues -- -0.22267 -0.22267 -0.18215 -0.18215 -0.18215 Alpha occ. eigenvalues -- -0.17933 -0.17933 -0.16083 -0.16083 -0.16083 Alpha virt. eigenvalues -- 0.19340 0.25737 0.25737 0.25737 0.41928 Alpha virt. eigenvalues -- 0.48083 0.48083 0.48083 1.31303 1.31303 Alpha virt. eigenvalues -- 1.44223 1.44223 1.44223 1.46807 1.46807 Alpha virt. eigenvalues -- 1.46807 1.54046 1.54046 1.54046 1.58162 Alpha virt. eigenvalues -- 1.97235 1.97235 1.97235 2.36014 Molecular Orbital Coefficients 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O EIGENVALUES -- -55.89888 -24.44027 -24.44021 -24.44021 -24.44021 1 1 Al 1S 0.99719 0.00007 0.00000 0.00000 0.00000 2 2S 0.01099 -0.00011 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 4 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 6 3S -0.00514 0.00348 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00202 0.00000 8 3PY 0.00000 0.00000 0.00202 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00202 10 4S 0.00156 0.00190 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00092 0.00000 12 4PY 0.00000 0.00000 0.00092 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00092 14 2 F 1S -0.00002 0.49746 0.49745 0.49745 0.49745 15 2S -0.00034 0.01347 0.01298 0.01298 0.01298 16 2PX 0.00005 -0.00038 -0.00035 -0.00018 -0.00035 17 2PY 0.00005 -0.00038 -0.00018 -0.00035 -0.00035 18 2PZ 0.00005 -0.00038 -0.00035 -0.00035 -0.00018 19 3S 0.00096 -0.00562 -0.00457 -0.00457 -0.00457 20 3PX -0.00044 0.00078 0.00060 0.00000 0.00060 21 3PY -0.00044 0.00078 0.00000 0.00060 0.00060 22 3PZ -0.00044 0.00078 0.00060 0.00060 0.00000 23 3 F 1S -0.00002 0.49746 -0.49745 -0.49745 0.49745 24 2S -0.00034 0.01347 -0.01298 -0.01298 0.01298 25 2PX -0.00005 0.00038 -0.00035 -0.00018 0.00035 26 2PY -0.00005 0.00038 -0.00018 -0.00035 0.00035 27 2PZ 0.00005 -0.00038 0.00035 0.00035 -0.00018 28 3S 0.00096 -0.00562 0.00457 0.00457 -0.00457 29 3PX 0.00044 -0.00078 0.00060 0.00000 -0.00060 30 3PY 0.00044 -0.00078 0.00000 0.00060 -0.00060 31 3PZ -0.00044 0.00078 -0.00060 -0.00060 0.00000 32 4 F 1S -0.00002 0.49746 0.49745 -0.49745 -0.49745 33 2S -0.00034 0.01347 0.01298 -0.01298 -0.01298 34 2PX -0.00005 0.00038 0.00035 -0.00018 -0.00035 35 2PY 0.00005 -0.00038 -0.00018 0.00035 0.00035 36 2PZ -0.00005 0.00038 0.00035 -0.00035 -0.00018 37 3S 0.00096 -0.00562 -0.00457 0.00457 0.00457 38 3PX 0.00044 -0.00078 -0.00060 0.00000 0.00060 39 3PY -0.00044 0.00078 0.00000 -0.00060 -0.00060 40 3PZ 0.00044 -0.00078 -0.00060 0.00060 0.00000 41 5 F 1S -0.00002 0.49746 -0.49745 0.49745 -0.49745 42 2S -0.00034 0.01347 -0.01298 0.01298 -0.01298 43 2PX 0.00005 -0.00038 0.00035 -0.00018 0.00035 44 2PY -0.00005 0.00038 -0.00018 0.00035 -0.00035 45 2PZ -0.00005 0.00038 -0.00035 0.00035 -0.00018 46 3S 0.00096 -0.00562 0.00457 -0.00457 0.00457 47 3PX -0.00044 0.00078 -0.00060 0.00000 -0.00060 48 3PY 0.00044 -0.00078 0.00000 -0.00060 0.00060 49 3PZ 0.00044 -0.00078 0.00060 -0.00060 0.00000 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O EIGENVALUES -- -3.99415 -2.54700 -2.54700 -2.54700 -0.93464 1 1 Al 1S -0.26236 0.00000 0.00000 0.00000 0.01744 2 2S 1.02651 0.00000 0.00000 0.00000 -0.08555 3 2PX 0.00000 0.00000 0.00000 0.99224 0.00000 4 2PY 0.00000 0.00000 0.99224 0.00000 0.00000 5 2PZ 0.00000 0.99224 0.00000 0.00000 0.00000 6 3S 0.02872 0.00000 0.00000 0.00000 0.09194 7 3PX 0.00000 0.00000 0.00000 0.02999 0.00000 8 3PY 0.00000 0.00000 0.02999 0.00000 0.00000 9 3PZ 0.00000 0.02999 0.00000 0.00000 0.00000 10 4S -0.00889 0.00000 0.00000 0.00000 0.00253 11 4PX 0.00000 0.00000 0.00000 -0.00773 0.00000 12 4PY 0.00000 0.00000 -0.00773 0.00000 0.00000 13 4PZ 0.00000 -0.00773 0.00000 0.00000 0.00000 14 2 F 1S -0.00031 -0.00117 -0.00117 -0.00117 -0.11540 15 2S 0.00109 0.00188 0.00188 0.00188 0.24283 16 2PX -0.00056 -0.00150 -0.00150 -0.00085 -0.02175 17 2PY -0.00056 -0.00150 -0.00085 -0.00150 -0.02175 18 2PZ -0.00056 -0.00085 -0.00150 -0.00150 -0.02175 19 3S -0.00201 0.00033 0.00033 0.00033 0.27040 20 3PX 0.00094 -0.00017 -0.00017 -0.00121 -0.01581 21 3PY 0.00094 -0.00017 -0.00121 -0.00017 -0.01581 22 3PZ 0.00094 -0.00121 -0.00017 -0.00017 -0.01581 23 3 F 1S -0.00031 -0.00117 0.00117 0.00117 -0.11540 24 2S 0.00109 0.00188 -0.00188 -0.00188 0.24283 25 2PX 0.00056 0.00150 -0.00150 -0.00085 0.02175 26 2PY 0.00056 0.00150 -0.00085 -0.00150 0.02175 27 2PZ -0.00056 -0.00085 0.00150 0.00150 -0.02175 28 3S -0.00201 0.00033 -0.00033 -0.00033 0.27040 29 3PX -0.00094 0.00017 -0.00017 -0.00121 0.01581 30 3PY -0.00094 0.00017 -0.00121 -0.00017 0.01581 31 3PZ 0.00094 -0.00121 0.00017 0.00017 -0.01581 32 4 F 1S -0.00031 0.00117 -0.00117 0.00117 -0.11540 33 2S 0.00109 -0.00188 0.00188 -0.00188 0.24283 34 2PX 0.00056 -0.00150 0.00150 -0.00085 0.02175 35 2PY -0.00056 0.00150 -0.00085 0.00150 -0.02175 36 2PZ 0.00056 -0.00085 0.00150 -0.00150 0.02175 37 3S -0.00201 -0.00033 0.00033 -0.00033 0.27040 38 3PX -0.00094 -0.00017 0.00017 -0.00121 0.01581 39 3PY 0.00094 0.00017 -0.00121 0.00017 -0.01581 40 3PZ -0.00094 -0.00121 0.00017 -0.00017 0.01581 41 5 F 1S -0.00031 0.00117 0.00117 -0.00117 -0.11540 42 2S 0.00109 -0.00188 -0.00188 0.00188 0.24283 43 2PX -0.00056 0.00150 0.00150 -0.00085 -0.02175 44 2PY 0.00056 -0.00150 -0.00085 0.00150 0.02175 45 2PZ 0.00056 -0.00085 -0.00150 0.00150 0.02175 46 3S -0.00201 -0.00033 -0.00033 0.00033 0.27040 47 3PX 0.00094 0.00017 0.00017 -0.00121 -0.01581 48 3PY -0.00094 -0.00017 -0.00121 0.00017 0.01581 49 3PZ -0.00094 -0.00121 -0.00017 0.00017 0.01581 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O EIGENVALUES -- -0.91779 -0.91779 -0.91779 -0.27536 -0.22267 1 1 Al 1S 0.00000 0.00000 0.00000 0.04024 0.00000 2 2S 0.00000 0.00000 0.00000 -0.18012 0.00000 3 2PX -0.05891 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.05891 0.00000 0.00000 5 2PZ 0.00000 -0.05891 0.00000 0.00000 -0.12495 6 3S 0.00000 0.00000 0.00000 0.47231 0.00000 7 3PX 0.03370 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.03370 0.00000 0.00000 9 3PZ 0.00000 0.03370 0.00000 0.00000 0.26798 10 4S 0.00000 0.00000 0.00000 -0.10444 0.00000 11 4PX 0.00344 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00344 0.00000 0.00000 13 4PZ 0.00000 0.00344 0.00000 0.00000 -0.02215 14 2 F 1S -0.11849 -0.11849 -0.11849 0.03033 0.01761 15 2S 0.24836 0.24836 0.24836 -0.06925 -0.03577 16 2PX -0.01769 -0.01988 -0.01988 -0.15618 -0.21261 17 2PY -0.01988 -0.01988 -0.01769 -0.15618 -0.21261 18 2PZ -0.01988 -0.01769 -0.01988 -0.15618 -0.01070 19 3S 0.28548 0.28548 0.28548 -0.10720 -0.07968 20 3PX -0.01834 -0.01703 -0.01703 -0.10133 -0.14522 21 3PY -0.01703 -0.01703 -0.01834 -0.10133 -0.14522 22 3PZ -0.01703 -0.01834 -0.01703 -0.10133 -0.00398 23 3 F 1S 0.11849 -0.11849 0.11849 0.03033 0.01761 24 2S -0.24836 0.24836 -0.24836 -0.06925 -0.03577 25 2PX -0.01769 0.01988 -0.01988 0.15618 0.21261 26 2PY -0.01988 0.01988 -0.01769 0.15618 0.21261 27 2PZ 0.01988 -0.01769 0.01988 -0.15618 -0.01070 28 3S -0.28548 0.28548 -0.28548 -0.10720 -0.07968 29 3PX -0.01834 0.01703 -0.01703 0.10133 0.14522 30 3PY -0.01703 0.01703 -0.01834 0.10133 0.14522 31 3PZ 0.01703 -0.01834 0.01703 -0.10133 -0.00398 32 4 F 1S 0.11849 0.11849 -0.11849 0.03033 -0.01761 33 2S -0.24836 -0.24836 0.24836 -0.06925 0.03577 34 2PX -0.01769 -0.01988 0.01988 0.15618 -0.21261 35 2PY 0.01988 0.01988 -0.01769 -0.15618 0.21261 36 2PZ -0.01988 -0.01769 0.01988 0.15618 -0.01070 37 3S -0.28548 -0.28548 0.28548 -0.10720 0.07968 38 3PX -0.01834 -0.01703 0.01703 0.10133 -0.14522 39 3PY 0.01703 0.01703 -0.01834 -0.10133 0.14522 40 3PZ -0.01703 -0.01834 0.01703 0.10133 -0.00398 41 5 F 1S -0.11849 0.11849 0.11849 0.03033 -0.01761 42 2S 0.24836 -0.24836 -0.24836 -0.06925 0.03577 43 2PX -0.01769 0.01988 0.01988 -0.15618 0.21261 44 2PY 0.01988 -0.01988 -0.01769 0.15618 -0.21261 45 2PZ 0.01988 -0.01769 -0.01988 0.15618 -0.01070 46 3S 0.28548 -0.28548 -0.28548 -0.10720 0.07968 47 3PX -0.01834 0.01703 0.01703 -0.10133 0.14522 48 3PY 0.01703 -0.01703 -0.01834 0.10133 -0.14522 49 3PZ 0.01703 -0.01834 -0.01703 0.10133 -0.00398 16 17 18 19 20 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O EIGENVALUES -- -0.22267 -0.22267 -0.18215 -0.18215 -0.18215 1 1 Al 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 -0.12495 0.01158 0.00000 0.00000 4 2PY -0.12495 0.00000 0.00000 0.00000 0.01158 5 2PZ 0.00000 0.00000 0.00000 0.01158 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.26798 0.03066 0.00000 0.00000 8 3PY 0.26798 0.00000 0.00000 0.00000 0.03066 9 3PZ 0.00000 0.00000 0.00000 0.03066 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.02215 0.15301 0.00000 0.00000 12 4PY -0.02215 0.00000 0.00000 0.00000 0.15301 13 4PZ 0.00000 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-0.00008 -0.00062 46 3S -0.01503 -0.00679 -0.00679 -0.00679 0.00803 47 3PX 0.01904 0.00037 0.01587 0.01587 -0.00216 48 3PY 0.01904 0.01587 0.00037 0.01587 -0.00216 49 3PZ 0.01904 0.01587 0.01587 0.00037 -0.00216 11 12 13 14 15 11 4PX 0.04795 12 4PY 0.00000 0.04795 13 4PZ 0.00000 0.00000 0.04795 14 2 F 1S -0.00003 -0.00003 -0.00003 2.09431 15 2S 0.00108 0.00108 0.00108 -0.04612 0.50856 16 2PX 0.00263 -0.00016 -0.00016 0.00000 0.00000 17 2PY -0.00016 0.00263 -0.00016 0.00000 0.00000 18 2PZ -0.00016 -0.00016 0.00263 0.00000 0.00000 19 3S -0.00125 -0.00125 -0.00125 -0.05131 0.44635 20 3PX 0.01106 -0.00075 -0.00075 0.00000 0.00000 21 3PY -0.00075 0.01106 -0.00075 0.00000 0.00000 22 3PZ -0.00075 -0.00075 0.01106 0.00000 0.00000 23 3 F 1S -0.00003 -0.00003 -0.00003 0.00000 0.00000 24 2S 0.00108 0.00108 0.00108 0.00000 0.00000 25 2PX 0.00263 -0.00016 -0.00016 0.00000 0.00000 26 2PY -0.00016 0.00263 -0.00016 0.00000 0.00000 27 2PZ -0.00016 -0.00016 0.00263 0.00000 0.00000 28 3S -0.00125 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-0.00075 0.00000 -0.00001 49 3PZ -0.00075 -0.00075 0.01106 0.00000 -0.00001 16 17 18 19 20 16 2PX 0.79196 17 2PY 0.00000 0.79196 18 2PZ 0.00000 0.00000 0.79196 19 3S 0.00000 0.00000 0.00000 0.70327 20 3PX 0.29075 0.00000 0.00000 0.00000 0.42973 21 3PY 0.00000 0.29075 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.29075 0.00000 0.00000 23 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 25 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 26 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00006 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00002 -0.00002 0.00000 -0.00005 -0.00055 29 3PX -0.00001 -0.00006 0.00000 -0.00055 -0.00016 30 3PY -0.00006 -0.00001 0.00000 -0.00055 -0.00170 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 34 2PX 0.00000 0.00000 0.00000 -0.00002 -0.00001 35 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 37 3S -0.00002 0.00000 -0.00002 -0.00005 -0.00055 38 3PX -0.00001 0.00000 -0.00006 -0.00055 -0.00016 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ -0.00006 0.00000 -0.00001 -0.00055 -0.00170 41 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 45 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 46 3S 0.00000 -0.00002 -0.00002 -0.00005 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00008 48 3PY 0.00000 -0.00001 -0.00006 -0.00055 0.00000 49 3PZ 0.00000 -0.00006 -0.00001 -0.00055 0.00000 21 22 23 24 25 21 3PY 0.42973 22 3PZ 0.00000 0.42973 23 3 F 1S 0.00000 0.00000 2.09431 24 2S -0.00001 0.00000 -0.04612 0.50856 25 2PX -0.00006 0.00000 0.00000 0.00000 0.79196 26 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00055 0.00000 -0.05131 0.44635 0.00000 29 3PX -0.00170 0.00000 0.00000 0.00000 0.29075 30 3PY -0.00016 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 34 2PX 0.00000 -0.00006 0.00000 0.00000 0.00000 35 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 37 3S 0.00000 -0.00055 0.00000 0.00000 0.00000 38 3PX 0.00000 -0.00170 0.00000 0.00000 0.00000 39 3PY 0.00008 0.00000 0.00000 -0.00001 0.00000 40 3PZ 0.00000 -0.00016 0.00000 -0.00001 0.00000 41 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 43 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PY -0.00001 -0.00006 0.00000 0.00000 0.00000 45 2PZ -0.00006 -0.00001 0.00000 0.00000 0.00000 46 3S -0.00055 -0.00055 0.00000 0.00000 -0.00002 47 3PX 0.00000 0.00000 0.00000 -0.00001 -0.00001 48 3PY -0.00016 -0.00170 0.00000 0.00000 0.00000 49 3PZ -0.00170 -0.00016 0.00000 -0.00001 -0.00006 26 27 28 29 30 26 2PY 0.79196 27 2PZ 0.00000 0.79196 28 3S 0.00000 0.00000 0.70327 29 3PX 0.00000 0.00000 0.00000 0.42973 30 3PY 0.29075 0.00000 0.00000 0.00000 0.42973 31 3PZ 0.00000 0.29075 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 34 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PY 0.00000 0.00000 -0.00002 0.00000 -0.00001 36 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.00006 37 3S -0.00002 -0.00002 -0.00005 0.00000 -0.00055 38 3PX 0.00000 0.00000 0.00000 0.00008 0.00000 39 3PY -0.00001 -0.00006 -0.00055 0.00000 -0.00016 40 3PZ -0.00006 -0.00001 -0.00055 0.00000 -0.00170 41 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 43 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ 0.00000 0.00000 -0.00002 -0.00006 0.00000 46 3S 0.00000 -0.00002 -0.00005 -0.00055 0.00000 47 3PX 0.00000 -0.00006 -0.00055 -0.00016 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00008 49 3PZ 0.00000 -0.00001 -0.00055 -0.00170 0.00000 31 32 33 34 35 31 3PZ 0.42973 32 4 F 1S 0.00000 2.09431 33 2S -0.00001 -0.04612 0.50856 34 2PX 0.00000 0.00000 0.00000 0.79196 35 2PY -0.00006 0.00000 0.00000 0.00000 0.79196 36 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 37 3S -0.00055 -0.05131 0.44635 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.29075 0.00000 39 3PY -0.00170 0.00000 0.00000 0.00000 0.29075 40 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 41 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S -0.00001 0.00000 0.00000 0.00000 0.00000 43 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 44 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 46 3S -0.00055 0.00000 0.00000 -0.00002 -0.00002 47 3PX -0.00170 0.00000 -0.00001 -0.00001 -0.00006 48 3PY 0.00000 0.00000 -0.00001 -0.00006 -0.00001 49 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PZ 0.79196 37 3S 0.00000 0.70327 38 3PX 0.00000 0.00000 0.42973 39 3PY 0.00000 0.00000 0.00000 0.42973 40 3PZ 0.29075 0.00000 0.00000 0.00000 0.42973 41 5 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 43 2PX 0.00000 -0.00002 -0.00001 -0.00006 0.00000 44 2PY 0.00000 -0.00002 -0.00006 -0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00005 -0.00055 -0.00055 0.00000 47 3PX 0.00000 -0.00055 -0.00016 -0.00170 0.00000 48 3PY 0.00000 -0.00055 -0.00170 -0.00016 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00008 41 42 43 44 45 41 5 F 1S 2.09431 42 2S -0.04612 0.50856 43 2PX 0.00000 0.00000 0.79196 44 2PY 0.00000 0.00000 0.00000 0.79196 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.79196 46 3S -0.05131 0.44635 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.29075 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.29075 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.29075 46 47 48 49 46 3S 0.70327 47 3PX 0.00000 0.42973 48 3PY 0.00000 0.00000 0.42973 49 3PZ 0.00000 0.00000 0.00000 0.42973 Gross orbital populations: 1 1 1 Al 1S 1.99965 2 2S 1.99512 3 2PX 1.98958 4 2PY 1.98958 5 2PZ 1.98958 6 3S 0.58568 7 3PX 0.29497 8 3PY 0.29497 9 3PZ 0.29497 10 4S -0.04902 11 4PX 0.09245 12 4PY 0.09245 13 4PZ 0.09245 14 2 F 1S 1.99709 15 2S 0.91120 16 2PX 1.10257 17 2PY 1.10257 18 2PZ 1.10257 19 3S 1.06236 20 3PX 0.76868 21 3PY 0.76868 22 3PZ 0.76868 23 3 F 1S 1.99709 24 2S 0.91120 25 2PX 1.10257 26 2PY 1.10257 27 2PZ 1.10257 28 3S 1.06236 29 3PX 0.76868 30 3PY 0.76868 31 3PZ 0.76868 32 4 F 1S 1.99709 33 2S 0.91120 34 2PX 1.10257 35 2PY 1.10257 36 2PZ 1.10257 37 3S 1.06236 38 3PX 0.76868 39 3PY 0.76868 40 3PZ 0.76868 41 5 F 1S 1.99709 42 2S 0.91120 43 2PX 1.10257 44 2PY 1.10257 45 2PZ 1.10257 46 3S 1.06236 47 3PX 0.76868 48 3PY 0.76868 49 3PZ 0.76868 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 10.903622 0.189697 0.189697 0.189697 0.189697 2 F 0.189697 9.413551 -0.006284 -0.006284 -0.006284 3 F 0.189697 -0.006284 9.413551 -0.006284 -0.006284 4 F 0.189697 -0.006284 -0.006284 9.413551 -0.006284 5 F 0.189697 -0.006284 -0.006284 -0.006284 9.413551 Mulliken atomic charges: 1 1 Al 1.337588 2 F -0.584397 3 F -0.584397 4 F -0.584397 5 F -0.584397 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.337588 2 F -0.584397 3 F -0.584397 4 F -0.584397 5 F -0.584397 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 472.8738 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= -40.3110 YY= -40.3110 ZZ= -40.3110 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= -11.8589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4211 YYYY= -164.4211 ZZZZ= -164.4211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.2458 XXZZ= -62.2458 YYZZ= -62.2458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.347372918176D+02 E-N=-2.015260604245D+03 KE= 6.395704210197D+02 Symmetry A KE= 2.796177363896D+02 Symmetry B1 KE= 1.199842282100D+02 Symmetry B2 KE= 1.199842282100D+02 Symmetry B3 KE= 1.199842282100D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -55.89888 79.22009 2 (A1)--O -24.44027 37.15674 3 (T2)--O -24.44021 37.16092 4 (T2)--O -24.44021 37.16092 5 (T2)--O -24.44021 37.16092 6 (A1)--O -3.99415 10.83517 7 (T2)--O -2.54700 9.80924 8 (T2)--O -2.54700 9.80924 9 (T2)--O -2.54700 9.80924 10 (A1)--O -0.93464 3.72385 11 (T2)--O -0.91779 3.90425 12 (T2)--O -0.91779 3.90425 13 (T2)--O -0.91779 3.90425 14 (A1)--O -0.27536 2.81121 15 (T2)--O -0.22267 2.92047 16 (T2)--O -0.22267 2.92047 17 (T2)--O -0.22267 2.92047 18 (T2)--O -0.18215 2.99297 19 (T2)--O -0.18215 2.99297 20 (T2)--O -0.18215 2.99297 21 (E)--O -0.17933 3.03090 22 (E)--O -0.17933 3.03090 23 (T1)--O -0.16083 3.20427 24 (T1)--O -0.16083 3.20427 25 (T1)--O -0.16083 3.20427 26 (A1)--V 0.19340 1.25347 27 (T2)--V 0.25737 0.84584 28 (T2)--V 0.25737 0.84584 29 (T2)--V 0.25737 0.84584 30 (A1)--V 0.41928 2.70941 31 (T2)--V 0.48083 2.43143 32 (T2)--V 0.48083 2.43143 33 (T2)--V 0.48083 2.43143 34 (E)--V 1.31303 4.73869 35 (E)--V 1.31303 4.73869 36 (T1)--V 1.44223 4.76770 37 (T1)--V 1.44223 4.76770 38 (T1)--V 1.44223 4.76770 39 (T2)--V 1.46807 4.88176 40 (T2)--V 1.46807 4.88176 41 (T2)--V 1.46807 4.88176 42 (T2)--V 1.54046 4.90666 43 (T2)--V 1.54046 4.90666 44 (T2)--V 1.54046 4.90666 45 (A1)--V 1.58162 4.79744 46 (T2)--V 1.97235 5.36344 47 (T2)--V 1.97235 5.36344 48 (T2)--V 1.97235 5.36344 49 (A1)--V 2.36014 5.84531 Total kinetic energy from orbitals= 6.395704210197D+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: AlF4-NBO Storage needed: 7483 in NPA, 9789 in NBO ( 6291348 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -49.36505 2 Al 1 S Cor( 2S) 2.00000 -10.50540 3 Al 1 S Val( 3S) 0.41017 0.15784 4 Al 1 S Ryd( 4S) 0.00034 0.31666 5 Al 1 px Cor( 2p) 2.00000 -2.54107 6 Al 1 px Val( 3p) 0.23302 0.30970 7 Al 1 px Ryd( 4p) 0.01455 0.35088 8 Al 1 py Cor( 2p) 2.00000 -2.54107 9 Al 1 py Val( 3p) 0.23302 0.30970 10 Al 1 py Ryd( 4p) 0.01455 0.35088 11 Al 1 pz Cor( 2p) 2.00000 -2.54107 12 Al 1 pz Val( 3p) 0.23302 0.30970 13 Al 1 pz Ryd( 4p) 0.01455 0.35088 14 F 2 S Cor( 1S) 1.99999 -24.18558 15 F 2 S Val( 2S) 1.94379 -1.11394 16 F 2 S Ryd( 3S) 0.00116 1.90284 17 F 2 px Val( 2p) 1.92207 -0.17564 18 F 2 px Ryd( 3p) 0.00018 1.50687 19 F 2 py Val( 2p) 1.92207 -0.17564 20 F 2 py Ryd( 3p) 0.00018 1.50687 21 F 2 pz Val( 2p) 1.92207 -0.17564 22 F 2 pz Ryd( 3p) 0.00018 1.50687 23 F 3 S Cor( 1S) 1.99999 -24.18558 24 F 3 S Val( 2S) 1.94379 -1.11394 25 F 3 S Ryd( 3S) 0.00116 1.90284 26 F 3 px Val( 2p) 1.92207 -0.17564 27 F 3 px Ryd( 3p) 0.00018 1.50687 28 F 3 py Val( 2p) 1.92207 -0.17564 29 F 3 py Ryd( 3p) 0.00018 1.50687 30 F 3 pz Val( 2p) 1.92207 -0.17564 31 F 3 pz Ryd( 3p) 0.00018 1.50687 32 F 4 S Cor( 1S) 1.99999 -24.18558 33 F 4 S Val( 2S) 1.94379 -1.11394 34 F 4 S Ryd( 3S) 0.00116 1.90284 35 F 4 px Val( 2p) 1.92207 -0.17564 36 F 4 px Ryd( 3p) 0.00018 1.50687 37 F 4 py Val( 2p) 1.92207 -0.17564 38 F 4 py Ryd( 3p) 0.00018 1.50687 39 F 4 pz Val( 2p) 1.92207 -0.17564 40 F 4 pz Ryd( 3p) 0.00018 1.50687 41 F 5 S Cor( 1S) 1.99999 -24.18558 42 F 5 S Val( 2S) 1.94379 -1.11394 43 F 5 S Ryd( 3S) 0.00116 1.90284 44 F 5 px Val( 2p) 1.92207 -0.17564 45 F 5 px Ryd( 3p) 0.00018 1.50687 46 F 5 py Val( 2p) 1.92207 -0.17564 47 F 5 py Ryd( 3p) 0.00018 1.50687 48 F 5 pz Val( 2p) 1.92207 -0.17564 49 F 5 pz Ryd( 3p) 0.00018 1.50687 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.84679 9.99998 1.10923 0.04400 11.15321 F 2 -0.71170 1.99999 7.71000 0.00171 9.71170 F 3 -0.71170 1.99999 7.71000 0.00171 9.71170 F 4 -0.71170 1.99999 7.71000 0.00171 9.71170 F 5 -0.71170 1.99999 7.71000 0.00171 9.71170 ======================================================================= * Total * -1.00000 17.99994 31.94922 0.05084 50.00000 Natural Population -------------------------------------------------------- Core 17.99994 ( 99.9996% of 18) Valence 31.94922 ( 99.8413% of 32) Natural Minimal Basis 49.94916 ( 99.8983% of 50) Natural Rydberg Basis 0.05084 ( 0.1017% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.41)3p( 0.70)4p( 0.04) F 2 [core]2S( 1.94)2p( 5.77) F 3 [core]2S( 1.94)2p( 5.77) F 4 [core]2S( 1.94)2p( 5.77) F 5 [core]2S( 1.94)2p( 5.77) 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 49.54001 0.45999 9 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99994 (100.000% of 18) Valence Lewis 31.54008 ( 98.563% of 32) ================== ============================ Total Lewis 49.54001 ( 99.080% of 50) ----------------------------------------------------- Valence non-Lewis 0.37616 ( 0.752% of 50) Rydberg non-Lewis 0.08383 ( 0.168% of 50) ================== ============================ Total non-Lewis 0.45999 ( 0.920% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98366) BD ( 1)Al 1 - F 2 ( 9.26%) 0.3042*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 0.4871 -0.1129 0.0000 0.4871 -0.1129 0.0000 0.4871 -0.1129 ( 90.74%) 0.9526* F 2 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 -0.4948 -0.0001 -0.4948 -0.0001 -0.4948 -0.0001 2. (1.98366) BD ( 1)Al 1 - F 3 ( 9.26%) 0.3042*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 -0.4871 0.1129 0.0000 -0.4871 0.1129 0.0000 0.4871 -0.1129 ( 90.74%) 0.9526* F 3 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 0.4948 0.0001 0.4948 0.0001 -0.4948 -0.0001 3. (1.98366) BD ( 1)Al 1 - F 4 ( 9.26%) 0.3042*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 -0.4871 0.1129 0.0000 0.4871 -0.1129 0.0000 -0.4871 0.1129 ( 90.74%) 0.9526* F 4 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 0.4948 0.0001 -0.4948 -0.0001 0.4948 0.0001 4. (1.98366) BD ( 1)Al 1 - F 5 ( 9.26%) 0.3042*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 0.4871 -0.1129 0.0000 -0.4871 0.1129 0.0000 -0.4871 0.1129 ( 90.74%) 0.9526* F 5 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 -0.4948 -0.0001 0.4948 0.0001 0.4948 0.0001 5. (2.00000) CR ( 1)Al 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 6. (2.00000) CR ( 2)Al 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 10. (1.99999) 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 11. (1.99999) 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 12. (1.99999) 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 13. (1.99999) 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 14. (1.99269) LP ( 1) F 2 s( 73.46%)p 0.36( 26.54%) 0.0000 0.8571 0.0014 0.2974 -0.0039 0.2974 -0.0039 0.2974 -0.0039 15. (1.95434) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.7125 -0.0010 0.7016 0.0010 0.0110 0.0000 16. (1.95434) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.3987 -0.0006 -0.4177 -0.0006 0.8164 0.0012 17. (1.99269) LP ( 1) F 3 s( 73.46%)p 0.36( 26.54%) 0.0000 0.8571 0.0014 -0.2974 0.0039 -0.2974 0.0039 0.2974 -0.0039 18. (1.95434) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.7125 -0.0010 0.7016 0.0010 -0.0110 0.0000 19. (1.95434) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.3987 0.0006 0.4177 0.0006 0.8164 0.0012 20. (1.99269) LP ( 1) F 4 s( 73.46%)p 0.36( 26.54%) 0.0000 0.8571 0.0014 -0.2974 0.0039 0.2974 -0.0039 -0.2974 0.0039 21. (1.95434) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7125 0.0010 0.7016 0.0010 -0.0110 0.0000 22. (1.95434) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.3987 -0.0006 0.4177 0.0006 0.8164 0.0012 23. (1.99269) LP ( 1) F 5 s( 73.46%)p 0.36( 26.54%) 0.0000 0.8571 0.0014 0.2974 -0.0039 -0.2974 0.0039 -0.2974 0.0039 24. (1.95434) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.7125 0.0010 0.7016 0.0010 0.0110 0.0000 25. (1.95434) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.3987 0.0006 -0.4177 -0.0006 0.8164 0.0012 26. (0.02570) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2259 0.9742 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.02570) RY*( 2)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2259 0.9742 0.0000 0.0000 0.0000 28. (0.02570) RY*( 3)Al 1 s( 0.00%)p 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 0.2259 0.9742 29. (0.00035) RY*( 4)Al 1 s(100.00%) 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00134) RY*( 1) F 2 s( 85.45%)p 0.17( 14.55%) 0.0000 0.0016 0.9244 -0.0002 0.2203 -0.0002 0.2203 -0.0002 0.2203 31. (0.00012) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 -0.4418 -0.0012 0.8155 0.0005 -0.3737 32. (0.00012) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 -0.6866 0.0001 -0.0393 -0.0010 0.7259 33. (0.00001) RY*( 4) F 2 s( 14.56%)p 5.87( 85.44%) 34. (0.00134) RY*( 1) F 3 s( 85.45%)p 0.17( 14.55%) 0.0000 0.0016 0.9244 0.0002 -0.2203 0.0002 -0.2203 -0.0002 0.2203 35. (0.00012) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 -0.4418 -0.0012 0.8155 -0.0005 0.3737 36. (0.00012) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0010 0.6866 -0.0001 0.0393 -0.0010 0.7259 37. (0.00001) RY*( 4) F 3 s( 14.56%)p 5.87( 85.44%) 38. (0.00134) RY*( 1) F 4 s( 85.45%)p 0.17( 14.55%) 0.0000 0.0016 0.9244 0.0002 -0.2203 -0.0002 0.2203 0.0002 -0.2203 39. (0.00012) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0006 0.4418 -0.0012 0.8155 -0.0005 0.3737 40. (0.00012) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0010 -0.6866 -0.0001 0.0393 -0.0010 0.7259 41. (0.00001) RY*( 4) F 4 s( 14.56%)p 5.87( 85.44%) 42. (0.00134) RY*( 1) F 5 s( 85.45%)p 0.17( 14.55%) 0.0000 0.0016 0.9244 -0.0002 0.2203 0.0002 -0.2203 0.0002 -0.2203 43. (0.00012) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0006 0.4418 -0.0012 0.8155 0.0005 -0.3737 44. (0.00012) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0010 0.6866 0.0001 -0.0393 -0.0010 0.7259 45. (0.00001) RY*( 4) F 5 s( 14.56%)p 5.87( 85.44%) 46. (0.09404) BD*( 1)Al 1 - F 2 ( 90.74%) 0.9526*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 0.4871 -0.1129 0.0000 0.4871 -0.1129 0.0000 0.4871 -0.1129 ( 9.26%) -0.3042* F 2 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 -0.4948 -0.0001 -0.4948 -0.0001 -0.4948 -0.0001 47. (0.09404) BD*( 1)Al 1 - F 3 ( 90.74%) 0.9526*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 -0.4871 0.1129 0.0000 -0.4871 0.1129 0.0000 0.4871 -0.1129 ( 9.26%) -0.3042* F 3 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 0.4948 0.0001 0.4948 0.0001 -0.4948 -0.0001 48. (0.09404) BD*( 1)Al 1 - F 4 ( 90.74%) 0.9526*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 -0.4871 0.1129 0.0000 0.4871 -0.1129 0.0000 -0.4871 0.1129 ( 9.26%) -0.3042* F 4 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 0.4948 0.0001 -0.4948 -0.0001 0.4948 0.0001 49. (0.09404) BD*( 1)Al 1 - F 5 ( 90.74%) 0.9526*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0018 0.0000 0.4871 -0.1129 0.0000 -0.4871 0.1129 0.0000 -0.4871 0.1129 ( 9.26%) -0.3042* F 5 s( 26.54%)p 2.77( 73.46%) 0.0000 0.5152 -0.0011 -0.4948 -0.0001 0.4948 0.0001 0.4948 0.0001 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 ======================================================================================== 14. LP ( 1) F 2 -- -- 54.7 45.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 89.4 135.4 -- -- -- -- 16. LP ( 3) F 2 -- -- 35.3 226.3 -- -- -- -- 17. LP ( 1) F 3 -- -- 54.7 225.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.6 135.4 -- -- -- -- 19. LP ( 3) F 3 -- -- 35.3 46.3 -- -- -- -- 20. LP ( 1) F 4 -- -- 125.3 135.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.6 44.6 -- -- -- -- 22. LP ( 3) F 4 -- -- 35.3 133.7 -- -- -- -- 23. LP ( 1) F 5 -- -- 125.3 315.0 -- -- -- -- 24. LP ( 2) F 5 -- -- 89.4 44.6 -- -- -- -- 25. LP ( 3) F 5 -- -- 35.3 313.7 -- -- -- -- 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)Al 1 - F 2 / 47. BD*( 1)Al 1 - F 3 1.73 0.98 0.037 1. BD ( 1)Al 1 - F 2 / 48. BD*( 1)Al 1 - F 4 1.73 0.98 0.037 1. BD ( 1)Al 1 - F 2 / 49. BD*( 1)Al 1 - F 5 1.73 0.98 0.037 2. BD ( 1)Al 1 - F 3 / 46. BD*( 1)Al 1 - F 2 1.73 0.98 0.037 2. BD ( 1)Al 1 - F 3 / 48. BD*( 1)Al 1 - F 4 1.73 0.98 0.037 2. BD ( 1)Al 1 - F 3 / 49. BD*( 1)Al 1 - F 5 1.73 0.98 0.037 3. BD ( 1)Al 1 - F 4 / 46. BD*( 1)Al 1 - F 2 1.73 0.98 0.037 3. BD ( 1)Al 1 - F 4 / 47. BD*( 1)Al 1 - F 3 1.73 0.98 0.037 3. BD ( 1)Al 1 - F 4 / 49. BD*( 1)Al 1 - F 5 1.73 0.98 0.037 4. BD ( 1)Al 1 - F 5 / 46. BD*( 1)Al 1 - F 2 1.73 0.98 0.037 4. BD ( 1)Al 1 - F 5 / 47. BD*( 1)Al 1 - F 3 1.73 0.98 0.037 4. BD ( 1)Al 1 - F 5 / 48. BD*( 1)Al 1 - F 4 1.73 0.98 0.037 14. LP ( 1) F 2 / 26. RY*( 1)Al 1 0.59 1.13 0.023 14. LP ( 1) F 2 / 27. RY*( 2)Al 1 0.59 1.13 0.023 14. LP ( 1) F 2 / 28. RY*( 3)Al 1 0.59 1.13 0.023 15. LP ( 2) F 2 / 48. BD*( 1)Al 1 - F 4 6.30 0.57 0.054 15. LP ( 2) F 2 / 49. BD*( 1)Al 1 - F 5 6.50 0.57 0.055 16. LP ( 3) F 2 / 28. RY*( 3)Al 1 0.57 0.47 0.015 16. LP ( 3) F 2 / 47. BD*( 1)Al 1 - F 3 8.54 0.57 0.063 16. LP ( 3) F 2 / 48. BD*( 1)Al 1 - F 4 2.23 0.57 0.032 16. LP ( 3) F 2 / 49. BD*( 1)Al 1 - F 5 2.04 0.57 0.031 17. LP ( 1) F 3 / 26. RY*( 1)Al 1 0.59 1.13 0.023 17. LP ( 1) F 3 / 27. RY*( 2)Al 1 0.59 1.13 0.023 17. LP ( 1) F 3 / 28. RY*( 3)Al 1 0.59 1.13 0.023 18. LP ( 2) F 3 / 48. BD*( 1)Al 1 - F 4 6.50 0.57 0.055 18. LP ( 2) F 3 / 49. BD*( 1)Al 1 - F 5 6.30 0.57 0.054 19. LP ( 3) F 3 / 28. RY*( 3)Al 1 0.57 0.47 0.015 19. LP ( 3) F 3 / 46. BD*( 1)Al 1 - F 2 8.54 0.57 0.063 19. LP ( 3) F 3 / 48. BD*( 1)Al 1 - F 4 2.04 0.57 0.031 19. LP ( 3) F 3 / 49. BD*( 1)Al 1 - F 5 2.23 0.57 0.032 20. LP ( 1) F 4 / 26. RY*( 1)Al 1 0.59 1.13 0.023 20. LP ( 1) F 4 / 27. RY*( 2)Al 1 0.59 1.13 0.023 20. LP ( 1) F 4 / 28. RY*( 3)Al 1 0.59 1.13 0.023 21. LP ( 2) F 4 / 46. BD*( 1)Al 1 - F 2 6.30 0.57 0.054 21. LP ( 2) F 4 / 47. BD*( 1)Al 1 - F 3 6.50 0.57 0.055 22. LP ( 3) F 4 / 28. RY*( 3)Al 1 0.57 0.47 0.015 22. LP ( 3) F 4 / 46. BD*( 1)Al 1 - F 2 2.23 0.57 0.032 22. LP ( 3) F 4 / 47. BD*( 1)Al 1 - F 3 2.04 0.57 0.031 22. LP ( 3) F 4 / 49. BD*( 1)Al 1 - F 5 8.54 0.57 0.063 23. LP ( 1) F 5 / 26. RY*( 1)Al 1 0.59 1.13 0.023 23. LP ( 1) F 5 / 27. RY*( 2)Al 1 0.59 1.13 0.023 23. LP ( 1) F 5 / 28. RY*( 3)Al 1 0.59 1.13 0.023 24. LP ( 2) F 5 / 46. BD*( 1)Al 1 - F 2 6.50 0.57 0.055 24. LP ( 2) F 5 / 47. BD*( 1)Al 1 - F 3 6.30 0.57 0.054 25. LP ( 3) F 5 / 28. RY*( 3)Al 1 0.57 0.47 0.015 25. LP ( 3) F 5 / 46. BD*( 1)Al 1 - F 2 2.04 0.57 0.031 25. LP ( 3) F 5 / 47. BD*( 1)Al 1 - F 3 2.23 0.57 0.032 25. LP ( 3) F 5 / 48. BD*( 1)Al 1 - F 4 8.54 0.57 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Al) 1. BD ( 1)Al 1 - F 2 1.98366 -0.57733 47(g),48(g),49(g) 2. BD ( 1)Al 1 - F 3 1.98366 -0.57733 46(g),48(g),49(g) 3. BD ( 1)Al 1 - F 4 1.98366 -0.57733 46(g),47(g),49(g) 4. BD ( 1)Al 1 - F 5 1.98366 -0.57733 46(g),47(g),48(g) 5. CR ( 1)Al 1 2.00000 -49.36505 6. CR ( 2)Al 1 2.00000 -10.50540 7. CR ( 3)Al 1 2.00000 -2.54107 8. CR ( 4)Al 1 2.00000 -2.54107 9. CR ( 5)Al 1 2.00000 -2.54107 10. CR ( 1) F 2 1.99999 -24.18575 11. CR ( 1) F 3 1.99999 -24.18575 12. CR ( 1) F 4 1.99999 -24.18575 13. CR ( 1) F 5 1.99999 -24.18575 14. LP ( 1) F 2 1.99269 -0.82727 26(v),27(v),28(v) 15. LP ( 2) F 2 1.95434 -0.16579 49(v),48(v) 16. LP ( 3) F 2 1.95434 -0.16579 47(v),48(v),49(v),28(v) 17. LP ( 1) F 3 1.99269 -0.82727 26(v),27(v),28(v) 18. LP ( 2) F 3 1.95434 -0.16579 48(v),49(v) 19. LP ( 3) F 3 1.95434 -0.16579 46(v),49(v),48(v),28(v) 20. LP ( 1) F 4 1.99269 -0.82727 26(v),27(v),28(v) 21. LP ( 2) F 4 1.95434 -0.16579 47(v),46(v) 22. LP ( 3) F 4 1.95434 -0.16579 49(v),46(v),47(v),28(v) 23. LP ( 1) F 5 1.99269 -0.82727 26(v),27(v),28(v) 24. LP ( 2) F 5 1.95434 -0.16579 46(v),47(v) 25. LP ( 3) F 5 1.95434 -0.16579 48(v),47(v),46(v),28(v) 26. RY*( 1)Al 1 0.02570 0.30362 27. RY*( 2)Al 1 0.02570 0.30362 28. RY*( 3)Al 1 0.02570 0.30362 29. RY*( 4)Al 1 0.00035 0.31745 30. RY*( 1) F 2 0.00134 1.96265 31. RY*( 2) F 2 0.00012 1.45901 32. RY*( 3) F 2 0.00012 1.45901 33. RY*( 4) F 2 0.00001 1.54292 34. RY*( 1) F 3 0.00134 1.96265 35. RY*( 2) F 3 0.00012 1.45901 36. RY*( 3) F 3 0.00012 1.45901 37. RY*( 4) F 3 0.00001 1.54292 38. RY*( 1) F 4 0.00134 1.96265 39. RY*( 2) F 4 0.00012 1.45901 40. RY*( 3) F 4 0.00012 1.45901 41. RY*( 4) F 4 0.00001 1.54292 42. RY*( 1) F 5 0.00134 1.96265 43. RY*( 2) F 5 0.00012 1.45901 44. RY*( 3) F 5 0.00012 1.45901 45. RY*( 4) F 5 0.00001 1.54292 46. BD*( 1)Al 1 - F 2 0.09404 0.40232 47. BD*( 1)Al 1 - F 3 0.09404 0.40232 48. BD*( 1)Al 1 - F 4 0.09404 0.40232 49. BD*( 1)Al 1 - F 5 0.09404 0.40232 ------------------------------- Total Lewis 49.54001 ( 99.0800%) Valence non-Lewis 0.37616 ( 0.7523%) Rydberg non-Lewis 0.08383 ( 0.1677%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 1|1|UNPC-UNK|SP|RB3LYP|6-31G|Al1F4(1-)|PCUSER|14-Mar-2011|0||# b3lyp/6 -31g pop=(nbo,full) geom=connectivity||AlF4-NBO||-1,1|Al,0,0.,0.,0.|F, 0,0.996478,0.996478,0.996478|F,0,-0.996478,-0.996478,0.996478|F,0,-0.9 96478,0.996478,-0.996478|F,0,0.996478,-0.996478,-0.996478||Version=IA3 2W-G03RevE.01|State=1-A1|HF=-642.0817135|RMSD=1.536e-006|Thermal=0.|Di pole=0.,0.,0.|PG=TD [O(Al1),4C3(F1)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch 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 17:05:12 2011.