Entering Link 1 = C:\G09W\l1.exe PID= 3880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\AlF4-freq.chk --------------------------------------------------- # freq b3lyp/6-31g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- AlF4-freq --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al -0.62284 -0.95156 0. F -0.01283 -0.08889 1.49419 F -2.45284 -0.95153 0. F -0.01283 -0.08889 -1.49419 F -0.01286 -2.67691 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.622837 -0.951557 0.000000 2 9 0 -0.012827 -0.088895 1.494189 3 9 0 -2.452837 -0.951535 0.000000 4 9 0 -0.012827 -0.088895 -1.494189 5 9 0 -0.012858 -2.676905 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 F 1.830000 0.000000 3 F 1.830000 2.988377 0.000000 4 F 1.830000 2.988378 2.988377 0.000000 5 F 1.830000 2.988377 2.988378 2.988377 0.000000 Stoichiometry AlF4(1-) Framework group TD[O(Al),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 13 0 0.000000 0.000000 0.000000 2 9 0 -1.056551 1.056551 1.056551 3 9 0 1.056551 -1.056551 1.056551 4 9 0 -1.056551 -1.056551 -1.056551 5 9 0 1.056551 1.056551 -1.056551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9787164 2.9787164 2.9787164 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 221.3906776237 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 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= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. 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. Keep R1 ints in memory in canonical form, NReq=1683372. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -642.065071820 A.U. after 10 cycles Convg = 0.4350D-08 -V/T = 2.0048 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 49 NOA= 25 NOB= 25 NVA= 24 NVB= 24 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1552317. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 6.67D-15 1.11D-08 XBig12= 1.29D+01 2.39D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.67D-15 1.11D-08 XBig12= 2.41D+00 5.78D-01. 9 vectors produced by pass 2 Test12= 6.67D-15 1.11D-08 XBig12= 1.30D-02 3.18D-02. 9 vectors produced by pass 3 Test12= 6.67D-15 1.11D-08 XBig12= 2.42D-05 1.46D-03. 9 vectors produced by pass 4 Test12= 6.67D-15 1.11D-08 XBig12= 4.31D-08 6.34D-05. 7 vectors produced by pass 5 Test12= 6.67D-15 1.11D-08 XBig12= 3.81D-11 2.04D-06. 4 vectors produced by pass 6 Test12= 6.67D-15 1.11D-08 XBig12= 2.90D-14 5.59D-08. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 18.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -55.93818 -24.44309 -24.44304 -24.44304 -24.44304 Alpha occ. eigenvalues -- -4.02222 -2.57540 -2.57540 -2.57540 -0.92038 Alpha occ. eigenvalues -- -0.90881 -0.90881 -0.90881 -0.27107 -0.21487 Alpha occ. eigenvalues -- -0.21487 -0.21487 -0.17637 -0.17637 -0.17637 Alpha occ. eigenvalues -- -0.17148 -0.17148 -0.15922 -0.15922 -0.15922 Alpha virt. eigenvalues -- 0.16729 0.24525 0.24525 0.24525 0.36533 Alpha virt. eigenvalues -- 0.44051 0.44051 0.44051 1.33070 1.33070 Alpha virt. eigenvalues -- 1.41918 1.41918 1.41918 1.44473 1.44473 Alpha virt. eigenvalues -- 1.44473 1.52556 1.52556 1.52556 1.57459 Alpha virt. eigenvalues -- 1.92130 1.92130 1.92130 2.21252 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -55.93818 -24.44309 -24.44304 -24.44304 -24.44304 1 1 Al 1S 0.99720 0.00006 0.00000 0.00000 0.00000 2 2S 0.01101 -0.00028 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00010 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.00010 5 2PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 6 3S -0.00463 0.00199 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00154 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00154 9 3PZ 0.00000 0.00000 0.00154 0.00000 0.00000 10 4S 0.00146 0.00215 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00102 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00102 13 4PZ 0.00000 0.00000 0.00102 0.00000 0.00000 14 2 F 1S -0.00001 0.49746 0.49745 0.49745 0.49745 15 2S -0.00032 0.01324 0.01287 0.01287 0.01287 16 2PX -0.00007 0.00033 0.00031 0.00016 0.00031 17 2PY 0.00007 -0.00033 -0.00031 -0.00031 -0.00016 18 2PZ 0.00007 -0.00033 -0.00016 -0.00031 -0.00031 19 3S 0.00076 -0.00507 -0.00434 -0.00434 -0.00434 20 3PX 0.00041 -0.00058 -0.00049 0.00002 -0.00049 21 3PY -0.00041 0.00058 0.00049 0.00049 -0.00002 22 3PZ -0.00041 0.00058 -0.00002 0.00049 0.00049 23 3 F 1S -0.00001 0.49746 0.49745 -0.49745 -0.49745 24 2S -0.00032 0.01324 0.01287 -0.01287 -0.01287 25 2PX 0.00007 -0.00033 -0.00031 0.00016 0.00031 26 2PY -0.00007 0.00033 0.00031 -0.00031 -0.00016 27 2PZ 0.00007 -0.00033 -0.00016 0.00031 0.00031 28 3S 0.00076 -0.00507 -0.00434 0.00434 0.00434 29 3PX -0.00041 0.00058 0.00049 0.00002 -0.00049 30 3PY 0.00041 -0.00058 -0.00049 0.00049 -0.00002 31 3PZ -0.00041 0.00058 -0.00002 -0.00049 -0.00049 32 4 F 1S -0.00001 0.49746 -0.49745 0.49745 -0.49745 33 2S -0.00032 0.01324 -0.01287 0.01287 -0.01287 34 2PX -0.00007 0.00033 -0.00031 0.00016 -0.00031 35 2PY -0.00007 0.00033 -0.00031 0.00031 -0.00016 36 2PZ -0.00007 0.00033 -0.00016 0.00031 -0.00031 37 3S 0.00076 -0.00507 0.00434 -0.00434 0.00434 38 3PX 0.00041 -0.00058 0.00049 0.00002 0.00049 39 3PY 0.00041 -0.00058 0.00049 -0.00049 -0.00002 40 3PZ 0.00041 -0.00058 -0.00002 -0.00049 0.00049 41 5 F 1S -0.00001 0.49746 -0.49745 -0.49745 0.49745 42 2S -0.00032 0.01324 -0.01287 -0.01287 0.01287 43 2PX 0.00007 -0.00033 0.00031 0.00016 -0.00031 44 2PY 0.00007 -0.00033 0.00031 0.00031 -0.00016 45 2PZ -0.00007 0.00033 -0.00016 -0.00031 0.00031 46 3S 0.00076 -0.00507 0.00434 0.00434 -0.00434 47 3PX -0.00041 0.00058 -0.00049 0.00002 0.00049 48 3PY -0.00041 0.00058 -0.00049 -0.00049 -0.00002 49 3PZ 0.00041 -0.00058 -0.00002 0.00049 -0.00049 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (A1)--O Eigenvalues -- -4.02222 -2.57540 -2.57540 -2.57540 -0.92038 1 1 Al 1S -0.26243 0.00000 0.00000 0.00000 0.01384 2 2S 1.02671 0.00000 0.00000 0.00000 -0.06616 3 2PX 0.00000 0.00000 0.99288 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99288 0.00000 5 2PZ 0.00000 0.99288 0.00000 0.00000 0.00000 6 3S 0.02650 0.00000 0.00000 0.00000 0.08553 7 3PX 0.00000 0.00000 0.02851 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02851 0.00000 9 3PZ 0.00000 0.02851 0.00000 0.00000 0.00000 10 4S -0.00823 0.00000 0.00000 0.00000 0.00800 11 4PX 0.00000 0.00000 -0.00735 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00735 0.00000 13 4PZ 0.00000 -0.00735 0.00000 0.00000 0.00000 14 2 F 1S -0.00017 -0.00071 0.00071 -0.00071 -0.11625 15 2S 0.00077 0.00105 -0.00105 0.00105 0.24574 16 2PX 0.00039 0.00090 -0.00049 0.00090 0.01850 17 2PY -0.00039 -0.00090 0.00090 -0.00049 -0.01850 18 2PZ -0.00039 -0.00049 0.00090 -0.00090 -0.01850 19 3S -0.00163 -0.00008 0.00008 -0.00008 0.27291 20 3PX -0.00096 -0.00011 -0.00077 -0.00011 0.01330 21 3PY 0.00096 0.00011 -0.00011 -0.00077 -0.01330 22 3PZ 0.00096 -0.00077 -0.00011 0.00011 -0.01330 23 3 F 1S -0.00017 -0.00071 -0.00071 0.00071 -0.11625 24 2S 0.00077 0.00105 0.00105 -0.00105 0.24574 25 2PX -0.00039 -0.00090 -0.00049 0.00090 -0.01850 26 2PY 0.00039 0.00090 0.00090 -0.00049 0.01850 27 2PZ -0.00039 -0.00049 -0.00090 0.00090 -0.01850 28 3S -0.00163 -0.00008 -0.00008 0.00008 0.27291 29 3PX 0.00096 0.00011 -0.00077 -0.00011 -0.01330 30 3PY -0.00096 -0.00011 -0.00011 -0.00077 0.01330 31 3PZ 0.00096 -0.00077 0.00011 -0.00011 -0.01330 32 4 F 1S -0.00017 0.00071 0.00071 0.00071 -0.11625 33 2S 0.00077 -0.00105 -0.00105 -0.00105 0.24574 34 2PX 0.00039 -0.00090 -0.00049 -0.00090 0.01850 35 2PY 0.00039 -0.00090 -0.00090 -0.00049 0.01850 36 2PZ 0.00039 -0.00049 -0.00090 -0.00090 0.01850 37 3S -0.00163 0.00008 0.00008 0.00008 0.27291 38 3PX -0.00096 0.00011 -0.00077 0.00011 0.01330 39 3PY -0.00096 0.00011 0.00011 -0.00077 0.01330 40 3PZ -0.00096 -0.00077 0.00011 0.00011 0.01330 41 5 F 1S -0.00017 0.00071 -0.00071 -0.00071 -0.11625 42 2S 0.00077 -0.00105 0.00105 0.00105 0.24574 43 2PX -0.00039 0.00090 -0.00049 -0.00090 -0.01850 44 2PY -0.00039 0.00090 -0.00090 -0.00049 -0.01850 45 2PZ 0.00039 -0.00049 0.00090 0.00090 0.01850 46 3S -0.00163 0.00008 -0.00008 -0.00008 0.27291 47 3PX 0.00096 -0.00011 -0.00077 0.00011 -0.01330 48 3PY 0.00096 -0.00011 0.00011 -0.00077 -0.01330 49 3PZ -0.00096 -0.00077 -0.00011 -0.00011 0.01330 11 12 13 14 15 (T2)--O (T2)--O (T2)--O (A1)--O (T2)--O Eigenvalues -- -0.90881 -0.90881 -0.90881 -0.27107 -0.21487 1 1 Al 1S 0.00000 0.00000 0.00000 0.04024 0.00000 2 2S 0.00000 0.00000 0.00000 -0.17678 0.00000 3 2PX 0.04450 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.04450 0.00000 0.00000 -0.11478 5 2PZ 0.00000 0.00000 -0.04450 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.49495 0.00000 7 3PX -0.03438 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03438 0.00000 0.00000 0.26695 9 3PZ 0.00000 0.00000 0.03438 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 -0.07166 0.00000 11 4PX -0.00438 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00438 0.00000 0.00000 -0.01773 13 4PZ 0.00000 0.00000 0.00438 0.00000 0.00000 14 2 F 1S -0.11863 -0.11863 -0.11863 0.02840 0.01647 15 2S 0.24956 0.24956 0.24956 -0.06498 -0.03467 16 2PX 0.01542 0.01705 0.01705 0.15177 0.21117 17 2PY -0.01705 -0.01542 -0.01705 -0.15177 -0.03267 18 2PZ -0.01705 -0.01705 -0.01542 -0.15177 -0.21117 19 3S 0.28510 0.28510 0.28510 -0.09997 -0.06980 20 3PX 0.01594 0.01425 0.01425 0.10023 0.14682 21 3PY -0.01425 -0.01594 -0.01425 -0.10023 -0.02061 22 3PZ -0.01425 -0.01425 -0.01594 -0.10023 -0.14682 23 3 F 1S 0.11863 0.11863 -0.11863 0.02840 -0.01647 24 2S -0.24956 -0.24956 0.24956 -0.06498 0.03467 25 2PX 0.01542 0.01705 -0.01705 -0.15177 0.21117 26 2PY -0.01705 -0.01542 0.01705 0.15177 -0.03267 27 2PZ 0.01705 0.01705 -0.01542 -0.15177 0.21117 28 3S -0.28510 -0.28510 0.28510 -0.09997 0.06980 29 3PX 0.01594 0.01425 -0.01425 -0.10023 0.14682 30 3PY -0.01425 -0.01594 0.01425 0.10023 -0.02061 31 3PZ 0.01425 0.01425 -0.01594 -0.10023 0.14682 32 4 F 1S -0.11863 0.11863 0.11863 0.02840 -0.01647 33 2S 0.24956 -0.24956 -0.24956 -0.06498 0.03467 34 2PX 0.01542 -0.01705 -0.01705 0.15177 -0.21117 35 2PY 0.01705 -0.01542 -0.01705 0.15177 -0.03267 36 2PZ 0.01705 -0.01705 -0.01542 0.15177 -0.21117 37 3S 0.28510 -0.28510 -0.28510 -0.09997 0.06980 38 3PX 0.01594 -0.01425 -0.01425 0.10023 -0.14682 39 3PY 0.01425 -0.01594 -0.01425 0.10023 -0.02061 40 3PZ 0.01425 -0.01425 -0.01594 0.10023 -0.14682 41 5 F 1S 0.11863 -0.11863 0.11863 0.02840 0.01647 42 2S -0.24956 0.24956 -0.24956 -0.06498 -0.03467 43 2PX 0.01542 -0.01705 0.01705 -0.15177 -0.21117 44 2PY 0.01705 -0.01542 0.01705 -0.15177 -0.03267 45 2PZ -0.01705 0.01705 -0.01542 0.15177 0.21117 46 3S -0.28510 0.28510 -0.28510 -0.09997 -0.06980 47 3PX 0.01594 -0.01425 0.01425 -0.10023 -0.14682 48 3PY 0.01425 -0.01594 0.01425 -0.10023 -0.02061 49 3PZ -0.01425 0.01425 -0.01594 0.10023 0.14682 16 17 18 19 20 (T2)--O (T2)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -0.21487 -0.21487 -0.17637 -0.17637 -0.17637 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 -0.11478 0.00429 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00429 5 2PZ -0.11478 0.00000 0.00000 0.00429 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.26695 0.01945 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.01945 9 3PZ 0.26695 0.00000 0.00000 0.01945 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.01773 0.15655 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.15655 13 4PZ -0.01773 0.00000 0.00000 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0.00000 0.00000 0.00000 0.43010 40 3PZ 0.29020 0.00000 0.00000 0.00000 0.43010 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 -0.00001 -0.00001 -0.00003 0.00000 44 2PY 0.00000 -0.00001 -0.00003 -0.00001 0.00000 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S 0.00000 -0.00002 -0.00028 -0.00028 0.00000 47 3PX 0.00000 -0.00028 -0.00013 -0.00093 0.00000 48 3PY 0.00000 -0.00028 -0.00093 -0.00013 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 41 42 43 44 45 41 5 F 1S 2.09441 42 2S -0.04653 0.51282 43 2PX 0.00000 0.00000 0.78723 44 2PY 0.00000 0.00000 0.00000 0.78723 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.78723 46 3S -0.05091 0.44669 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.29020 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.29020 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.29020 46 47 48 49 46 3S 0.69277 47 3PX 0.00000 0.43010 48 3PY 0.00000 0.00000 0.43010 49 3PZ 0.00000 0.00000 0.00000 0.43010 Gross orbital populations: 1 1 1 Al 1S 1.99965 2 2S 1.99468 3 2PX 1.98929 4 2PY 1.98929 5 2PZ 1.98929 6 3S 0.63953 7 3PX 0.29115 8 3PY 0.29115 9 3PZ 0.29115 10 4S -0.03796 11 4PX 0.09147 12 4PY 0.09147 13 4PZ 0.09147 14 2 F 1S 1.99710 15 2S 0.91525 16 2PX 1.09578 17 2PY 1.09578 18 2PZ 1.09578 19 3S 1.06096 20 3PX 0.77048 21 3PY 0.77048 22 3PZ 0.77048 23 3 F 1S 1.99710 24 2S 0.91525 25 2PX 1.09578 26 2PY 1.09578 27 2PZ 1.09578 28 3S 1.06096 29 3PX 0.77048 30 3PY 0.77048 31 3PZ 0.77048 32 4 F 1S 1.99710 33 2S 0.91525 34 2PX 1.09578 35 2PY 1.09578 36 2PZ 1.09578 37 3S 1.06096 38 3PX 0.77048 39 3PY 0.77048 40 3PZ 0.77048 41 5 F 1S 1.99710 42 2S 0.91525 43 2PX 1.09578 44 2PY 1.09578 45 2PZ 1.09578 46 3S 1.06096 47 3PX 0.77048 48 3PY 0.77048 49 3PZ 0.77048 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 10.949369 0.190567 0.190567 0.190567 0.190567 2 F 0.190567 9.391652 -0.003376 -0.003376 -0.003376 3 F 0.190567 -0.003376 9.391652 -0.003376 -0.003376 4 F 0.190567 -0.003376 -0.003376 9.391652 -0.003376 5 F 0.190567 -0.003376 -0.003376 -0.003376 9.391652 Mulliken atomic charges: 1 1 Al 1.288362 2 F -0.572090 3 F -0.572090 4 F -0.572090 5 F -0.572090 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 1.288362 2 F -0.572090 3 F -0.572090 4 F -0.572090 5 F -0.572090 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Al 1.676967 2 F -0.669242 3 F -0.669242 4 F -0.669242 5 F -0.669242 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.676967 2 F -0.669242 3 F -0.669242 4 F -0.669242 5 F -0.669242 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 523.0606 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= -41.4860 YY= -41.4860 ZZ= -41.4860 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= 13.4566 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -182.4442 YYYY= -182.4442 ZZZZ= -182.4442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.6432 XXZZ= -69.6432 YYZZ= -69.6432 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.213906776237D+02 E-N=-1.987931454737D+03 KE= 6.390246759826D+02 Symmetry A KE= 2.795202635319D+02 Symmetry B1 KE= 1.198348041502D+02 Symmetry B2 KE= 1.198348041502D+02 Symmetry B3 KE= 1.198348041502D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -55.938183 79.221366 2 (A1)--O -24.443088 37.159218 3 (T2)--O -24.443039 37.162594 4 (T2)--O -24.443039 37.162594 5 (T2)--O -24.443039 37.162594 6 (A1)--O -4.022217 10.841312 7 (T2)--O -2.575397 9.820805 8 (T2)--O -2.575397 9.820805 9 (T2)--O -2.575397 9.820805 10 (A1)--O -0.920378 3.750582 11 (T2)--O -0.908812 3.891309 12 (T2)--O -0.908812 3.891309 13 (T2)--O -0.908812 3.891309 14 (A1)--O -0.271067 2.666087 15 (T2)--O -0.214866 2.883950 16 (T2)--O -0.214866 2.883950 17 (T2)--O -0.214866 2.883950 18 (T2)--O -0.176374 2.978623 19 (T2)--O -0.176374 2.978623 20 (T2)--O -0.176374 2.978623 21 (E)--O -0.171476 3.060783 22 (E)--O -0.171476 3.060783 23 (T1)--O -0.159219 3.180120 24 (T1)--O -0.159219 3.180120 25 (T1)--O -0.159219 3.180120 26 (A1)--V 0.167285 1.686072 27 (T2)--V 0.245255 0.944353 28 (T2)--V 0.245255 0.944353 29 (T2)--V 0.245255 0.944353 30 (A1)--V 0.365330 2.113102 31 (T2)--V 0.440510 2.237374 32 (T2)--V 0.440510 2.237374 33 (T2)--V 0.440510 2.237374 34 (E)--V 1.330701 4.729676 35 (E)--V 1.330701 4.729676 36 (T1)--V 1.419177 4.746363 37 (T1)--V 1.419177 4.746363 38 (T1)--V 1.419177 4.746363 39 (T2)--V 1.444725 4.888559 40 (T2)--V 1.444725 4.888559 41 (T2)--V 1.444725 4.888559 42 (T2)--V 1.525556 4.838473 43 (T2)--V 1.525556 4.838473 44 (T2)--V 1.525556 4.838473 45 (A1)--V 1.574590 4.827305 46 (T2)--V 1.921305 5.343302 47 (T2)--V 1.921305 5.343302 48 (T2)--V 1.921305 5.343302 49 (A1)--V 2.212522 5.771364 Total kinetic energy from orbitals= 6.390246759826D+02 Exact polarizability: 18.492 0.000 18.492 0.000 0.000 18.492 Approx polarizability: 23.025 0.000 23.025 0.000 0.000 23.025 ******************************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-freq Storage needed: 7483 in NPA, 9789 in NBO ( 33554324 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 2S) 2.00000 -11.05485 2 Al 1 S Cor( 1S) 2.00000 -48.89355 3 Al 1 S Val( 3S) 0.46626 0.08724 4 Al 1 S Ryd( 4S) 0.00023 0.31491 5 Al 1 px Cor( 2p) 2.00000 -2.57209 6 Al 1 px Val( 3p) 0.21979 0.26819 7 Al 1 px Ryd( 4p) 0.01453 0.35102 8 Al 1 py Cor( 2p) 2.00000 -2.57209 9 Al 1 py Val( 3p) 0.21979 0.26819 10 Al 1 py Ryd( 4p) 0.01453 0.35102 11 Al 1 pz Cor( 2p) 2.00000 -2.57209 12 Al 1 pz Val( 3p) 0.21979 0.26819 13 Al 1 pz Ryd( 4p) 0.01453 0.35102 14 F 2 S Cor( 1S) 1.99999 -24.22090 15 F 2 S Val( 2S) 1.95725 -1.08737 16 F 2 S Ryd( 3S) 0.00105 1.85048 17 F 2 px Val( 2p) 1.91632 -0.16971 18 F 2 px Ryd( 3p) 0.00013 1.48936 19 F 2 py Val( 2p) 1.91632 -0.16971 20 F 2 py Ryd( 3p) 0.00013 1.48936 21 F 2 pz Val( 2p) 1.91632 -0.16971 22 F 2 pz Ryd( 3p) 0.00013 1.48936 23 F 3 S Cor( 1S) 1.99999 -24.22090 24 F 3 S Val( 2S) 1.95725 -1.08737 25 F 3 S Ryd( 3S) 0.00105 1.85048 26 F 3 px Val( 2p) 1.91632 -0.16971 27 F 3 px Ryd( 3p) 0.00013 1.48936 28 F 3 py Val( 2p) 1.91632 -0.16971 29 F 3 py Ryd( 3p) 0.00013 1.48936 30 F 3 pz Val( 2p) 1.91632 -0.16971 31 F 3 pz Ryd( 3p) 0.00013 1.48936 32 F 4 S Cor( 1S) 1.99999 -24.22090 33 F 4 S Val( 2S) 1.95725 -1.08737 34 F 4 S Ryd( 3S) 0.00105 1.85048 35 F 4 px Val( 2p) 1.91632 -0.16971 36 F 4 px Ryd( 3p) 0.00013 1.48936 37 F 4 py Val( 2p) 1.91632 -0.16971 38 F 4 py Ryd( 3p) 0.00013 1.48936 39 F 4 pz Val( 2p) 1.91632 -0.16971 40 F 4 pz Ryd( 3p) 0.00013 1.48936 41 F 5 S Cor( 1S) 1.99999 -24.22090 42 F 5 S Val( 2S) 1.95725 -1.08737 43 F 5 S Ryd( 3S) 0.00105 1.85048 44 F 5 px Val( 2p) 1.91632 -0.16971 45 F 5 px Ryd( 3p) 0.00013 1.48936 46 F 5 py Val( 2p) 1.91632 -0.16971 47 F 5 py Ryd( 3p) 0.00013 1.48936 48 F 5 pz Val( 2p) 1.91632 -0.16971 49 F 5 pz Ryd( 3p) 0.00013 1.48936 WARNING: Population inversion found on atom Al 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.83056 9.99999 1.12563 0.04382 11.16944 F 2 -0.70764 1.99999 7.70620 0.00145 9.70764 F 3 -0.70764 1.99999 7.70620 0.00145 9.70764 F 4 -0.70764 1.99999 7.70620 0.00145 9.70764 F 5 -0.70764 1.99999 7.70620 0.00145 9.70764 ======================================================================= * Total * -1.00000 17.99996 31.95044 0.04960 50.00000 Natural Population -------------------------------------------------------- Core 17.99996 ( 99.9998% of 18) Valence 31.95044 ( 99.8451% of 32) Natural Minimal Basis 49.95040 ( 99.9008% of 50) Natural Rydberg Basis 0.04960 ( 0.0992% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.47)3p( 0.66)4p( 0.04) F 2 [core]2S( 1.96)2p( 5.75) F 3 [core]2S( 1.96)2p( 5.75) F 4 [core]2S( 1.96)2p( 5.75) F 5 [core]2S( 1.96)2p( 5.75) 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 49.54730 0.45270 9 4 0 12 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99996 (100.000% of 18) Valence Lewis 31.54734 ( 98.585% of 32) ================== ============================ Total Lewis 49.54730 ( 99.095% of 50) ----------------------------------------------------- Valence non-Lewis 0.37109 ( 0.742% of 50) Rydberg non-Lewis 0.08161 ( 0.163% of 50) ================== ============================ Total non-Lewis 0.45270 ( 0.905% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97715) BD ( 1)Al 1 - F 2 ( 9.58%) 0.3095*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 -0.4867 0.1145 0.0000 0.4867 -0.1145 0.0000 0.4867 -0.1145 ( 90.42%) 0.9509* F 2 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 0.5215 -0.0005 -0.5215 0.0005 -0.5215 0.0005 2. (1.97715) BD ( 1)Al 1 - F 3 ( 9.58%) 0.3095*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 0.4867 -0.1145 0.0000 -0.4867 0.1145 0.0000 0.4867 -0.1145 ( 90.42%) 0.9509* F 3 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 -0.5215 0.0005 0.5215 -0.0005 -0.5215 0.0005 3. (1.97715) BD ( 1)Al 1 - F 4 ( 9.58%) 0.3095*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 -0.4867 0.1145 0.0000 -0.4867 0.1145 0.0000 -0.4867 0.1145 ( 90.42%) 0.9509* F 4 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 0.5215 -0.0005 0.5215 -0.0005 0.5215 -0.0005 4. (1.97715) BD ( 1)Al 1 - F 5 ( 9.58%) 0.3095*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 0.4867 -0.1145 0.0000 0.4867 -0.1145 0.0000 -0.4867 0.1145 ( 90.42%) 0.9509* F 5 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 -0.5215 0.0005 -0.5215 0.0005 0.5215 -0.0005 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. (1.99355) LP ( 1) F 2 s( 81.59%)p 0.23( 18.41%) 0.0000 0.9033 0.0007 -0.2477 0.0033 0.2477 -0.0033 0.2477 -0.0033 15. (1.95807) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.6719 0.0009 0.7377 0.0010 -0.0657 -0.0001 16. (1.95807) LP ( 3) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.4639 0.0006 -0.3500 -0.0005 0.8138 0.0011 17. (1.99355) LP ( 1) F 3 s( 81.59%)p 0.23( 18.41%) 0.0000 0.9033 0.0007 0.2477 -0.0033 -0.2477 0.0033 0.2477 -0.0033 18. (1.95807) LP ( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.6719 0.0009 0.7377 0.0010 0.0657 0.0001 19. (1.95807) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.4639 -0.0006 0.3500 0.0005 0.8138 0.0011 20. (1.99355) LP ( 1) F 4 s( 81.59%)p 0.23( 18.41%) 0.0000 0.9033 0.0007 -0.2477 0.0033 -0.2477 0.0033 -0.2477 0.0033 21. (1.95807) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.6719 -0.0009 0.7377 0.0010 -0.0657 -0.0001 22. (1.95807) LP ( 3) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.4639 -0.0006 -0.3500 -0.0005 0.8138 0.0011 23. (1.99355) LP ( 1) F 5 s( 81.59%)p 0.23( 18.41%) 0.0000 0.9033 0.0007 0.2477 -0.0033 0.2477 -0.0033 -0.2477 0.0033 24. (1.95807) LP ( 2) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.6719 -0.0009 0.7377 0.0010 0.0657 0.0001 25. (1.95807) LP ( 3) F 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.4639 0.0006 0.3500 0.0005 0.8138 0.0011 26. (0.02529) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2290 0.9734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (0.02529) 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 0.2290 0.9734 0.0000 0.0000 0.0000 28. (0.02529) 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 0.2290 0.9734 29. (0.00023) RY*( 4)Al 1 s(100.00%) 0.0000 0.0000 -0.0024 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00121) RY*( 1) F 2 s( 85.82%)p 0.17( 14.18%) 0.0000 0.0012 0.9264 -0.0004 -0.2174 0.0004 0.2174 0.0004 0.2174 31. (0.00007) RY*( 2) F 2 s( 0.00%)p 1.00(100.00%) 32. (0.00007) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 33. (0.00001) RY*( 4) F 2 s( 14.19%)p 6.05( 85.81%) 34. (0.00121) RY*( 1) F 3 s( 85.82%)p 0.17( 14.18%) 0.0000 0.0012 0.9264 0.0004 0.2174 -0.0004 -0.2174 0.0004 0.2174 35. (0.00007) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 36. (0.00007) RY*( 3) F 3 s( 0.00%)p 1.00(100.00%) 37. (0.00001) RY*( 4) F 3 s( 14.19%)p 6.05( 85.81%) 38. (0.00121) RY*( 1) F 4 s( 85.82%)p 0.17( 14.18%) 0.0000 0.0012 0.9264 -0.0004 -0.2174 -0.0004 -0.2174 -0.0004 -0.2174 39. (0.00007) RY*( 2) F 4 s( 0.00%)p 1.00(100.00%) 40. (0.00007) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 41. (0.00001) RY*( 4) F 4 s( 14.19%)p 6.05( 85.81%) 42. (0.00121) RY*( 1) F 5 s( 85.82%)p 0.17( 14.18%) 0.0000 0.0012 0.9264 0.0004 0.2174 0.0004 0.2174 -0.0004 -0.2174 43. (0.00007) RY*( 2) F 5 s( 0.00%)p 1.00(100.00%) 44. (0.00007) RY*( 3) F 5 s( 0.00%)p 1.00(100.00%) 45. (0.00001) RY*( 4) F 5 s( 14.19%)p 6.05( 85.81%) 46. (0.09277) BD*( 1)Al 1 - F 2 ( 90.42%) 0.9509*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 -0.4867 0.1145 0.0000 0.4867 -0.1145 0.0000 0.4867 -0.1145 ( 9.58%) -0.3095* F 2 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 0.5215 -0.0005 -0.5215 0.0005 -0.5215 0.0005 47. (0.09277) BD*( 1)Al 1 - F 3 ( 90.42%) 0.9509*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 0.4867 -0.1145 0.0000 -0.4867 0.1145 0.0000 0.4867 -0.1145 ( 9.58%) -0.3095* F 3 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 -0.5215 0.0005 0.5215 -0.0005 -0.5215 0.0005 48. (0.09277) BD*( 1)Al 1 - F 4 ( 90.42%) 0.9509*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 -0.4867 0.1145 0.0000 -0.4867 0.1145 0.0000 -0.4867 0.1145 ( 9.58%) -0.3095* F 4 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 0.5215 -0.0005 0.5215 -0.0005 0.5215 -0.0005 49. (0.09277) BD*( 1)Al 1 - F 5 ( 90.42%) 0.9509*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0012 0.0000 0.4867 -0.1145 0.0000 0.4867 -0.1145 0.0000 -0.4867 0.1145 ( 9.58%) -0.3095* F 5 s( 18.40%)p 4.43( 81.60%) 0.0000 0.4290 -0.0002 -0.5215 0.0005 -0.5215 0.0005 0.5215 -0.0005 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 ======================================================================================== 15. LP ( 2) F 2 -- -- 93.8 47.7 -- -- -- -- 16. LP ( 3) F 2 -- -- 35.5 323.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 86.2 47.7 -- -- -- -- 19. LP ( 3) F 3 -- -- 35.5 143.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 93.8 132.3 -- -- -- -- 22. LP ( 3) F 4 -- -- 35.5 217.0 -- -- -- -- 24. LP ( 2) F 5 -- -- 86.2 132.3 -- -- -- -- 25. LP ( 3) F 5 -- -- 35.5 37.0 -- -- -- -- 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)Al 1 - F 2 / 47. BD*( 1)Al 1 - F 3 2.06 0.80 0.037 1. BD ( 1)Al 1 - F 2 / 48. BD*( 1)Al 1 - F 4 2.06 0.80 0.037 1. BD ( 1)Al 1 - F 2 / 49. BD*( 1)Al 1 - F 5 2.06 0.80 0.037 2. BD ( 1)Al 1 - F 3 / 46. BD*( 1)Al 1 - F 2 2.06 0.80 0.037 2. BD ( 1)Al 1 - F 3 / 48. BD*( 1)Al 1 - F 4 2.06 0.80 0.037 2. BD ( 1)Al 1 - F 3 / 49. BD*( 1)Al 1 - F 5 2.06 0.80 0.037 3. BD ( 1)Al 1 - F 4 / 46. BD*( 1)Al 1 - F 2 2.06 0.80 0.037 3. BD ( 1)Al 1 - F 4 / 47. BD*( 1)Al 1 - F 3 2.06 0.80 0.037 3. BD ( 1)Al 1 - F 4 / 49. BD*( 1)Al 1 - F 5 2.06 0.80 0.037 4. BD ( 1)Al 1 - F 5 / 46. BD*( 1)Al 1 - F 2 2.06 0.80 0.037 4. BD ( 1)Al 1 - F 5 / 47. BD*( 1)Al 1 - F 3 2.06 0.80 0.037 4. BD ( 1)Al 1 - F 5 / 48. BD*( 1)Al 1 - F 4 2.06 0.80 0.037 14. LP ( 1) F 2 / 26. RY*( 1)Al 1 0.51 1.19 0.022 14. LP ( 1) F 2 / 27. RY*( 2)Al 1 0.51 1.19 0.022 14. LP ( 1) F 2 / 28. RY*( 3)Al 1 0.51 1.19 0.022 15. LP ( 2) F 2 / 48. BD*( 1)Al 1 - F 4 4.58 0.50 0.043 15. LP ( 2) F 2 / 49. BD*( 1)Al 1 - F 5 5.52 0.50 0.047 16. LP ( 3) F 2 / 28. RY*( 3)Al 1 0.61 0.47 0.015 16. LP ( 3) F 2 / 47. BD*( 1)Al 1 - F 3 6.72 0.50 0.052 16. LP ( 3) F 2 / 48. BD*( 1)Al 1 - F 4 2.18 0.50 0.030 16. LP ( 3) F 2 / 49. BD*( 1)Al 1 - F 5 1.24 0.50 0.022 17. LP ( 1) F 3 / 26. RY*( 1)Al 1 0.51 1.19 0.022 17. LP ( 1) F 3 / 27. RY*( 2)Al 1 0.51 1.19 0.022 17. LP ( 1) F 3 / 28. RY*( 3)Al 1 0.51 1.19 0.022 18. LP ( 2) F 3 / 48. BD*( 1)Al 1 - F 4 5.52 0.50 0.047 18. LP ( 2) F 3 / 49. BD*( 1)Al 1 - F 5 4.58 0.50 0.043 19. LP ( 3) F 3 / 28. RY*( 3)Al 1 0.61 0.47 0.015 19. LP ( 3) F 3 / 46. BD*( 1)Al 1 - F 2 6.72 0.50 0.052 19. LP ( 3) F 3 / 48. BD*( 1)Al 1 - F 4 1.24 0.50 0.022 19. LP ( 3) F 3 / 49. BD*( 1)Al 1 - F 5 2.18 0.50 0.030 20. LP ( 1) F 4 / 26. RY*( 1)Al 1 0.51 1.19 0.022 20. LP ( 1) F 4 / 27. RY*( 2)Al 1 0.51 1.19 0.022 20. LP ( 1) F 4 / 28. RY*( 3)Al 1 0.51 1.19 0.022 21. LP ( 2) F 4 / 46. BD*( 1)Al 1 - F 2 4.58 0.50 0.043 21. LP ( 2) F 4 / 47. BD*( 1)Al 1 - F 3 5.52 0.50 0.047 22. LP ( 3) F 4 / 28. RY*( 3)Al 1 0.61 0.47 0.015 22. LP ( 3) F 4 / 46. BD*( 1)Al 1 - F 2 2.18 0.50 0.030 22. LP ( 3) F 4 / 47. BD*( 1)Al 1 - F 3 1.24 0.50 0.022 22. LP ( 3) F 4 / 49. BD*( 1)Al 1 - F 5 6.72 0.50 0.052 23. LP ( 1) F 5 / 26. RY*( 1)Al 1 0.51 1.19 0.022 23. LP ( 1) F 5 / 27. RY*( 2)Al 1 0.51 1.19 0.022 23. LP ( 1) F 5 / 28. RY*( 3)Al 1 0.51 1.19 0.022 24. LP ( 2) F 5 / 46. BD*( 1)Al 1 - F 2 5.52 0.50 0.047 24. LP ( 2) F 5 / 47. BD*( 1)Al 1 - F 3 4.58 0.50 0.043 25. LP ( 3) F 5 / 28. RY*( 3)Al 1 0.61 0.47 0.015 25. LP ( 3) F 5 / 46. BD*( 1)Al 1 - F 2 1.24 0.50 0.022 25. LP ( 3) F 5 / 47. BD*( 1)Al 1 - F 3 2.18 0.50 0.030 25. LP ( 3) F 5 / 48. BD*( 1)Al 1 - F 4 6.72 0.50 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F4Al) 1. BD ( 1)Al 1 - F 2 1.97715 -0.46505 47(g),48(g),49(g) 2. BD ( 1)Al 1 - F 3 1.97715 -0.46505 46(g),48(g),49(g) 3. BD ( 1)Al 1 - F 4 1.97715 -0.46505 46(g),47(g),49(g) 4. BD ( 1)Al 1 - F 5 1.97715 -0.46505 46(g),47(g),48(g) 5. CR ( 1)Al 1 2.00000 -11.05485 6. CR ( 2)Al 1 2.00000 -48.89354 7. CR ( 3)Al 1 2.00000 -2.57209 8. CR ( 4)Al 1 2.00000 -2.57209 9. CR ( 5)Al 1 2.00000 -2.57209 10. CR ( 1) F 2 1.99999 -24.22104 11. CR ( 1) F 3 1.99999 -24.22104 12. CR ( 1) F 4 1.99999 -24.22104 13. CR ( 1) F 5 1.99999 -24.22104 14. LP ( 1) F 2 1.99355 -0.88721 26(v),27(v),28(v) 15. LP ( 2) F 2 1.95807 -0.16205 49(v),48(v) 16. LP ( 3) F 2 1.95807 -0.16205 47(v),48(v),49(v),28(v) 17. LP ( 1) F 3 1.99355 -0.88721 26(v),27(v),28(v) 18. LP ( 2) F 3 1.95807 -0.16205 48(v),49(v) 19. LP ( 3) F 3 1.95807 -0.16205 46(v),49(v),48(v),28(v) 20. LP ( 1) F 4 1.99355 -0.88721 26(v),27(v),28(v) 21. LP ( 2) F 4 1.95807 -0.16205 47(v),46(v) 22. LP ( 3) F 4 1.95807 -0.16205 49(v),46(v),47(v),28(v) 23. LP ( 1) F 5 1.99355 -0.88721 26(v),27(v),28(v) 24. LP ( 2) F 5 1.95807 -0.16205 46(v),47(v) 25. LP ( 3) F 5 1.95807 -0.16205 48(v),47(v),46(v),28(v) 26. RY*( 1)Al 1 0.02529 0.30712 27. RY*( 2)Al 1 0.02529 0.30712 28. RY*( 3)Al 1 0.02529 0.30712 29. RY*( 4)Al 1 0.00023 0.31534 30. RY*( 1) F 2 0.00121 1.89644 31. RY*( 2) F 2 0.00007 1.44334 32. RY*( 3) F 2 0.00007 1.44334 33. RY*( 4) F 2 0.00001 1.53544 34. RY*( 1) F 3 0.00121 1.89644 35. RY*( 2) F 3 0.00007 1.44334 36. RY*( 3) F 3 0.00007 1.44334 37. RY*( 4) F 3 0.00001 1.53544 38. RY*( 1) F 4 0.00121 1.89644 39. RY*( 2) F 4 0.00007 1.44334 40. RY*( 3) F 4 0.00007 1.44334 41. RY*( 4) F 4 0.00001 1.53544 42. RY*( 1) F 5 0.00121 1.89644 43. RY*( 2) F 5 0.00007 1.44334 44. RY*( 3) F 5 0.00007 1.44334 45. RY*( 4) F 5 0.00001 1.53544 46. BD*( 1)Al 1 - F 2 0.09277 0.33577 47. BD*( 1)Al 1 - F 3 0.09277 0.33577 48. BD*( 1)Al 1 - F 4 0.09277 0.33577 49. BD*( 1)Al 1 - F 5 0.09277 0.33577 ------------------------------- Total Lewis 49.54730 ( 99.0946%) Valence non-Lewis 0.37109 ( 0.7422%) Rydberg non-Lewis 0.08161 ( 0.1632%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 -1.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0018 0.0018 0.0018 123.3841 123.3841 123.3841 Low frequencies --- 211.8564 211.8564 307.6125 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 211.8564 211.8564 307.6125 Red. masses -- 18.9984 18.9984 19.8805 Frc consts -- 0.5024 0.5024 1.1084 IR Inten -- 0.0000 0.0000 34.3165 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.33 0.00 2 9 0.28 0.40 -0.12 0.30 -0.09 0.39 0.32 0.11 -0.33 3 9 -0.28 -0.40 -0.12 -0.30 0.09 0.39 0.32 0.11 0.33 4 9 0.28 -0.40 0.12 0.30 0.09 -0.39 -0.32 0.13 -0.32 5 9 -0.28 0.40 0.12 -0.30 -0.09 -0.39 -0.33 0.12 0.31 4 5 6 T2 T2 A1 Frequencies -- 307.6125 307.6125 460.4654 Red. masses -- 19.8805 19.8805 18.9984 Frc consts -- 1.1084 1.1084 2.3733 IR Inten -- 34.3165 34.3165 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.02 0.00 0.33 -0.33 -0.01 -0.02 0.00 0.00 0.00 2 9 -0.32 0.34 -0.09 0.15 0.30 0.32 0.29 -0.29 -0.29 3 9 0.33 -0.30 -0.14 0.10 0.35 -0.30 -0.29 0.29 -0.29 4 9 0.33 0.30 -0.14 0.09 -0.34 -0.32 0.29 0.29 0.29 5 9 -0.31 -0.35 -0.10 0.13 -0.29 0.34 -0.29 -0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 636.8515 636.8515 636.8515 Red. masses -- 22.9999 22.9999 22.9999 Frc consts -- 5.4961 5.4961 5.4961 IR Inten -- 149.8398 149.8398 149.8398 Atom AN X Y Z X Y Z X Y Z 1 13 0.71 -0.02 -0.01 0.02 0.70 -0.09 0.01 0.09 0.70 2 9 -0.26 0.19 0.18 0.14 -0.22 -0.14 0.19 -0.20 -0.27 3 9 -0.25 0.18 -0.18 0.19 -0.27 0.20 -0.16 0.15 -0.23 4 9 -0.24 -0.16 -0.17 -0.16 -0.23 -0.15 -0.20 -0.21 -0.28 5 9 -0.25 -0.17 0.17 -0.20 -0.28 0.21 0.15 0.14 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 102.97515 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 605.87883 605.87883 605.87883 X -0.18144 0.94299 -0.27902 Y 0.51407 0.33282 0.79054 Z 0.83834 0.00000 -0.54515 This molecule is a spherical top. Rotational symmetry number 12. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14296 0.14296 0.14296 Rotational constants (GHZ): 2.97872 2.97872 2.97872 Zero-point vibrational energy 22236.0 (Joules/Mol) 5.31453 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 304.81 304.81 442.59 442.59 442.59 (Kelvin) 662.51 916.29 916.29 916.29 Zero-point correction= 0.008469 (Hartree/Particle) Thermal correction to Energy= 0.014296 Thermal correction to Enthalpy= 0.015240 Thermal correction to Gibbs Free Energy= -0.018914 Sum of electronic and zero-point Energies= -642.056603 Sum of electronic and thermal Energies= -642.050776 Sum of electronic and thermal Enthalpies= -642.049832 Sum of electronic and thermal Free Energies= -642.083986 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.971 18.787 71.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.805 Rotational 0.889 2.981 21.962 Vibrational 7.193 12.825 10.117 Vibration 1 0.643 1.823 2.028 Vibration 2 0.643 1.823 2.028 Vibration 3 0.697 1.659 1.375 Vibration 4 0.697 1.659 1.375 Vibration 5 0.697 1.659 1.375 Vibration 6 0.818 1.338 0.765 Q Log10(Q) Ln(Q) Total Bot 0.501079D+09 8.699906 20.032275 Total V=0 0.393987D+13 12.595482 29.002169 Vib (Bot) 0.867179D-03 -3.061891 -7.050265 Vib (Bot) 1 0.936804D+00 -0.028351 -0.065281 Vib (Bot) 2 0.936804D+00 -0.028351 -0.065281 Vib (Bot) 3 0.615561D+00 -0.210729 -0.485222 Vib (Bot) 4 0.615561D+00 -0.210729 -0.485222 Vib (Bot) 5 0.615561D+00 -0.210729 -0.485222 Vib (Bot) 6 0.369241D+00 -0.432690 -0.996307 Vib (V=0) 0.681843D+01 0.833684 1.919629 Vib (V=0) 1 0.156189D+01 0.193649 0.445894 Vib (V=0) 2 0.156189D+01 0.193649 0.445894 Vib (V=0) 3 0.129304D+01 0.111612 0.256997 Vib (V=0) 4 0.129304D+01 0.111612 0.256997 Vib (V=0) 5 0.129304D+01 0.111612 0.256997 Vib (V=0) 6 0.112156D+01 0.049823 0.114722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.410728D+08 7.613554 17.530856 Rotational 0.140684D+05 4.148244 9.551684 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 9 -0.013185939 -0.018647242 -0.032298259 3 9 0.039557126 -0.000000490 0.000000000 4 9 -0.013185940 -0.018647246 0.032298257 5 9 -0.013185246 0.037294979 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.039557126 RMS 0.020427212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.25800 Y1 0.00000 0.25800 Z1 0.00000 0.00000 0.25800 X2 -0.04279 -0.01535 -0.02659 0.03924 Y2 -0.01535 -0.05365 -0.03760 0.01844 0.05227 Z2 -0.02659 -0.03760 -0.09706 0.03193 0.04516 X3 -0.12962 0.00000 0.00000 -0.00464 -0.00076 Y3 0.00000 -0.03194 0.00000 -0.00472 0.00325 Z3 0.00000 0.00000 -0.03194 -0.00817 -0.00232 X4 -0.04279 -0.01535 0.02659 0.00410 -0.00070 Y4 -0.01535 -0.05365 0.03760 -0.00070 0.00360 Z4 0.02659 0.03760 -0.09706 0.00229 0.00323 X5 -0.04279 0.03070 0.00000 0.00410 -0.00163 Y5 0.03070 -0.11877 0.00000 0.00233 -0.00548 Z5 0.00000 0.00000 -0.03194 0.00054 -0.00848 Z2 X3 Y3 Z3 X4 Z2 0.10442 X3 -0.00131 0.14353 Y3 -0.00232 0.00000 0.02620 Z3 0.00057 0.00000 0.00000 0.02620 X4 -0.00229 -0.00464 -0.00472 0.00817 0.03924 Y4 -0.00323 -0.00076 0.00325 0.00232 0.01844 Z4 -0.00850 0.00131 0.00232 0.00057 -0.03193 X5 -0.00175 -0.00464 0.00943 0.00000 0.00410 Y5 -0.00201 0.00151 -0.00077 0.00000 0.00233 Z5 0.00057 0.00000 0.00000 0.00459 -0.00054 Y4 Z4 X5 Y5 Z5 Y4 0.05227 Z4 -0.04516 0.10442 X5 -0.00163 0.00175 0.03923 Y5 -0.00548 0.00201 -0.03687 0.13049 Z5 0.00848 0.00057 0.00000 0.00000 0.02620 ITU= 0 Eigenvalues --- 0.03227 0.03227 0.07120 0.07120 0.07120 Eigenvalues --- 0.15244 0.36283 0.36283 0.36283 Quadratic step=5.190D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.112D-01. Angle between NR and scaled steps= 0.00 degrees. Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 3.09D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.45D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.17699 0.00000 0.00000 0.00000 0.00000 -1.17699 Y1 -1.79818 0.00000 0.00000 0.00000 0.00000 -1.79818 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.02424 -0.01319 0.00000 -0.05001 -0.05001 -0.07425 Y2 -0.16799 -0.01865 0.00000 -0.07073 -0.07073 -0.23871 Z2 2.82361 -0.03230 0.00000 -0.12250 -0.12250 2.70110 X3 -4.63519 0.03956 0.00000 0.15004 0.15004 -4.48516 Y3 -1.79814 0.00000 0.00000 0.00000 0.00000 -1.79814 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.02424 -0.01319 0.00000 -0.05001 -0.05001 -0.07425 Y4 -0.16799 -0.01865 0.00000 -0.07073 -0.07073 -0.23871 Z4 -2.82361 0.03230 0.00000 0.12250 0.12250 -2.70110 X5 -0.02430 -0.01319 0.00000 -0.05001 -0.05001 -0.07431 Y5 -5.05862 0.03729 0.00000 0.14146 0.14146 -4.91716 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039557 0.000450 NO RMS Force 0.020427 0.000300 NO Maximum Displacement 0.150036 0.001800 NO RMS Displacement 0.077478 0.001200 NO Predicted change in Energy=-1.687680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP26|Freq|RB3LYP|6-31G|Al1F4(1-)|BW08|11-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity pop=(full,nbo)||AlF4-freq||-1,1|Al, -0.6228373369,-0.9515572159,0.|F,-0.0128266351,-0.0888945674,1.4941888 432|F,-2.4528373916,-0.9515345356,-0.0000000097|F,-0.0128266192,-0.088 894387,-1.4941887325|F,-0.0128587019,-2.6769053736,-0.0000001009||Vers ion=IA32W-G09RevB.01|State=1-A1|HF=-642.0650718|RMSD=4.350e-009|RMSF=2 .043e-002|ZeroPoint=0.0084692|Thermal=0.0142961|Dipole=0.,0.,0.|Dipole Deriv=1.6769668,0.,0.,0.,1.6769668,0.,0.,0.,1.6769668,-0.6597306,-0.00 67255,-0.0116491,-0.0067255,-0.6644859,-0.0164738,-0.0116491,-0.016473 8,-0.6835086,-0.6977754,0.0000005,0.,0.0000005,-0.6549748,0.,0.,0.,-0. 6549748,-0.6597306,-0.0067255,0.0116491,-0.0067255,-0.6644859,0.016473 8,0.0116491,0.0164738,-0.6835086,-0.6597301,0.0134505,0.,0.0134505,-0. 6930202,0.,0.,0.,-0.6549748|Polar=18.4915666,0.,18.4915666,0.,0.,18.49 15666|PG=TD [O(Al1),4C3(F1)]|NImag=0||0.25800217,0.,0.25800217,0.,0.,0 .25800217,-0.04279323,-0.01534979,-0.02658686,0.03923634,-0.01534979,- 0.05364631,-0.03759850,0.01843677,0.05227207,-0.02658686,-0.03759850,- 0.09706209,0.03193370,0.04515989,0.10441915,-0.12962363,0.00000121,0., -0.00463522,-0.00075598,-0.00130960,0.14352910,0.00000121,-0.03193900, 0.,-0.00471655,0.00325262,-0.00231972,-0.00000145,0.02619923,0.,0.,-0. 03193900,-0.00816951,-0.00231964,0.00057395,0.,0.,0.02619923,-0.042793 23,-0.01534980,0.02658685,0.00409604,-0.00070117,-0.00228668,-0.004635 22,-0.00471655,0.00816951,0.03923634,-0.01534980,-0.05364632,0.0375985 1,-0.00070117,0.00360028,-0.00323376,-0.00075598,0.00325262,0.00231964 ,0.01843677,0.05227209,0.02658685,0.03759851,-0.09706208,0.00228668,0. 00323376,-0.00850496,0.00130960,0.00231972,0.00057395,-0.03193370,-0.0 4515989,0.10441914,-0.04279209,0.03069838,0.,0.00409607,-0.00162982,-0 .00175057,-0.00463502,0.00943335,0.,0.00409607,-0.00162982,0.00175057, 0.03923497,0.03069838,-0.11877054,0.,0.00233075,-0.00547867,-0.0020079 0,0.00151221,-0.00076548,0.,0.00233075,-0.00547867,0.00200790,-0.03687 209,0.13049336,0.,0.,-0.03193900,0.00053598,-0.00847551,0.00057395,0., 0.,0.00459186,-0.00053598,0.00847551,0.00057395,0.,0.,0.02619923||0.,0 .,0.,0.01318594,0.01864724,0.03229826,-0.03955713,0.00000049,0.,0.0131 8594,0.01864725,-0.03229826,0.01318525,-0.03729498,0.|||@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 16:51:17 2011.