Entering Link 1 = C:\G09W\l1.exe PID= 4636. 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\finalalcl4-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; ---------- AlCl4-freq ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Al 0. 0. 0. Cl 0. 1.83888 1.30018 Cl 1.83888 0. -1.30018 Cl 0. -1.83888 1.30018 Cl -1.83888 0. -1.30018 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 0.000000 0.000000 0.000000 2 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.252099 0.000000 3 Cl 2.252099 3.677614 0.000000 4 Cl 2.252099 3.677758 3.677614 0.000000 5 Cl 2.252099 3.677614 3.677758 3.677614 0.000000 Stoichiometry AlCl4(1-) Framework group D2D[O(Al),2SGD(Cl2)] Deg. of freedom 2 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V 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 17 0 0.000000 1.838879 1.300182 3 17 0 1.838879 0.000000 -1.300182 4 17 0 0.000000 -1.838879 1.300182 5 17 0 -1.838879 0.000000 -1.300182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0685713 1.0685713 1.0684877 Standard basis: 6-31G (6D, 7F) There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 230 primitive gaussians, 65 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 457.2186014024 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 65 RedAO= T NBF= 27 6 16 16 NBsUse= 65 1.00D-06 NBFU= 27 6 16 16 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (B2) (E) (E) (B2) (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=3253792. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2083.52960700 A.U. after 10 cycles Convg = 0.8268D-08 -V/T = 2.0020 Range of M.O.s used for correlation: 1 65 NBasis= 65 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 65 NOA= 41 NOB= 41 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=3102879. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.09D-14 1.11D-08 XBig12= 4.58D+01 3.52D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.09D-14 1.11D-08 XBig12= 4.65D+00 8.18D-01. 9 vectors produced by pass 2 Test12= 1.09D-14 1.11D-08 XBig12= 1.70D-02 4.29D-02. 9 vectors produced by pass 3 Test12= 1.09D-14 1.11D-08 XBig12= 6.21D-05 2.51D-03. 9 vectors produced by pass 4 Test12= 1.09D-14 1.11D-08 XBig12= 2.31D-07 2.10D-04. 7 vectors produced by pass 5 Test12= 1.09D-14 1.11D-08 XBig12= 1.46D-10 4.13D-06. 4 vectors produced by pass 6 Test12= 1.09D-14 1.11D-08 XBig12= 2.04D-13 1.26D-07. Inverted reduced A of dimension 56 with in-core refinement. Isotropic polarizability for W= 0.000000 56.52 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) (B2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (B2) (A2) (E) (E) Virtual (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (B2) (E) (E) (A1) (E) (E) (A2) (E) (E) (B2) (B2) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.36299-101.36297-101.36297-101.36297 -56.01212 Alpha occ. eigenvalues -- -9.29610 -9.29603 -9.29603 -9.29603 -7.05648 Alpha occ. eigenvalues -- -7.05648 -7.05648 -7.05646 -7.05040 -7.05040 Alpha occ. eigenvalues -- -7.05040 -7.05039 -7.05039 -7.05039 -7.05036 Alpha occ. eigenvalues -- -7.05036 -4.10022 -2.65297 -2.65297 -2.65297 Alpha occ. eigenvalues -- -0.67231 -0.65223 -0.65223 -0.65223 -0.30547 Alpha occ. eigenvalues -- -0.22951 -0.22951 -0.22951 -0.18059 -0.18058 Alpha occ. eigenvalues -- -0.17637 -0.17637 -0.17637 -0.16082 -0.16082 Alpha occ. eigenvalues -- -0.16082 Alpha virt. eigenvalues -- 0.10745 0.18957 0.18958 0.18958 0.24814 Alpha virt. eigenvalues -- 0.31959 0.31959 0.31960 0.55366 0.55366 Alpha virt. eigenvalues -- 0.55964 0.55964 0.55964 0.57544 0.67252 Alpha virt. eigenvalues -- 0.67252 0.67252 0.73719 0.73719 0.73720 Alpha virt. eigenvalues -- 0.79927 0.79928 0.79928 0.94113 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (E)--O (E)--O (A1)--O Eigenvalues -- -101.36299-101.36297-101.36297-101.36297 -56.01212 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.99722 2 2S 0.00009 0.00000 0.00000 0.00000 0.01100 3 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 4 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00001 0.00000 0.00000 0.00000 -0.00373 7 3PX 0.00000 0.00000 0.00000 -0.00026 0.00000 8 3PY 0.00000 0.00000 -0.00026 0.00000 0.00000 9 3PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 10 4S -0.00373 0.00000 0.00000 0.00000 -0.00062 11 4PX 0.00000 0.00000 0.00000 -0.00121 0.00000 12 4PY 0.00000 0.00000 -0.00121 0.00000 0.00000 13 4PZ 0.00000 -0.00121 0.00000 0.00000 0.00000 14 2 Cl 1S 0.49823 0.49824 0.70462 0.00000 -0.00001 15 2S 0.00634 0.00636 0.00899 0.00000 -0.00005 16 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 17 2PY -0.00004 -0.00004 -0.00005 0.00000 0.00001 18 2PZ -0.00003 -0.00002 -0.00004 0.00000 0.00001 19 3S -0.00274 -0.00241 -0.00341 0.00000 -0.00042 20 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 21 3PY 0.00011 0.00013 0.00011 0.00000 -0.00001 22 3PZ 0.00008 0.00002 0.00013 0.00000 -0.00001 23 4S 0.00275 0.00183 0.00258 0.00000 0.00113 24 4PX 0.00000 0.00000 0.00000 0.00031 0.00000 25 4PY -0.00059 -0.00043 -0.00030 0.00000 -0.00061 26 4PZ -0.00042 0.00000 -0.00043 0.00000 -0.00043 27 3 Cl 1S 0.49823 -0.49824 0.00000 0.70462 -0.00001 28 2S 0.00634 -0.00636 0.00000 0.00899 -0.00005 29 2PX -0.00004 0.00004 0.00000 -0.00005 0.00001 30 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 31 2PZ 0.00003 -0.00002 0.00000 0.00004 -0.00001 32 3S -0.00274 0.00241 0.00000 -0.00341 -0.00042 33 3PX 0.00011 -0.00013 0.00000 0.00011 -0.00001 34 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 35 3PZ -0.00008 0.00002 0.00000 -0.00013 0.00001 36 4S 0.00275 -0.00183 0.00000 0.00258 0.00113 37 4PX -0.00059 0.00043 0.00000 -0.00030 -0.00061 38 4PY 0.00000 0.00000 0.00031 0.00000 0.00000 39 4PZ 0.00042 0.00000 0.00000 0.00043 0.00043 40 4 Cl 1S 0.49823 0.49824 -0.70462 0.00000 -0.00001 41 2S 0.00634 0.00636 -0.00899 0.00000 -0.00005 42 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 43 2PY 0.00004 0.00004 -0.00005 0.00000 -0.00001 44 2PZ -0.00003 -0.00002 0.00004 0.00000 0.00001 45 3S -0.00274 -0.00241 0.00341 0.00000 -0.00042 46 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 47 3PY -0.00011 -0.00013 0.00011 0.00000 0.00001 48 3PZ 0.00008 0.00002 -0.00013 0.00000 -0.00001 49 4S 0.00275 0.00183 -0.00258 0.00000 0.00113 50 4PX 0.00000 0.00000 0.00000 0.00031 0.00000 51 4PY 0.00059 0.00043 -0.00030 0.00000 0.00061 52 4PZ -0.00042 0.00000 0.00043 0.00000 -0.00043 53 5 Cl 1S 0.49823 -0.49824 0.00000 -0.70462 -0.00001 54 2S 0.00634 -0.00636 0.00000 -0.00899 -0.00005 55 2PX 0.00004 -0.00004 0.00000 -0.00005 -0.00001 56 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 57 2PZ 0.00003 -0.00002 0.00000 -0.00004 -0.00001 58 3S -0.00274 0.00241 0.00000 0.00341 -0.00042 59 3PX -0.00011 0.00013 0.00000 0.00011 0.00001 60 3PY 0.00000 0.00000 -0.00008 0.00000 0.00000 61 3PZ -0.00008 0.00002 0.00000 0.00013 0.00001 62 4S 0.00275 -0.00183 0.00000 -0.00258 0.00113 63 4PX 0.00059 -0.00043 0.00000 -0.00030 0.00061 64 4PY 0.00000 0.00000 0.00031 0.00000 0.00000 65 4PZ 0.00042 0.00000 0.00000 -0.00043 0.00043 6 7 8 9 10 (A1)--O (B2)--O (E)--O (E)--O (B2)--O Eigenvalues -- -9.29610 -9.29603 -9.29603 -9.29603 -7.05648 1 1 Al 1S 0.00002 0.00000 0.00000 0.00000 0.00000 2 2S -0.00041 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00008 0.00000 4 2PY 0.00000 0.00000 0.00008 0.00000 0.00000 5 2PZ 0.00000 0.00008 0.00000 0.00000 -0.00018 6 3S -0.00010 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00139 0.00000 8 3PY 0.00000 0.00000 0.00139 0.00000 0.00000 9 3PZ 0.00000 0.00139 0.00000 0.00000 -0.00100 10 4S 0.02071 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00678 0.00000 12 4PY 0.00000 0.00000 0.00678 0.00000 0.00000 13 4PZ 0.00000 0.00678 0.00000 0.00000 -0.00110 14 2 Cl 1S -0.14280 -0.14285 -0.20202 0.00000 -0.00122 15 2S 0.51392 0.51381 0.72663 0.00000 0.00434 16 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 17 2PY -0.00317 -0.00313 -0.00450 0.00000 0.40396 18 2PZ -0.00224 -0.00228 -0.00313 0.00000 0.28659 19 3S 0.02204 0.02036 0.02880 0.00000 -0.00116 20 3PX 0.00000 0.00000 0.00000 0.00040 0.00000 21 3PY -0.00093 -0.00105 -0.00108 0.00000 0.01219 22 3PZ -0.00066 -0.00034 -0.00105 0.00000 0.00882 23 4S -0.01583 -0.01092 -0.01544 0.00000 0.00177 24 4PX 0.00000 0.00000 0.00000 -0.00167 0.00000 25 4PY 0.00335 0.00252 0.00188 0.00000 -0.00410 26 4PZ 0.00236 0.00011 0.00252 0.00000 -0.00314 27 3 Cl 1S -0.14280 0.14285 0.00000 -0.20202 0.00122 28 2S 0.51392 -0.51381 0.00000 0.72663 -0.00434 29 2PX -0.00317 0.00313 0.00000 -0.00450 -0.40396 30 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 31 2PZ 0.00224 -0.00228 0.00000 0.00313 0.28659 32 3S 0.02204 -0.02036 0.00000 0.02880 0.00116 33 3PX -0.00093 0.00105 0.00000 -0.00108 -0.01219 34 3PY 0.00000 0.00000 0.00040 0.00000 0.00000 35 3PZ 0.00066 -0.00034 0.00000 0.00105 0.00882 36 4S -0.01583 0.01092 0.00000 -0.01544 -0.00177 37 4PX 0.00335 -0.00252 0.00000 0.00188 0.00410 38 4PY 0.00000 0.00000 -0.00167 0.00000 0.00000 39 4PZ -0.00236 0.00011 0.00000 -0.00252 -0.00314 40 4 Cl 1S -0.14280 -0.14285 0.20202 0.00000 -0.00122 41 2S 0.51392 0.51381 -0.72663 0.00000 0.00434 42 2PX 0.00000 0.00000 0.00000 -0.00006 0.00000 43 2PY 0.00317 0.00313 -0.00450 0.00000 -0.40396 44 2PZ -0.00224 -0.00228 0.00313 0.00000 0.28659 45 3S 0.02204 0.02036 -0.02880 0.00000 -0.00116 46 3PX 0.00000 0.00000 0.00000 0.00040 0.00000 47 3PY 0.00093 0.00105 -0.00108 0.00000 -0.01219 48 3PZ -0.00066 -0.00034 0.00105 0.00000 0.00882 49 4S -0.01583 -0.01092 0.01544 0.00000 0.00177 50 4PX 0.00000 0.00000 0.00000 -0.00167 0.00000 51 4PY -0.00335 -0.00252 0.00188 0.00000 0.00410 52 4PZ 0.00236 0.00011 -0.00252 0.00000 -0.00314 53 5 Cl 1S -0.14280 0.14285 0.00000 0.20202 0.00122 54 2S 0.51392 -0.51381 0.00000 -0.72663 -0.00434 55 2PX 0.00317 -0.00313 0.00000 -0.00450 0.40396 56 2PY 0.00000 0.00000 -0.00006 0.00000 0.00000 57 2PZ 0.00224 -0.00228 0.00000 -0.00313 0.28659 58 3S 0.02204 -0.02036 0.00000 -0.02880 0.00116 59 3PX 0.00093 -0.00105 0.00000 -0.00108 0.01219 60 3PY 0.00000 0.00000 0.00040 0.00000 0.00000 61 3PZ 0.00066 -0.00034 0.00000 -0.00105 0.00882 62 4S -0.01583 0.01092 0.00000 0.01544 -0.00177 63 4PX -0.00335 0.00252 0.00000 0.00188 -0.00410 64 4PY 0.00000 0.00000 -0.00167 0.00000 0.00000 65 4PZ -0.00236 0.00011 0.00000 0.00252 -0.00314 11 12 13 14 15 (E)--O (E)--O (A1)--O (B2)--O (E)--O Eigenvalues -- -7.05648 -7.05648 -7.05646 -7.05040 -7.05040 1 1 Al 1S 0.00000 0.00000 0.00004 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00065 0.00000 0.00000 3 2PX 0.00000 -0.00018 0.00000 0.00000 0.00004 4 2PY -0.00018 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 6 3S 0.00000 0.00000 -0.00160 0.00000 0.00000 7 3PX 0.00000 -0.00100 0.00000 0.00000 -0.00007 8 3PY -0.00100 0.00000 0.00000 0.00000 0.00000 9 3PZ 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2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 3S 0.00000 0.00000 0.00000 0.00000 -0.00005 59 3PX 0.00000 0.00000 -0.00001 0.00002 -0.00003 60 3PY 0.00000 0.00000 -0.00001 -0.00038 -0.00005 61 3PZ -0.00001 -0.00001 -0.00001 -0.00036 -0.00049 62 4S -0.00038 0.00002 -0.00036 -0.00033 -0.00190 63 4PX -0.00018 -0.00010 -0.00078 -0.00001 -0.00032 64 4PY -0.00005 -0.00003 -0.00049 -0.00190 0.00027 65 4PZ -0.00073 -0.00053 -0.00038 -0.00191 -0.00299 51 52 53 54 55 51 4PY 0.25409 52 4PZ 0.00000 0.28935 53 5 Cl 1S 0.00000 0.00000 2.16354 54 2S 0.00000 0.00001 -0.16759 2.40963 55 2PX 0.00000 0.00001 0.00000 0.00000 2.10219 56 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 57 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 58 3S -0.00007 -0.00012 0.00104 -0.16477 0.00000 59 3PX -0.00010 -0.00053 0.00000 0.00000 -0.09492 60 3PY -0.00018 -0.00073 0.00000 0.00000 0.00000 61 3PZ -0.00078 -0.00038 0.00000 0.00000 0.00000 62 4S -0.00001 -0.00191 0.00283 -0.08392 0.00000 63 4PX -0.00003 -0.00329 0.00000 0.00000 -0.01462 64 4PY -0.00032 -0.00299 0.00000 0.00000 0.00000 65 4PZ -0.00329 -0.00090 0.00000 0.00000 0.00000 56 57 58 59 60 56 2PY 2.11839 57 2PZ 0.00000 2.11029 58 3S 0.00000 0.00000 1.12255 59 3PX 0.00000 0.00000 0.00000 0.88482 60 3PY -0.10896 0.00000 0.00000 0.00000 0.99756 61 3PZ 0.00000 -0.10194 0.00000 0.00000 0.00000 62 4S 0.00000 0.00000 0.44059 0.00000 0.00000 63 4PX 0.00000 0.00000 0.00000 0.29105 0.00000 64 4PY -0.01723 0.00000 0.00000 0.00000 0.35346 65 4PZ 0.00000 -0.01593 0.00000 0.00000 0.00000 61 62 63 64 65 61 3PZ 0.94118 62 4S 0.00000 0.28884 63 4PX 0.00000 0.00000 0.25409 64 4PY 0.00000 0.00000 0.00000 0.32453 65 4PZ 0.32227 0.00000 0.00000 0.00000 0.28935 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99514 3 2PX 1.98811 4 2PY 1.98811 5 2PZ 1.98811 6 3S 0.86951 7 3PX 0.40690 8 3PY 0.40690 9 3PZ 0.40689 10 4S -0.03294 11 4PX 0.06782 12 4PY 0.06782 13 4PZ 0.06783 14 2 Cl 1S 1.99966 15 2S 1.99703 16 2PX 1.99172 17 2PY 1.99053 18 2PZ 1.99113 19 3S 1.39072 20 3PX 1.25946 21 3PY 1.15029 22 3PZ 1.20488 23 4S 0.58847 24 4PX 0.68200 25 4PY 0.57206 26 4PZ 0.62707 27 3 Cl 1S 1.99966 28 2S 1.99703 29 2PX 1.99053 30 2PY 1.99172 31 2PZ 1.99113 32 3S 1.39072 33 3PX 1.15029 34 3PY 1.25946 35 3PZ 1.20488 36 4S 0.58847 37 4PX 0.57206 38 4PY 0.68200 39 4PZ 0.62707 40 4 Cl 1S 1.99966 41 2S 1.99703 42 2PX 1.99172 43 2PY 1.99053 44 2PZ 1.99113 45 3S 1.39072 46 3PX 1.25946 47 3PY 1.15029 48 3PZ 1.20488 49 4S 0.58847 50 4PX 0.68200 51 4PY 0.57206 52 4PZ 0.62707 53 5 Cl 1S 1.99966 54 2S 1.99703 55 2PX 1.99053 56 2PY 1.99172 57 2PZ 1.99113 58 3S 1.39072 59 3PX 1.15029 60 3PY 1.25946 61 3PZ 1.20488 62 4S 0.58847 63 4PX 0.57206 64 4PY 0.68200 65 4PZ 0.62707 Condensed to atoms (all electrons): 1 2 3 4 5 1 Al 11.236357 0.245892 0.245892 0.245892 0.245892 2 Cl 0.245892 17.289711 -0.030197 -0.030189 -0.030197 3 Cl 0.245892 -0.030197 17.289711 -0.030197 -0.030189 4 Cl 0.245892 -0.030189 -0.030197 17.289711 -0.030197 5 Cl 0.245892 -0.030197 -0.030189 -0.030197 17.289711 Mulliken atomic charges: 1 1 Al 0.780077 2 Cl -0.445019 3 Cl -0.445019 4 Cl -0.445019 5 Cl -0.445019 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.780077 2 Cl -0.445019 3 Cl -0.445019 4 Cl -0.445019 5 Cl -0.445019 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 Al 1.846778 2 Cl -0.711694 3 Cl -0.711694 4 Cl -0.711694 5 Cl -0.711694 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.846778 2 Cl -0.711694 3 Cl -0.711694 4 Cl -0.711694 5 Cl -0.711694 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 1410.2600 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= -80.0867 YY= -80.0867 ZZ= -80.0851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -0.0005 ZZ= 0.0011 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= 17.1870 XZZ= 0.0000 YZZ= 0.0000 YYZ= -17.1870 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.6846 YYYY= -680.6846 ZZZZ= -663.9431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -215.7910 XXZZ= -232.4319 YYZZ= -232.4319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.572186014024D+02 E-N=-5.884640956860D+03 KE= 2.079416964981D+03 Symmetry A1 KE= 1.028139633665D+03 Symmetry A2 KE= 9.120098360039D+01 Symmetry B1 KE= 4.800381738581D+02 Symmetry B2 KE= 4.800381738581D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.362991 137.059177 2 (B2)--O -101.362966 137.062828 3 (E)--O -101.362966 137.062828 4 (E)--O -101.362966 137.062828 5 (A1)--O -56.012118 79.224240 6 (A1)--O -9.296099 21.702254 7 (B2)--O -9.296033 21.711338 8 (E)--O -9.296033 21.711338 9 (E)--O -9.296033 21.711338 10 (B2)--O -7.056478 20.538004 11 (E)--O -7.056478 20.538005 12 (E)--O -7.056478 20.538005 13 (A1)--O -7.056456 20.541809 14 (B2)--O -7.050400 20.545327 15 (E)--O -7.050400 20.545328 16 (E)--O -7.050400 20.545328 17 (E)--O -7.050387 20.547545 18 (E)--O -7.050387 20.547545 19 (A2)--O -7.050387 20.547545 20 (A1)--O -7.050358 20.552492 21 (B1)--O -7.050357 20.552492 22 (A1)--O -4.100223 10.840116 23 (B2)--O -2.652971 9.815651 24 (E)--O -2.652970 9.815652 25 (E)--O -2.652970 9.815652 26 (A1)--O -0.672311 2.874156 27 (E)--O -0.652230 3.106053 28 (E)--O -0.652230 3.106053 29 (B2)--O -0.652228 3.106069 30 (A1)--O -0.305467 2.026553 31 (E)--O -0.229514 2.090210 32 (E)--O -0.229514 2.090210 33 (B2)--O -0.229513 2.090201 34 (B1)--O -0.180588 2.138958 35 (A1)--O -0.180581 2.138968 36 (E)--O -0.176375 2.240652 37 (E)--O -0.176375 2.240652 38 (B2)--O -0.176371 2.240633 39 (A2)--O -0.160823 2.361497 40 (E)--O -0.160821 2.361476 41 (E)--O -0.160821 2.361476 42 (A1)--V 0.107449 2.503647 43 (B2)--V 0.189565 1.391788 44 (E)--V 0.189579 1.391640 45 (E)--V 0.189579 1.391640 46 (A1)--V 0.248139 0.954205 47 (E)--V 0.319591 1.528289 48 (E)--V 0.319591 1.528289 49 (B2)--V 0.319595 1.528120 50 (B1)--V 0.553656 2.827319 51 (A1)--V 0.553662 2.827332 52 (B2)--V 0.559636 2.722376 53 (E)--V 0.559637 2.722420 54 (E)--V 0.559637 2.722420 55 (A1)--V 0.575437 2.584711 56 (E)--V 0.672519 2.872731 57 (E)--V 0.672519 2.872731 58 (A2)--V 0.672519 2.872723 59 (E)--V 0.737187 2.976262 60 (E)--V 0.737187 2.976262 61 (B2)--V 0.737205 2.976226 62 (B2)--V 0.799271 2.955457 63 (E)--V 0.799276 2.955315 64 (E)--V 0.799276 2.955315 65 (A1)--V 0.941127 3.143721 Total kinetic energy from orbitals= 2.079416964981D+03 Exact polarizability: 56.522 0.000 56.522 0.000 0.000 56.511 Approx polarizability: 69.586 0.000 69.586 0.000 0.000 69.577 ******************************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: AlCl4-freq Storage needed: 13019 in NPA, 17133 in NBO ( 33554324 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -54.23678 2 Al 1 S Cor( 2S) 1.99997 -5.84752 3 Al 1 S Val( 3S) 0.65658 -0.07510 4 Al 1 S Ryd( 4S) 0.00063 0.25419 5 Al 1 px Cor( 2p) 2.00000 -2.65066 6 Al 1 px Val( 3p) 0.32322 0.11367 7 Al 1 px Ryd( 4p) 0.00707 0.30728 8 Al 1 py Cor( 2p) 2.00000 -2.65066 9 Al 1 py Val( 3p) 0.32322 0.11367 10 Al 1 py Ryd( 4p) 0.00707 0.30728 11 Al 1 pz Cor( 2p) 2.00000 -2.65066 12 Al 1 pz Val( 3p) 0.32323 0.11365 13 Al 1 pz Ryd( 4p) 0.00707 0.30728 14 Cl 2 S Cor( 1S) 2.00000 -100.80794 15 Cl 2 S Cor( 2S) 1.99991 -9.51974 16 Cl 2 S Val( 3S) 1.92100 -0.92344 17 Cl 2 S Ryd( 4S) 0.00107 0.74154 18 Cl 2 px Cor( 2p) 2.00000 -7.04675 19 Cl 2 px Val( 3p) 1.95848 -0.17105 20 Cl 2 px Ryd( 4p) 0.00016 0.65851 21 Cl 2 py Cor( 2p) 1.99998 -7.05066 22 Cl 2 py Val( 3p) 1.81808 -0.18845 23 Cl 2 py Ryd( 4p) 0.00062 0.65064 24 Cl 2 pz Cor( 2p) 1.99999 -7.04871 25 Cl 2 pz Val( 3p) 1.88831 -0.17975 26 Cl 2 pz Ryd( 4p) 0.00039 0.65458 27 Cl 3 S Cor( 1S) 2.00000 -100.80794 28 Cl 3 S Cor( 2S) 1.99991 -9.51974 29 Cl 3 S Val( 3S) 1.92100 -0.92344 30 Cl 3 S Ryd( 4S) 0.00107 0.74154 31 Cl 3 px Cor( 2p) 1.99998 -7.05066 32 Cl 3 px Val( 3p) 1.81808 -0.18845 33 Cl 3 px Ryd( 4p) 0.00062 0.65064 34 Cl 3 py Cor( 2p) 2.00000 -7.04675 35 Cl 3 py Val( 3p) 1.95848 -0.17105 36 Cl 3 py Ryd( 4p) 0.00016 0.65851 37 Cl 3 pz Cor( 2p) 1.99999 -7.04871 38 Cl 3 pz Val( 3p) 1.88831 -0.17975 39 Cl 3 pz Ryd( 4p) 0.00039 0.65458 40 Cl 4 S Cor( 1S) 2.00000 -100.80794 41 Cl 4 S Cor( 2S) 1.99991 -9.51974 42 Cl 4 S Val( 3S) 1.92100 -0.92344 43 Cl 4 S Ryd( 4S) 0.00107 0.74154 44 Cl 4 px Cor( 2p) 2.00000 -7.04675 45 Cl 4 px Val( 3p) 1.95848 -0.17105 46 Cl 4 px Ryd( 4p) 0.00016 0.65851 47 Cl 4 py Cor( 2p) 1.99998 -7.05066 48 Cl 4 py Val( 3p) 1.81808 -0.18845 49 Cl 4 py Ryd( 4p) 0.00062 0.65064 50 Cl 4 pz Cor( 2p) 1.99999 -7.04871 51 Cl 4 pz Val( 3p) 1.88831 -0.17975 52 Cl 4 pz Ryd( 4p) 0.00039 0.65458 53 Cl 5 S Cor( 1S) 2.00000 -100.80794 54 Cl 5 S Cor( 2S) 1.99991 -9.51974 55 Cl 5 S Val( 3S) 1.92100 -0.92344 56 Cl 5 S Ryd( 4S) 0.00107 0.74154 57 Cl 5 px Cor( 2p) 1.99998 -7.05066 58 Cl 5 px Val( 3p) 1.81808 -0.18845 59 Cl 5 px Ryd( 4p) 0.00062 0.65064 60 Cl 5 py Cor( 2p) 2.00000 -7.04675 61 Cl 5 py Val( 3p) 1.95848 -0.17105 62 Cl 5 py Ryd( 4p) 0.00016 0.65851 63 Cl 5 pz Cor( 2p) 1.99999 -7.04871 64 Cl 5 pz Val( 3p) 1.88831 -0.17975 65 Cl 5 pz Ryd( 4p) 0.00039 0.65458 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.35193 9.99997 1.62626 0.02184 11.64807 Cl 2 -0.58798 9.99987 7.58587 0.00224 17.58798 Cl 3 -0.58798 9.99987 7.58587 0.00224 17.58798 Cl 4 -0.58798 9.99987 7.58587 0.00224 17.58798 Cl 5 -0.58798 9.99987 7.58587 0.00224 17.58798 ======================================================================= * Total * -1.00000 49.99947 31.96975 0.03078 82.00000 Natural Population -------------------------------------------------------- Core 49.99947 ( 99.9989% of 50) Valence 31.96975 ( 99.9055% of 32) Natural Minimal Basis 81.96922 ( 99.9625% of 82) Natural Rydberg Basis 0.03078 ( 0.0375% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.97)4p( 0.02) Cl 2 [core]3S( 1.92)3p( 5.66) Cl 3 [core]3S( 1.92)3p( 5.66) Cl 4 [core]3S( 1.92)3p( 5.66) Cl 5 [core]3S( 1.92)3p( 5.66) 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 81.52004 0.47996 25 4 0 12 0 4 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 49.99947 ( 99.999% of 50) Valence Lewis 31.52058 ( 98.502% of 32) ================== ============================ Total Lewis 81.52004 ( 99.415% of 82) ----------------------------------------------------- Valence non-Lewis 0.44740 ( 0.546% of 82) Rydberg non-Lewis 0.03255 ( 0.040% of 82) ================== ============================ Total non-Lewis 0.47996 ( 0.585% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97457) BD ( 1)Al 1 -Cl 2 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 -0.4986 -0.0369 ( 84.25%) 0.9179*Cl 2 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 0.5099 -0.0090 2. (1.97457) BD ( 1)Al 1 -Cl 3 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 0.4986 0.0369 ( 84.25%) 0.9179*Cl 3 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.5099 0.0090 3. (1.97457) BD ( 1)Al 1 -Cl 4 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 0.4986 0.0369 ( 84.25%) 0.9179*Cl 4 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 -0.5099 0.0090 4. (1.97457) BD ( 1)Al 1 -Cl 5 ( 15.75%) 0.3969*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 -0.4986 -0.0369 ( 84.25%) 0.9179*Cl 5 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 0.5099 -0.0090 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. (1.99997) 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. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99991) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 12. (1.99999) CR ( 3)Cl 2 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 13. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 15. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99991) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 17. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 4)Cl 3 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 19. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 20. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99991) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 22. (1.99999) CR ( 3)Cl 4 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 23. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99991) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 27. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 4)Cl 5 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 29. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 30. (1.98851) LP ( 1)Cl 2 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0000 0.0000 0.0000 0.0001 0.3824 -0.0001 0.0001 0.2705 -0.0001 31. (1.95854) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.95853) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5773 -0.0030 0.0000 0.8165 0.0042 33. (1.98851) LP ( 1)Cl 3 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0001 0.3824 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.2705 0.0001 34. (1.95854) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 35. (1.95853) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.5773 0.0030 0.0000 0.0000 0.0000 0.0000 0.8165 0.0042 36. (1.98851) LP ( 1)Cl 4 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 0.0000 0.0000 0.0000 -0.0001 -0.3824 0.0001 0.0001 0.2705 -0.0001 37. (1.95854) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.95853) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.5773 0.0030 0.0000 0.8165 0.0042 39. (1.98851) LP ( 1)Cl 5 s( 78.06%)p 0.28( 21.94%) 0.0000 -0.0002 0.8835 -0.0066 -0.0001 -0.3824 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.2705 0.0001 40. (1.95854) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0051 0.0000 0.0000 0.0000 41. (1.95853) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.5773 -0.0030 0.0000 0.0000 0.0000 0.0000 0.8165 0.0042 42. (0.00879) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0738 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (0.00879) 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 -0.0738 0.9973 0.0000 0.0000 0.0000 44. (0.00879) 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 -0.0738 0.9973 45. (0.00064) RY*( 4)Al 1 s(100.00%) 0.0000 0.0000 -0.0038 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00113) RY*( 1)Cl 2 s( 52.75%)p 0.90( 47.25%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0000 0.0000 0.0000 0.0010 -0.5612 0.0000 0.0007 -0.3969 47. (0.00010) RY*( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (0.00010) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0030 -0.5772 0.0000 -0.0042 0.8166 49. (0.00004) RY*( 4)Cl 2 s( 47.24%)p 1.12( 52.76%) 50. (0.00113) RY*( 1)Cl 3 s( 52.75%)p 0.90( 47.25%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0010 -0.5612 0.0000 0.0000 0.0000 0.0000 -0.0007 0.3969 51. (0.00010) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 52. (0.00010) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0030 -0.5772 0.0000 0.0000 0.0000 0.0000 0.0042 -0.8166 53. (0.00004) RY*( 4)Cl 3 s( 47.24%)p 1.12( 52.76%) 54. (0.00113) RY*( 1)Cl 4 s( 52.75%)p 0.90( 47.25%) 0.0000 0.0000 0.0046 0.7263 0.0000 0.0000 0.0000 0.0000 -0.0010 0.5612 0.0000 0.0007 -0.3969 55. (0.00010) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (0.00010) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0030 0.5772 0.0000 -0.0042 0.8166 57. (0.00004) RY*( 4)Cl 4 s( 47.24%)p 1.12( 52.76%) 58. (0.00113) RY*( 1)Cl 5 s( 52.75%)p 0.90( 47.25%) 0.0000 0.0000 0.0046 0.7263 0.0000 -0.0010 0.5612 0.0000 0.0000 0.0000 0.0000 -0.0007 0.3969 59. (0.00010) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0051 1.0000 0.0000 0.0000 0.0000 60. (0.00010) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0030 0.5772 0.0000 0.0000 0.0000 0.0000 0.0042 -0.8166 61. (0.00004) RY*( 4)Cl 5 s( 47.24%)p 1.12( 52.76%) 62. (0.11185) BD*( 1)Al 1 -Cl 2 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 -0.4986 -0.0369 ( 15.75%) -0.3969*Cl 2 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 0.5099 -0.0090 63. (0.11185) BD*( 1)Al 1 -Cl 3 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 -0.5000 -0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 0.4986 0.0369 ( 15.75%) -0.3969*Cl 3 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 -0.4684 -0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 -0.5099 0.0090 64. (0.11185) BD*( 1)Al 1 -Cl 4 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 0.0000 0.0000 0.0000 -0.7052 -0.0522 0.0000 0.4986 0.0369 ( 15.75%) -0.3969*Cl 4 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.0000 0.0000 0.0000 0.7212 -0.0127 0.0000 -0.5099 0.0090 65. (0.11185) BD*( 1)Al 1 -Cl 5 ( 84.25%) 0.9179*Al 1 s( 25.00%)p 3.00( 75.00%) 0.0000 0.0000 0.5000 0.0019 0.0000 -0.7052 -0.0522 0.0000 0.0000 0.0000 0.0000 -0.4986 -0.0369 ( 15.75%) -0.3969*Cl 5 s( 21.96%)p 3.55( 78.04%) 0.0000 0.0000 0.4684 0.0132 0.0000 0.7212 -0.0127 0.0000 0.0000 0.0000 0.0000 0.5099 -0.0090 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 ======================================================================================== 31. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 3)Cl 2 -- -- 35.3 270.0 -- -- -- -- 34. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 35. LP ( 3)Cl 3 -- -- 35.3 0.0 -- -- -- -- 37. LP ( 2)Cl 4 -- -- 90.0 0.0 -- -- -- -- 38. LP ( 3)Cl 4 -- -- 35.3 90.0 -- -- -- -- 40. LP ( 2)Cl 5 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 3)Cl 5 -- -- 35.3 180.0 -- -- -- -- 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 -Cl 2 / 43. RY*( 2)Al 1 0.57 0.78 0.019 1. BD ( 1)Al 1 -Cl 2 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 1. BD ( 1)Al 1 -Cl 2 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 1. BD ( 1)Al 1 -Cl 2 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 42. RY*( 1)Al 1 0.57 0.78 0.019 2. BD ( 1)Al 1 -Cl 3 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 2. BD ( 1)Al 1 -Cl 3 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 43. RY*( 2)Al 1 0.57 0.78 0.019 3. BD ( 1)Al 1 -Cl 4 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 3. BD ( 1)Al 1 -Cl 4 / 65. BD*( 1)Al 1 -Cl 5 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 42. RY*( 1)Al 1 0.57 0.78 0.019 4. BD ( 1)Al 1 -Cl 5 / 62. BD*( 1)Al 1 -Cl 2 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 63. BD*( 1)Al 1 -Cl 3 1.66 0.66 0.030 4. BD ( 1)Al 1 -Cl 5 / 64. BD*( 1)Al 1 -Cl 4 1.66 0.66 0.030 11. CR ( 2)Cl 2 / 43. RY*( 2)Al 1 1.08 9.82 0.092 11. CR ( 2)Cl 2 / 44. RY*( 3)Al 1 0.54 9.82 0.065 16. CR ( 2)Cl 3 / 42. RY*( 1)Al 1 1.08 9.82 0.092 16. CR ( 2)Cl 3 / 44. RY*( 3)Al 1 0.54 9.82 0.065 21. CR ( 2)Cl 4 / 43. RY*( 2)Al 1 1.08 9.82 0.092 21. CR ( 2)Cl 4 / 44. RY*( 3)Al 1 0.54 9.82 0.065 26. CR ( 2)Cl 5 / 42. RY*( 1)Al 1 1.08 9.82 0.092 26. CR ( 2)Cl 5 / 44. RY*( 3)Al 1 0.54 9.82 0.065 30. LP ( 1)Cl 2 / 43. RY*( 2)Al 1 2.05 1.05 0.042 30. LP ( 1)Cl 2 / 44. RY*( 3)Al 1 1.03 1.05 0.029 31. LP ( 2)Cl 2 / 63. BD*( 1)Al 1 -Cl 3 5.00 0.35 0.038 31. LP ( 2)Cl 2 / 65. BD*( 1)Al 1 -Cl 5 5.00 0.35 0.038 32. LP ( 3)Cl 2 / 63. BD*( 1)Al 1 -Cl 3 1.67 0.35 0.022 32. LP ( 3)Cl 2 / 64. BD*( 1)Al 1 -Cl 4 6.67 0.35 0.044 32. LP ( 3)Cl 2 / 65. BD*( 1)Al 1 -Cl 5 1.67 0.35 0.022 33. LP ( 1)Cl 3 / 42. RY*( 1)Al 1 2.05 1.05 0.042 33. LP ( 1)Cl 3 / 44. RY*( 3)Al 1 1.03 1.05 0.029 34. LP ( 2)Cl 3 / 62. BD*( 1)Al 1 -Cl 2 5.00 0.35 0.038 34. LP ( 2)Cl 3 / 64. BD*( 1)Al 1 -Cl 4 5.00 0.35 0.038 35. LP ( 3)Cl 3 / 62. BD*( 1)Al 1 -Cl 2 1.67 0.35 0.022 35. LP ( 3)Cl 3 / 64. BD*( 1)Al 1 -Cl 4 1.67 0.35 0.022 35. LP ( 3)Cl 3 / 65. BD*( 1)Al 1 -Cl 5 6.67 0.35 0.044 36. LP ( 1)Cl 4 / 43. RY*( 2)Al 1 2.05 1.05 0.042 36. LP ( 1)Cl 4 / 44. RY*( 3)Al 1 1.03 1.05 0.029 37. LP ( 2)Cl 4 / 63. BD*( 1)Al 1 -Cl 3 5.00 0.35 0.038 37. LP ( 2)Cl 4 / 65. BD*( 1)Al 1 -Cl 5 5.00 0.35 0.038 38. LP ( 3)Cl 4 / 62. BD*( 1)Al 1 -Cl 2 6.67 0.35 0.044 38. LP ( 3)Cl 4 / 63. BD*( 1)Al 1 -Cl 3 1.67 0.35 0.022 38. LP ( 3)Cl 4 / 65. BD*( 1)Al 1 -Cl 5 1.67 0.35 0.022 39. LP ( 1)Cl 5 / 42. RY*( 1)Al 1 2.05 1.05 0.042 39. LP ( 1)Cl 5 / 44. RY*( 3)Al 1 1.03 1.05 0.029 40. LP ( 2)Cl 5 / 62. BD*( 1)Al 1 -Cl 2 5.00 0.35 0.038 40. LP ( 2)Cl 5 / 64. BD*( 1)Al 1 -Cl 4 5.00 0.35 0.038 41. LP ( 3)Cl 5 / 62. BD*( 1)Al 1 -Cl 2 1.67 0.35 0.022 41. LP ( 3)Cl 5 / 63. BD*( 1)Al 1 -Cl 3 6.67 0.35 0.044 41. LP ( 3)Cl 5 / 64. BD*( 1)Al 1 -Cl 4 1.67 0.35 0.022 62. BD*( 1)Al 1 -Cl 2 / 43. RY*( 2)Al 1 0.72 0.12 0.034 62. BD*( 1)Al 1 -Cl 2 / 46. RY*( 1)Cl 2 0.79 0.60 0.082 63. BD*( 1)Al 1 -Cl 3 / 42. RY*( 1)Al 1 0.72 0.12 0.034 63. BD*( 1)Al 1 -Cl 3 / 50. RY*( 1)Cl 3 0.79 0.60 0.082 64. BD*( 1)Al 1 -Cl 4 / 43. RY*( 2)Al 1 0.72 0.12 0.034 64. BD*( 1)Al 1 -Cl 4 / 54. RY*( 1)Cl 4 0.79 0.60 0.082 65. BD*( 1)Al 1 -Cl 5 / 42. RY*( 1)Al 1 0.72 0.12 0.034 65. BD*( 1)Al 1 -Cl 5 / 58. RY*( 1)Cl 5 0.79 0.60 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (AlCl4) 1. BD ( 1)Al 1 -Cl 2 1.97457 -0.47634 63(g),64(g),65(g),43(g) 2. BD ( 1)Al 1 -Cl 3 1.97457 -0.47634 62(g),64(g),65(g),42(g) 3. BD ( 1)Al 1 -Cl 4 1.97457 -0.47634 62(g),63(g),65(g),43(g) 4. BD ( 1)Al 1 -Cl 5 1.97457 -0.47634 62(g),63(g),64(g),42(g) 5. CR ( 1)Al 1 2.00000 -54.23678 6. CR ( 2)Al 1 1.99997 -5.84751 7. CR ( 3)Al 1 2.00000 -2.65066 8. CR ( 4)Al 1 2.00000 -2.65066 9. CR ( 5)Al 1 2.00000 -2.65066 10. CR ( 1)Cl 2 2.00000 -100.80796 11. CR ( 2)Cl 2 1.99991 -9.52035 43(v),44(v) 12. CR ( 3)Cl 2 1.99999 -7.04677 13. CR ( 4)Cl 2 1.99998 -7.05065 14. CR ( 5)Cl 2 1.99999 -7.04871 15. CR ( 1)Cl 3 2.00000 -100.80796 16. CR ( 2)Cl 3 1.99991 -9.52035 42(v),44(v) 17. CR ( 3)Cl 3 1.99998 -7.05065 18. CR ( 4)Cl 3 1.99999 -7.04677 19. CR ( 5)Cl 3 1.99999 -7.04871 20. CR ( 1)Cl 4 2.00000 -100.80796 21. CR ( 2)Cl 4 1.99991 -9.52035 43(v),44(v) 22. CR ( 3)Cl 4 1.99999 -7.04677 23. CR ( 4)Cl 4 1.99998 -7.05065 24. CR ( 5)Cl 4 1.99999 -7.04871 25. CR ( 1)Cl 5 2.00000 -100.80796 26. CR ( 2)Cl 5 1.99991 -9.52035 42(v),44(v) 27. CR ( 3)Cl 5 1.99998 -7.05065 28. CR ( 4)Cl 5 1.99999 -7.04677 29. CR ( 5)Cl 5 1.99999 -7.04871 30. LP ( 1)Cl 2 1.98851 -0.75423 43(v),44(v) 31. LP ( 2)Cl 2 1.95854 -0.17107 63(v),65(v) 32. LP ( 3)Cl 2 1.95853 -0.17106 64(v),63(v),65(v) 33. LP ( 1)Cl 3 1.98851 -0.75423 42(v),44(v) 34. LP ( 2)Cl 3 1.95854 -0.17107 62(v),64(v) 35. LP ( 3)Cl 3 1.95853 -0.17106 65(v),62(v),64(v) 36. LP ( 1)Cl 4 1.98851 -0.75423 43(v),44(v) 37. LP ( 2)Cl 4 1.95854 -0.17107 63(v),65(v) 38. LP ( 3)Cl 4 1.95853 -0.17106 62(v),63(v),65(v) 39. LP ( 1)Cl 5 1.98851 -0.75423 42(v),44(v) 40. LP ( 2)Cl 5 1.95854 -0.17107 62(v),64(v) 41. LP ( 3)Cl 5 1.95853 -0.17106 63(v),62(v),64(v) 42. RY*( 1)Al 1 0.00879 0.30030 43. RY*( 2)Al 1 0.00879 0.30030 44. RY*( 3)Al 1 0.00879 0.30030 45. RY*( 4)Al 1 0.00064 0.25442 46. RY*( 1)Cl 2 0.00113 0.78050 47. RY*( 2)Cl 2 0.00010 0.65854 48. RY*( 3)Cl 2 0.00010 0.65853 49. RY*( 4)Cl 2 0.00004 0.60783 50. RY*( 1)Cl 3 0.00113 0.78050 51. RY*( 2)Cl 3 0.00010 0.65854 52. RY*( 3)Cl 3 0.00010 0.65853 53. RY*( 4)Cl 3 0.00004 0.60783 54. RY*( 1)Cl 4 0.00113 0.78050 55. RY*( 2)Cl 4 0.00010 0.65854 56. RY*( 3)Cl 4 0.00010 0.65853 57. RY*( 4)Cl 4 0.00004 0.60783 58. RY*( 1)Cl 5 0.00113 0.78050 59. RY*( 2)Cl 5 0.00010 0.65854 60. RY*( 3)Cl 5 0.00010 0.65853 61. RY*( 4)Cl 5 0.00004 0.60783 62. BD*( 1)Al 1 -Cl 2 0.11185 0.18217 63(g),64(g),65(g),46(g) 43(g) 63. BD*( 1)Al 1 -Cl 3 0.11185 0.18217 62(g),65(g),64(g),50(g) 42(g) 64. BD*( 1)Al 1 -Cl 4 0.11185 0.18217 65(g),62(g),63(g),54(g) 43(g) 65. BD*( 1)Al 1 -Cl 5 0.11185 0.18217 64(g),63(g),62(g),58(g) 42(g) ------------------------------- Total Lewis 81.52004 ( 99.4147%) Valence non-Lewis 0.44740 ( 0.5456%) Rydberg non-Lewis 0.03255 ( 0.0397%) ------------------------------- Total unit 1 82.00000 (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 --- -6.4472 -6.4472 0.0007 0.0008 0.0048 1.8586 Low frequencies --- 100.5227 100.6714 161.0969 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 B1 A1 E Frequencies -- 100.5227 100.6714 161.0968 Red. masses -- 34.9689 34.9689 33.4416 Frc consts -- 0.2082 0.2088 0.5113 IR Inten -- 0.0000 0.0000 12.7357 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 -0.44 -0.03 0.00 2 17 0.50 0.00 0.00 0.00 -0.29 0.41 0.40 -0.02 -0.03 3 17 0.00 0.50 0.00 -0.29 0.00 -0.41 -0.23 0.03 0.44 4 17 -0.50 0.00 0.00 0.00 0.29 0.41 0.40 -0.02 0.03 5 17 0.00 -0.50 0.00 0.29 0.00 -0.41 -0.23 0.03 -0.44 4 5 6 E B2 A1 Frequencies -- 161.0968 161.4113 304.2746 Red. masses -- 33.4416 33.4455 34.9689 Frc consts -- 0.5113 0.5134 1.9075 IR Inten -- 12.7357 12.6704 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.44 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 2 17 0.03 0.23 0.44 0.00 -0.44 0.08 0.00 0.41 0.29 3 17 -0.02 -0.40 0.03 0.44 0.00 0.08 0.41 0.00 -0.29 4 17 0.03 0.23 -0.44 0.00 0.44 0.08 0.00 -0.41 0.29 5 17 -0.02 -0.40 -0.03 -0.44 0.00 0.08 -0.41 0.00 -0.29 7 8 9 E E B2 Frequencies -- 470.3287 470.3287 470.5671 Red. masses -- 29.0804 29.0804 29.0774 Frc consts -- 3.7901 3.7901 3.7936 IR Inten -- 166.5030 166.5030 166.4941 Atom AN X Y Z X Y Z X Y Z 1 13 0.83 0.21 0.00 -0.21 0.83 0.00 0.00 0.00 0.86 2 17 -0.03 -0.07 -0.05 0.01 -0.29 -0.19 0.00 -0.20 -0.17 3 17 -0.29 -0.01 0.19 0.07 -0.03 -0.05 0.20 0.00 -0.17 4 17 -0.03 -0.07 0.05 0.01 -0.29 0.19 0.00 0.20 -0.17 5 17 -0.29 -0.01 -0.19 0.07 -0.03 0.05 -0.20 0.00 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Molecular mass: 166.85695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1688.929091688.929091689.06133 X 0.84615 -0.53295 0.00000 Y 0.53295 0.84615 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05128 0.05128 0.05128 Rotational constants (GHZ): 1.06857 1.06857 1.06849 Zero-point vibrational energy 14357.0 (Joules/Mol) 3.43140 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 144.63 144.84 231.78 231.78 232.23 (Kelvin) 437.78 676.70 676.70 677.04 Zero-point correction= 0.005468 (Hartree/Particle) Thermal correction to Energy= 0.012796 Thermal correction to Enthalpy= 0.013740 Thermal correction to Gibbs Free Energy= -0.027378 Sum of electronic and zero-point Energies= -2083.524139 Sum of electronic and thermal Energies= -2083.516811 Sum of electronic and thermal Enthalpies= -2083.515867 Sum of electronic and thermal Free Energies= -2083.556985 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.029 21.141 86.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.244 Rotational 0.889 2.981 27.201 Vibrational 6.252 15.180 18.095 Vibration 1 0.604 1.949 3.444 Vibration 2 0.604 1.949 3.441 Vibration 3 0.622 1.890 2.537 Vibration 4 0.622 1.890 2.537 Vibration 5 0.622 1.890 2.533 Vibration 6 0.695 1.666 1.393 Vibration 7 0.827 1.316 0.737 Vibration 8 0.827 1.316 0.737 Vibration 9 0.828 1.315 0.736 Q Log10(Q) Ln(Q) Total Bot 0.391776D+13 12.593038 28.996542 Total V=0 0.128312D+16 15.108268 34.788072 Vib (Bot) 0.235422D+00 -0.628154 -1.446378 Vib (Bot) 1 0.204140D+01 0.309928 0.713636 Vib (Bot) 2 0.203833D+01 0.309274 0.712129 Vib (Bot) 3 0.125451D+01 0.098473 0.226743 Vib (Bot) 4 0.125451D+01 0.098473 0.226743 Vib (Bot) 5 0.125194D+01 0.097584 0.224696 Vib (Bot) 6 0.623505D+00 -0.205160 -0.472398 Vib (Bot) 7 0.358531D+00 -0.445473 -1.025740 Vib (Bot) 8 0.358531D+00 -0.445473 -1.025740 Vib (Bot) 9 0.358278D+00 -0.445780 -1.026447 Vib (V=0) 0.771038D+02 1.887076 4.345152 Vib (V=0) 1 0.260174D+01 0.415264 0.956181 Vib (V=0) 2 0.259875D+01 0.414765 0.955032 Vib (V=0) 3 0.185048D+01 0.267284 0.615444 Vib (V=0) 4 0.185048D+01 0.267284 0.615444 Vib (V=0) 5 0.184809D+01 0.266724 0.614155 Vib (V=0) 6 0.129922D+01 0.113684 0.261767 Vib (V=0) 7 0.111526D+01 0.047376 0.109087 Vib (V=0) 8 0.111526D+01 0.047376 0.109087 Vib (V=0) 9 0.111511D+01 0.047318 0.108955 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.847172D+08 7.927972 18.254829 Rotational 0.196436D+06 5.293221 12.188091 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000710 -0.000001249 3 17 0.000000710 0.000000000 0.000001249 4 17 0.000000000 -0.000000710 -0.000001249 5 17 -0.000000710 0.000000000 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001249 RMS 0.000000742 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 0.15859 Y1 0.00000 0.15859 Z1 0.00000 0.00000 0.15884 X2 -0.01118 0.00000 0.00000 0.00926 Y2 0.00000 -0.06811 -0.04025 0.00000 0.07640 Z2 0.00000 -0.04027 -0.03971 0.00000 0.04748 X3 -0.06811 0.00000 0.04025 -0.00033 0.00105 Y3 0.00000 -0.01118 0.00000 0.00334 -0.00033 Z3 0.04027 0.00000 -0.03971 0.00442 -0.00280 X4 -0.01118 0.00000 0.00000 0.00257 0.00000 Y4 0.00000 -0.06811 0.04025 0.00000 -0.00763 Z4 0.00000 0.04027 -0.03971 0.00000 -0.00163 X5 -0.06811 0.00000 -0.04025 -0.00033 -0.00105 Y5 0.00000 -0.01118 0.00000 -0.00334 -0.00033 Z5 -0.04027 0.00000 -0.03971 -0.00442 -0.00280 Z2 X3 Y3 Z3 X4 Z2 0.04282 X3 0.00280 0.07640 Y3 -0.00442 0.00000 0.00926 Z3 -0.00252 -0.04748 0.00000 0.04282 X4 0.00000 -0.00033 -0.00334 0.00442 0.00926 Y4 0.00163 -0.00105 -0.00033 0.00280 0.00000 Z4 0.00193 0.00280 0.00442 -0.00252 0.00000 X5 -0.00280 -0.00763 0.00000 -0.00163 -0.00033 Y5 -0.00442 0.00000 0.00257 0.00000 0.00334 Z5 -0.00252 0.00163 0.00000 0.00193 -0.00442 Y4 Z4 X5 Y5 Z5 Y4 0.07640 Z4 -0.04748 0.04282 X5 0.00105 -0.00280 0.07640 Y5 -0.00033 0.00442 0.00000 0.00926 Z5 0.00280 -0.00252 0.04748 0.00000 0.04282 ITU= 0 Eigenvalues --- 0.01337 0.01341 0.03286 0.03286 0.03299 Eigenvalues --- 0.12252 0.24675 0.24675 0.24698 Angle between quadratic step and forces= 5.03 degrees. ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.90D-29 for atom 1. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.47498 0.00000 0.00000 0.00006 0.00006 3.47504 Z2 2.45699 0.00000 0.00000 -0.00009 -0.00009 2.45690 X3 3.47498 0.00000 0.00000 0.00006 0.00006 3.47504 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 -2.45699 0.00000 0.00000 0.00009 0.00009 -2.45690 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.47498 0.00000 0.00000 -0.00006 -0.00006 -3.47504 Z4 2.45699 0.00000 0.00000 -0.00009 -0.00009 2.45690 X5 -3.47498 0.00000 0.00000 -0.00006 -0.00006 -3.47504 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -2.45699 0.00000 0.00000 0.00009 0.00009 -2.45690 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.053019D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP26|Freq|RB3LYP|6-31G|Al1Cl4(1-)|BW08|11-Mar-2011|0||# freq b3lyp/6-31g geom=connectivity pop=(full,nbo)||AlCl4-freq||-1,1|A l,0.,0.,0.|Cl,0.,1.838879,1.300182|Cl,1.838879,0.,-1.300182|Cl,0.,-1.8 38879,1.300182|Cl,-1.838879,0.,-1.300182||Version=IA32W-G09RevB.01|Sta te=1-A1|HF=-2083.529607|RMSD=8.268e-009|RMSF=7.421e-007|ZeroPoint=0.00 54683|Thermal=0.0127957|Dipole=0.,0.,0.|DipoleDeriv=1.8469189,0.,0.,0. ,1.8469189,0.,0.,0.,1.8464955,-0.5568718,0.,0.,0.,-0.8665877,-0.218908 7,0.,-0.2188483,-0.7116239,-0.8665877,0.,0.2189087,0.,-0.5568718,0.,0. 2188483,0.,-0.7116239,-0.5568718,0.,0.,0.,-0.8665877,0.2189087,0.,0.21 88483,-0.7116239,-0.8665877,0.,-0.2189087,0.,-0.5568718,0.,-0.2188483, 0.,-0.7116239|Polar=56.5219447,0.,56.5219447,0.,0.,56.5110059|PG=D02D [O(Al1),2SGD(Cl2)]|NImag=0||0.15858922,0.,0.15858922,0.,0.,0.15884336, -0.01118033,0.,0.,0.00926203,0.,-0.06811428,-0.04024858,0.,0.07640375, 0.,-0.04027082,-0.03971084,0.,0.04747606,0.04281654,-0.06811428,0.,0.0 4024858,-0.00032769,0.00105184,0.00279705,0.07640375,0.,-0.01118033,0. ,0.00334189,-0.00032769,-0.00441931,0.,0.00926203,0.04027082,0.,-0.039 71084,0.00441931,-0.00279705,-0.00251964,-0.04747606,0.,0.04281654,-0. 01118033,0.,0.,0.00257368,0.,0.,-0.00032769,-0.00334189,0.00441931,0.0 0926203,0.,-0.06811428,0.04024858,0.,-0.00763410,0.00163338,-0.0010518 4,-0.00032769,0.00279705,0.,0.07640375,0.,0.04027082,-0.03971084,0.,-0 .00163338,0.00193358,0.00279705,0.00441931,-0.00251964,0.,-0.04747606, 0.04281654,-0.06811428,0.,-0.04024858,-0.00032769,-0.00105184,-0.00279 705,-0.00763410,0.,-0.00163338,-0.00032769,0.00105184,-0.00279705,0.07 640375,0.,-0.01118033,0.,-0.00334189,-0.00032769,-0.00441931,0.,0.0025 7368,0.,0.00334189,-0.00032769,0.00441931,0.,0.00926203,-0.04027082,0. ,-0.03971084,-0.00441931,-0.00279705,-0.00251964,0.00163338,0.,0.00193 358,-0.00441931,0.00279705,-0.00251964,0.04747606,0.,0.04281654||0.,0. ,0.,0.,-0.00000071,0.00000125,-0.00000071,0.,-0.00000125,0.,0.00000071 ,0.00000125,0.00000071,0.,-0.00000125|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 14:53:40 2011.