Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7780. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\ANGUS_transAl2Br2Cl4_freq.ch k Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- trans frequency and MOs ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.61379 0. Cl -1.85818 2.58559 0. Al 0. -1.61379 0. Cl 1.85818 -2.58559 0. Cl 0. 0. 1.63495 Cl 0. 0. -1.63495 Br 1.93719 2.7158 0. Br -1.93719 -2.7158 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 0.000000 1.613790 0.000000 2 17 0 -1.858184 2.585585 0.000000 3 13 0 0.000000 -1.613790 0.000000 4 17 0 1.858184 -2.585585 0.000000 5 17 0 0.000000 0.000000 1.634952 6 17 0 0.000000 0.000000 -1.634952 7 35 0 1.937190 2.715795 0.000000 8 35 0 -1.937190 -2.715795 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.096958 0.000000 3 Al 3.227580 4.592123 0.000000 4 Cl 4.592123 6.368076 2.096958 0.000000 5 Cl 2.297256 3.579269 2.297256 3.579269 0.000000 6 Cl 2.297256 3.579269 2.297256 3.579269 3.269904 7 Br 2.228704 3.797607 4.743207 5.301969 3.715012 8 Br 4.743207 5.301969 2.228704 3.797607 3.715012 6 7 8 6 Cl 0.000000 7 Br 3.715012 0.000000 8 Br 3.715012 6.671806 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.613790 0.000000 2 17 0 -1.858184 2.585585 0.000000 3 13 0 0.000000 -1.613790 0.000000 4 17 0 1.858184 -2.585585 0.000000 5 17 0 0.000000 0.000000 1.634952 6 17 0 0.000000 0.000000 -1.634952 7 35 0 1.937190 2.715795 0.000000 8 35 0 -1.937190 -2.715795 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251795 0.2327284 0.1939277 Standard basis: 6-31G(d,p) (6D, 7F) There are 61 symmetry adapted cartesian basis functions of AG symmetry. There are 26 symmetry adapted cartesian basis functions of BG symmetry. There are 29 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 61 symmetry adapted basis functions of AG symmetry. There are 26 symmetry adapted basis functions of BG symmetry. There are 29 symmetry adapted basis functions of AU symmetry. There are 58 symmetry adapted basis functions of BU symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1673.8678200027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.80D-04 NBF= 61 26 29 58 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 61 26 29 58 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AU) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BG) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (AU) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=145609402. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53758208 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14163885D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 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 symmetry-blocked form, NReq=145500504. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.03D-14 6.67D-09 XBig12= 1.10D+02 4.19D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.03D-14 6.67D-09 XBig12= 1.22D+01 7.33D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 4.85D-01 1.79D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 3.30D-02 3.62D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 2.49D-04 2.70D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 2.38D-06 2.84D-04. 13 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 1.39D-08 2.13D-05. 4 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 5.63D-11 1.03D-06. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 1.66D-13 7.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 110 with 15 vectors. Isotropic polarizability for W= 0.000000 110.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.92848-482.92838-101.60401-101.60401-101.55036 Alpha occ. eigenvalues -- -101.55036 -61.89138 -61.89043 -56.40779 -56.40777 Alpha occ. eigenvalues -- -56.40601 -56.40593 -56.40592 -56.40590 -56.16934 Alpha occ. eigenvalues -- -56.16933 -9.52441 -9.52439 -9.46898 -9.46897 Alpha occ. eigenvalues -- -8.60037 -8.60008 -7.28314 -7.28311 -7.28240 Alpha occ. eigenvalues -- -7.28240 -7.27890 -7.27886 -7.22935 -7.22935 Alpha occ. eigenvalues -- -7.22472 -7.22472 -7.22453 -7.22452 -6.54923 Alpha occ. eigenvalues -- -6.54923 -6.54261 -6.54261 -6.54236 -6.54236 Alpha occ. eigenvalues -- -4.24706 -4.24705 -2.80160 -2.80160 -2.80082 Alpha occ. eigenvalues -- -2.80078 -2.79892 -2.79891 -2.66570 -2.66570 Alpha occ. eigenvalues -- -2.66374 -2.66374 -2.66355 -2.66355 -2.65825 Alpha occ. eigenvalues -- -2.65825 -2.65825 -2.65825 -0.90348 -0.88092 Alpha occ. eigenvalues -- -0.83154 -0.82967 -0.78310 -0.78209 -0.50477 Alpha occ. eigenvalues -- -0.50290 -0.45698 -0.42801 -0.42518 -0.40698 Alpha occ. eigenvalues -- -0.40373 -0.39511 -0.38832 -0.36980 -0.35123 Alpha occ. eigenvalues -- -0.34811 -0.34453 -0.34238 -0.32549 -0.31975 Alpha occ. eigenvalues -- -0.31966 -0.31759 Alpha virt. eigenvalues -- -0.05284 -0.03700 -0.02561 0.01778 0.02225 Alpha virt. eigenvalues -- 0.03211 0.03656 0.05694 0.08166 0.11839 Alpha virt. eigenvalues -- 0.12710 0.14902 0.15200 0.16799 0.17976 Alpha virt. eigenvalues -- 0.19316 0.26123 0.29489 0.29689 0.31336 Alpha virt. eigenvalues -- 0.31438 0.33152 0.33781 0.37022 0.37255 Alpha virt. eigenvalues -- 0.38294 0.39158 0.41083 0.42629 0.43979 Alpha virt. eigenvalues -- 0.44055 0.44179 0.44408 0.45640 0.46712 Alpha virt. eigenvalues -- 0.48428 0.50106 0.51964 0.52964 0.53431 Alpha virt. eigenvalues -- 0.53996 0.54812 0.54858 0.55710 0.57163 Alpha virt. eigenvalues -- 0.57753 0.58197 0.61006 0.61849 0.64350 Alpha virt. eigenvalues -- 0.64738 0.64999 0.65822 0.66278 0.67664 Alpha virt. eigenvalues -- 0.70529 0.71259 0.75557 0.80404 0.82439 Alpha virt. eigenvalues -- 0.85006 0.85298 0.85749 0.86489 0.86711 Alpha virt. eigenvalues -- 0.89145 0.91486 0.91728 0.95296 0.96072 Alpha virt. eigenvalues -- 0.96503 0.97376 1.00308 1.02788 1.09702 Alpha virt. eigenvalues -- 1.09739 1.10357 1.15226 1.25931 1.26491 Alpha virt. eigenvalues -- 1.67609 1.73000 2.04452 2.04999 4.20685 Alpha virt. eigenvalues -- 4.24357 4.26278 4.28553 8.73614 8.79122 Alpha virt. eigenvalues -- 75.74038 76.80151 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (AU)--O (AG)--O Eigenvalues -- -482.92848-482.92838-101.60401-101.60401-101.55036 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 3 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S -0.00033 -0.00028 -0.00004 0.00000 0.00010 7 3PX 0.00001 0.00000 0.00000 0.00000 -0.00005 8 3PY 0.00014 -0.00004 -0.00007 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 10 4S 0.00227 0.00265 -0.00015 0.00000 -0.00017 11 4PX 0.00254 0.00120 0.00000 0.00000 0.00021 12 4PY 0.00044 0.00020 0.00004 0.00000 -0.00003 13 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 14 5XX -0.00001 -0.00005 -0.00002 0.00000 0.00000 15 5YY 0.00006 0.00008 0.00007 0.00000 -0.00002 16 5ZZ 0.00008 0.00006 0.00007 0.00000 -0.00004 17 5XY -0.00005 -0.00007 0.00000 0.00000 -0.00003 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00009 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.70428 21 2S -0.00003 0.00001 0.00000 0.00000 0.01072 22 2PX 0.00000 -0.00001 0.00000 0.00000 0.00003 23 2PY -0.00001 -0.00002 0.00000 0.00000 -0.00002 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00003 0.00003 -0.00001 0.00000 -0.01489 26 3PX 0.00003 0.00004 0.00001 0.00000 -0.00004 27 3PY 0.00004 0.00009 -0.00001 0.00000 0.00002 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00060 -0.00017 0.00003 0.00000 0.00134 30 4PX -0.00020 -0.00027 0.00001 0.00000 0.00004 31 4PY -0.00023 -0.00021 0.00001 0.00000 -0.00004 32 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 33 5XX -0.00010 -0.00003 0.00001 0.00000 0.00531 34 5YY -0.00005 0.00003 0.00001 0.00000 0.00532 35 5ZZ -0.00006 -0.00001 0.00001 0.00000 0.00532 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 3 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 40 2S 0.00003 0.00000 -0.00002 0.00000 -0.00001 41 2PX -0.00001 0.00001 0.00000 0.00000 0.00000 42 2PY 0.00001 0.00001 -0.00002 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 44 3S -0.00033 0.00028 -0.00004 0.00000 0.00010 45 3PX -0.00001 0.00000 0.00000 0.00000 0.00005 46 3PY -0.00014 -0.00004 0.00007 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00009 0.00000 48 4S 0.00227 -0.00265 -0.00015 0.00000 -0.00017 49 4PX -0.00254 0.00120 0.00000 0.00000 -0.00021 50 4PY -0.00044 0.00020 -0.00004 0.00000 0.00003 51 4PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 52 5XX -0.00001 0.00005 -0.00002 0.00000 0.00000 53 5YY 0.00006 -0.00008 0.00007 0.00000 -0.00002 54 5ZZ 0.00008 -0.00006 0.00007 0.00000 -0.00004 55 5XY -0.00005 0.00007 0.00000 0.00000 -0.00003 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00009 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.70428 59 2S -0.00003 -0.00001 0.00000 0.00000 0.01072 60 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00003 61 2PY 0.00001 -0.00002 0.00000 0.00000 0.00002 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S -0.00003 -0.00003 -0.00001 0.00000 -0.01489 64 3PX -0.00003 0.00004 -0.00001 0.00000 0.00004 65 3PY -0.00004 0.00009 0.00001 0.00000 -0.00002 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4S 0.00060 0.00017 0.00003 0.00000 0.00134 68 4PX 0.00020 -0.00027 -0.00001 0.00000 -0.00004 69 4PY 0.00023 -0.00021 -0.00001 0.00000 0.00004 70 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 71 5XX 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1S 1.99864 59 2S 1.98843 60 2PX 1.99037 61 2PY 1.99128 62 2PZ 1.99172 63 3S 1.45722 64 3PX 1.14934 65 3PY 1.23693 66 3PZ 1.25896 67 4S 0.53763 68 4PX 0.43098 69 4PY 0.56006 70 4PZ 0.63806 71 5XX -0.00345 72 5YY -0.01675 73 5ZZ -0.02041 74 5XY 0.00428 75 5XZ 0.00157 76 5YZ 0.00052 77 5 Cl 1S 1.99865 78 2S 1.98851 79 2PX 1.99202 80 2PY 1.99011 81 2PZ 1.99083 82 3S 1.45639 83 3PX 1.30810 84 3PY 1.17181 85 3PZ 1.20244 86 4S 0.53769 87 4PX 0.61840 88 4PY 0.45219 89 4PZ 0.47664 90 5XX -0.02391 91 5YY -0.00393 92 5ZZ -0.00647 93 5XY 0.00073 94 5XZ 0.00166 95 5YZ 0.00702 96 6 Cl 1S 1.99865 97 2S 1.98851 98 2PX 1.99202 99 2PY 1.99011 100 2PZ 1.99083 101 3S 1.45639 102 3PX 1.30810 103 3PY 1.17181 104 3PZ 1.20244 105 4S 0.53769 106 4PX 0.61840 107 4PY 0.45219 108 4PZ 0.47664 109 5XX -0.02391 110 5YY -0.00393 111 5ZZ -0.00647 112 5XY 0.00073 113 5XZ 0.00166 114 5YZ 0.00702 115 7 Br 1S 2.00285 116 2S 2.19078 117 3S 0.73291 118 4S 1.66315 119 5S 1.19792 120 6S 0.70360 121 7PX 1.99693 122 7PY 1.99710 123 7PZ 1.99728 124 8PX 1.99265 125 8PY 1.99334 126 8PZ 1.99368 127 9PX 0.90535 128 9PY 0.97480 129 9PZ 0.99680 130 10PX 0.66967 131 10PY 0.79958 132 10PZ 0.89246 133 11XX 1.05585 134 11YY 1.05642 135 11ZZ 1.05673 136 11XY 1.99037 137 11XZ 1.99060 138 11YZ 1.99081 139 12XX 0.10222 140 12YY 0.08105 141 12ZZ 0.07272 142 12XY 0.01722 143 12XZ 0.01321 144 12YZ 0.01067 145 8 Br 1S 2.00285 146 2S 2.19078 147 3S 0.73291 148 4S 1.66315 149 5S 1.19792 150 6S 0.70360 151 7PX 1.99693 152 7PY 1.99710 153 7PZ 1.99728 154 8PX 1.99265 155 8PY 1.99334 156 8PZ 1.99368 157 9PX 0.90535 158 9PY 0.97480 159 9PZ 0.99680 160 10PX 0.66967 161 10PY 0.79958 162 10PZ 0.89246 163 11XX 1.05585 164 11YY 1.05642 165 11ZZ 1.05673 166 11XY 1.99037 167 11XZ 1.99060 168 11YZ 1.99081 169 12XX 0.10222 170 12YY 0.08105 171 12ZZ 0.07272 172 12XY 0.01722 173 12XZ 0.01321 174 12YZ 0.01067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273678 0.414118 -0.033374 -0.003740 0.197224 0.197224 2 Cl 0.414118 16.841072 -0.003740 -0.000004 -0.019289 -0.019289 3 Al -0.033374 -0.003740 11.273678 0.414118 0.197224 0.197224 4 Cl -0.003740 -0.000004 0.414118 16.841072 -0.019289 -0.019289 5 Cl 0.197224 -0.019289 0.197224 -0.019289 16.890755 -0.048675 6 Cl 0.197224 -0.019289 0.197224 -0.019289 -0.048675 16.890755 7 Br 0.465847 -0.017469 -0.003976 -0.000013 -0.019531 -0.019531 8 Br -0.003976 -0.000013 0.465847 -0.017469 -0.019531 -0.019531 7 8 1 Al 0.465847 -0.003976 2 Cl -0.017469 -0.000013 3 Al -0.003976 0.465847 4 Cl -0.000013 -0.017469 5 Cl -0.019531 -0.019531 6 Cl -0.019531 -0.019531 7 Br 34.733399 -0.000002 8 Br -0.000002 34.733399 Mulliken charges: 1 1 Al 0.492998 2 Cl -0.195388 3 Al 0.492998 4 Cl -0.195388 5 Cl -0.158887 6 Cl -0.158887 7 Br -0.138723 8 Br -0.138723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492998 2 Cl -0.195388 3 Al 0.492998 4 Cl -0.195388 5 Cl -0.158887 6 Cl -0.158887 7 Br -0.138723 8 Br -0.138723 APT charges: 1 1 Al 1.772842 2 Cl -0.580853 3 Al 1.772842 4 Cl -0.580853 5 Cl -0.708077 6 Cl -0.708077 7 Br -0.483912 8 Br -0.483912 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.772842 2 Cl -0.580853 3 Al 1.772842 4 Cl -0.580853 5 Cl -0.708077 6 Cl -0.708077 7 Br -0.483912 8 Br -0.483912 Electronic spatial extent (au): = 4835.9472 Charge= 0.0000 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= -117.3924 YY= -119.2120 ZZ= -108.9088 XY= 3.5693 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2213 YY= -4.0409 ZZ= 6.2622 XY= 3.5693 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1450.1622 YYYY= -3221.4317 ZZZZ= -523.9871 XXXY= -172.9841 XXXZ= 0.0000 YYYX= -167.0520 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -772.9256 XXZZ= -340.5933 YYZZ= -601.7354 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -69.6182 N-N= 1.673867820003D+03 E-N=-2.114387848871D+04 KE= 7.430279876647D+03 Symmetry AG KE= 3.181442645913D+03 Symmetry BG KE= 5.333247133222D+02 Symmetry AU KE= 8.111651055112D+02 Symmetry BU KE= 2.904347411901D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.928475 583.734362 2 (BU)--O -482.928375 583.707029 3 (AG)--O -101.604012 136.906390 4 (AU)--O -101.604012 136.906456 5 (AG)--O -101.550362 136.906809 6 (BU)--O -101.550362 136.906794 7 (AG)--O -61.891377 119.412130 8 (BU)--O -61.890431 119.462781 9 (AG)--O -56.407790 117.126851 10 (BU)--O -56.407770 117.127641 11 (BU)--O -56.406014 117.136839 12 (AG)--O -56.405930 117.140160 13 (BG)--O -56.405918 117.142990 14 (AU)--O -56.405903 117.143581 15 (BU)--O -56.169339 79.149916 16 (AG)--O -56.169332 79.150767 17 (AG)--O -9.524408 21.541650 18 (AU)--O -9.524386 21.542221 19 (AG)--O -9.468976 21.543774 20 (BU)--O -9.468967 21.544127 21 (AG)--O -8.600366 27.590845 22 (BU)--O -8.600077 27.598750 23 (BU)--O -7.283137 20.531588 24 (BG)--O -7.283113 20.536167 25 (AU)--O -7.282401 20.540266 26 (AG)--O -7.282397 20.542537 27 (BU)--O -7.278898 20.545010 28 (BG)--O -7.278865 20.550680 29 (BU)--O -7.229348 20.537689 30 (AG)--O -7.229346 20.537906 31 (BG)--O -7.224723 20.549358 32 (AU)--O -7.224721 20.549742 33 (BU)--O -7.224529 20.546751 34 (AG)--O -7.224521 20.548141 35 (AG)--O -6.549227 26.129579 36 (BU)--O -6.549226 26.129846 37 (BG)--O -6.542607 26.145156 38 (AU)--O -6.542606 26.145435 39 (BU)--O -6.542363 26.142576 40 (AG)--O -6.542357 26.144082 41 (BU)--O -4.247057 10.772394 42 (AG)--O -4.247054 10.773574 43 (BG)--O -2.801597 9.815819 44 (AU)--O -2.801595 9.815860 45 (AG)--O -2.800816 9.808019 46 (BU)--O -2.800780 9.807790 47 (AG)--O -2.798922 9.806526 48 (BU)--O -2.798914 9.808123 49 (AG)--O -2.665699 21.384342 50 (BU)--O -2.665699 21.384442 51 (BG)--O -2.663738 21.394536 52 (AU)--O -2.663738 21.394570 53 (BU)--O -2.663546 21.394098 54 (AG)--O -2.663545 21.394296 55 (BG)--O -2.658255 21.402996 56 (AU)--O -2.658254 21.403067 57 (BU)--O -2.658252 21.402936 58 (AG)--O -2.658252 21.403005 59 (AG)--O -0.903476 2.898006 60 (AU)--O -0.880916 3.162568 61 (BU)--O -0.831536 3.062562 62 (AG)--O -0.829672 3.104052 63 (BU)--O -0.783102 3.745540 64 (AG)--O -0.782094 3.771971 65 (BU)--O -0.504768 2.048688 66 (AG)--O -0.502903 2.145618 67 (BG)--O -0.456984 2.092955 68 (BU)--O -0.428012 2.076088 69 (AG)--O -0.425178 2.244222 70 (AU)--O -0.406979 2.466104 71 (BU)--O -0.403729 2.348092 72 (BG)--O -0.395107 2.263930 73 (AG)--O -0.388323 2.398764 74 (BU)--O -0.369797 2.511278 75 (AU)--O -0.351227 2.176584 76 (AG)--O -0.348110 2.222126 77 (BU)--O -0.344527 2.292347 78 (BG)--O -0.342378 2.327738 79 (AU)--O -0.325491 2.336098 80 (AG)--O -0.319753 2.410818 81 (BG)--O -0.319665 2.440032 82 (BU)--O -0.317591 2.451991 83 (AG)--V -0.052840 2.395818 84 (BU)--V -0.037004 2.679171 85 (AU)--V -0.025607 1.504797 86 (BU)--V 0.017778 1.253148 87 (AG)--V 0.022253 1.683036 88 (BG)--V 0.032108 1.639542 89 (BU)--V 0.036559 1.467837 90 (AG)--V 0.056944 1.327002 91 (AG)--V 0.081656 1.170859 92 (BG)--V 0.118393 1.090248 93 (BU)--V 0.127103 1.421051 94 (AU)--V 0.149023 1.214286 95 (BU)--V 0.152000 1.469766 96 (AG)--V 0.167986 1.573300 97 (AG)--V 0.179758 1.516565 98 (BU)--V 0.193159 1.133459 99 (AG)--V 0.261233 1.484100 100 (BG)--V 0.294891 2.045670 101 (AU)--V 0.296892 1.589576 102 (BU)--V 0.313362 1.889409 103 (AG)--V 0.314380 1.813593 104 (AG)--V 0.331522 1.796119 105 (BU)--V 0.337815 1.805380 106 (BG)--V 0.370216 1.588604 107 (AU)--V 0.372555 2.057035 108 (BU)--V 0.382944 1.771710 109 (AG)--V 0.391582 2.405037 110 (BG)--V 0.410826 2.054491 111 (BU)--V 0.426293 2.202576 112 (BG)--V 0.439788 2.317209 113 (AU)--V 0.440547 2.244988 114 (BU)--V 0.441788 2.171519 115 (AG)--V 0.444080 2.283689 116 (AG)--V 0.456401 1.941766 117 (AU)--V 0.467123 2.968469 118 (AG)--V 0.484276 2.700906 119 (AU)--V 0.501060 2.326382 120 (BU)--V 0.519639 2.156634 121 (AG)--V 0.529639 2.592883 122 (BU)--V 0.534310 2.871619 123 (BG)--V 0.539961 2.874760 124 (BG)--V 0.548125 2.565718 125 (BU)--V 0.548583 2.166162 126 (AU)--V 0.557100 2.438043 127 (BU)--V 0.571634 2.650220 128 (AG)--V 0.577534 2.450393 129 (BG)--V 0.581974 3.108451 130 (AU)--V 0.610062 2.521035 131 (AG)--V 0.618486 2.967367 132 (BU)--V 0.643502 3.210780 133 (AU)--V 0.647375 2.779346 134 (BU)--V 0.649987 3.370892 135 (AG)--V 0.658223 3.192812 136 (BG)--V 0.662776 2.679954 137 (BU)--V 0.676642 2.670955 138 (AG)--V 0.705290 3.009582 139 (BU)--V 0.712591 2.907986 140 (AG)--V 0.755568 2.659822 141 (AU)--V 0.804040 2.688826 142 (BG)--V 0.824388 2.645071 143 (AU)--V 0.850064 2.733007 144 (AG)--V 0.852976 2.626893 145 (BU)--V 0.857491 2.640417 146 (AU)--V 0.864891 2.644391 147 (BG)--V 0.867108 2.649992 148 (AG)--V 0.891447 2.821862 149 (AG)--V 0.914865 2.732420 150 (BU)--V 0.917281 2.772084 151 (BU)--V 0.952960 3.042516 152 (BG)--V 0.960721 2.658811 153 (AU)--V 0.965027 2.673825 154 (AG)--V 0.973764 2.955358 155 (AG)--V 1.003081 2.915253 156 (BU)--V 1.027881 2.883881 157 (AU)--V 1.097016 2.790104 158 (BU)--V 1.097393 3.121605 159 (AG)--V 1.103573 3.185729 160 (BG)--V 1.152259 2.939342 161 (AG)--V 1.259314 3.168866 162 (BU)--V 1.264914 3.164122 163 (BU)--V 1.676092 6.586717 164 (AG)--V 1.729995 6.603893 165 (BU)--V 2.044525 6.208522 166 (AG)--V 2.049989 6.103529 167 (AU)--V 4.206854 14.882195 168 (AG)--V 4.243574 14.796625 169 (BU)--V 4.262776 14.855095 170 (AG)--V 4.285529 14.804819 171 (BU)--V 8.736139 33.742306 172 (AG)--V 8.791222 33.906439 173 (BU)--V 75.740378 347.508145 174 (AG)--V 76.801510 351.639124 Total kinetic energy from orbitals= 7.430279876647D+03 Exact polarizability: 121.432 5.772 124.304 0.000 0.000 87.193 Approx polarizability: 184.366 6.385 162.479 0.000 0.000 136.369 ******************************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: trans frequency and MOs Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.45009 2 Al 1 S Cor( 2S) 1.99946 -4.93081 3 Al 1 S Val( 3S) 0.62081 -0.22109 4 Al 1 S Ryd( 4S) 0.00095 0.17156 5 Al 1 S Ryd( 5S) 0.00001 1.97358 6 Al 1 px Cor( 2p) 1.99996 -2.79499 7 Al 1 px Val( 3p) 0.34981 -0.03271 8 Al 1 px Ryd( 4p) 0.00839 0.17236 9 Al 1 py Cor( 2p) 1.99992 -2.79793 10 Al 1 py Val( 3p) 0.32085 -0.05043 11 Al 1 py Ryd( 4p) 0.00537 0.17086 12 Al 1 pz Cor( 2p) 1.99992 -2.79961 13 Al 1 pz Val( 3p) 0.30031 -0.05830 14 Al 1 pz Ryd( 4p) 0.00422 0.14695 15 Al 1 dxy Ryd( 3d) 0.01367 0.51747 16 Al 1 dxz Ryd( 3d) 0.00911 0.41679 17 Al 1 dyz Ryd( 3d) 0.01131 0.51084 18 Al 1 dx2y2 Ryd( 3d) 0.01549 0.48304 19 Al 1 dz2 Ryd( 3d) 0.00488 0.47541 20 Cl 2 S Cor( 1S) 2.00000 -100.47892 21 Cl 2 S Cor( 2S) 1.99978 -10.19344 22 Cl 2 S Val( 3S) 1.88736 -1.08749 23 Cl 2 S Ryd( 4S) 0.00019 0.70060 24 Cl 2 S Ryd( 5S) 0.00002 4.25527 25 Cl 2 px Cor( 2p) 1.99995 -7.22399 26 Cl 2 px Val( 3p) 1.78372 -0.36346 27 Cl 2 px Ryd( 4p) 0.00110 0.52035 28 Cl 2 py Cor( 2p) 1.99998 -7.22153 29 Cl 2 py Val( 3p) 1.89016 -0.34394 30 Cl 2 py Ryd( 4p) 0.00041 0.58502 31 Cl 2 pz Cor( 2p) 1.99999 -7.22079 32 Cl 2 pz Val( 3p) 1.92539 -0.33815 33 Cl 2 pz Ryd( 4p) 0.00036 0.51404 34 Cl 2 dxy Ryd( 3d) 0.00209 0.98825 35 Cl 2 dxz Ryd( 3d) 0.00097 0.88493 36 Cl 2 dyz Ryd( 3d) 0.00029 0.86453 37 Cl 2 dx2y2 Ryd( 3d) 0.00169 0.94419 38 Cl 2 dz2 Ryd( 3d) 0.00080 0.91619 39 Al 3 S Cor( 1S) 2.00000 -55.45009 40 Al 3 S Cor( 2S) 1.99946 -4.93081 41 Al 3 S Val( 3S) 0.62081 -0.22109 42 Al 3 S Ryd( 4S) 0.00095 0.17156 43 Al 3 S Ryd( 5S) 0.00001 1.97358 44 Al 3 px Cor( 2p) 1.99996 -2.79499 45 Al 3 px Val( 3p) 0.34981 -0.03271 46 Al 3 px Ryd( 4p) 0.00839 0.17236 47 Al 3 py Cor( 2p) 1.99992 -2.79793 48 Al 3 py Val( 3p) 0.32085 -0.05043 49 Al 3 py Ryd( 4p) 0.00537 0.17086 50 Al 3 pz Cor( 2p) 1.99992 -2.79961 51 Al 3 pz Val( 3p) 0.30031 -0.05830 52 Al 3 pz Ryd( 4p) 0.00422 0.14695 53 Al 3 dxy Ryd( 3d) 0.01367 0.51747 54 Al 3 dxz Ryd( 3d) 0.00911 0.41679 55 Al 3 dyz Ryd( 3d) 0.01131 0.51084 56 Al 3 dx2y2 Ryd( 3d) 0.01549 0.48304 57 Al 3 dz2 Ryd( 3d) 0.00488 0.47541 58 Cl 4 S Cor( 1S) 2.00000 -100.47892 59 Cl 4 S Cor( 2S) 1.99978 -10.19344 60 Cl 4 S Val( 3S) 1.88736 -1.08749 61 Cl 4 S Ryd( 4S) 0.00019 0.70060 62 Cl 4 S Ryd( 5S) 0.00002 4.25527 63 Cl 4 px Cor( 2p) 1.99995 -7.22399 64 Cl 4 px Val( 3p) 1.78372 -0.36346 65 Cl 4 px Ryd( 4p) 0.00110 0.52035 66 Cl 4 py Cor( 2p) 1.99998 -7.22153 67 Cl 4 py Val( 3p) 1.89016 -0.34394 68 Cl 4 py Ryd( 4p) 0.00041 0.58502 69 Cl 4 pz Cor( 2p) 1.99999 -7.22079 70 Cl 4 pz Val( 3p) 1.92539 -0.33815 71 Cl 4 pz Ryd( 4p) 0.00036 0.51404 72 Cl 4 dxy Ryd( 3d) 0.00209 0.98825 73 Cl 4 dxz Ryd( 3d) 0.00097 0.88493 74 Cl 4 dyz Ryd( 3d) 0.00029 0.86453 75 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.94419 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91619 77 Cl 5 S Cor( 1S) 2.00000 -100.50937 78 Cl 5 S Cor( 2S) 1.99979 -10.28381 79 Cl 5 S Val( 3S) 1.86790 -1.12269 80 Cl 5 S Ryd( 4S) 0.00063 0.73403 81 Cl 5 S Ryd( 5S) 0.00001 4.20440 82 Cl 5 px Cor( 2p) 1.99999 -7.27435 83 Cl 5 px Val( 3p) 1.95288 -0.39074 84 Cl 5 px Ryd( 4p) 0.00013 0.53254 85 Cl 5 py Cor( 2p) 1.99994 -7.27819 86 Cl 5 py Val( 3p) 1.76727 -0.40819 87 Cl 5 py Ryd( 4p) 0.00017 0.65939 88 Cl 5 pz Cor( 2p) 1.99997 -7.27766 89 Cl 5 pz Val( 3p) 1.83864 -0.41723 90 Cl 5 pz Ryd( 4p) 0.00024 0.53857 91 Cl 5 dxy Ryd( 3d) 0.00029 0.82155 92 Cl 5 dxz Ryd( 3d) 0.00119 0.81793 93 Cl 5 dyz Ryd( 3d) 0.00336 0.98284 94 Cl 5 dx2y2 Ryd( 3d) 0.00046 0.87271 95 Cl 5 dz2 Ryd( 3d) 0.00194 0.84569 96 Cl 6 S Cor( 1S) 2.00000 -100.50937 97 Cl 6 S Cor( 2S) 1.99979 -10.28381 98 Cl 6 S Val( 3S) 1.86790 -1.12269 99 Cl 6 S Ryd( 4S) 0.00063 0.73403 100 Cl 6 S Ryd( 5S) 0.00001 4.20440 101 Cl 6 px Cor( 2p) 1.99999 -7.27435 102 Cl 6 px Val( 3p) 1.95288 -0.39074 103 Cl 6 px Ryd( 4p) 0.00013 0.53254 104 Cl 6 py Cor( 2p) 1.99994 -7.27819 105 Cl 6 py Val( 3p) 1.76727 -0.40819 106 Cl 6 py Ryd( 4p) 0.00017 0.65939 107 Cl 6 pz Cor( 2p) 1.99997 -7.27766 108 Cl 6 pz Val( 3p) 1.83864 -0.41723 109 Cl 6 pz Ryd( 4p) 0.00024 0.53857 110 Cl 6 dxy Ryd( 3d) 0.00029 0.82155 111 Cl 6 dxz Ryd( 3d) 0.00119 0.81793 112 Cl 6 dyz Ryd( 3d) 0.00336 0.98284 113 Cl 6 dx2y2 Ryd( 3d) 0.00046 0.87271 114 Cl 6 dz2 Ryd( 3d) 0.00194 0.84569 115 Br 7 S Cor( 1S) 2.00000 -476.57079 116 Br 7 S Cor( 2S) 1.99992 -68.05527 117 Br 7 S Cor( 3S) 1.99979 -8.33481 118 Br 7 S Val( 4S) 1.88571 -1.14554 119 Br 7 S Ryd( 6S) 0.00021 19.34824 120 Br 7 S Ryd( 5S) 0.00017 0.60441 121 Br 7 S Ryd( 8S) 0.00000 44.82832 122 Br 7 S Ryd( 7S) 0.00000 22.00151 123 Br 7 px Cor( 2p) 1.99999 -55.10687 124 Br 7 px Cor( 3p) 1.99992 -7.84119 125 Br 7 px Val( 4p) 1.73894 -0.33580 126 Br 7 px Ryd( 5p) 0.00069 0.78590 127 Br 7 py Cor( 2p) 1.99999 -55.10594 128 Br 7 py Cor( 3p) 1.99996 -7.83832 129 Br 7 py Val( 4p) 1.86046 -0.32131 130 Br 7 py Ryd( 5p) 0.00029 0.72703 131 Br 7 pz Cor( 2p) 2.00000 -55.10548 132 Br 7 pz Cor( 3p) 1.99998 -7.83717 133 Br 7 pz Val( 4p) 1.91225 -0.31588 134 Br 7 pz Ryd( 5p) 0.00020 0.55814 135 Br 7 dxy Cor( 3d) 1.99996 -2.66361 136 Br 7 dxy Ryd( 4d) 0.00240 0.68164 137 Br 7 dxz Cor( 3d) 1.99998 -2.66234 138 Br 7 dxz Ryd( 4d) 0.00190 0.51958 139 Br 7 dyz Cor( 3d) 1.99999 -2.65962 140 Br 7 dyz Ryd( 4d) 0.00063 0.47476 141 Br 7 dx2y2 Cor( 3d) 1.99997 -2.66356 142 Br 7 dx2y2 Ryd( 4d) 0.00245 0.60049 143 Br 7 dz2 Cor( 3d) 1.99998 -2.66019 144 Br 7 dz2 Ryd( 4d) 0.00077 0.54913 145 Br 8 S Cor( 1S) 2.00000 -476.57079 146 Br 8 S Cor( 2S) 1.99992 -68.05527 147 Br 8 S Cor( 3S) 1.99979 -8.33481 148 Br 8 S Val( 4S) 1.88571 -1.14554 149 Br 8 S Ryd( 6S) 0.00021 19.34824 150 Br 8 S Ryd( 5S) 0.00017 0.60441 151 Br 8 S Ryd( 8S) 0.00000 44.82831 152 Br 8 S Ryd( 7S) 0.00000 22.00152 153 Br 8 px Cor( 2p) 1.99999 -55.10687 154 Br 8 px Cor( 3p) 1.99992 -7.84119 155 Br 8 px Val( 4p) 1.73894 -0.33580 156 Br 8 px Ryd( 5p) 0.00069 0.78590 157 Br 8 py Cor( 2p) 1.99999 -55.10594 158 Br 8 py Cor( 3p) 1.99996 -7.83832 159 Br 8 py Val( 4p) 1.86046 -0.32131 160 Br 8 py Ryd( 5p) 0.00029 0.72703 161 Br 8 pz Cor( 2p) 2.00000 -55.10548 162 Br 8 pz Cor( 3p) 1.99998 -7.83717 163 Br 8 pz Val( 4p) 1.91225 -0.31588 164 Br 8 pz Ryd( 5p) 0.00020 0.55814 165 Br 8 dxy Cor( 3d) 1.99996 -2.66361 166 Br 8 dxy Ryd( 4d) 0.00240 0.68164 167 Br 8 dxz Cor( 3d) 1.99998 -2.66234 168 Br 8 dxz Ryd( 4d) 0.00190 0.51958 169 Br 8 dyz Cor( 3d) 1.99999 -2.65962 170 Br 8 dyz Ryd( 4d) 0.00063 0.47476 171 Br 8 dx2y2 Cor( 3d) 1.99997 -2.66356 172 Br 8 dx2y2 Ryd( 4d) 0.00245 0.60049 173 Br 8 dz2 Cor( 3d) 1.99998 -2.66019 174 Br 8 dz2 Ryd( 4d) 0.00077 0.54913 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.33557 9.99925 1.59177 0.07340 11.66443 Cl 2 -0.49426 9.99970 7.48663 0.00793 17.49426 Al 3 1.33557 9.99925 1.59177 0.07340 11.66443 Cl 4 -0.49426 9.99970 7.48663 0.00793 17.49426 Cl 5 -0.43480 9.99969 7.42670 0.00841 17.43480 Cl 6 -0.43480 9.99969 7.42670 0.00841 17.43480 Br 7 -0.40651 27.99945 7.39735 0.00971 35.40651 Br 8 -0.40651 27.99945 7.39735 0.00971 35.40651 ======================================================================= * Total * 0.00000 115.99618 47.80492 0.19890 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80492 ( 99.5936% of 48) Natural Minimal Basis 163.80110 ( 99.8787% of 164) Natural Rydberg Basis 0.19890 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Cl 2 [core]3S( 1.89)3p( 5.60)3d( 0.01) Al 3 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.89)4p( 5.51)4d( 0.01) 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) 1.90 162.96576 1.03424 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99616 ( 99.997% of 116) Valence Lewis 46.96960 ( 97.853% of 48) ================== ============================ Total Lewis 162.96576 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84554 ( 0.516% of 164) Rydberg non-Lewis 0.18870 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03424 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97666) BD ( 1)Al 1 -Cl 2 ( 17.23%) 0.4151*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7047 -0.0459 0.0000 0.4230 0.0260 0.0000 0.0000 0.0000 -0.1127 0.0000 0.0000 0.0930 -0.0719 ( 82.77%) 0.9098*Cl 2 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 0.5370 -0.0003 -0.0025 0.0000 0.7446 -0.0232 0.0000 -0.3933 0.0090 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0204 -0.0209 2. (1.96832) BD ( 1)Al 1 -Cl 5 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0005 0.0016 -0.1496 -0.0879 0.0448 ( 88.01%) 0.9381*Cl 5 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 -0.0001 -0.0305 -0.0101 0.0178 3. (1.96832) BD ( 1)Al 1 -Cl 6 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0005 -0.0016 0.1496 -0.0879 0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 0.0001 0.0305 -0.0101 0.0178 4. (1.97138) BD ( 1)Al 1 -Br 7 ( 20.27%) 0.4503*Al 1 s( 30.25%)p 2.23( 67.52%)d 0.07( 2.24%) 0.0000 0.0001 -0.5499 0.0026 -0.0024 0.0000 -0.6880 -0.0512 -0.0001 -0.4453 -0.0294 0.0000 0.0000 0.0000 -0.1107 0.0000 0.0000 -0.0785 0.0629 ( 79.73%) 0.8929*Br 7 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0011 0.0002 0.0000 0.0000 0.0000 0.7540 0.0187 0.0000 0.0000 0.4318 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0210 5. (1.97666) BD ( 1)Al 3 -Cl 4 ( 17.23%) 0.4151*Al 3 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7047 -0.0459 0.0000 0.4230 0.0260 0.0000 0.0000 0.0000 0.1127 0.0000 0.0000 -0.0930 0.0719 ( 82.77%) 0.9098*Cl 4 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 -0.5370 0.0003 0.0025 0.0000 0.7446 -0.0232 0.0000 -0.3933 0.0090 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 -0.0204 0.0209 6. (1.96832) BD ( 1)Al 3 -Cl 5 ( 11.99%) 0.3463*Al 3 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0005 0.0016 -0.1496 0.0879 -0.0448 ( 88.01%) 0.9381*Cl 5 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 -0.0001 -0.0305 0.0101 -0.0178 7. (1.96832) BD ( 1)Al 3 -Cl 6 ( 11.99%) 0.3463*Al 3 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0005 -0.0016 0.1496 0.0879 -0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 0.0001 0.0305 0.0101 -0.0178 8. (1.97138) BD ( 1)Al 3 -Br 8 ( 20.27%) 0.4503*Al 3 s( 30.25%)p 2.23( 67.52%)d 0.07( 2.24%) 0.0000 -0.0001 0.5499 -0.0026 0.0024 0.0000 -0.6880 -0.0512 -0.0001 -0.4453 -0.0294 0.0000 0.0000 0.0000 0.1107 0.0000 0.0000 0.0785 -0.0629 ( 79.73%) 0.8929*Br 8 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0011 -0.0002 0.0000 0.0000 0.0000 0.7540 0.0187 0.0000 0.0000 0.4318 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 -0.0210 9. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99946) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) 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 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99978) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99995) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 2 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Al 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99946) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 21. (1.99996) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99992) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99991) CR ( 5)Al 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 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 24. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99978) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99979) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) 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 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 6 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99979) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR ( 4)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99991) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 6)Br 7 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99996) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 46. (2.00000) CR ( 8)Br 7 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99998) CR ( 9)Br 7 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 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 48. (1.99996) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 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 0.0000 49. (1.99998) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99997) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99998) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99979) CR ( 3)Br 8 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 4)Br 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99991) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR ( 6)Br 8 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99996) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 60. (2.00000) CR ( 8)Br 8 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) CR ( 9)Br 8 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 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 62. (1.99996) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 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 0.0000 63. (1.99998) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99998) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98411) LP ( 1)Cl 2 s( 71.14%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 -0.0002 -0.4778 0.0077 0.0001 0.2452 -0.0034 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0061 0.0065 68. (1.93307) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 0.4639 0.0050 0.0000 0.8855 0.0096 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0207 0.0004 69. (1.92681) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0217 -0.0115 0.0000 0.0000 70. (1.98411) LP ( 1)Cl 4 s( 71.14%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 0.0002 0.4778 -0.0077 -0.0001 -0.2452 0.0034 0.0000 0.0000 0.0000 0.0091 0.0000 0.0000 -0.0061 0.0065 71. (1.93307) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0054 -0.0004 0.0004 0.0000 -0.4639 -0.0050 0.0000 -0.8855 -0.0096 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0207 0.0004 72. (1.92681) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0217 0.0115 0.0000 0.0000 73. (1.98249) LP ( 1)Cl 5 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6692 -0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 74. (1.95396) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0001 0.0000 0.0000 75. (1.98249) LP ( 1)Cl 6 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6692 0.0040 0.0000 0.0000 0.0000 -0.0005 -0.0168 76. (1.95396) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0056 0.0000 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0001 0.0000 0.0000 77. (1.98213) LP ( 1)Br 7 s( 75.71%)p 0.32( 24.28%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 0.0001 -0.0003 0.4319 0.0039 0.0000 -0.0001 0.2373 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 78. (1.92274) LP ( 2)Br 7 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0076 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 -0.4929 0.0040 0.0000 0.0000 0.8693 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0164 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0303 0.0000 0.0011 79. (1.91482) LP ( 3)Br 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0003 -0.0309 0.0001 -0.0175 0.0000 0.0000 0.0000 0.0000 80. (1.98213) LP ( 1)Br 8 s( 75.71%)p 0.32( 24.28%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 -0.0001 0.0003 -0.4319 -0.0039 0.0000 0.0001 -0.2373 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0000 0.0044 81. (1.92274) LP ( 2)Br 8 s( 0.01%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0076 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 0.4929 -0.0040 0.0000 0.0000 -0.8693 0.0066 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0164 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0303 0.0000 0.0011 82. (1.91482) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0003 0.0309 -0.0001 0.0175 0.0000 0.0000 0.0000 0.0000 83. (0.02709) RY*( 1)Al 1 s( 0.10%)p99.99( 20.23%)d99.99( 79.67%) 0.0000 0.0000 0.0288 0.0109 -0.0091 0.0000 -0.0409 0.0896 0.0000 0.1968 -0.3922 0.0000 0.0000 0.0000 0.1355 0.0000 0.0000 -0.8362 0.2814 84. (0.02373) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.93%)d 3.78( 79.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2206 -0.4008 0.0000 0.0554 0.8875 0.0000 0.0000 85. (0.01903) RY*( 3)Al 1 s( 0.03%)p99.99( 32.32%)d99.99( 67.65%) 0.0000 0.0000 0.0065 0.0141 -0.0073 0.0000 0.1651 -0.5380 0.0000 0.0355 -0.0722 0.0000 0.0000 0.0000 -0.8094 0.0000 0.0000 -0.1399 0.0424 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0526 0.0000 0.9951 -0.0818 0.0000 0.0000 87. (0.00457) RY*( 5)Al 1 s( 0.56%)p99.99( 69.31%)d53.37( 30.12%) 0.0000 0.0000 0.0058 0.0747 -0.0053 0.0000 -0.0279 -0.7982 0.0000 -0.0016 -0.2350 0.0000 0.0000 0.0000 0.5274 0.0000 0.0000 0.1355 0.0688 88. (0.00302) RY*( 6)Al 1 s( 3.86%)p 9.59( 37.02%)d15.31( 59.12%) 0.0000 0.0000 0.0196 0.1953 -0.0094 0.0000 0.0081 0.2221 0.0000 0.0119 -0.5663 0.0000 0.0000 0.0000 -0.1417 0.0000 0.0000 0.4710 0.5909 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.9121 0.0000 0.0815 0.4011 0.0000 0.0000 90. (0.00179) RY*( 8)Al 1 s( 7.15%)p 5.30( 37.89%)d 7.69( 54.96%) 0.0000 0.0000 -0.0182 0.2658 0.0222 0.0000 0.0073 0.1058 0.0000 -0.0547 -0.6039 0.0000 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0263 -0.7388 91. (0.00061) RY*( 9)Al 1 s( 88.50%)p 0.11( 9.94%)d 0.02( 1.57%) 0.0000 0.0000 -0.0043 0.9405 -0.0175 0.0000 -0.0107 -0.0059 0.0000 0.0323 0.3134 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 -0.1002 0.0739 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.07%) 93. (0.00026) RY*( 1)Cl 2 s( 62.75%)p 0.06( 3.45%)d 0.54( 33.80%) 0.0000 0.0000 0.0015 0.7920 -0.0168 0.0000 0.0128 0.0832 0.0000 0.0105 -0.1653 0.0000 0.0000 0.0000 -0.3226 0.0000 0.0000 -0.4616 0.1443 94. (0.00014) RY*( 2)Cl 2 s( 13.75%)p 2.41( 33.09%)d 3.87( 53.16%) 0.0000 0.0000 -0.0006 0.3703 0.0200 0.0000 -0.0057 0.2515 0.0000 -0.0118 -0.5172 0.0000 0.0000 0.0000 0.1946 0.0000 0.0000 0.6937 -0.1120 95. (0.00012) RY*( 3)Cl 2 s( 0.00%)p 1.00( 56.65%)d 0.77( 43.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.7526 0.0000 -0.5873 0.2977 0.0000 0.0000 96. (0.00011) RY*( 4)Cl 2 s( 0.67%)p75.27( 50.60%)d72.47( 48.72%) 0.0000 0.0000 0.0122 -0.0373 0.0720 0.0000 0.0366 0.6997 0.0000 -0.0272 0.1200 0.0000 0.0000 0.0000 0.5313 0.0000 0.0000 -0.2330 0.3881 97. (0.00007) RY*( 5)Cl 2 s( 0.00%)p 1.00( 40.30%)d 1.48( 59.70%) 98. (0.00004) RY*( 6)Cl 2 s( 9.23%)p 7.41( 68.39%)d 2.43( 22.38%) 99. (0.00002) RY*( 7)Cl 2 s( 16.98%)p 2.37( 40.25%)d 2.52( 42.77%) 100. (0.00001) RY*( 8)Cl 2 s( 0.00%)p 1.00( 3.11%)d31.12( 96.89%) 101. (0.00000) RY*( 9)Cl 2 s( 95.49%)p 0.04( 3.57%)d 0.01( 0.94%) 102. (0.00000) RY*(10)Cl 2 s( 1.15%)p 0.76( 0.88%)d85.03( 97.97%) 103. (0.02709) RY*( 1)Al 3 s( 0.10%)p99.99( 20.23%)d99.99( 79.67%) 0.0000 0.0000 0.0288 0.0109 -0.0091 0.0000 0.0409 -0.0896 0.0000 -0.1968 0.3922 0.0000 0.0000 0.0000 0.1355 0.0000 0.0000 -0.8362 0.2814 104. (0.02373) RY*( 2)Al 3 s( 0.00%)p 1.00( 20.93%)d 3.78( 79.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2206 0.4008 0.0000 0.0554 0.8875 0.0000 0.0000 105. (0.01903) RY*( 3)Al 3 s( 0.03%)p99.99( 32.32%)d99.99( 67.65%) 0.0000 0.0000 0.0065 0.0141 -0.0073 0.0000 -0.1651 0.5380 0.0000 -0.0355 0.0722 0.0000 0.0000 0.0000 -0.8094 0.0000 0.0000 -0.1399 0.0424 106. (0.00910) RY*( 4)Al 3 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0526 0.0000 0.9951 -0.0818 0.0000 0.0000 107. (0.00457) RY*( 5)Al 3 s( 0.56%)p99.99( 69.31%)d53.37( 30.12%) 0.0000 0.0000 0.0058 0.0747 -0.0053 0.0000 0.0279 0.7982 0.0000 0.0016 0.2350 0.0000 0.0000 0.0000 0.5274 0.0000 0.0000 0.1355 0.0688 108. (0.00302) RY*( 6)Al 3 s( 3.86%)p 9.59( 37.02%)d15.31( 59.12%) 0.0000 0.0000 0.0196 0.1953 -0.0094 0.0000 -0.0081 -0.2221 0.0000 -0.0119 0.5663 0.0000 0.0000 0.0000 -0.1417 0.0000 0.0000 0.4710 0.5909 109. (0.00197) RY*( 7)Al 3 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.9121 0.0000 -0.0815 -0.4011 0.0000 0.0000 110. (0.00179) RY*( 8)Al 3 s( 7.15%)p 5.30( 37.89%)d 7.69( 54.96%) 0.0000 0.0000 -0.0182 0.2658 0.0222 0.0000 -0.0073 -0.1058 0.0000 0.0547 0.6039 0.0000 0.0000 0.0000 -0.0563 0.0000 0.0000 0.0263 -0.7388 111. (0.00061) RY*( 9)Al 3 s( 88.50%)p 0.11( 9.94%)d 0.02( 1.57%) 0.0000 0.0000 -0.0043 0.9405 -0.0175 0.0000 0.0107 0.0059 0.0000 -0.0323 -0.3134 0.0000 0.0000 0.0000 0.0129 0.0000 0.0000 -0.1002 0.0739 112. (0.00001) RY*(10)Al 3 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.07%) 113. (0.00026) RY*( 1)Cl 4 s( 62.75%)p 0.06( 3.45%)d 0.54( 33.80%) 0.0000 0.0000 0.0015 0.7920 -0.0168 0.0000 -0.0128 -0.0832 0.0000 -0.0105 0.1653 0.0000 0.0000 0.0000 -0.3226 0.0000 0.0000 -0.4616 0.1443 114. (0.00014) RY*( 2)Cl 4 s( 13.75%)p 2.41( 33.09%)d 3.87( 53.16%) 0.0000 0.0000 -0.0006 0.3703 0.0200 0.0000 0.0057 -0.2515 0.0000 0.0118 0.5172 0.0000 0.0000 0.0000 0.1946 0.0000 0.0000 0.6937 -0.1120 115. (0.00012) RY*( 3)Cl 4 s( 0.00%)p 1.00( 56.65%)d 0.77( 43.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.7526 0.0000 0.5873 -0.2977 0.0000 0.0000 116. (0.00011) RY*( 4)Cl 4 s( 0.67%)p75.27( 50.60%)d72.47( 48.72%) 0.0000 0.0000 0.0122 -0.0373 0.0720 0.0000 -0.0366 -0.6997 0.0000 0.0272 -0.1200 0.0000 0.0000 0.0000 0.5313 0.0000 0.0000 -0.2330 0.3881 117. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 40.30%)d 1.48( 59.70%) 118. (0.00004) RY*( 6)Cl 4 s( 9.23%)p 7.41( 68.39%)d 2.43( 22.38%) 119. (0.00002) RY*( 7)Cl 4 s( 16.98%)p 2.37( 40.25%)d 2.52( 42.77%) 120. (0.00001) RY*( 8)Cl 4 s( 0.00%)p 1.00( 3.11%)d31.12( 96.89%) 121. (0.00000) RY*( 9)Cl 4 s( 95.49%)p 0.04( 3.57%)d 0.01( 0.94%) 122. (0.00000) RY*(10)Cl 4 s( 1.15%)p 0.76( 0.88%)d85.03( 97.97%) 123. (0.00039) RY*( 1)Cl 5 s( 0.14%)p58.61( 8.44%)d99.99( 91.42%) 0.0000 0.0000 -0.0002 0.0253 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.2896 0.1949 0.0000 0.0000 -0.4258 -0.8336 124. (0.00033) RY*( 2)Cl 5 s( 73.07%)p 0.17( 12.20%)d 0.20( 14.73%) 0.0000 0.0000 0.0005 0.8481 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3491 -0.3760 0.0000 0.0000 0.0733 0.0251 125. (0.00028) RY*( 3)Cl 5 s( 11.31%)p 0.12( 1.32%)d 7.72( 87.37%) 0.0000 0.0000 -0.0001 0.3340 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0089 -0.1145 0.9049 0.0000 0.0000 0.0998 0.2117 126. (0.00025) RY*( 4)Cl 5 s( 0.00%)p 1.00( 21.92%)d 3.56( 78.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0762 0.0000 0.0388 -0.4603 0.0000 0.0000 0.0000 0.0000 0.0366 0.8829 0.0000 0.0000 127. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0214 0.0000 0.0058 0.3526 0.0000 0.0000 0.0000 0.0000 0.9242 0.1434 0.0000 0.0000 128. (0.00015) RY*( 6)Cl 5 s( 11.70%)p 3.77( 44.09%)d 3.78( 44.21%) 0.0000 0.0000 -0.0084 0.3370 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0200 0.6637 0.0077 0.0000 0.0000 -0.6551 0.1135 129. (0.00015) RY*( 7)Cl 5 s( 0.00%)p 1.00( 69.05%)d 0.45( 30.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.2270 0.0000 0.0168 0.7992 0.0000 0.0000 0.0000 0.0000 -0.3740 0.4118 0.0000 0.0000 130. (0.00006) RY*( 8)Cl 5 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 131. (0.00002) RY*( 9)Cl 5 s( 7.74%)p 3.98( 30.82%)d 7.94( 61.44%) 132. (0.00000) RY*(10)Cl 5 s( 96.02%)p 0.03( 3.25%)d 0.01( 0.72%) 133. (0.00039) RY*( 1)Cl 6 s( 0.14%)p58.61( 8.44%)d99.99( 91.42%) 0.0000 0.0000 -0.0002 0.0253 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.2896 0.1949 0.0000 0.0000 -0.4258 -0.8336 134. (0.00033) RY*( 2)Cl 6 s( 73.07%)p 0.17( 12.20%)d 0.20( 14.73%) 0.0000 0.0000 0.0005 0.8481 0.1068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 0.3491 -0.3760 0.0000 0.0000 0.0733 0.0251 135. (0.00028) RY*( 3)Cl 6 s( 11.31%)p 0.12( 1.32%)d 7.72( 87.37%) 0.0000 0.0000 -0.0001 0.3340 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0089 0.1145 0.9049 0.0000 0.0000 0.0998 0.2117 136. (0.00025) RY*( 4)Cl 6 s( 0.00%)p 1.00( 21.92%)d 3.56( 78.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0762 0.0000 -0.0388 0.4603 0.0000 0.0000 0.0000 0.0000 0.0366 0.8829 0.0000 0.0000 137. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0212 0.0214 0.0000 -0.0058 -0.3526 0.0000 0.0000 0.0000 0.0000 0.9242 0.1434 0.0000 0.0000 138. (0.00015) RY*( 6)Cl 6 s( 11.70%)p 3.77( 44.09%)d 3.78( 44.21%) 0.0000 0.0000 -0.0084 0.3370 -0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.6637 0.0077 0.0000 0.0000 -0.6551 0.1135 139. (0.00015) RY*( 7)Cl 6 s( 0.00%)p 1.00( 69.05%)d 0.45( 30.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.2270 0.0000 0.0168 0.7992 0.0000 0.0000 0.0000 0.0000 0.3740 -0.4118 0.0000 0.0000 140. (0.00006) RY*( 8)Cl 6 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 141. (0.00002) RY*( 9)Cl 6 s( 7.74%)p 3.98( 30.82%)d 7.94( 61.44%) 142. (0.00000) RY*(10)Cl 6 s( 96.02%)p 0.03( 3.25%)d 0.01( 0.72%) 143. (0.00027) RY*( 1)Br 7 s( 60.11%)p 0.39( 23.39%)d 0.27( 16.49%) 0.0000 0.0000 0.0000 0.0001 0.0794 0.7712 -0.0055 0.0003 0.0000 0.0000 -0.0078 0.1731 0.0000 0.0000 0.0106 0.4515 0.0000 0.0000 0.0000 0.0000 0.0000 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1785 0.0000 0.1308 144. (0.00021) RY*( 2)Br 7 s( 2.08%)p 7.53( 15.66%)d39.55( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0364 0.1086 -0.0853 -0.0138 0.0000 0.0000 0.0423 -0.3920 0.0000 0.0000 0.0148 -0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.4950 0.0000 0.0000 0.0000 0.0000 0.0000 0.5958 0.0000 -0.4718 145. (0.00014) RY*( 3)Br 7 s( 1.07%)p34.45( 36.88%)d57.96( 62.05%) 0.0000 0.0000 0.0000 0.0040 0.1022 0.0147 -0.0062 -0.0005 0.0000 0.0000 0.0019 0.5197 0.0000 0.0000 -0.0303 0.3128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3796 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 0.0167 146. (0.00009) RY*( 4)Br 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 147. (0.00005) RY*( 5)Br 7 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 148. (0.00004) RY*( 6)Br 7 s( 44.08%)p 0.61( 26.82%)d 0.66( 29.10%) 149. (0.00003) RY*( 7)Br 7 s( 28.24%)p 2.27( 64.00%)d 0.27( 7.76%) 150. (0.00002) RY*( 8)Br 7 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 151. (0.00001) RY*( 9)Br 7 s( 50.49%)p 0.55( 27.65%)d 0.43( 21.86%) 152. (0.00000) RY*(10)Br 7 s( 96.87%)p 0.01( 1.17%)d 0.02( 1.96%) 153. (0.00000) RY*(11)Br 7 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 154. (0.00001) RY*(12)Br 7 s( 17.11%)p 0.28( 4.71%)d 4.57( 78.18%) 155. (0.00027) RY*( 1)Br 8 s( 60.11%)p 0.39( 23.39%)d 0.27( 16.49%) 0.0000 0.0000 0.0000 0.0001 0.0794 0.7712 -0.0055 0.0003 0.0000 0.0000 0.0078 -0.1731 0.0000 0.0000 -0.0106 -0.4515 0.0000 0.0000 0.0000 0.0000 0.0000 0.3406 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1785 0.0000 0.1308 156. (0.00021) RY*( 2)Br 8 s( 2.08%)p 7.53( 15.66%)d39.55( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0364 0.1086 -0.0853 -0.0138 0.0000 0.0000 -0.0423 0.3920 0.0000 0.0000 -0.0148 0.0307 0.0000 0.0000 0.0000 0.0000 0.0000 0.4950 0.0000 0.0000 0.0000 0.0000 0.0000 0.5958 0.0000 -0.4718 157. (0.00014) RY*( 3)Br 8 s( 1.07%)p34.45( 36.88%)d57.96( 62.05%) 0.0000 0.0000 0.0000 0.0040 0.1022 0.0147 -0.0062 -0.0005 0.0000 0.0000 -0.0019 -0.5197 0.0000 0.0000 0.0303 -0.3128 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3796 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 0.0000 0.0167 158. (0.00009) RY*( 4)Br 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 159. (0.00005) RY*( 5)Br 8 s( 0.00%)p 1.00( 87.22%)d 0.15( 12.78%) 160. (0.00004) RY*( 6)Br 8 s( 44.08%)p 0.61( 26.82%)d 0.66( 29.10%) 161. (0.00003) RY*( 7)Br 8 s( 28.24%)p 2.27( 64.00%)d 0.27( 7.76%) 162. (0.00002) RY*( 8)Br 8 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 163. (0.00001) RY*( 9)Br 8 s( 50.49%)p 0.55( 27.65%)d 0.43( 21.86%) 164. (0.00000) RY*(10)Br 8 s( 96.87%)p 0.01( 1.17%)d 0.02( 1.96%) 165. (0.00000) RY*(11)Br 8 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 166. (0.00001) RY*(12)Br 8 s( 17.11%)p 0.28( 4.71%)d 4.57( 78.18%) 167. (0.07995) BD*( 1)Al 1 -Cl 2 ( 82.77%) 0.9098*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.7047 -0.0459 0.0000 0.4230 0.0260 0.0000 0.0000 0.0000 -0.1127 0.0000 0.0000 0.0930 -0.0719 ( 17.23%) -0.4151*Cl 2 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 0.5370 -0.0003 -0.0025 0.0000 0.7446 -0.0232 0.0000 -0.3933 0.0090 0.0000 0.0000 0.0000 -0.0307 0.0000 0.0000 0.0204 -0.0209 168. (0.13494) BD*( 1)Al 1 -Cl 5 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 0.0005 0.0016 -0.1496 -0.0879 0.0448 ( 11.99%) -0.3463*Cl 5 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 -0.0001 -0.0305 -0.0101 0.0178 169. (0.13494) BD*( 1)Al 1 -Cl 6 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0135 -0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 0.0005 -0.0016 0.1496 -0.0879 0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 0.0001 0.0305 -0.0101 0.0178 170. (0.07294) BD*( 1)Al 1 -Br 7 ( 79.73%) 0.8929*Al 1 s( 30.25%)p 2.23( 67.52%)d 0.07( 2.24%) 0.0000 0.0001 -0.5499 0.0026 -0.0024 0.0000 -0.6880 -0.0512 -0.0001 -0.4453 -0.0294 0.0000 0.0000 0.0000 -0.1107 0.0000 0.0000 -0.0785 0.0629 ( 20.27%) -0.4503*Br 7 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0011 0.0002 0.0000 0.0000 0.0000 0.7540 0.0187 0.0000 0.0000 0.4318 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0000 0.0210 171. (0.07995) BD*( 1)Al 3 -Cl 4 ( 82.77%) 0.9098*Al 3 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.7047 -0.0459 0.0000 0.4230 0.0260 0.0000 0.0000 0.0000 0.1127 0.0000 0.0000 -0.0930 0.0719 ( 17.23%) -0.4151*Cl 4 s( 28.84%)p 2.46( 70.98%)d 0.01( 0.18%) 0.0000 0.0000 -0.5370 0.0003 0.0025 0.0000 0.7446 -0.0232 0.0000 -0.3933 0.0090 0.0000 0.0000 0.0000 0.0307 0.0000 0.0000 -0.0204 0.0209 172. (0.13494) BD*( 1)Al 3 -Cl 5 ( 88.01%) 0.9381*Al 3 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 -0.0002 -0.6894 -0.0484 -0.0005 0.0016 -0.1496 0.0879 -0.0448 ( 11.99%) -0.3463*Cl 5 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 0.5249 -0.0048 0.0000 -0.0001 -0.0305 0.0101 -0.0178 173. (0.13494) BD*( 1)Al 3 -Cl 6 ( 88.01%) 0.9381*Al 3 s( 20.06%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0135 0.0009 0.0000 0.0051 -0.0001 0.0003 -0.5379 -0.0175 0.0002 0.6894 0.0484 -0.0005 -0.0016 0.1496 0.0879 -0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.0022 0.0002 0.0000 0.7064 0.0009 0.0000 -0.5249 0.0048 0.0000 0.0001 0.0305 0.0101 -0.0178 174. (0.07294) BD*( 1)Al 3 -Br 8 ( 79.73%) 0.8929*Al 3 s( 30.25%)p 2.23( 67.52%)d 0.07( 2.24%) 0.0000 -0.0001 0.5499 -0.0026 0.0024 0.0000 -0.6880 -0.0512 -0.0001 -0.4453 -0.0294 0.0000 0.0000 0.0000 0.1107 0.0000 0.0000 0.0785 -0.0629 ( 20.27%) -0.4503*Br 8 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0011 -0.0002 0.0000 0.0000 0.0000 0.7540 0.0187 0.0000 0.0000 0.4318 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0183 0.0000 -0.0210 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 ======================================================================================== 1. BD ( 1)Al 1 -Cl 2 90.0 152.4 90.0 149.1 3.3 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.6 270.0 37.0 270.5 7.7 126.3 89.8 9.1 3. BD ( 1)Al 1 -Cl 6 135.4 270.0 143.0 270.5 7.7 53.7 89.8 9.1 4. BD ( 1)Al 1 -Br 7 90.0 29.6 90.0 32.7 3.1 -- -- -- 5. BD ( 1)Al 3 -Cl 4 90.0 332.4 90.0 329.1 3.3 -- -- -- 6. BD ( 1)Al 3 -Cl 5 44.6 90.0 37.0 90.5 7.7 126.3 269.8 9.1 7. BD ( 1)Al 3 -Cl 6 135.4 90.0 143.0 90.5 7.7 53.7 269.8 9.1 8. BD ( 1)Al 3 -Br 8 90.0 209.6 90.0 212.7 3.1 -- -- -- 67. LP ( 1)Cl 2 -- -- 90.0 152.8 -- -- -- -- 68. LP ( 2)Cl 2 -- -- 90.0 62.4 -- -- -- -- 69. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 332.8 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 242.4 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 359.8 -- -- -- -- 75. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 76. LP ( 2)Cl 6 -- -- 90.0 359.8 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.0 119.5 -- -- -- -- 79. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 299.5 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 168. BD*( 1)Al 1 -Cl 5 44.6 270.0 37.0 270.5 7.7 126.3 89.8 9.1 169. BD*( 1)Al 1 -Cl 6 135.4 270.0 143.0 270.5 7.7 53.7 89.8 9.1 172. BD*( 1)Al 3 -Cl 5 44.6 90.0 37.0 90.5 7.7 126.3 269.8 9.1 173. BD*( 1)Al 3 -Cl 6 135.4 90.0 143.0 90.5 7.7 53.7 269.8 9.1 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 / 85. RY*( 3)Al 1 0.61 1.10 0.023 1. BD ( 1)Al 1 -Cl 2 /168. BD*( 1)Al 1 -Cl 5 1.90 0.75 0.035 1. BD ( 1)Al 1 -Cl 2 /169. BD*( 1)Al 1 -Cl 6 1.90 0.75 0.035 1. BD ( 1)Al 1 -Cl 2 /170. BD*( 1)Al 1 -Br 7 0.73 0.81 0.022 2. BD ( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 0.52 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 2 1.20 0.78 0.028 2. BD ( 1)Al 1 -Cl 5 /169. BD*( 1)Al 1 -Cl 6 2.81 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 7 1.03 0.75 0.025 2. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 3 -Cl 4 0.54 0.78 0.019 2. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 3 -Cl 5 0.92 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /173. BD*( 1)Al 3 -Cl 6 2.29 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /174. BD*( 1)Al 3 -Br 8 0.66 0.75 0.020 3. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.52 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 2 1.20 0.78 0.028 3. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 5 2.81 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Br 7 1.03 0.75 0.025 3. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 3 -Cl 4 0.54 0.78 0.019 3. BD ( 1)Al 1 -Cl 6 /172. BD*( 1)Al 3 -Cl 5 2.29 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /173. BD*( 1)Al 3 -Cl 6 0.92 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /174. BD*( 1)Al 3 -Br 8 0.66 0.75 0.020 4. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 1.38 1.06 0.034 4. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 2 0.79 0.79 0.023 4. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 5 1.87 0.71 0.034 4. BD ( 1)Al 1 -Br 7 /169. BD*( 1)Al 1 -Cl 6 1.87 0.71 0.034 5. BD ( 1)Al 3 -Cl 4 /105. RY*( 3)Al 3 0.61 1.10 0.023 5. BD ( 1)Al 3 -Cl 4 /172. BD*( 1)Al 3 -Cl 5 1.90 0.75 0.035 5. BD ( 1)Al 3 -Cl 4 /173. BD*( 1)Al 3 -Cl 6 1.90 0.75 0.035 5. BD ( 1)Al 3 -Cl 4 /174. BD*( 1)Al 3 -Br 8 0.73 0.81 0.022 6. BD ( 1)Al 3 -Cl 5 /104. RY*( 2)Al 3 0.52 1.06 0.021 6. BD ( 1)Al 3 -Cl 5 /167. BD*( 1)Al 1 -Cl 2 0.54 0.78 0.019 6. BD ( 1)Al 3 -Cl 5 /168. BD*( 1)Al 1 -Cl 5 0.92 0.70 0.023 6. BD ( 1)Al 3 -Cl 5 /169. BD*( 1)Al 1 -Cl 6 2.29 0.70 0.037 6. BD ( 1)Al 3 -Cl 5 /170. BD*( 1)Al 1 -Br 7 0.66 0.75 0.020 6. BD ( 1)Al 3 -Cl 5 /171. BD*( 1)Al 3 -Cl 4 1.20 0.78 0.028 6. BD ( 1)Al 3 -Cl 5 /173. BD*( 1)Al 3 -Cl 6 2.81 0.70 0.041 6. BD ( 1)Al 3 -Cl 5 /174. BD*( 1)Al 3 -Br 8 1.03 0.75 0.025 7. BD ( 1)Al 3 -Cl 6 /104. RY*( 2)Al 3 0.52 1.06 0.021 7. BD ( 1)Al 3 -Cl 6 /167. BD*( 1)Al 1 -Cl 2 0.54 0.78 0.019 7. BD ( 1)Al 3 -Cl 6 /168. BD*( 1)Al 1 -Cl 5 2.29 0.70 0.037 7. BD ( 1)Al 3 -Cl 6 /169. BD*( 1)Al 1 -Cl 6 0.92 0.70 0.023 7. BD ( 1)Al 3 -Cl 6 /170. BD*( 1)Al 1 -Br 7 0.66 0.75 0.020 7. BD ( 1)Al 3 -Cl 6 /171. BD*( 1)Al 3 -Cl 4 1.20 0.78 0.028 7. BD ( 1)Al 3 -Cl 6 /172. BD*( 1)Al 3 -Cl 5 2.81 0.70 0.041 7. BD ( 1)Al 3 -Cl 6 /174. BD*( 1)Al 3 -Br 8 1.03 0.75 0.025 8. BD ( 1)Al 3 -Br 8 /105. RY*( 3)Al 3 1.38 1.06 0.034 8. BD ( 1)Al 3 -Br 8 /171. BD*( 1)Al 3 -Cl 4 0.79 0.79 0.023 8. BD ( 1)Al 3 -Br 8 /172. BD*( 1)Al 3 -Cl 5 1.87 0.71 0.034 8. BD ( 1)Al 3 -Br 8 /173. BD*( 1)Al 3 -Cl 6 1.87 0.71 0.034 10. CR ( 2)Al 1 /172. BD*( 1)Al 3 -Cl 5 0.93 4.97 0.063 10. CR ( 2)Al 1 /173. BD*( 1)Al 3 -Cl 6 0.93 4.97 0.063 15. CR ( 2)Cl 2 / 83. RY*( 1)Al 1 1.02 10.60 0.093 15. CR ( 2)Cl 2 / 85. RY*( 3)Al 1 1.31 10.57 0.106 20. CR ( 2)Al 3 /168. BD*( 1)Al 1 -Cl 5 0.93 4.97 0.063 20. CR ( 2)Al 3 /169. BD*( 1)Al 1 -Cl 6 0.93 4.97 0.063 25. CR ( 2)Cl 4 /103. RY*( 1)Al 3 1.02 10.60 0.093 25. CR ( 2)Cl 4 /105. RY*( 3)Al 3 1.31 10.57 0.106 30. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 0.74 10.68 0.080 30. CR ( 2)Cl 5 /104. RY*( 2)Al 3 0.74 10.68 0.080 35. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 0.74 10.68 0.080 35. CR ( 2)Cl 6 /104. RY*( 2)Al 3 0.74 10.68 0.080 40. CR ( 2)Br 7 / 85. RY*( 3)Al 1 2.82 68.44 0.394 40. CR ( 2)Br 7 / 87. RY*( 5)Al 1 0.97 68.31 0.230 41. CR ( 3)Br 7 / 85. RY*( 3)Al 1 0.88 8.71 0.079 41. CR ( 3)Br 7 /167. BD*( 1)Al 1 -Cl 2 0.55 8.45 0.062 54. CR ( 2)Br 8 /105. RY*( 3)Al 3 2.82 68.44 0.394 54. CR ( 2)Br 8 /107. RY*( 5)Al 3 0.97 68.31 0.230 55. CR ( 3)Br 8 /105. RY*( 3)Al 3 0.88 8.71 0.079 55. CR ( 3)Br 8 /171. BD*( 1)Al 3 -Cl 4 0.55 8.45 0.062 67. LP ( 1)Cl 2 / 83. RY*( 1)Al 1 1.21 1.29 0.035 67. LP ( 1)Cl 2 / 85. RY*( 3)Al 1 1.48 1.26 0.039 67. LP ( 1)Cl 2 / 87. RY*( 5)Al 1 0.54 1.14 0.022 67. LP ( 1)Cl 2 / 88. RY*( 6)Al 1 0.61 1.20 0.024 67. LP ( 1)Cl 2 /170. BD*( 1)Al 1 -Br 7 1.16 0.97 0.030 68. LP ( 2)Cl 2 / 83. RY*( 1)Al 1 1.58 0.74 0.031 68. LP ( 2)Cl 2 / 85. RY*( 3)Al 1 1.14 0.72 0.026 68. LP ( 2)Cl 2 / 87. RY*( 5)Al 1 0.57 0.59 0.017 68. LP ( 2)Cl 2 /168. BD*( 1)Al 1 -Cl 5 2.96 0.37 0.030 68. LP ( 2)Cl 2 /169. BD*( 1)Al 1 -Cl 6 2.96 0.37 0.030 68. LP ( 2)Cl 2 /170. BD*( 1)Al 1 -Br 7 6.39 0.43 0.047 69. LP ( 3)Cl 2 / 84. RY*( 2)Al 1 0.96 0.73 0.024 69. LP ( 3)Cl 2 / 86. RY*( 4)Al 1 2.11 0.76 0.036 69. LP ( 3)Cl 2 /168. BD*( 1)Al 1 -Cl 5 6.15 0.37 0.043 69. LP ( 3)Cl 2 /169. BD*( 1)Al 1 -Cl 6 6.15 0.37 0.043 70. LP ( 1)Cl 4 /103. RY*( 1)Al 3 1.21 1.29 0.035 70. LP ( 1)Cl 4 /105. RY*( 3)Al 3 1.48 1.26 0.039 70. LP ( 1)Cl 4 /107. RY*( 5)Al 3 0.54 1.14 0.022 70. LP ( 1)Cl 4 /108. RY*( 6)Al 3 0.61 1.20 0.024 70. LP ( 1)Cl 4 /174. BD*( 1)Al 3 -Br 8 1.16 0.97 0.030 71. LP ( 2)Cl 4 /103. RY*( 1)Al 3 1.58 0.74 0.031 71. LP ( 2)Cl 4 /105. RY*( 3)Al 3 1.14 0.72 0.026 71. LP ( 2)Cl 4 /107. RY*( 5)Al 3 0.57 0.59 0.017 71. LP ( 2)Cl 4 /172. BD*( 1)Al 3 -Cl 5 2.96 0.37 0.030 71. LP ( 2)Cl 4 /173. BD*( 1)Al 3 -Cl 6 2.96 0.37 0.030 71. LP ( 2)Cl 4 /174. BD*( 1)Al 3 -Br 8 6.39 0.43 0.047 72. LP ( 3)Cl 4 /104. RY*( 2)Al 3 0.96 0.73 0.024 72. LP ( 3)Cl 4 /106. RY*( 4)Al 3 2.11 0.76 0.036 72. LP ( 3)Cl 4 /172. BD*( 1)Al 3 -Cl 5 6.15 0.37 0.043 72. LP ( 3)Cl 4 /173. BD*( 1)Al 3 -Cl 6 6.15 0.37 0.043 73. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.51 1.21 0.022 73. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.00 1.20 0.031 73. LP ( 1)Cl 5 /103. RY*( 1)Al 3 0.51 1.21 0.022 73. LP ( 1)Cl 5 /104. RY*( 2)Al 3 1.00 1.20 0.031 74. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 2 2.80 0.50 0.034 74. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Br 7 2.65 0.48 0.032 74. LP ( 2)Cl 5 /171. BD*( 1)Al 3 -Cl 4 2.80 0.50 0.034 74. LP ( 2)Cl 5 /174. BD*( 1)Al 3 -Br 8 2.65 0.48 0.032 75. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.51 1.21 0.022 75. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.00 1.20 0.031 75. LP ( 1)Cl 6 /103. RY*( 1)Al 3 0.51 1.21 0.022 75. LP ( 1)Cl 6 /104. RY*( 2)Al 3 1.00 1.20 0.031 76. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Cl 2 2.80 0.50 0.034 76. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Br 7 2.65 0.48 0.032 76. LP ( 2)Cl 6 /171. BD*( 1)Al 3 -Cl 4 2.80 0.50 0.034 76. LP ( 2)Cl 6 /174. BD*( 1)Al 3 -Br 8 2.65 0.48 0.032 77. LP ( 1)Br 7 / 85. RY*( 3)Al 1 3.09 1.34 0.057 77. LP ( 1)Br 7 / 87. RY*( 5)Al 1 1.76 1.22 0.042 77. LP ( 1)Br 7 /167. BD*( 1)Al 1 -Cl 2 1.48 1.08 0.036 78. LP ( 2)Br 7 / 83. RY*( 1)Al 1 2.51 0.72 0.038 78. LP ( 2)Br 7 / 88. RY*( 6)Al 1 0.56 0.64 0.017 78. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 2 6.63 0.43 0.048 78. LP ( 2)Br 7 /168. BD*( 1)Al 1 -Cl 5 3.06 0.35 0.030 78. LP ( 2)Br 7 /169. BD*( 1)Al 1 -Cl 6 3.06 0.35 0.030 79. LP ( 3)Br 7 / 84. RY*( 2)Al 1 1.49 0.71 0.029 79. LP ( 3)Br 7 / 86. RY*( 4)Al 1 1.48 0.73 0.030 79. LP ( 3)Br 7 /168. BD*( 1)Al 1 -Cl 5 6.59 0.35 0.043 79. LP ( 3)Br 7 /169. BD*( 1)Al 1 -Cl 6 6.59 0.35 0.043 80. LP ( 1)Br 8 /105. RY*( 3)Al 3 3.09 1.34 0.057 80. LP ( 1)Br 8 /107. RY*( 5)Al 3 1.76 1.22 0.042 80. LP ( 1)Br 8 /171. BD*( 1)Al 3 -Cl 4 1.48 1.08 0.036 81. LP ( 2)Br 8 /103. RY*( 1)Al 3 2.51 0.72 0.038 81. LP ( 2)Br 8 /108. RY*( 6)Al 3 0.56 0.64 0.017 81. LP ( 2)Br 8 /171. BD*( 1)Al 3 -Cl 4 6.63 0.43 0.048 81. LP ( 2)Br 8 /172. BD*( 1)Al 3 -Cl 5 3.06 0.35 0.030 81. LP ( 2)Br 8 /173. BD*( 1)Al 3 -Cl 6 3.06 0.35 0.030 82. LP ( 3)Br 8 /104. RY*( 2)Al 3 1.49 0.71 0.029 82. LP ( 3)Br 8 /106. RY*( 4)Al 3 1.48 0.73 0.030 82. LP ( 3)Br 8 /172. BD*( 1)Al 3 -Cl 5 6.59 0.35 0.043 82. LP ( 3)Br 8 /173. BD*( 1)Al 3 -Cl 6 6.59 0.35 0.043 168. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 1.29 0.37 0.069 168. BD*( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 3.21 0.36 0.108 168. BD*( 1)Al 1 -Cl 5 /129. RY*( 7)Cl 5 0.70 0.56 0.068 168. BD*( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 2 1.97 0.08 0.034 168. BD*( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 7 2.94 0.05 0.035 169. BD*( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 1.29 0.37 0.069 169. BD*( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 3.21 0.36 0.108 169. BD*( 1)Al 1 -Cl 6 /139. RY*( 7)Cl 6 0.70 0.56 0.068 169. BD*( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 2 1.97 0.08 0.034 169. BD*( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Br 7 2.94 0.05 0.035 172. BD*( 1)Al 3 -Cl 5 /103. RY*( 1)Al 3 1.29 0.37 0.069 172. BD*( 1)Al 3 -Cl 5 /104. RY*( 2)Al 3 3.21 0.36 0.108 172. BD*( 1)Al 3 -Cl 5 /129. RY*( 7)Cl 5 0.70 0.56 0.068 172. BD*( 1)Al 3 -Cl 5 /171. BD*( 1)Al 3 -Cl 4 1.97 0.08 0.034 172. BD*( 1)Al 3 -Cl 5 /174. BD*( 1)Al 3 -Br 8 2.94 0.05 0.035 173. BD*( 1)Al 3 -Cl 6 /103. RY*( 1)Al 3 1.29 0.37 0.069 173. BD*( 1)Al 3 -Cl 6 /104. RY*( 2)Al 3 3.21 0.36 0.108 173. BD*( 1)Al 3 -Cl 6 /139. RY*( 7)Cl 6 0.70 0.56 0.068 173. BD*( 1)Al 3 -Cl 6 /171. BD*( 1)Al 3 -Cl 4 1.97 0.08 0.034 173. BD*( 1)Al 3 -Cl 6 /174. BD*( 1)Al 3 -Br 8 2.94 0.05 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 2 1.97666 -0.71718 168(g),169(g),170(g),85(g) 2. BD ( 1)Al 1 -Cl 5 1.96832 -0.66265 169(g),173(v),167(g),170(g) 172(g),174(v),171(v),84(g) 3. BD ( 1)Al 1 -Cl 6 1.96832 -0.66265 168(g),172(v),167(g),170(g) 173(g),174(v),171(v),84(g) 4. BD ( 1)Al 1 -Br 7 1.97138 -0.68014 168(g),169(g),85(g),167(g) 5. BD ( 1)Al 3 -Cl 4 1.97666 -0.71718 172(g),173(g),174(g),105(g) 6. BD ( 1)Al 3 -Cl 5 1.96832 -0.66265 173(g),169(v),171(g),174(g) 168(g),170(v),167(v),104(g) 7. BD ( 1)Al 3 -Cl 6 1.96832 -0.66265 172(g),168(v),171(g),174(g) 169(g),170(v),167(v),104(g) 8. BD ( 1)Al 3 -Br 8 1.97138 -0.68014 172(g),173(g),105(g),171(g) 9. CR ( 1)Al 1 2.00000 -55.45009 10. CR ( 2)Al 1 1.99946 -4.93121 172(v),173(v) 11. CR ( 3)Al 1 1.99996 -2.79499 12. CR ( 4)Al 1 1.99992 -2.79794 13. CR ( 5)Al 1 1.99991 -2.79959 14. CR ( 1)Cl 2 2.00000 -100.47894 15. CR ( 2)Cl 2 1.99978 -10.19453 85(v),83(v) 16. CR ( 3)Cl 2 1.99995 -7.22397 17. CR ( 4)Cl 2 1.99998 -7.22153 18. CR ( 5)Cl 2 1.99999 -7.22078 19. CR ( 1)Al 3 2.00000 -55.45009 20. CR ( 2)Al 3 1.99946 -4.93121 168(v),169(v) 21. CR ( 3)Al 3 1.99996 -2.79499 22. CR ( 4)Al 3 1.99992 -2.79794 23. CR ( 5)Al 3 1.99991 -2.79959 24. CR ( 1)Cl 4 2.00000 -100.47894 25. CR ( 2)Cl 4 1.99978 -10.19453 105(v),103(v) 26. CR ( 3)Cl 4 1.99995 -7.22397 27. CR ( 4)Cl 4 1.99998 -7.22153 28. CR ( 5)Cl 4 1.99999 -7.22078 29. CR ( 1)Cl 5 2.00000 -100.50938 30. CR ( 2)Cl 5 1.99979 -10.28492 84(v),104(v) 31. CR ( 3)Cl 5 1.99999 -7.27438 32. CR ( 4)Cl 5 1.99994 -7.27817 33. CR ( 5)Cl 5 1.99997 -7.27767 34. CR ( 1)Cl 6 2.00000 -100.50938 35. CR ( 2)Cl 6 1.99979 -10.28492 84(v),104(v) 36. CR ( 3)Cl 6 1.99999 -7.27438 37. CR ( 4)Cl 6 1.99994 -7.27817 38. CR ( 5)Cl 6 1.99997 -7.27767 39. CR ( 1)Br 7 2.00000 -476.57079 40. CR ( 2)Br 7 1.99992 -68.05617 85(v),87(v) 41. CR ( 3)Br 7 1.99979 -8.33567 85(v),167(v) 42. CR ( 4)Br 7 1.99999 -55.10687 43. CR ( 5)Br 7 1.99991 -7.84115 44. CR ( 6)Br 7 1.99999 -55.10593 45. CR ( 7)Br 7 1.99996 -7.83831 46. CR ( 8)Br 7 2.00000 -55.10547 47. CR ( 9)Br 7 1.99998 -7.83716 48. CR ( 10)Br 7 1.99996 -2.66361 49. CR ( 11)Br 7 1.99998 -2.66234 50. CR ( 12)Br 7 1.99999 -2.65962 51. CR ( 13)Br 7 1.99997 -2.66356 52. CR ( 14)Br 7 1.99998 -2.66019 53. CR ( 1)Br 8 2.00000 -476.57079 54. CR ( 2)Br 8 1.99992 -68.05617 105(v),107(v) 55. CR ( 3)Br 8 1.99979 -8.33567 105(v),171(v) 56. CR ( 4)Br 8 1.99999 -55.10687 57. CR ( 5)Br 8 1.99991 -7.84115 58. CR ( 6)Br 8 1.99999 -55.10593 59. CR ( 7)Br 8 1.99996 -7.83831 60. CR ( 8)Br 8 2.00000 -55.10547 61. CR ( 9)Br 8 1.99998 -7.83716 62. CR ( 10)Br 8 1.99996 -2.66361 63. CR ( 11)Br 8 1.99998 -2.66234 64. CR ( 12)Br 8 1.99999 -2.65962 65. CR ( 13)Br 8 1.99997 -2.66356 66. CR ( 14)Br 8 1.99998 -2.66019 67. LP ( 1)Cl 2 1.98411 -0.88313 85(v),83(v),170(v),88(v) 87(v) 68. LP ( 2)Cl 2 1.93307 -0.33696 170(v),168(v),169(v),83(v) 85(v),87(v) 69. LP ( 3)Cl 2 1.92681 -0.33834 168(v),169(v),86(v),84(v) 70. LP ( 1)Cl 4 1.98411 -0.88313 105(v),103(v),174(v),108(v) 107(v) 71. LP ( 2)Cl 4 1.93307 -0.33696 174(v),172(v),173(v),103(v) 105(v),107(v) 72. LP ( 3)Cl 4 1.92681 -0.33834 172(v),173(v),106(v),104(v) 73. LP ( 1)Cl 5 1.98249 -0.80549 84(v),104(v),83(v),103(v) 74. LP ( 2)Cl 5 1.95396 -0.39096 167(v),171(v),170(v),174(v) 75. LP ( 1)Cl 6 1.98249 -0.80549 84(v),104(v),83(v),103(v) 76. LP ( 2)Cl 6 1.95396 -0.39096 167(v),171(v),170(v),174(v) 77. LP ( 1)Br 7 1.98213 -0.96216 85(v),87(v),167(v) 78. LP ( 2)Br 7 1.92274 -0.31456 167(v),168(v),169(v),83(v) 88(v) 79. LP ( 3)Br 7 1.91482 -0.31592 168(v),169(v),86(v),84(v) 80. LP ( 1)Br 8 1.98213 -0.96216 105(v),107(v),171(v) 81. LP ( 2)Br 8 1.92274 -0.31456 171(v),172(v),173(v),103(v) 108(v) 82. LP ( 3)Br 8 1.91482 -0.31592 172(v),173(v),106(v),104(v) 83. RY*( 1)Al 1 0.02709 0.40568 84. RY*( 2)Al 1 0.02373 0.39452 85. RY*( 3)Al 1 0.01903 0.37930 86. RY*( 4)Al 1 0.00910 0.41706 87. RY*( 5)Al 1 0.00457 0.25771 88. RY*( 6)Al 1 0.00302 0.32065 89. RY*( 7)Al 1 0.00197 0.21720 90. RY*( 8)Al 1 0.00179 0.33173 91. RY*( 9)Al 1 0.00061 0.20386 92. RY*( 10)Al 1 0.00001 1.96716 93. RY*( 1)Cl 2 0.00026 0.79302 94. RY*( 2)Cl 2 0.00014 0.82338 95. RY*( 3)Cl 2 0.00012 0.61382 96. RY*( 4)Cl 2 0.00011 0.69418 97. RY*( 5)Cl 2 0.00007 0.79713 98. RY*( 6)Cl 2 0.00004 0.76113 99. RY*( 7)Cl 2 0.00002 0.85125 100. RY*( 8)Cl 2 0.00001 0.85273 101. RY*( 9)Cl 2 0.00000 4.13096 102. RY*( 10)Cl 2 0.00000 0.85326 103. RY*( 1)Al 3 0.02709 0.40568 104. RY*( 2)Al 3 0.02373 0.39452 105. RY*( 3)Al 3 0.01903 0.37930 106. RY*( 4)Al 3 0.00910 0.41706 107. RY*( 5)Al 3 0.00457 0.25771 108. RY*( 6)Al 3 0.00302 0.32065 109. RY*( 7)Al 3 0.00197 0.21720 110. RY*( 8)Al 3 0.00179 0.33173 111. RY*( 9)Al 3 0.00061 0.20386 112. RY*( 10)Al 3 0.00001 1.96716 113. RY*( 1)Cl 4 0.00026 0.79302 114. RY*( 2)Cl 4 0.00014 0.82338 115. RY*( 3)Cl 4 0.00012 0.61382 116. RY*( 4)Cl 4 0.00011 0.69418 117. RY*( 5)Cl 4 0.00007 0.79713 118. RY*( 6)Cl 4 0.00004 0.76113 119. RY*( 7)Cl 4 0.00002 0.85125 120. RY*( 8)Cl 4 0.00001 0.85273 121. RY*( 9)Cl 4 0.00000 4.13096 122. RY*( 10)Cl 4 0.00000 0.85326 123. RY*( 1)Cl 5 0.00039 0.76022 124. RY*( 2)Cl 5 0.00033 0.77216 125. RY*( 3)Cl 5 0.00028 0.82612 126. RY*( 4)Cl 5 0.00025 1.06079 127. RY*( 5)Cl 5 0.00018 0.78365 128. RY*( 6)Cl 5 0.00015 0.63046 129. RY*( 7)Cl 5 0.00015 0.59455 130. RY*( 8)Cl 5 0.00006 0.55233 131. RY*( 9)Cl 5 0.00002 0.88269 132. RY*( 10)Cl 5 0.00000 4.14553 133. RY*( 1)Cl 6 0.00039 0.76022 134. RY*( 2)Cl 6 0.00033 0.77216 135. RY*( 3)Cl 6 0.00028 0.82612 136. RY*( 4)Cl 6 0.00025 1.06079 137. RY*( 5)Cl 6 0.00018 0.78365 138. RY*( 6)Cl 6 0.00015 0.63046 139. RY*( 7)Cl 6 0.00015 0.59455 140. RY*( 8)Cl 6 0.00006 0.55233 141. RY*( 9)Cl 6 0.00002 0.88269 142. RY*( 10)Cl 6 0.00000 4.14553 143. RY*( 1)Br 7 0.00027 0.71148 144. RY*( 2)Br 7 0.00021 0.88068 145. RY*( 3)Br 7 0.00014 0.55268 146. RY*( 4)Br 7 0.00009 0.54499 147. RY*( 5)Br 7 0.00005 0.53861 148. RY*( 6)Br 7 0.00004 4.62256 149. RY*( 7)Br 7 0.00003 4.01676 150. RY*( 8)Br 7 0.00002 0.46890 151. RY*( 9)Br 7 0.00001 10.48869 152. RY*( 10)Br 7 0.00000 43.56251 153. RY*( 11)Br 7 0.00000 22.07666 154. RY*( 12)Br 7 0.00001 3.21241 155. RY*( 1)Br 8 0.00027 0.71148 156. RY*( 2)Br 8 0.00021 0.88068 157. RY*( 3)Br 8 0.00014 0.55268 158. RY*( 4)Br 8 0.00009 0.54499 159. RY*( 5)Br 8 0.00005 0.53861 160. RY*( 6)Br 8 0.00004 4.62256 161. RY*( 7)Br 8 0.00003 4.01676 162. RY*( 8)Br 8 0.00002 0.46890 163. RY*( 9)Br 8 0.00001 10.48869 164. RY*( 10)Br 8 0.00000 43.56251 165. RY*( 11)Br 8 0.00000 22.07666 166. RY*( 12)Br 8 0.00001 3.21241 167. BD*( 1)Al 1 -Cl 2 0.07995 0.11399 168. BD*( 1)Al 1 -Cl 5 0.13494 0.03432 172(g),169(g),173(v),84(g) 170(g),167(g),83(g),129(g) 169. BD*( 1)Al 1 -Cl 6 0.13494 0.03432 173(g),168(g),172(v),84(g) 170(g),167(g),83(g),139(g) 170. BD*( 1)Al 1 -Br 7 0.07294 0.08874 171. BD*( 1)Al 3 -Cl 4 0.07995 0.11399 172. BD*( 1)Al 3 -Cl 5 0.13494 0.03432 168(g),173(g),169(v),104(g) 174(g),171(g),103(g),129(g) 173. BD*( 1)Al 3 -Cl 6 0.13494 0.03432 169(g),172(g),168(v),104(g) 174(g),171(g),103(g),139(g) 174. BD*( 1)Al 3 -Br 8 0.07294 0.08874 ------------------------------- Total Lewis 162.96576 ( 99.3694%) Valence non-Lewis 0.84554 ( 0.5156%) Rydberg non-Lewis 0.18870 ( 0.1151%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 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 --- -4.9219 -3.1867 -0.0096 0.0060 0.0064 2.6066 Low frequencies --- 14.9013 52.1840 73.8329 Diagonal vibrational polarizability: 66.1909102 95.3118212 34.6539902 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 BU AU AG Frequencies -- 14.9013 52.1840 73.8329 Red. masses -- 43.7356 46.5823 52.4068 Frc consts -- 0.0057 0.0747 0.1683 IR Inten -- 0.3224 0.0127 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.10 0.00 0.00 0.00 0.15 0.21 0.13 0.00 2 17 0.11 0.47 0.00 0.00 0.00 0.56 0.32 0.35 0.00 3 13 -0.08 0.10 0.00 0.00 0.00 0.15 -0.21 -0.13 0.00 4 17 0.11 0.47 0.00 0.00 0.00 0.56 -0.32 -0.35 0.00 5 17 -0.37 0.10 0.00 0.00 0.00 0.15 0.00 0.00 -0.08 6 17 -0.37 0.10 0.00 0.00 0.00 0.15 0.00 0.00 0.08 7 35 0.14 -0.29 0.00 0.00 0.00 -0.37 0.04 0.46 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.37 -0.04 -0.46 0.00 4 5 6 AG BG AU Frequencies -- 105.1367 116.0803 121.6214 Red. masses -- 39.1101 36.5242 34.9306 Frc consts -- 0.2547 0.2900 0.3044 IR Inten -- 0.0000 0.0000 7.0510 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.09 0.00 0.00 0.33 2 17 -0.02 0.59 0.00 0.00 0.00 -0.24 0.00 0.00 -0.40 3 13 0.29 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.33 4 17 0.02 -0.59 0.00 0.00 0.00 0.24 0.00 0.00 -0.40 5 17 0.00 0.00 -0.04 0.64 0.07 0.00 0.00 0.00 0.46 6 17 0.00 0.00 0.04 -0.64 -0.07 0.00 0.00 0.00 0.46 7 35 -0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 8 35 0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.14 7 8 9 BU BG BU Frequencies -- 124.2489 160.2576 162.0938 Red. masses -- 37.6460 31.3452 38.9589 Frc consts -- 0.3424 0.4743 0.6031 IR Inten -- 11.7094 0.0000 6.8806 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.53 -0.19 0.04 0.00 2 17 0.40 0.29 0.00 0.00 0.00 -0.27 -0.07 0.29 0.00 3 13 0.08 -0.30 0.00 0.00 0.00 -0.53 -0.19 0.04 0.00 4 17 0.40 0.29 0.00 0.00 0.00 0.27 -0.07 0.29 0.00 5 17 -0.05 -0.32 0.00 0.05 -0.38 0.00 0.56 0.06 0.00 6 17 -0.05 -0.32 0.00 -0.05 0.38 0.00 0.56 0.06 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.10 -0.15 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.10 -0.15 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 194.9218 265.2831 285.9076 Red. masses -- 36.2850 31.0400 37.8652 Frc consts -- 0.8123 1.2870 1.8237 IR Inten -- 0.0000 0.0000 33.5657 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.41 0.00 0.00 0.00 0.50 0.15 -0.14 0.00 2 17 0.42 -0.08 0.00 0.00 0.00 0.04 0.33 -0.19 0.00 3 13 -0.15 0.41 0.00 0.00 0.00 -0.50 0.15 -0.14 0.00 4 17 -0.42 0.08 0.00 0.00 0.00 -0.04 0.33 -0.19 0.00 5 17 0.00 0.00 0.29 0.00 0.50 0.00 -0.04 0.52 0.00 6 17 0.00 0.00 -0.29 0.00 -0.50 0.00 -0.04 0.52 0.00 7 35 -0.22 -0.04 0.00 0.00 0.00 0.02 -0.18 -0.10 0.00 8 35 0.22 0.04 0.00 0.00 0.00 -0.02 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 310.1670 412.8823 430.8326 Red. masses -- 36.7264 29.3397 30.4786 Frc consts -- 2.0817 2.9468 3.3332 IR Inten -- 0.0000 137.4604 412.4736 Atom AN X Y Z X Y Z X Y Z 1 13 -0.11 -0.01 0.00 0.00 0.00 0.59 0.16 0.61 0.00 2 17 -0.21 0.14 0.00 0.00 0.00 -0.04 0.17 -0.11 0.00 3 13 0.11 0.01 0.00 0.00 0.00 0.59 0.16 0.61 0.00 4 17 0.21 -0.14 0.00 0.00 0.00 -0.04 0.17 -0.11 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.19 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.19 0.00 7 35 0.13 0.08 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 8 35 -0.13 -0.08 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 16 17 18 AG AG BU Frequencies -- 471.1363 577.4222 585.2053 Red. masses -- 29.8360 29.4260 29.3745 Frc consts -- 3.9020 5.7805 5.9270 IR Inten -- 0.0000 0.0000 306.8841 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.62 0.00 0.60 -0.13 0.00 0.62 -0.08 0.00 2 17 0.12 -0.09 0.00 -0.30 0.16 0.00 -0.29 0.14 0.00 3 13 -0.20 -0.62 0.00 -0.60 0.13 0.00 0.62 -0.08 0.00 4 17 -0.12 0.09 0.00 0.30 -0.16 0.00 -0.29 0.14 0.00 5 17 0.00 0.00 0.17 0.00 0.00 -0.02 -0.02 0.00 0.00 6 17 0.00 0.00 -0.17 0.00 0.00 0.02 -0.02 0.00 0.00 7 35 -0.12 -0.07 0.00 -0.07 -0.03 0.00 -0.07 -0.04 0.00 8 35 0.12 0.07 0.00 0.07 0.03 0.00 -0.07 -0.04 0.00 ------------------- - 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 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2886.757067754.710449306.25888 X 0.39471 0.91881 0.00000 Y 0.91881 -0.39471 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03000 0.01117 0.00931 Rotational constants (GHZ): 0.62518 0.23273 0.19393 Zero-point vibrational energy 26701.3 (Joules/Mol) 6.38177 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.44 75.08 106.23 151.27 167.01 (Kelvin) 174.99 178.77 230.57 233.22 280.45 381.68 411.36 446.26 594.04 619.87 677.86 830.78 841.98 Zero-point correction= 0.010170 (Hartree/Particle) Thermal correction to Energy= 0.022635 Thermal correction to Enthalpy= 0.023579 Thermal correction to Gibbs Free Energy= -0.033260 Sum of electronic and zero-point Energies= -7469.527412 Sum of electronic and thermal Energies= -7469.514947 Sum of electronic and thermal Enthalpies= -7469.514003 Sum of electronic and thermal Free Energies= -7469.570842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.204 36.653 119.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.321 Vibrational 12.426 30.691 43.841 Vibration 1 0.593 1.986 7.219 Vibration 2 0.596 1.977 4.733 Vibration 3 0.599 1.966 4.048 Vibration 4 0.605 1.945 3.357 Vibration 5 0.608 1.936 3.165 Vibration 6 0.609 1.931 3.074 Vibration 7 0.610 1.929 3.033 Vibration 8 0.622 1.891 2.547 Vibration 9 0.622 1.889 2.525 Vibration 10 0.636 1.847 2.181 Vibration 11 0.671 1.737 1.627 Vibration 12 0.684 1.700 1.498 Vibration 13 0.699 1.654 1.361 Vibration 14 0.777 1.442 0.916 Vibration 15 0.792 1.403 0.856 Vibration 16 0.828 1.314 0.734 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.198865D+16 15.298557 35.226230 Total V=0 0.947161D+20 19.976424 45.997416 Vib (Bot) 0.296960D+01 0.472698 1.088427 Vib (Bot) 1 0.139035D+02 1.143123 2.632137 Vib (Bot) 2 0.396057D+01 0.597758 1.376388 Vib (Bot) 3 0.279188D+01 0.445897 1.026716 Vib (Bot) 4 0.195002D+01 0.290039 0.667841 Vib (Bot) 5 0.176206D+01 0.246020 0.566482 Vib (Bot) 6 0.167964D+01 0.225217 0.518580 Vib (Bot) 7 0.164310D+01 0.215663 0.496584 Vib (Bot) 8 0.126140D+01 0.100854 0.232226 Vib (Bot) 9 0.124641D+01 0.095659 0.220264 Vib (Bot) 10 0.102491D+01 0.010687 0.024608 Vib (Bot) 11 0.730250D+00 -0.136529 -0.314369 Vib (Bot) 12 0.670348D+00 -0.173699 -0.399958 Vib (Bot) 13 0.609590D+00 -0.214962 -0.494969 Vib (Bot) 14 0.427579D+00 -0.368983 -0.849615 Vib (Bot) 15 0.404161D+00 -0.393446 -0.905943 Vib (Bot) 16 0.357673D+00 -0.446514 -1.028136 Vib (Bot) 17 0.264582D+00 -0.577440 -1.329605 Vib (Bot) 18 0.259032D+00 -0.586646 -1.350803 Vib (V=0) 0.141437D+06 5.150564 11.859612 Vib (V=0) 1 0.144124D+02 1.158738 2.668092 Vib (V=0) 2 0.449201D+01 0.652440 1.502299 Vib (V=0) 3 0.333630D+01 0.523265 1.204863 Vib (V=0) 4 0.251310D+01 0.400210 0.921518 Vib (V=0) 5 0.233162D+01 0.367658 0.846565 Vib (V=0) 6 0.225248D+01 0.352661 0.812033 Vib (V=0) 7 0.221749D+01 0.345862 0.796376 Vib (V=0) 8 0.185689D+01 0.268785 0.618901 Vib (V=0) 9 0.184295D+01 0.265515 0.611370 Vib (V=0) 10 0.164037D+01 0.214942 0.494923 Vib (V=0) 11 0.138502D+01 0.141457 0.325716 Vib (V=0) 12 0.133628D+01 0.125898 0.289891 Vib (V=0) 13 0.128842D+01 0.110056 0.253413 Vib (V=0) 14 0.115789D+01 0.063669 0.146603 Vib (V=0) 15 0.114292D+01 0.058016 0.133586 Vib (V=0) 16 0.111476D+01 0.047181 0.108639 Vib (V=0) 17 0.106569D+01 0.027630 0.063621 Vib (V=0) 18 0.106311D+01 0.026580 0.061203 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.258340D+07 6.412192 14.764617 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000028554 0.000113565 0.000000000 2 17 0.000051038 -0.000054558 0.000000000 3 13 -0.000028554 -0.000113565 0.000000000 4 17 -0.000051038 0.000054558 0.000000000 5 17 0.000000000 0.000000000 -0.000016397 6 17 0.000000000 0.000000000 0.000016397 7 35 -0.000009265 0.000004809 0.000000000 8 35 0.000009265 -0.000004809 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113565 RMS 0.000040488 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. ITU= 0 Eigenvalues --- 0.00040 0.00530 0.01115 0.01715 0.01925 Eigenvalues --- 0.02086 0.02399 0.03116 0.03963 0.05513 Eigenvalues --- 0.08491 0.12145 0.13964 0.19199 0.24314 Eigenvalues --- 0.28391 0.39182 0.39967 Angle between quadratic step and forces= 54.46 degrees. ClnCor: largest displacement from symmetrization is 3.22D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.75D-26 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000014 0.000000 0.000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00003 0.00000 0.00188 0.00179 0.00179 Y1 3.04962 0.00011 0.00000 0.00100 0.00100 3.05062 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.51146 0.00005 0.00000 0.00103 0.00089 -3.51056 Y2 4.88605 -0.00005 0.00000 -0.00127 -0.00137 4.88468 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 -0.00003 0.00000 -0.00188 -0.00179 -0.00179 Y3 -3.04962 -0.00011 0.00000 -0.00100 -0.00100 -3.05062 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.51146 -0.00005 0.00000 -0.00103 -0.00089 3.51056 Y4 -4.88605 0.00005 0.00000 0.00127 0.00137 -4.88468 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.08961 -0.00002 0.00000 -0.00057 -0.00057 3.08905 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.08961 0.00002 0.00000 0.00057 0.00057 -3.08905 X7 3.66076 -0.00001 0.00000 0.00088 0.00074 3.66150 Y7 5.13211 0.00000 0.00000 0.00231 0.00241 5.13452 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.66076 0.00001 0.00000 -0.00088 -0.00074 -3.66150 Y8 -5.13211 0.00000 0.00000 -0.00231 -0.00241 -5.13452 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.002410 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-2.962128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|PH W417|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||trans frequency and MOs||0,1|Al,0.,1.61379,0.|Cl,-1.858184,2.5 85585,0.|Al,0.,-1.61379,0.|Cl,1.858184,-2.585585,0.|Cl,0.,0.,1.634952| Cl,0.,0.,-1.634952|Br,1.93719,2.715795,0.|Br,-1.93719,-2.715795,0.||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-7469.5375821|RMSD=1.104e-009|RMS F=4.049e-005|ZeroPoint=0.01017|Thermal=0.022635|Dipole=0.,0.,0.|Dipole Deriv=1.8744724,0.0605027,0.,0.094905,2.2044398,0.,0.,0.,1.2396127,-0. 8531711,0.3096546,0.,0.2130477,-0.5778957,0.,0.,0.,-0.3114924,1.874472 4,0.0605026,0.,0.094905,2.2044399,0.,0.,0.,1.2396127,-0.8531711,0.3096 546,0.,0.2130477,-0.5778957,0.,0.,0.,-0.3114924,-0.311526,-0.0344509,0 .,-0.063953,-1.1207835,0.,0.,0.,-0.6919214,-0.311526,-0.0344509,0.,-0. 063953,-1.1207836,0.,0.,0.,-0.6919214,-0.7097753,-0.3357063,0.,-0.2439 997,-0.5057606,0.,0.,0.,-0.2361989,-0.7097753,-0.3357062,0.,-0.2439997 ,-0.5057606,0.,0.,0.,-0.2361989|Polar=121.4320811,5.7721826,124.303871 4,0.,0.,87.1932072|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.252 14188,-0.00178203,0.15664255,0.,0.,0.07977543,-0.12593032,0.05773045,0 .,0.13574886,0.05966786,-0.04031759,0.,-0.06626141,0.04613617,0.,0.,-0 .00920316,0.,0.,0.00820061,0.00599230,-0.00018700,0.,-0.00150310,-0.00 011158,0.,0.25214191,-0.00018700,-0.02282746,0.,-0.00278409,0.00308740 ,0.,-0.00178200,0.15664256,0.,0.,0.03618705,0.,0.,-0.00465219,0.,0.,0. 07977543,-0.00150310,-0.00278409,0.,-0.00006004,0.00059322,0.,-0.12593 032,0.05773045,0.,0.13574886,-0.00011158,0.00308740,0.,0.00059322,-0.0 0062277,0.,0.05966786,-0.04031759,0.,-0.06626141,0.04613617,0.,0.,-0.0 0465219,0.,0.,0.00068780,0.,0.,-0.00920316,0.,0.,0.00820061,-0.0090093 8,-0.00026364,0.00004689,-0.00063210,0.00450362,-0.00307412,-0.0090093 8,-0.00026364,-0.00004689,-0.00063210,0.00450362,0.00307412,0.01756001 ,-0.00017992,-0.02944447,0.01428542,0.00432474,-0.00492917,0.00546638, -0.00017992,-0.02944447,-0.01428541,0.00432474,-0.00492917,-0.00546638 ,0.00027953,0.07097670,0.00028676,0.02431985,-0.04449332,-0.00099619,0 .00248201,0.00085768,-0.00028676,-0.02431985,-0.04449332,0.00099619,-0 .00248201,0.00085768,0.,0.,0.10573902,-0.00900938,-0.00026364,-0.00004 689,-0.00063210,0.00450362,0.00307412,-0.00900938,-0.00026364,0.000046 89,-0.00063210,0.00450362,-0.00307412,0.00334269,-0.00013954,0.,0.0175 6001,-0.00017992,-0.02944447,-0.01428542,0.00432474,-0.00492917,-0.005 46638,-0.00017992,-0.02944447,0.01428541,0.00432474,-0.00492917,0.0054 6638,-0.00013954,0.00741787,0.,0.00027953,0.07097670,-0.00028676,-0.02 431985,-0.04449332,0.00099619,-0.00248201,0.00085768,0.00028676,0.0243 1985,-0.04449332,-0.00099619,0.00248201,0.00085768,0.,0.,-0.01988981,0 .,0.,0.10573902,-0.11119184,-0.05533575,0.,-0.00797676,-0.00237249,0., -0.00149015,0.00288569,0.,0.00098556,-0.00052284,0.,-0.00080987,-0.004 21481,0.00090985,-0.00080987,-0.00421481,-0.00090985,0.12134794,-0.057 29153,-0.04069615,0.,0.00151459,0.00219625,0.,0.00006411,0.00300020,0. ,0.00055777,-0.00062113,0.,-0.00430998,-0.00482365,0.00256917,-0.00430 998,-0.00482365,-0.00256917,0.06429795,0.04635709,0.,0.,-0.00871130,0. ,0.,0.00267070,0.,0.,-0.00440920,0.,0.,0.00058088,0.00303526,0.0054326 6,0.00071104,-0.00303526,-0.00543266,0.00071104,0.,0.,0.00774722,-0.00 149015,0.00288569,0.,0.00098556,-0.00052284,0.,-0.11119187,-0.05533577 ,0.,-0.00797676,-0.00237249,0.,-0.00080987,-0.00421481,-0.00090985,-0. 00080987,-0.00421481,0.00090985,-0.00005501,-0.00052293,0.,0.12134797, 0.00006411,0.00300020,0.,0.00055777,-0.00062113,0.,-0.05729155,-0.0406 9617,0.,0.00151459,0.00219625,0.,-0.00430998,-0.00482365,-0.00256917,- 0.00430998,-0.00482365,0.00256917,-0.00052293,-0.00058896,0.,0.0642979 7,0.04635710,0.,0.,-0.00440920,0.,0.,0.00058088,0.,0.,-0.00871130,0.,0 .,0.00267070,-0.00303526,-0.00543266,0.00071104,0.00303526,0.00543266, 0.00071104,0.,0.,0.00069962,0.,0.,0.00774722||-0.00002855,-0.00011356, 0.,-0.00005104,0.00005456,0.,0.00002855,0.00011356,0.,0.00005104,-0.00 005456,0.,0.,0.,0.00001640,0.,0.,-0.00001640,0.00000927,-0.00000481,0. ,-0.00000927,0.00000481,0.|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:37:18 2019.