Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6868. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 06-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\gmg216\Desktop\second_year_lab\AlBr2Cl4Aattempt2.chk 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; --------------------------- AlBr2Cl4Aattempt5MOanaylsis --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.69386 0.00108 Al 0. -1.69386 0.00108 Cl -1.81993 2.73967 -0.00139 Cl 1.81993 2.73967 -0.00139 Cl -1.81993 -2.73967 -0.00139 Cl 1.81993 -2.73967 -0.00139 Br 0. 0. 1.75561 Br 0. 0. -1.75371 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 1.693859 0.001080 2 13 0 0.000000 -1.693859 0.001080 3 17 0 -1.819932 2.739669 -0.001390 4 17 0 1.819932 2.739669 -0.001390 5 17 0 -1.819932 -2.739669 -0.001390 6 17 0 1.819932 -2.739669 -0.001390 7 35 0 0.000000 0.000000 1.755605 8 35 0 0.000000 0.000000 -1.753707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387718 0.000000 3 Cl 2.099018 4.792528 0.000000 4 Cl 2.099018 4.792528 3.639864 0.000000 5 Cl 4.792528 2.099018 5.479338 6.578127 0.000000 6 Cl 4.792528 2.099018 6.578127 5.479338 3.639864 7 Br 2.438753 2.438753 3.728937 3.728937 3.728937 8 Br 2.438942 2.438942 3.726735 3.726735 3.726735 6 7 8 6 Cl 0.000000 7 Br 3.728937 0.000000 8 Br 3.726735 3.509312 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(BrBr),SGV(Al2),X(Cl4)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.693859 0.001080 2 13 0 0.000000 -1.693859 0.001080 3 17 0 -1.819932 2.739669 -0.001390 4 17 0 1.819932 2.739669 -0.001390 5 17 0 -1.819932 -2.739669 -0.001390 6 17 0 1.819932 -2.739669 -0.001390 7 35 0 0.000000 0.000000 1.755605 8 35 0 0.000000 0.000000 -1.753707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324041 0.3029864 0.2989251 Standard basis: 6-31G(d,p) (6D, 7F) There are 65 symmetry adapted cartesian basis functions of A1 symmetry. There are 28 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 45 symmetry adapted cartesian basis functions of B2 symmetry. There are 65 symmetry adapted basis functions of A1 symmetry. There are 28 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 45 symmetry adapted basis functions of B2 symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.5376119500 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= 1.32D-03 NBF= 65 28 36 45 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 65 28 36 45 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 (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B1) (B1) (A2) (A2) (A1) (A1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (B1) Virtual (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=145233370. 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) = -7469.54264911 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.14241220D+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=145124458. 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= 1.01D+02 3.60D+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= 1.15D+01 8.93D-01. 15 vectors produced by pass 2 Test12= 5.03D-14 6.67D-09 XBig12= 7.89D-01 2.07D-01. 15 vectors produced by pass 3 Test12= 5.03D-14 6.67D-09 XBig12= 3.70D-02 4.60D-02. 15 vectors produced by pass 4 Test12= 5.03D-14 6.67D-09 XBig12= 3.54D-04 3.94D-03. 15 vectors produced by pass 5 Test12= 5.03D-14 6.67D-09 XBig12= 4.19D-06 3.88D-04. 13 vectors produced by pass 6 Test12= 5.03D-14 6.67D-09 XBig12= 4.10D-08 3.04D-05. 6 vectors produced by pass 7 Test12= 5.03D-14 6.67D-09 XBig12= 1.53D-10 2.12D-06. 3 vectors produced by pass 8 Test12= 5.03D-14 6.67D-09 XBig12= 3.98D-13 1.50D-07. InvSVY: IOpt=1 It= 1 EMax= 2.15D-15 Solved reduced A of dimension 112 with 15 vectors. Isotropic polarizability for W= 0.000000 111.70 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 (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A2) (B1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (B2) (A2) (B1) (B1) Virtual (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A2) (B1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B2) (B1) (B1) (A1) (A2) (A1) (A1) (A2) (B2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.98131-482.98095-101.55072-101.55072-101.55072 Alpha occ. eigenvalues -- -101.55072 -61.94420 -61.94214 -56.45967 -56.45930 Alpha occ. eigenvalues -- -56.45917 -56.45886 -56.45787 -56.45745 -56.16825 Alpha occ. eigenvalues -- -56.16825 -9.46928 -9.46926 -9.46926 -9.46926 Alpha occ. eigenvalues -- -8.65235 -8.65167 -7.22965 -7.22965 -7.22964 Alpha occ. eigenvalues -- -7.22964 -7.22506 -7.22506 -7.22503 -7.22503 Alpha occ. eigenvalues -- -7.22482 -7.22481 -7.22480 -7.22479 -6.59878 Alpha occ. eigenvalues -- -6.59849 -6.59796 -6.59768 -6.59300 -6.59272 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80020 -2.80020 -2.79915 Alpha occ. eigenvalues -- -2.79913 -2.79745 -2.79744 -2.71674 -2.71661 Alpha occ. eigenvalues -- -2.71646 -2.71633 -2.71259 -2.71230 -2.71196 Alpha occ. eigenvalues -- -2.71169 -2.71087 -2.71059 -0.85398 -0.83630 Alpha occ. eigenvalues -- -0.82771 -0.82704 -0.82559 -0.82546 -0.49122 Alpha occ. eigenvalues -- -0.48627 -0.43076 -0.42404 -0.41477 -0.39961 Alpha occ. eigenvalues -- -0.39946 -0.38325 -0.36985 -0.36691 -0.35371 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34437 -0.34258 -0.33647 Alpha occ. eigenvalues -- -0.33411 -0.33028 Alpha virt. eigenvalues -- -0.05554 -0.05402 -0.02851 0.01765 0.01975 Alpha virt. eigenvalues -- 0.02745 0.03744 0.04025 0.07823 0.09749 Alpha virt. eigenvalues -- 0.14029 0.14221 0.15207 0.15277 0.18611 Alpha virt. eigenvalues -- 0.20580 0.21983 0.25585 0.30725 0.31106 Alpha virt. eigenvalues -- 0.31432 0.32216 0.32755 0.34101 0.34637 Alpha virt. eigenvalues -- 0.35137 0.39406 0.39504 0.41320 0.41661 Alpha virt. eigenvalues -- 0.42998 0.43527 0.45944 0.47581 0.47899 Alpha virt. eigenvalues -- 0.48049 0.49029 0.50098 0.51712 0.53124 Alpha virt. eigenvalues -- 0.55521 0.55573 0.58548 0.58928 0.59162 Alpha virt. eigenvalues -- 0.59568 0.59934 0.61949 0.62826 0.64301 Alpha virt. eigenvalues -- 0.64753 0.65131 0.66689 0.70307 0.72121 Alpha virt. eigenvalues -- 0.72838 0.85080 0.85435 0.85520 0.85576 Alpha virt. eigenvalues -- 0.85590 0.85645 0.85810 0.85874 0.89279 Alpha virt. eigenvalues -- 0.89303 0.93300 0.93353 0.93799 0.93952 Alpha virt. eigenvalues -- 0.93981 0.97248 0.97333 0.98497 1.00834 Alpha virt. eigenvalues -- 1.05694 1.21738 1.22594 1.28084 1.28185 Alpha virt. eigenvalues -- 1.60227 1.70869 2.03353 2.06485 4.24639 Alpha virt. eigenvalues -- 4.26468 4.27890 4.28393 8.67053 8.79173 Alpha virt. eigenvalues -- 75.54505 77.78893 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -482.98131-482.98095-101.55072-101.55072-101.55072 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 -0.00001 -0.00002 -0.00002 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00002 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00002 -0.00005 0.00000 0.00000 0.00000 6 3S 0.00022 0.00011 0.00015 0.00011 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00007 8 3PY -0.00025 -0.00012 0.00002 0.00004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00276 0.00139 -0.00027 -0.00017 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00025 12 4PY -0.00107 -0.00054 -0.00006 -0.00013 0.00000 13 4PZ 0.00051 -0.00101 0.00000 0.00000 0.00000 14 5XX 0.00002 0.00001 0.00000 0.00001 0.00000 15 5YY -0.00011 -0.00006 -0.00004 -0.00004 0.00000 16 5ZZ -0.00019 -0.00010 -0.00006 -0.00005 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00007 -0.00013 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 -0.00001 -0.00002 0.00002 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00002 0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00002 -0.00005 0.00000 0.00000 0.00000 25 3S 0.00022 0.00011 0.00015 -0.00011 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 27 3PY 0.00025 0.00012 -0.00002 0.00004 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00276 0.00139 -0.00027 0.00017 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00025 31 4PY 0.00107 0.00054 0.00006 -0.00013 0.00000 32 4PZ 0.00051 -0.00101 0.00000 0.00000 0.00000 33 5XX 0.00002 0.00001 0.00000 -0.00001 0.00000 34 5YY -0.00011 -0.00006 -0.00004 0.00004 0.00000 35 5ZZ -0.00019 -0.00010 -0.00006 0.00005 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ -0.00007 0.00013 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.49800 0.49800 0.49800 40 2S 0.00003 0.00001 0.00758 0.00758 0.00758 41 2PX 0.00001 0.00001 0.00002 0.00002 0.00002 42 2PY 0.00000 0.00000 -0.00001 -0.00001 -0.00001 43 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 44 3S 0.00011 0.00006 -0.01053 -0.01053 -0.01053 45 3PX -0.00006 -0.00003 -0.00002 -0.00002 -0.00003 46 3PY -0.00001 -0.00001 0.00001 0.00001 0.00002 47 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 48 4S -0.00070 -0.00035 0.00092 0.00090 0.00096 49 4PX -0.00006 -0.00003 0.00004 0.00003 0.00002 50 4PY 0.00031 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1.99121 43 2PZ 1.99171 44 3S 1.45758 45 3PX 1.15601 46 3PY 1.22992 47 3PZ 1.25803 48 4S 0.53696 49 4PX 0.44139 50 4PY 0.55529 51 4PZ 0.63748 52 5XX -0.00444 53 5YY -0.01616 54 5ZZ -0.02029 55 5XY 0.00450 56 5XZ 0.00150 57 5YZ 0.00061 58 4 Cl 1S 1.99865 59 2S 1.98843 60 2PX 1.99045 61 2PY 1.99121 62 2PZ 1.99171 63 3S 1.45758 64 3PX 1.15601 65 3PY 1.22992 66 3PZ 1.25803 67 4S 0.53696 68 4PX 0.44139 69 4PY 0.55529 70 4PZ 0.63748 71 5XX -0.00444 72 5YY -0.01616 73 5ZZ -0.02029 74 5XY 0.00450 75 5XZ 0.00150 76 5YZ 0.00061 77 5 Cl 1S 1.99865 78 2S 1.98843 79 2PX 1.99045 80 2PY 1.99121 81 2PZ 1.99171 82 3S 1.45758 83 3PX 1.15601 84 3PY 1.22992 85 3PZ 1.25803 86 4S 0.53696 87 4PX 0.44139 88 4PY 0.55529 89 4PZ 0.63748 90 5XX -0.00444 91 5YY -0.01616 92 5ZZ -0.02029 93 5XY 0.00450 94 5XZ 0.00150 95 5YZ 0.00061 96 6 Cl 1S 1.99865 97 2S 1.98843 98 2PX 1.99045 99 2PY 1.99121 100 2PZ 1.99171 101 3S 1.45758 102 3PX 1.15601 103 3PY 1.22992 104 3PZ 1.25803 105 4S 0.53696 106 4PX 0.44139 107 4PY 0.55529 108 4PZ 0.63748 109 5XX -0.00444 110 5YY -0.01616 111 5ZZ -0.02029 112 5XY 0.00450 113 5XZ 0.00150 114 5YZ 0.00061 115 7 Br 1S 2.00288 116 2S 2.19171 117 3S 0.73200 118 4S 1.66191 119 5S 1.21455 120 6S 0.65528 121 7PX 1.99732 122 7PY 1.99681 123 7PZ 1.99698 124 8PX 1.99398 125 8PY 1.99262 126 8PZ 1.99296 127 9PX 1.04003 128 9PY 0.91744 129 9PZ 0.94850 130 10PX 0.88488 131 10PY 0.70857 132 10PZ 0.71867 133 11XX 1.05737 134 11YY 1.05618 135 11ZZ 1.05650 136 11XY 1.99066 137 11XZ 1.99069 138 11YZ 1.99006 139 12XX 0.07669 140 12YY 0.10657 141 12ZZ 0.10741 142 12XY 0.01137 143 12XZ 0.01363 144 12YZ 0.02562 145 8 Br 1S 2.00288 146 2S 2.19170 147 3S 0.73201 148 4S 1.66192 149 5S 1.21453 150 6S 0.65540 151 7PX 1.99732 152 7PY 1.99681 153 7PZ 1.99698 154 8PX 1.99398 155 8PY 1.99262 156 8PZ 1.99296 157 9PX 1.04000 158 9PY 0.91763 159 9PZ 0.94831 160 10PX 0.88498 161 10PY 0.70855 162 10PZ 0.71876 163 11XX 1.05737 164 11YY 1.05618 165 11ZZ 1.05650 166 11XY 1.99066 167 11XZ 1.99069 168 11YZ 1.99006 169 12XX 0.07668 170 12YY 0.10650 171 12ZZ 0.10743 172 12XY 0.01139 173 12XZ 0.01363 174 12YZ 0.02561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213661 -0.004532 0.411534 0.411534 -0.002967 -0.002967 2 Al -0.004532 11.213661 -0.002967 -0.002967 0.411534 0.411534 3 Cl 0.411534 -0.002967 16.844792 -0.018151 0.000011 -0.000002 4 Cl 0.411534 -0.002967 -0.018151 16.844792 -0.000002 0.000011 5 Cl -0.002967 0.411534 0.000011 -0.000002 16.844792 -0.018151 6 Cl -0.002967 0.411534 -0.000002 0.000011 -0.018151 16.844792 7 Br 0.223041 0.223041 -0.018147 -0.018147 -0.018147 -0.018147 8 Br 0.223094 0.223094 -0.018249 -0.018249 -0.018249 -0.018249 7 8 1 Al 0.223041 0.223094 2 Al 0.223041 0.223094 3 Cl -0.018147 -0.018249 4 Cl -0.018147 -0.018249 5 Cl -0.018147 -0.018249 6 Cl -0.018147 -0.018249 7 Br 34.800260 -0.043879 8 Br -0.043879 34.800738 Mulliken charges: 1 1 Al 0.527603 2 Al 0.527603 3 Cl -0.198820 4 Cl -0.198820 5 Cl -0.198820 6 Cl -0.198820 7 Br -0.129875 8 Br -0.130052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527603 2 Al 0.527603 3 Cl -0.198820 4 Cl -0.198820 5 Cl -0.198820 6 Cl -0.198820 7 Br -0.129875 8 Br -0.130052 APT charges: 1 1 Al 1.763460 2 Al 1.763460 3 Cl -0.589003 4 Cl -0.589003 5 Cl -0.589003 6 Cl -0.589003 7 Br -0.585427 8 Br -0.585480 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763460 2 Al 1.763460 3 Cl -0.589003 4 Cl -0.589003 5 Cl -0.589003 6 Cl -0.589003 7 Br -0.585427 8 Br -0.585480 Electronic spatial extent (au): = 3922.9490 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0168 Tot= 0.0168 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.6146 YY= -123.9950 ZZ= -105.0742 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0533 YY= -7.4337 ZZ= 11.4871 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0723 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0052 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0705 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1150.6381 YYYY= -2978.2043 ZZZZ= -754.3326 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.6033 XXZZ= -328.2204 YYZZ= -590.2213 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788537611950D+03 E-N=-2.137132722100D+04 KE= 7.430054240558D+03 Symmetry A1 KE= 4.370177888581D+03 Symmetry A2 KE= 5.654814111244D+02 Symmetry B1 KE= 1.148310094792D+03 Symmetry B2 KE= 1.346084846060D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -482.981314 583.749603 2 (A1)--O -482.980952 583.714658 3 (A1)--O -101.550716 136.906760 4 (B2)--O -101.550716 136.906757 5 (A2)--O -101.550716 136.906869 6 (B1)--O -101.550716 136.906852 7 (A1)--O -61.944200 119.364161 8 (A1)--O -61.942144 119.470900 9 (B2)--O -56.459673 117.117910 10 (B2)--O -56.459297 117.124242 11 (A1)--O -56.459174 117.128351 12 (A1)--O -56.458859 117.130788 13 (B1)--O -56.457867 117.135741 14 (B1)--O -56.457446 117.144880 15 (B2)--O -56.168250 79.150139 16 (A1)--O -56.168248 79.150366 17 (A2)--O -9.469280 21.543512 18 (B2)--O -9.469265 21.544333 19 (A1)--O -9.469262 21.544267 20 (B1)--O -9.469259 21.544133 21 (A1)--O -8.652346 27.583587 22 (A1)--O -8.651667 27.598909 23 (B1)--O -7.229654 20.536712 24 (A2)--O -7.229653 20.536958 25 (B2)--O -7.229640 20.538726 26 (A1)--O -7.229639 20.538931 27 (B2)--O -7.225058 20.547139 28 (A1)--O -7.225058 20.547204 29 (B1)--O -7.225033 20.551448 30 (A2)--O -7.225030 20.551982 31 (B2)--O -7.224820 20.544821 32 (A1)--O -7.224808 20.547054 33 (B1)--O -7.224799 20.548641 34 (A2)--O -7.224792 20.549769 35 (B2)--O -6.598775 26.129423 36 (B2)--O -6.598488 26.129628 37 (A1)--O -6.597959 26.133876 38 (A1)--O -6.597684 26.133951 39 (B1)--O -6.592998 26.144564 40 (B1)--O -6.592717 26.144958 41 (A1)--O -4.245522 10.772910 42 (B2)--O -4.245520 10.772660 43 (B2)--O -2.800198 9.816082 44 (A1)--O -2.800197 9.815373 45 (A1)--O -2.799148 9.806565 46 (B2)--O -2.799133 9.809368 47 (A2)--O -2.797449 9.806320 48 (B1)--O -2.797443 9.806907 49 (B2)--O -2.716742 21.383627 50 (A1)--O -2.716611 21.392493 51 (B2)--O -2.716461 21.383635 52 (A1)--O -2.716330 21.392484 53 (A2)--O -2.712586 21.398162 54 (A2)--O -2.712301 21.398195 55 (B1)--O -2.711964 21.398255 56 (B1)--O -2.711688 21.398249 57 (A1)--O -2.710872 21.396476 58 (A1)--O -2.710593 21.396493 59 (A1)--O -0.853981 3.259819 60 (B2)--O -0.836298 3.007039 61 (A1)--O -0.827713 3.354545 62 (A1)--O -0.827041 3.857176 63 (B1)--O -0.825594 3.138170 64 (A2)--O -0.825460 3.141416 65 (B2)--O -0.491218 2.039453 66 (A1)--O -0.486267 2.246318 67 (B2)--O -0.430764 2.123873 68 (A1)--O -0.424042 2.217391 69 (B1)--O -0.414775 2.143815 70 (A2)--O -0.399607 2.320496 71 (B2)--O -0.399460 2.326125 72 (A1)--O -0.383247 2.517171 73 (B1)--O -0.369849 2.287524 74 (B1)--O -0.366912 2.395489 75 (A1)--O -0.353710 2.185362 76 (A1)--O -0.353217 2.235000 77 (B2)--O -0.349923 2.277032 78 (A2)--O -0.344375 2.251505 79 (B2)--O -0.342582 2.370411 80 (A2)--O -0.336473 2.335522 81 (B1)--O -0.334114 2.471363 82 (B1)--O -0.330277 2.457345 83 (A1)--V -0.055537 2.392480 84 (B2)--V -0.054024 2.534946 85 (A1)--V -0.028511 1.579033 86 (A1)--V 0.017651 1.748140 87 (B2)--V 0.019751 1.240085 88 (B1)--V 0.027448 1.475035 89 (B2)--V 0.037437 1.868083 90 (A2)--V 0.040253 1.233937 91 (A1)--V 0.078229 1.122262 92 (B2)--V 0.097495 0.943843 93 (B2)--V 0.140288 1.464486 94 (A1)--V 0.142205 1.225106 95 (A1)--V 0.152069 1.363492 96 (B1)--V 0.152765 1.366251 97 (A2)--V 0.186115 1.536126 98 (B2)--V 0.205803 1.278467 99 (A1)--V 0.219828 1.681725 100 (A2)--V 0.255847 1.718012 101 (B1)--V 0.307251 1.884594 102 (B1)--V 0.311060 1.749066 103 (A2)--V 0.314322 1.708788 104 (A1)--V 0.322161 1.847297 105 (A1)--V 0.327550 2.007631 106 (B2)--V 0.341009 1.653300 107 (B2)--V 0.346366 1.484744 108 (A1)--V 0.351371 1.744654 109 (A1)--V 0.394065 2.625809 110 (B1)--V 0.395039 2.815853 111 (B2)--V 0.413201 2.057954 112 (A1)--V 0.416611 2.094672 113 (A1)--V 0.429976 2.184121 114 (B1)--V 0.435266 2.845954 115 (A2)--V 0.459445 2.279822 116 (B1)--V 0.475813 2.294713 117 (A2)--V 0.478992 2.091377 118 (B1)--V 0.480488 2.096648 119 (B2)--V 0.490291 1.943643 120 (A2)--V 0.500982 2.718215 121 (A1)--V 0.517124 2.879337 122 (A2)--V 0.531238 2.310558 123 (B2)--V 0.555210 2.912315 124 (A1)--V 0.555731 2.740565 125 (B1)--V 0.585478 3.027239 126 (B2)--V 0.589277 3.392643 127 (B1)--V 0.591622 2.775760 128 (B2)--V 0.595676 2.762763 129 (A1)--V 0.599340 2.120677 130 (A1)--V 0.619492 2.870716 131 (A2)--V 0.628258 3.108322 132 (B2)--V 0.643013 3.198111 133 (B1)--V 0.647532 3.151197 134 (A1)--V 0.651314 3.201958 135 (B2)--V 0.666887 2.559195 136 (B1)--V 0.703075 2.964149 137 (A2)--V 0.721212 2.557915 138 (A1)--V 0.728379 2.711987 139 (A1)--V 0.850800 2.786419 140 (B2)--V 0.854347 2.694865 141 (A2)--V 0.855197 2.625216 142 (B2)--V 0.855756 2.645759 143 (B1)--V 0.855905 2.629026 144 (B1)--V 0.856451 2.629339 145 (A1)--V 0.858102 2.692774 146 (A2)--V 0.858744 2.627806 147 (A1)--V 0.892791 2.898296 148 (A1)--V 0.893033 2.742319 149 (A2)--V 0.932999 2.792993 150 (B2)--V 0.933530 2.731614 151 (B2)--V 0.937991 3.098633 152 (A1)--V 0.939516 2.619628 153 (B1)--V 0.939811 2.799483 154 (B1)--V 0.972481 2.637422 155 (A2)--V 0.973326 2.647566 156 (B2)--V 0.984970 2.987417 157 (A1)--V 1.008343 2.778393 158 (B2)--V 1.056941 3.042245 159 (A1)--V 1.217383 3.173589 160 (B2)--V 1.225944 3.155278 161 (A2)--V 1.280836 3.216215 162 (B1)--V 1.281847 3.191747 163 (A1)--V 1.602272 6.561606 164 (A1)--V 1.708693 6.626745 165 (B2)--V 2.033534 6.188499 166 (A1)--V 2.064850 6.153092 167 (B1)--V 4.246392 14.866440 168 (A1)--V 4.264682 14.858995 169 (B2)--V 4.278902 14.847883 170 (A2)--V 4.283931 14.776333 171 (A1)--V 8.670532 33.715989 172 (A1)--V 8.791730 34.065854 173 (A1)--V 75.545050 346.963802 174 (A1)--V 77.788927 355.683781 Total kinetic energy from orbitals= 7.430054240558D+03 Exact polarizability: 113.152 0.000 128.056 0.000 0.000 93.898 Approx polarizability: 172.979 0.000 171.856 0.000 0.000 145.906 ******************************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: AlBr2Cl4Aattempt5MOanaylsis 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 -55.47148 2 Al 1 S Cor( 2S) 1.99959 -4.90798 3 Al 1 S Val( 3S) 0.62443 -0.22495 4 Al 1 S Ryd( 4S) 0.00131 0.15840 5 Al 1 S Ryd( 5S) 0.00001 1.99624 6 Al 1 px Cor( 2p) 1.99997 -2.79343 7 Al 1 px Val( 3p) 0.33277 -0.02440 8 Al 1 px Ryd( 4p) 0.00769 0.18028 9 Al 1 py Cor( 2p) 1.99993 -2.79631 10 Al 1 py Val( 3p) 0.32330 -0.05377 11 Al 1 py Ryd( 4p) 0.00476 0.17356 12 Al 1 pz Cor( 2p) 1.99993 -2.79832 13 Al 1 pz Val( 3p) 0.31960 -0.06964 14 Al 1 pz Ryd( 4p) 0.00417 0.14022 15 Al 1 dxy Ryd( 3d) 0.01411 0.54191 16 Al 1 dxz Ryd( 3d) 0.00899 0.41865 17 Al 1 dyz Ryd( 3d) 0.01117 0.49044 18 Al 1 dx2y2 Ryd( 3d) 0.01505 0.47746 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47656 20 Al 2 S Cor( 1S) 2.00000 -55.47148 21 Al 2 S Cor( 2S) 1.99959 -4.90798 22 Al 2 S Val( 3S) 0.62443 -0.22495 23 Al 2 S Ryd( 4S) 0.00131 0.15840 24 Al 2 S Ryd( 5S) 0.00001 1.99624 25 Al 2 px Cor( 2p) 1.99997 -2.79343 26 Al 2 px Val( 3p) 0.33277 -0.02440 27 Al 2 px Ryd( 4p) 0.00769 0.18028 28 Al 2 py Cor( 2p) 1.99993 -2.79631 29 Al 2 py Val( 3p) 0.32330 -0.05377 30 Al 2 py Ryd( 4p) 0.00476 0.17356 31 Al 2 pz Cor( 2p) 1.99993 -2.79832 32 Al 2 pz Val( 3p) 0.31960 -0.06964 33 Al 2 pz Ryd( 4p) 0.00417 0.14022 34 Al 2 dxy Ryd( 3d) 0.01411 0.54191 35 Al 2 dxz Ryd( 3d) 0.00899 0.41865 36 Al 2 dyz Ryd( 3d) 0.01117 0.49044 37 Al 2 dx2y2 Ryd( 3d) 0.01505 0.47746 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47656 39 Cl 3 S Cor( 1S) 2.00000 -100.48613 40 Cl 3 S Cor( 2S) 1.99978 -10.18449 41 Cl 3 S Val( 3S) 1.88726 -1.09003 42 Cl 3 S Ryd( 4S) 0.00015 0.71727 43 Cl 3 S Ryd( 5S) 0.00001 4.24994 44 Cl 3 px Cor( 2p) 1.99995 -7.22415 45 Cl 3 px Val( 3p) 1.79385 -0.36290 46 Cl 3 px Ryd( 4p) 0.00105 0.50334 47 Cl 3 py Cor( 2p) 1.99997 -7.22204 48 Cl 3 py Val( 3p) 1.88240 -0.34543 49 Cl 3 py Ryd( 4p) 0.00044 0.57000 50 Cl 3 pz Cor( 2p) 1.99999 -7.22115 51 Cl 3 pz Val( 3p) 1.92496 -0.33847 52 Cl 3 pz Ryd( 4p) 0.00031 0.52536 53 Cl 3 dxy Ryd( 3d) 0.00216 0.99695 54 Cl 3 dxz Ryd( 3d) 0.00092 0.88415 55 Cl 3 dyz Ryd( 3d) 0.00034 0.86618 56 Cl 3 dx2y2 Ryd( 3d) 0.00159 0.93200 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91546 58 Cl 4 S Cor( 1S) 2.00000 -100.48613 59 Cl 4 S Cor( 2S) 1.99978 -10.18449 60 Cl 4 S Val( 3S) 1.88726 -1.09003 61 Cl 4 S Ryd( 4S) 0.00015 0.71727 62 Cl 4 S Ryd( 5S) 0.00001 4.24994 63 Cl 4 px Cor( 2p) 1.99995 -7.22415 64 Cl 4 px Val( 3p) 1.79385 -0.36290 65 Cl 4 px Ryd( 4p) 0.00105 0.50334 66 Cl 4 py Cor( 2p) 1.99997 -7.22204 67 Cl 4 py Val( 3p) 1.88240 -0.34543 68 Cl 4 py Ryd( 4p) 0.00044 0.57000 69 Cl 4 pz Cor( 2p) 1.99999 -7.22115 70 Cl 4 pz Val( 3p) 1.92496 -0.33847 71 Cl 4 pz Ryd( 4p) 0.00031 0.52536 72 Cl 4 dxy Ryd( 3d) 0.00216 0.99695 73 Cl 4 dxz Ryd( 3d) 0.00092 0.88415 74 Cl 4 dyz Ryd( 3d) 0.00034 0.86618 75 Cl 4 dx2y2 Ryd( 3d) 0.00159 0.93200 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91546 77 Cl 5 S Cor( 1S) 2.00000 -100.48613 78 Cl 5 S Cor( 2S) 1.99978 -10.18449 79 Cl 5 S Val( 3S) 1.88726 -1.09003 80 Cl 5 S Ryd( 4S) 0.00015 0.71727 81 Cl 5 S Ryd( 5S) 0.00001 4.24994 82 Cl 5 px Cor( 2p) 1.99995 -7.22415 83 Cl 5 px Val( 3p) 1.79385 -0.36290 84 Cl 5 px Ryd( 4p) 0.00105 0.50334 85 Cl 5 py Cor( 2p) 1.99997 -7.22204 86 Cl 5 py Val( 3p) 1.88240 -0.34543 87 Cl 5 py Ryd( 4p) 0.00044 0.57000 88 Cl 5 pz Cor( 2p) 1.99999 -7.22115 89 Cl 5 pz Val( 3p) 1.92496 -0.33847 90 Cl 5 pz Ryd( 4p) 0.00031 0.52536 91 Cl 5 dxy Ryd( 3d) 0.00216 0.99695 92 Cl 5 dxz Ryd( 3d) 0.00092 0.88415 93 Cl 5 dyz Ryd( 3d) 0.00034 0.86618 94 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93200 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91546 96 Cl 6 S Cor( 1S) 2.00000 -100.48613 97 Cl 6 S Cor( 2S) 1.99978 -10.18449 98 Cl 6 S Val( 3S) 1.88726 -1.09003 99 Cl 6 S Ryd( 4S) 0.00015 0.71727 100 Cl 6 S Ryd( 5S) 0.00001 4.24994 101 Cl 6 px Cor( 2p) 1.99995 -7.22415 102 Cl 6 px Val( 3p) 1.79385 -0.36290 103 Cl 6 px Ryd( 4p) 0.00105 0.50334 104 Cl 6 py Cor( 2p) 1.99997 -7.22204 105 Cl 6 py Val( 3p) 1.88240 -0.34543 106 Cl 6 py Ryd( 4p) 0.00044 0.57000 107 Cl 6 pz Cor( 2p) 1.99999 -7.22115 108 Cl 6 pz Val( 3p) 1.92496 -0.33847 109 Cl 6 pz Ryd( 4p) 0.00031 0.52536 110 Cl 6 dxy Ryd( 3d) 0.00216 0.99695 111 Cl 6 dxz Ryd( 3d) 0.00092 0.88415 112 Cl 6 dyz Ryd( 3d) 0.00034 0.86618 113 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93200 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91546 115 Br 7 S Cor( 1S) 2.00000 -476.58810 116 Br 7 S Cor( 2S) 1.99992 -68.16250 117 Br 7 S Cor( 3S) 1.99979 -8.37810 118 Br 7 S Val( 4S) 1.86524 -1.17406 119 Br 7 S Ryd( 5S) 0.00062 2.50820 120 Br 7 S Ryd( 6S) 0.00009 18.77342 121 Br 7 S Ryd( 8S) 0.00000 43.99506 122 Br 7 S Ryd( 7S) 0.00000 21.89197 123 Br 7 px Cor( 2p) 2.00000 -54.68056 124 Br 7 px Cor( 3p) 1.99998 -8.36353 125 Br 7 px Val( 4p) 1.94209 -0.36146 126 Br 7 px Ryd( 5p) 0.00006 0.55915 127 Br 7 py Cor( 2p) 1.99999 -54.68276 128 Br 7 py Cor( 3p) 1.99990 -8.36820 129 Br 7 py Val( 4p) 1.71611 -0.37512 130 Br 7 py Ryd( 5p) 0.00013 0.70243 131 Br 7 pz Cor( 2p) 1.99999 -54.68211 132 Br 7 pz Cor( 3p) 1.99995 -8.36773 133 Br 7 pz Val( 4p) 1.80069 -0.38518 134 Br 7 pz Ryd( 5p) 0.00016 0.87463 135 Br 7 dxy Cor( 3d) 1.99999 -2.71256 136 Br 7 dxy Ryd( 4d) 0.00042 0.47013 137 Br 7 dxz Cor( 3d) 1.99999 -2.71195 138 Br 7 dxz Ryd( 4d) 0.00270 0.46182 139 Br 7 dyz Cor( 3d) 1.99993 -2.71663 140 Br 7 dyz Ryd( 4d) 0.00439 0.74104 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.71261 142 Br 7 dx2y2 Ryd( 4d) 0.00065 0.53663 143 Br 7 dz2 Cor( 3d) 1.99998 -2.71481 144 Br 7 dz2 Ryd( 4d) 0.00348 0.54060 145 Br 8 S Cor( 1S) 2.00000 -476.58807 146 Br 8 S Cor( 2S) 1.99992 -68.16197 147 Br 8 S Cor( 3S) 1.99979 -8.37778 148 Br 8 S Val( 4S) 1.86530 -1.17385 149 Br 8 S Ryd( 5S) 0.00062 2.50708 150 Br 8 S Ryd( 6S) 0.00009 18.74332 151 Br 8 S Ryd( 8S) 0.00000 44.01436 152 Br 8 S Ryd( 7S) 0.00000 21.90084 153 Br 8 px Cor( 2p) 2.00000 -54.68246 154 Br 8 px Cor( 3p) 1.99998 -8.36108 155 Br 8 px Val( 4p) 1.94214 -0.36121 156 Br 8 px Ryd( 5p) 0.00006 0.55924 157 Br 8 py Cor( 2p) 1.99999 -54.68465 158 Br 8 py Cor( 3p) 1.99990 -8.36574 159 Br 8 py Val( 4p) 1.71633 -0.37484 160 Br 8 py Ryd( 5p) 0.00013 0.70244 161 Br 8 pz Cor( 2p) 1.99999 -54.68401 162 Br 8 pz Cor( 3p) 1.99995 -8.36528 163 Br 8 pz Val( 4p) 1.80058 -0.38493 164 Br 8 pz Ryd( 5p) 0.00016 0.87440 165 Br 8 dxy Cor( 3d) 1.99999 -2.71228 166 Br 8 dxy Ryd( 4d) 0.00042 0.47032 167 Br 8 dxz Cor( 3d) 1.99999 -2.71167 168 Br 8 dxz Ryd( 4d) 0.00270 0.46201 169 Br 8 dyz Cor( 3d) 1.99993 -2.71635 170 Br 8 dyz Ryd( 4d) 0.00439 0.74113 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.71232 172 Br 8 dx2y2 Ryd( 4d) 0.00065 0.53681 173 Br 8 dz2 Cor( 3d) 1.99998 -2.71454 174 Br 8 dz2 Ryd( 4d) 0.00349 0.54081 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 1.32822 9.99942 1.60009 0.07227 11.67178 Al 2 1.32822 9.99942 1.60009 0.07227 11.67178 Cl 3 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 4 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 5 -0.49593 9.99970 7.48846 0.00777 17.49593 Cl 6 -0.49593 9.99970 7.48846 0.00777 17.49593 Br 7 -0.33624 27.99939 7.32413 0.01271 35.33624 Br 8 -0.33645 27.99939 7.32435 0.01271 35.33645 ======================================================================= * Total * 0.00000 115.99641 47.80253 0.20106 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80253 ( 99.5886% of 48) Natural Minimal Basis 163.79894 ( 99.8774% of 164) Natural Rydberg Basis 0.20106 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 8 [core]4S( 1.87)4p( 5.46)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) 1.90 162.98503 1.01497 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98863 ( 97.893% of 48) ================== ============================ Total Lewis 162.98503 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83485 ( 0.509% of 164) Rydberg non-Lewis 0.18012 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01497 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97664) BD ( 1)Al 1 -Cl 3 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.6953 -0.0441 0.0000 0.4367 0.0251 0.0000 -0.0002 0.0000 -0.1207 0.0002 -0.0001 0.0827 -0.0681 ( 82.86%) 0.9103*Cl 3 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.7231 -0.0227 0.0000 -0.4303 0.0096 0.0000 0.0016 0.0000 -0.0323 0.0001 -0.0001 0.0176 -0.0208 2. (1.97664) BD ( 1)Al 1 -Cl 4 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 -0.5449 0.0168 0.0017 0.0000 -0.6953 -0.0441 0.0000 -0.4367 -0.0251 0.0000 0.0002 0.0000 -0.1207 0.0002 0.0001 -0.0827 0.0681 ( 82.86%) 0.9103*Cl 4 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 -0.5381 0.0004 0.0024 0.0000 0.7231 -0.0227 0.0000 0.4303 -0.0096 0.0000 -0.0016 0.0000 -0.0323 0.0001 0.0001 -0.0176 0.0208 3. (1.96376) BD ( 1)Al 1 -Br 7 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.13( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0000 0.0000 0.0000 0.0002 -0.5365 -0.0153 0.0002 0.6928 0.0416 0.0000 0.0000 -0.1360 -0.0819 0.0466 ( 85.87%) 0.9267*Br 7 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0000 -0.0110 -0.0001 0.0258 4. (1.96377) BD ( 1)Al 1 -Br 8 ( 14.13%) 0.3758*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0000 0.0000 0.0000 0.0002 -0.5369 -0.0154 -0.0002 -0.6925 -0.0416 0.0000 0.0000 0.1361 -0.0820 0.0465 ( 85.87%) 0.9267*Br 8 s( 19.82%)p 4.04( 79.98%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4451 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0000 -0.0109 -0.0001 0.0258 5. (1.97664) BD ( 1)Al 2 -Cl 5 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.6953 -0.0441 0.0000 -0.4367 -0.0251 0.0000 -0.0002 0.0000 0.1207 0.0002 0.0001 0.0827 -0.0681 ( 82.86%) 0.9103*Cl 5 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.7231 -0.0227 0.0000 0.4303 -0.0096 0.0000 0.0016 0.0000 0.0323 0.0001 0.0001 0.0176 -0.0208 6. (1.97664) BD ( 1)Al 2 -Cl 6 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 -0.5449 0.0168 0.0017 0.0000 -0.6953 -0.0441 0.0000 0.4367 0.0251 0.0000 0.0002 0.0000 0.1207 0.0002 -0.0001 -0.0827 0.0681 ( 82.86%) 0.9103*Cl 6 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 -0.5381 0.0004 0.0024 0.0000 0.7231 -0.0227 0.0000 -0.4303 0.0096 0.0000 -0.0016 0.0000 0.0323 0.0001 -0.0001 -0.0176 0.0208 7. (1.96376) BD ( 1)Al 2 -Br 7 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.13( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0000 0.0000 0.0000 0.0002 -0.5365 -0.0153 -0.0002 -0.6928 -0.0416 0.0000 0.0000 -0.1360 0.0819 -0.0466 ( 85.87%) 0.9267*Br 7 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0110 0.0001 -0.0258 8. (1.96377) BD ( 1)Al 2 -Br 8 ( 14.13%) 0.3758*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0000 0.0000 0.0000 0.0002 -0.5369 -0.0154 0.0002 0.6925 0.0416 0.0000 0.0000 0.1361 0.0820 -0.0465 ( 85.87%) 0.9267*Br 8 s( 19.82%)p 4.04( 79.98%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4451 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0000 0.0109 0.0001 -0.0258 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. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 11. (1.99997) 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. (1.99993) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99992) 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)Al 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. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 16. (1.99997) CR ( 3)Al 2 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 17. (1.99993) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 18. (1.99992) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99978) CR ( 2)Cl 3 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 21. (1.99995) CR ( 3)Cl 3 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 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99997) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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. (1.99978) CR ( 2)Cl 5 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 31. (1.99995) CR ( 3)Cl 5 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 32. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99978) CR ( 2)Cl 6 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 36. (1.99995) CR ( 3)Cl 6 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 37. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)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 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 0.0002 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 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (2.00000) 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. (1.99998) CR ( 5)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 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 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. (1.99990) CR ( 7)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 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 0.0000 0.0000 0.0000 46. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99995) CR ( 9)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 0.0000 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. (1.99999) 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 0.0000 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 49. (1.99999) 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 -0.0002 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 0.0000 0.0000 0.0000 0.0000 50. (1.99993) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99998) 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 0.0000 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 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 -0.0001 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 0.0002 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 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (2.00000) 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. (1.99998) CR ( 5)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 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 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. (1.99990) CR ( 7)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 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 0.0000 0.0000 0.0000 60. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99995) CR ( 9)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 0.0000 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. (1.99999) 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 0.0000 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 63. (1.99999) 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 0.0002 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 0.0000 0.0000 0.0000 0.0000 64. (1.99993) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99998) 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 0.0000 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 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98375) LP ( 1)Cl 3 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0002 -0.4772 0.0075 0.0001 0.2498 -0.0039 0.0000 0.0001 0.0000 0.0093 0.0000 0.0000 -0.0058 0.0065 68. (1.93369) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.4974 0.0050 0.0000 0.8668 0.0093 0.0000 0.0008 0.0000 0.0114 0.0000 0.0000 0.0215 0.0004 69. (1.92636) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0001 0.0000 0.0000 -0.9996 -0.0116 0.0000 -0.0211 0.0123 0.0000 -0.0001 70. (1.98375) LP ( 1)Cl 4 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0002 0.4772 -0.0075 0.0001 0.2498 -0.0039 0.0000 0.0001 0.0000 -0.0093 0.0000 0.0000 -0.0058 0.0065 71. (1.93369) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.4974 -0.0050 0.0000 0.8668 0.0093 0.0000 0.0008 0.0000 -0.0114 0.0000 0.0000 0.0215 0.0004 72. (1.92636) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 0.0001 0.0000 0.0000 -0.9996 -0.0116 0.0000 0.0211 0.0123 0.0000 -0.0001 73. (1.98375) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0002 -0.4772 0.0075 -0.0001 -0.2498 0.0039 0.0000 0.0001 0.0000 -0.0093 0.0000 0.0000 -0.0058 0.0065 74. (1.93369) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.4974 0.0050 0.0000 -0.8668 -0.0093 0.0000 0.0008 0.0000 -0.0114 0.0000 0.0000 0.0215 0.0004 75. (1.92636) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.9996 -0.0116 0.0000 -0.0211 -0.0123 0.0000 -0.0001 76. (1.98375) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0002 0.4772 -0.0075 -0.0001 -0.2498 0.0039 0.0000 0.0001 0.0000 0.0093 0.0000 0.0000 -0.0058 0.0065 77. (1.93369) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.4974 -0.0050 0.0000 -0.8668 -0.0093 0.0000 0.0008 0.0000 0.0114 0.0000 0.0000 0.0215 0.0004 78. (1.92636) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.9996 -0.0116 0.0000 0.0211 -0.0123 0.0000 -0.0001 79. (1.98127) LP ( 1)Br 7 s( 60.34%)p 0.66( 39.62%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7767 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6294 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0040 0.0000 -0.0211 80. (1.94461) LP ( 2)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 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.98127) LP ( 1)Br 8 s( 60.36%)p 0.66( 39.59%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7769 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6292 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0040 0.0000 -0.0211 82. (1.94466) LP ( 2)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 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (0.02419) RY*( 1)Al 1 s( 0.48%)p34.19( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0299 0.0628 0.0027 0.0000 0.0000 0.0000 0.0000 0.1954 -0.3570 0.0000 -0.0003 0.0007 0.0000 0.0000 -0.0012 -0.8599 0.3002 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1777 0.5278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8305 -0.0013 0.0000 0.0000 0.0000 85. (0.02017) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0009 0.0000 0.1999 -0.3913 0.0000 0.0000 0.8983 -0.0014 -0.0006 86. (0.00899) RY*( 4)Al 1 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 0.0000 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 0.0000 0.0000 0.0000 0.0245 -0.5756 0.0000 0.0001 0.0014 0.0000 0.0000 0.0009 0.4728 0.5855 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5301 0.0018 0.0000 0.0000 0.0000 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.38%)d 0.19( 15.62%) 0.0000 0.0000 -0.0003 0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0110 0.0000 0.0224 0.9183 0.0000 0.0000 0.3949 -0.0003 -0.0139 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.26%)d99.99( 49.65%) 0.0000 0.0000 0.0140 0.0244 0.0101 0.0000 0.0000 0.0000 0.0000 0.0586 0.7064 0.0000 0.0005 0.0158 0.0000 0.0000 0.0079 -0.0319 0.7039 91. (0.00067) RY*( 9)Al 1 s( 89.36%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0000 0.0000 0.0000 0.0197 0.2006 0.0000 -0.0002 -0.0018 0.0000 0.0000 -0.0015 -0.0938 -0.2386 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02419) RY*( 1)Al 2 s( 0.48%)p34.19( 16.56%)d99.99( 82.95%) 0.0000 0.0000 0.0299 0.0628 0.0027 0.0000 0.0000 0.0000 0.0000 -0.1954 0.3570 0.0000 -0.0003 0.0007 0.0000 0.0000 0.0012 -0.8599 0.3002 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 31.02%)d 2.22( 68.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8305 0.0013 0.0000 0.0000 0.0000 95. (0.02017) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.31%)d 4.18( 80.69%) 0.0000 0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0009 0.0000 0.1999 -0.3913 0.0000 0.0000 -0.8983 -0.0014 -0.0006 96. (0.00899) RY*( 4)Al 2 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 1.0000 0.0000 0.0000 0.0000 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.63%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 0.0000 0.0000 0.0000 -0.0245 0.5756 0.0000 0.0001 0.0014 0.0000 0.0000 -0.0009 0.4728 0.5855 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.89%)d 0.39( 28.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0383 0.8470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5301 0.0018 0.0000 0.0000 0.0000 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.38%)d 0.19( 15.62%) 0.0000 0.0000 -0.0003 0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0010 0.0110 0.0000 0.0224 0.9183 0.0000 0.0000 -0.3949 -0.0003 -0.0139 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.26%)d99.99( 49.65%) 0.0000 0.0000 0.0140 0.0244 0.0101 0.0000 0.0000 0.0000 0.0000 -0.0586 -0.7064 0.0000 0.0005 0.0158 0.0000 0.0000 -0.0079 -0.0319 0.7039 101. (0.00067) RY*( 9)Al 2 s( 89.36%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.2006 0.0000 -0.0002 -0.0018 0.0000 0.0000 0.0015 -0.0938 -0.2386 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00022) RY*( 1)Cl 3 s( 59.06%)p 0.29( 17.35%)d 0.40( 23.59%) 0.0000 0.0000 0.0008 0.7682 -0.0219 0.0000 0.0117 0.1438 0.0000 0.0100 -0.3906 0.0000 0.0000 0.0003 -0.3250 0.0004 -0.0006 -0.3534 0.0737 104. (0.00015) RY*( 2)Cl 3 s( 6.79%)p 2.74( 18.59%)d10.98( 74.61%) 0.0000 0.0000 -0.0042 0.2595 -0.0238 0.0000 -0.0192 -0.1068 0.0000 -0.0057 -0.4173 0.0000 -0.0001 -0.0026 0.1197 0.0039 -0.0022 0.8266 -0.2205 105. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.37%)d71.80( 98.63%) 0.0000 0.0000 0.0000 0.0031 -0.0001 0.0000 -0.0001 0.0008 0.0000 -0.0001 0.0004 0.0000 0.0226 0.1150 -0.0001 -0.7679 0.6297 0.0044 -0.0023 106. (0.00011) RY*( 4)Cl 3 s( 0.95%)p50.32( 47.95%)d53.62( 51.10%) 0.0000 0.0000 0.0118 0.0686 0.0684 0.0000 0.0329 0.6848 0.0000 -0.0311 -0.0919 0.0000 0.0000 -0.0010 0.6222 0.0000 0.0002 0.0266 0.3509 107. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 108. (0.00003) RY*( 6)Cl 3 s( 11.92%)p 5.49( 65.52%)d 1.89( 22.56%) 109. (0.00001) RY*( 7)Cl 3 s( 22.79%)p 1.66( 37.77%)d 1.73( 39.45%) 110. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 111. (0.00000) RY*( 9)Cl 3 s( 96.81%)p 0.03( 2.72%)d 0.00( 0.48%) 112. (0.00000) RY*(10)Cl 3 s( 1.70%)p 6.09( 10.34%)d51.81( 87.96%) 113. (0.00022) RY*( 1)Cl 4 s( 59.06%)p 0.29( 17.35%)d 0.40( 23.59%) 0.0000 0.0000 0.0008 0.7682 -0.0219 0.0000 -0.0117 -0.1438 0.0000 0.0100 -0.3906 0.0000 0.0000 0.0003 0.3250 -0.0004 -0.0006 -0.3534 0.0737 114. (0.00015) RY*( 2)Cl 4 s( 6.79%)p 2.74( 18.59%)d10.98( 74.61%) 0.0000 0.0000 -0.0042 0.2595 -0.0238 0.0000 0.0192 0.1068 0.0000 -0.0057 -0.4173 0.0000 -0.0001 -0.0026 -0.1197 -0.0039 -0.0022 0.8266 -0.2205 115. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.37%)d71.80( 98.63%) 0.0000 0.0000 0.0000 0.0031 -0.0001 0.0000 0.0001 -0.0008 0.0000 -0.0001 0.0004 0.0000 0.0226 0.1150 0.0001 0.7679 0.6297 0.0044 -0.0023 116. (0.00011) RY*( 4)Cl 4 s( 0.95%)p50.32( 47.95%)d53.62( 51.10%) 0.0000 0.0000 0.0118 0.0686 0.0684 0.0000 -0.0329 -0.6848 0.0000 -0.0311 -0.0919 0.0000 0.0000 -0.0010 -0.6222 0.0000 0.0002 0.0266 0.3509 117. (0.00006) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 118. (0.00003) RY*( 6)Cl 4 s( 11.92%)p 5.49( 65.52%)d 1.89( 22.56%) 119. (0.00001) RY*( 7)Cl 4 s( 22.79%)p 1.66( 37.77%)d 1.73( 39.45%) 120. (0.00001) RY*( 8)Cl 4 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 121. (0.00000) RY*( 9)Cl 4 s( 96.81%)p 0.03( 2.72%)d 0.00( 0.48%) 122. (0.00000) RY*(10)Cl 4 s( 1.70%)p 6.09( 10.34%)d51.81( 87.96%) 123. (0.00022) RY*( 1)Cl 5 s( 59.06%)p 0.29( 17.35%)d 0.40( 23.59%) 0.0000 0.0000 0.0008 0.7682 -0.0219 0.0000 0.0117 0.1438 0.0000 -0.0100 0.3906 0.0000 0.0000 0.0003 0.3250 0.0004 0.0006 -0.3534 0.0737 124. (0.00015) RY*( 2)Cl 5 s( 6.79%)p 2.74( 18.59%)d10.98( 74.61%) 0.0000 0.0000 -0.0042 0.2595 -0.0238 0.0000 -0.0192 -0.1068 0.0000 0.0057 0.4173 0.0000 -0.0001 -0.0026 -0.1197 0.0039 0.0022 0.8266 -0.2205 125. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.37%)d71.80( 98.63%) 0.0000 0.0000 0.0000 0.0031 -0.0001 0.0000 -0.0001 0.0008 0.0000 0.0001 -0.0004 0.0000 0.0226 0.1150 0.0001 -0.7679 -0.6297 0.0044 -0.0023 126. (0.00011) RY*( 4)Cl 5 s( 0.95%)p50.32( 47.95%)d53.62( 51.10%) 0.0000 0.0000 0.0118 0.0686 0.0684 0.0000 0.0329 0.6848 0.0000 0.0311 0.0919 0.0000 0.0000 -0.0010 -0.6222 0.0000 -0.0002 0.0266 0.3509 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 128. (0.00003) RY*( 6)Cl 5 s( 11.92%)p 5.49( 65.52%)d 1.89( 22.56%) 129. (0.00001) RY*( 7)Cl 5 s( 22.79%)p 1.66( 37.77%)d 1.73( 39.45%) 130. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 131. (0.00000) RY*( 9)Cl 5 s( 96.81%)p 0.03( 2.72%)d 0.00( 0.48%) 132. (0.00000) RY*(10)Cl 5 s( 1.70%)p 6.09( 10.34%)d51.81( 87.96%) 133. (0.00022) RY*( 1)Cl 6 s( 59.06%)p 0.29( 17.35%)d 0.40( 23.59%) 0.0000 0.0000 0.0008 0.7682 -0.0219 0.0000 -0.0117 -0.1438 0.0000 -0.0100 0.3906 0.0000 0.0000 0.0003 -0.3250 -0.0004 0.0006 -0.3534 0.0737 134. (0.00015) RY*( 2)Cl 6 s( 6.79%)p 2.74( 18.59%)d10.98( 74.61%) 0.0000 0.0000 -0.0042 0.2595 -0.0238 0.0000 0.0192 0.1068 0.0000 0.0057 0.4173 0.0000 -0.0001 -0.0026 0.1197 -0.0039 0.0022 0.8266 -0.2205 135. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.37%)d71.80( 98.63%) 0.0000 0.0000 0.0000 0.0031 -0.0001 0.0000 0.0001 -0.0008 0.0000 0.0001 -0.0004 0.0000 0.0226 0.1150 -0.0001 0.7679 -0.6297 0.0044 -0.0023 136. (0.00011) RY*( 4)Cl 6 s( 0.95%)p50.32( 47.95%)d53.62( 51.10%) 0.0000 0.0000 0.0118 0.0686 0.0684 0.0000 -0.0329 -0.6848 0.0000 0.0311 0.0919 0.0000 0.0000 -0.0010 0.6222 0.0000 -0.0002 0.0266 0.3509 137. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 138. (0.00003) RY*( 6)Cl 6 s( 11.92%)p 5.49( 65.52%)d 1.89( 22.56%) 139. (0.00001) RY*( 7)Cl 6 s( 22.79%)p 1.66( 37.77%)d 1.73( 39.45%) 140. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 141. (0.00000) RY*( 9)Cl 6 s( 96.81%)p 0.03( 2.72%)d 0.00( 0.48%) 142. (0.00000) RY*(10)Cl 6 s( 1.70%)p 6.09( 10.34%)d51.81( 87.96%) 143. (0.00050) RY*( 1)Br 7 s( 1.93%)p 0.12( 0.23%)d50.82( 97.85%) 0.0000 0.0000 0.0000 -0.0016 -0.0795 0.1076 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0304 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5584 0.0000 -0.8165 144. (0.00043) RY*( 2)Br 7 s( 0.00%)p 1.00( 17.70%)d 4.65( 82.30%) 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 0.0458 0.4182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9072 0.0000 0.0000 0.0000 0.0000 145. (0.00042) RY*( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (0.00034) RY*( 4)Br 7 s( 78.42%)p 0.06( 4.64%)d 0.22( 16.94%) 0.0000 0.0000 0.0000 -0.0065 0.8232 0.3255 0.0252 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.2142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3529 0.0000 0.2118 147. (0.00022) RY*( 5)Br 7 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (0.00018) RY*( 6)Br 7 s( 12.39%)p 3.74( 46.36%)d 3.33( 41.25%) 0.0000 0.0000 0.0000 0.0109 0.0060 0.3514 -0.0166 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.6805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5639 0.0000 -0.3075 149. (0.00006) RY*( 7)Br 7 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 150. (0.00002) RY*( 8)Br 7 s( 31.09%)p 0.84( 26.17%)d 1.37( 42.74%) 151. (0.00003) RY*( 9)Br 7 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 152. (0.00001) RY*(10)Br 7 s( 76.43%)p 0.30( 22.58%)d 0.01( 0.99%) 153. (0.00000) RY*(11)Br 7 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 154. (0.00000) RY*(12)Br 7 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 155. (0.00050) RY*( 1)Br 8 s( 1.92%)p 0.11( 0.21%)d51.06( 97.87%) 0.0000 0.0000 0.0000 -0.0016 -0.0810 0.1062 -0.0358 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5589 0.0000 -0.8163 156. (0.00043) RY*( 2)Br 8 s( 0.00%)p 1.00( 17.77%)d 4.63( 82.23%) 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 -0.0458 -0.4191 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9068 0.0000 0.0000 0.0000 0.0000 157. (0.00042) RY*( 3)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 158. (0.00034) RY*( 4)Br 8 s( 78.35%)p 0.06( 4.61%)d 0.22( 17.04%) 0.0000 0.0000 0.0000 -0.0065 0.8229 0.3249 0.0250 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3549 0.0000 0.2108 159. (0.00022) RY*( 5)Br 8 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 160. (0.00018) RY*( 6)Br 8 s( 12.43%)p 3.76( 46.67%)d 3.29( 40.90%) 0.0000 0.0000 0.0000 0.0108 0.0056 0.3519 -0.0169 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5605 0.0000 -0.3080 161. (0.00006) RY*( 7)Br 8 s( 0.00%)p 1.00( 82.48%)d 0.21( 17.52%) 162. (0.00002) RY*( 8)Br 8 s( 31.00%)p 0.84( 26.04%)d 1.39( 42.96%) 163. (0.00003) RY*( 9)Br 8 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 164. (0.00001) RY*(10)Br 8 s( 76.56%)p 0.29( 22.44%)d 0.01( 0.99%) 165. (0.00000) RY*(11)Br 8 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.02%) 166. (0.00000) RY*(12)Br 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 167. (0.08063) BD*( 1)Al 1 -Cl 3 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.6953 -0.0441 0.0000 0.4367 0.0251 0.0000 -0.0002 0.0000 -0.1207 0.0002 -0.0001 0.0827 -0.0681 ( 17.14%) -0.4140*Cl 3 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.7231 -0.0227 0.0000 -0.4303 0.0096 0.0000 0.0016 0.0000 -0.0323 0.0001 -0.0001 0.0176 -0.0208 168. (0.08063) BD*( 1)Al 1 -Cl 4 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 -0.5449 0.0168 0.0017 0.0000 -0.6953 -0.0441 0.0000 -0.4367 -0.0251 0.0000 0.0002 0.0000 -0.1207 0.0002 0.0001 -0.0827 0.0681 ( 17.14%) -0.4140*Cl 4 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 -0.5381 0.0004 0.0024 0.0000 0.7231 -0.0227 0.0000 0.4303 -0.0096 0.0000 -0.0016 0.0000 -0.0323 0.0001 0.0001 -0.0176 0.0208 169. (0.12809) BD*( 1)Al 1 -Br 7 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.13( 2.74%) 0.0000 -0.0008 0.4498 0.0239 0.0017 0.0000 0.0000 0.0000 0.0002 -0.5365 -0.0153 0.0002 0.6928 0.0416 0.0000 0.0000 -0.1360 -0.0819 0.0466 ( 14.13%) -0.3759*Br 7 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4452 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 -0.0001 -0.5485 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0000 -0.0110 -0.0001 0.0258 170. (0.12808) BD*( 1)Al 1 -Br 8 ( 85.87%) 0.9267*Al 1 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 -0.0008 0.4497 0.0239 0.0017 0.0000 0.0000 0.0000 0.0002 -0.5369 -0.0154 -0.0002 -0.6925 -0.0416 0.0000 0.0000 0.1361 -0.0820 0.0465 ( 14.13%) -0.3758*Br 8 s( 19.82%)p 4.04( 79.98%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4451 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0001 0.5486 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0000 -0.0109 -0.0001 0.0258 171. (0.08063) BD*( 1)Al 2 -Cl 5 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 0.5449 -0.0168 -0.0017 0.0000 -0.6953 -0.0441 0.0000 -0.4367 -0.0251 0.0000 -0.0002 0.0000 0.1207 0.0002 0.0001 0.0827 -0.0681 ( 17.14%) -0.4140*Cl 5 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.7231 -0.0227 0.0000 0.4303 -0.0096 0.0000 0.0016 0.0000 0.0323 0.0001 0.0001 0.0176 -0.0208 172. (0.08063) BD*( 1)Al 2 -Cl 6 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.61%) 0.0000 0.0000 -0.5449 0.0168 0.0017 0.0000 -0.6953 -0.0441 0.0000 0.4367 0.0251 0.0000 0.0002 0.0000 0.1207 0.0002 -0.0001 -0.0827 0.0681 ( 17.14%) -0.4140*Cl 6 s( 28.96%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 -0.5381 0.0004 0.0024 0.0000 0.7231 -0.0227 0.0000 -0.4303 0.0096 0.0000 -0.0016 0.0000 0.0323 0.0001 -0.0001 -0.0176 0.0208 173. (0.12809) BD*( 1)Al 2 -Br 7 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.13( 2.74%) 0.0000 0.0008 -0.4498 -0.0239 -0.0017 0.0000 0.0000 0.0000 0.0002 -0.5365 -0.0153 -0.0002 -0.6928 -0.0416 0.0000 0.0000 -0.1360 0.0819 -0.0466 ( 14.13%) -0.3759*Br 7 s( 19.83%)p 4.03( 79.96%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4452 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0001 0.5485 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0110 0.0001 -0.0258 174. (0.12808) BD*( 1)Al 2 -Br 8 ( 85.87%) 0.9267*Al 2 s( 20.28%)p 3.80( 76.98%)d 0.14( 2.74%) 0.0000 0.0008 -0.4497 -0.0239 -0.0017 0.0000 0.0000 0.0000 0.0002 -0.5369 -0.0154 0.0002 0.6925 0.0416 0.0000 0.0000 0.1361 0.0820 -0.0465 ( 14.13%) -0.3758*Br 8 s( 19.82%)p 4.04( 79.98%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4451 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 -0.0001 -0.5486 -0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0353 0.0000 0.0109 0.0001 -0.0258 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 3 90.1 150.1 90.0 148.0 2.1 89.9 329.0 1.1 2. BD ( 1)Al 1 -Cl 4 90.1 29.9 90.0 32.0 2.1 89.9 211.0 1.1 3. BD ( 1)Al 1 -Br 7 44.0 270.0 36.9 270.0 7.1 128.1 90.0 7.9 4. BD ( 1)Al 1 -Br 8 136.0 270.0 143.1 270.0 7.0 51.9 90.0 7.9 5. BD ( 1)Al 2 -Cl 5 90.1 209.9 90.0 212.0 2.1 89.9 31.0 1.1 6. BD ( 1)Al 2 -Cl 6 90.1 330.1 90.0 328.0 2.1 89.9 149.0 1.1 7. BD ( 1)Al 2 -Br 7 44.0 90.0 36.9 90.0 7.1 128.1 270.0 7.9 8. BD ( 1)Al 2 -Br 8 136.0 90.0 143.1 90.0 7.0 51.9 270.0 7.9 67. LP ( 1)Cl 3 -- -- 90.0 152.4 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 60.2 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 179.9 1.9 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 27.6 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 119.8 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 179.9 178.1 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 207.6 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 299.8 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 179.9 358.1 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 90.0 332.4 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 240.2 -- -- -- -- 78. LP ( 3)Cl 6 -- -- 179.9 181.9 -- -- -- -- 79. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 2)Br 7 -- -- 90.0 0.0 -- -- -- -- 81. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 82. LP ( 2)Br 8 -- -- 90.0 0.0 -- -- -- -- 169. BD*( 1)Al 1 -Br 7 44.0 270.0 36.9 270.0 7.1 128.1 90.0 7.9 170. BD*( 1)Al 1 -Br 8 136.0 270.0 143.1 270.0 7.0 51.9 90.0 7.9 173. BD*( 1)Al 2 -Br 7 44.0 90.0 36.9 90.0 7.1 128.1 270.0 7.9 174. BD*( 1)Al 2 -Br 8 136.0 90.0 143.1 90.0 7.0 51.9 270.0 7.9 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 3 / 84. RY*( 2)Al 1 0.87 1.13 0.028 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.94 0.83 0.025 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.71 0.74 0.033 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.87 1.13 0.028 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.94 0.83 0.025 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.71 0.74 0.033 3. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 0.59 1.02 0.022 3. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.66 0.65 0.038 3. BD ( 1)Al 1 -Br 7 /171. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /173. BD*( 1)Al 2 -Br 7 0.69 0.65 0.019 3. BD ( 1)Al 1 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 0.59 1.01 0.022 4. BD ( 1)Al 1 -Br 8 / 99. RY*( 7)Al 2 0.51 0.84 0.019 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.30 0.74 0.028 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.65 0.65 0.038 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 0.68 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 0.68 0.74 0.020 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.19 0.65 0.034 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 0.69 0.65 0.019 5. BD ( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 0.87 1.13 0.028 5. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.94 0.83 0.025 5. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 5. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 1.71 0.74 0.033 6. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.87 1.13 0.028 6. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.94 0.83 0.025 6. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 6. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.71 0.74 0.033 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 0.59 1.02 0.022 7. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 3 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 4 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 7 0.69 0.65 0.019 7. BD ( 1)Al 2 -Br 7 /170. BD*( 1)Al 1 -Br 8 2.19 0.65 0.034 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 2.66 0.65 0.038 8. BD ( 1)Al 2 -Br 8 / 89. RY*( 7)Al 1 0.51 0.84 0.019 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 0.59 1.01 0.022 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.68 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.68 0.74 0.020 8. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Br 7 2.19 0.65 0.034 8. BD ( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Br 8 0.69 0.65 0.019 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.65 0.65 0.038 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Br 7 0.65 4.93 0.052 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.65 4.93 0.052 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 7 0.65 4.93 0.052 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.65 4.93 0.052 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.63 10.60 0.074 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 1.71 10.60 0.121 20. CR ( 2)Cl 3 / 88. RY*( 6)Al 1 0.54 10.44 0.067 25. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.63 10.60 0.074 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 1.71 10.60 0.121 25. CR ( 2)Cl 4 / 88. RY*( 6)Al 1 0.54 10.44 0.067 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.63 10.60 0.074 30. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 1.71 10.60 0.121 30. CR ( 2)Cl 5 / 98. RY*( 6)Al 2 0.54 10.44 0.067 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 0.63 10.60 0.074 35. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 1.71 10.60 0.121 35. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.54 10.44 0.067 40. CR ( 2)Br 7 / 83. RY*( 1)Al 1 0.59 68.58 0.181 40. CR ( 2)Br 7 / 85. RY*( 3)Al 1 1.34 68.55 0.272 40. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.59 68.58 0.181 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 1.34 68.55 0.272 54. CR ( 2)Br 8 / 83. RY*( 1)Al 1 0.59 68.58 0.180 54. CR ( 2)Br 8 / 85. RY*( 3)Al 1 1.35 68.55 0.273 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.59 68.58 0.180 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 1.35 68.55 0.273 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.76 1.30 0.028 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.95 1.29 0.045 67. LP ( 1)Cl 3 / 88. RY*( 6)Al 1 0.90 1.14 0.029 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.96 0.99 0.028 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 2.14 0.75 0.036 68. LP ( 2)Cl 3 / 84. RY*( 2)Al 1 0.50 0.75 0.018 68. LP ( 2)Cl 3 / 87. RY*( 5)Al 1 0.53 0.64 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 6.30 0.45 0.048 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Br 7 2.83 0.35 0.029 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.85 0.36 0.029 69. LP ( 3)Cl 3 / 85. RY*( 3)Al 1 1.23 0.72 0.027 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 1.74 0.76 0.033 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Br 8 6.37 0.36 0.043 70. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.76 1.30 0.028 70. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.95 1.29 0.045 70. LP ( 1)Cl 4 / 88. RY*( 6)Al 1 0.90 1.14 0.029 70. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.96 0.99 0.028 71. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.14 0.75 0.036 71. LP ( 2)Cl 4 / 84. RY*( 2)Al 1 0.50 0.75 0.018 71. LP ( 2)Cl 4 / 87. RY*( 5)Al 1 0.53 0.64 0.017 71. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.30 0.45 0.048 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Br 7 2.83 0.35 0.029 71. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.85 0.36 0.029 72. LP ( 3)Cl 4 / 85. RY*( 3)Al 1 1.23 0.72 0.027 72. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 72. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 8 6.37 0.36 0.043 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.76 1.30 0.028 73. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 1.95 1.29 0.045 73. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.90 1.14 0.029 73. LP ( 1)Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.96 0.99 0.028 74. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 2.14 0.75 0.036 74. LP ( 2)Cl 5 / 94. RY*( 2)Al 2 0.50 0.75 0.018 74. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.53 0.64 0.017 74. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 6.30 0.45 0.048 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 2.83 0.35 0.029 74. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Br 8 2.85 0.36 0.029 75. LP ( 3)Cl 5 / 95. RY*( 3)Al 2 1.23 0.72 0.027 75. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 1.74 0.76 0.033 75. LP ( 3)Cl 5 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 75. LP ( 3)Cl 5 /174. BD*( 1)Al 2 -Br 8 6.37 0.36 0.043 76. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.76 1.30 0.028 76. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 1.95 1.29 0.045 76. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.90 1.14 0.029 76. LP ( 1)Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.96 0.99 0.028 77. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 2.14 0.75 0.036 77. LP ( 2)Cl 6 / 94. RY*( 2)Al 2 0.50 0.75 0.018 77. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.53 0.64 0.017 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 6.30 0.45 0.048 77. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 7 2.83 0.35 0.029 77. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 2.85 0.36 0.029 78. LP ( 3)Cl 6 / 95. RY*( 3)Al 2 1.23 0.72 0.027 78. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 1.74 0.76 0.033 78. LP ( 3)Cl 6 /173. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 78. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 6.37 0.36 0.043 79. LP ( 1)Br 7 / 83. RY*( 1)Al 1 0.65 1.29 0.026 79. LP ( 1)Br 7 / 85. RY*( 3)Al 1 1.37 1.26 0.037 79. LP ( 1)Br 7 / 89. RY*( 7)Al 1 0.55 1.08 0.022 79. LP ( 1)Br 7 / 93. RY*( 1)Al 2 0.65 1.29 0.026 79. LP ( 1)Br 7 / 95. RY*( 3)Al 2 1.37 1.26 0.037 79. LP ( 1)Br 7 / 99. RY*( 7)Al 2 0.55 1.08 0.022 80. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 3 2.99 0.47 0.034 80. LP ( 2)Br 7 /168. BD*( 1)Al 1 -Cl 4 2.99 0.47 0.034 80. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 80. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 6 2.99 0.47 0.034 81. LP ( 1)Br 8 / 83. RY*( 1)Al 1 0.65 1.29 0.026 81. LP ( 1)Br 8 / 85. RY*( 3)Al 1 1.37 1.26 0.037 81. LP ( 1)Br 8 / 89. RY*( 7)Al 1 0.52 1.08 0.021 81. LP ( 1)Br 8 / 93. RY*( 1)Al 2 0.65 1.29 0.026 81. LP ( 1)Br 8 / 95. RY*( 3)Al 2 1.37 1.26 0.037 81. LP ( 1)Br 8 / 99. RY*( 7)Al 2 0.52 1.08 0.021 82. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 2.98 0.47 0.034 82. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.98 0.47 0.034 82. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 2.98 0.47 0.034 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 2.98 0.47 0.034 169. BD*( 1)Al 1 -Br 7 / 83. RY*( 1)Al 1 0.86 0.40 0.060 169. BD*( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 2.10 0.37 0.091 169. BD*( 1)Al 1 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 169. BD*( 1)Al 1 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.060 169. BD*( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.83 0.09 0.036 169. BD*( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.83 0.09 0.036 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 0.85 0.40 0.060 170. BD*( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 2.11 0.37 0.091 170. BD*( 1)Al 1 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 170. BD*( 1)Al 1 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.060 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.81 0.09 0.036 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.81 0.09 0.036 173. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 0.86 0.40 0.060 173. BD*( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 2.10 0.37 0.091 173. BD*( 1)Al 2 -Br 7 /144. RY*( 2)Br 7 0.53 0.85 0.075 173. BD*( 1)Al 2 -Br 7 /149. RY*( 7)Br 7 0.53 0.56 0.060 173. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.83 0.09 0.036 173. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 1.83 0.09 0.036 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 0.85 0.40 0.060 174. BD*( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 2.11 0.37 0.091 174. BD*( 1)Al 2 -Br 8 /156. RY*( 2)Br 8 0.53 0.85 0.075 174. BD*( 1)Al 2 -Br 8 /161. RY*( 7)Br 8 0.53 0.56 0.060 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 1.81 0.09 0.036 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.81 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97664 -0.71867 170(g),169(g),168(g),84(g) 2. BD ( 1)Al 1 -Cl 4 1.97664 -0.71867 170(g),169(g),167(g),84(g) 3. BD ( 1)Al 1 -Br 7 1.96376 -0.63018 170(g),174(v),167(g),168(g) 173(g),171(v),172(v),85(g) 4. BD ( 1)Al 1 -Br 8 1.96377 -0.62979 169(g),173(v),167(g),168(g) 174(g),171(v),172(v),85(g) 99(v) 5. BD ( 1)Al 2 -Cl 5 1.97664 -0.71867 174(g),173(g),172(g),94(g) 6. BD ( 1)Al 2 -Cl 6 1.97664 -0.71867 174(g),173(g),171(g),94(g) 7. BD ( 1)Al 2 -Br 7 1.96376 -0.63018 174(g),170(v),171(g),172(g) 169(g),167(v),168(v),95(g) 8. BD ( 1)Al 2 -Br 8 1.96377 -0.62979 173(g),169(v),171(g),172(g) 170(g),167(v),168(v),95(g) 89(v) 9. CR ( 1)Al 1 2.00000 -55.47148 10. CR ( 2)Al 1 1.99959 -4.90827 174(v),173(v) 11. CR ( 3)Al 1 1.99997 -2.79343 12. CR ( 4)Al 1 1.99993 -2.79632 13. CR ( 5)Al 1 1.99992 -2.79830 14. CR ( 1)Al 2 2.00000 -55.47148 15. CR ( 2)Al 2 1.99959 -4.90827 170(v),169(v) 16. CR ( 3)Al 2 1.99997 -2.79343 17. CR ( 4)Al 2 1.99993 -2.79632 18. CR ( 5)Al 2 1.99992 -2.79830 19. CR ( 1)Cl 3 2.00000 -100.48614 20. CR ( 2)Cl 3 1.99978 -10.18558 84(v),83(v),88(v) 21. CR ( 3)Cl 3 1.99995 -7.22413 22. CR ( 4)Cl 3 1.99997 -7.22204 23. CR ( 5)Cl 3 1.99999 -7.22114 24. CR ( 1)Cl 4 2.00000 -100.48614 25. CR ( 2)Cl 4 1.99978 -10.18558 84(v),83(v),88(v) 26. CR ( 3)Cl 4 1.99995 -7.22413 27. CR ( 4)Cl 4 1.99997 -7.22204 28. CR ( 5)Cl 4 1.99999 -7.22114 29. CR ( 1)Cl 5 2.00000 -100.48614 30. CR ( 2)Cl 5 1.99978 -10.18558 94(v),93(v),98(v) 31. CR ( 3)Cl 5 1.99995 -7.22413 32. CR ( 4)Cl 5 1.99997 -7.22204 33. CR ( 5)Cl 5 1.99999 -7.22114 34. CR ( 1)Cl 6 2.00000 -100.48614 35. CR ( 2)Cl 6 1.99978 -10.18558 94(v),93(v),98(v) 36. CR ( 3)Cl 6 1.99995 -7.22413 37. CR ( 4)Cl 6 1.99997 -7.22204 38. CR ( 5)Cl 6 1.99999 -7.22114 39. CR ( 1)Br 7 2.00000 -476.58810 40. CR ( 2)Br 7 1.99992 -68.16346 85(v),95(v),83(v),93(v) 41. CR ( 3)Br 7 1.99979 -8.37888 42. CR ( 4)Br 7 2.00000 -54.68056 43. CR ( 5)Br 7 1.99998 -8.36357 44. CR ( 6)Br 7 1.99999 -54.68276 45. CR ( 7)Br 7 1.99990 -8.36818 46. CR ( 8)Br 7 1.99999 -54.68211 47. CR ( 9)Br 7 1.99995 -8.36773 48. CR ( 10)Br 7 1.99999 -2.71256 49. CR ( 11)Br 7 1.99999 -2.71195 50. CR ( 12)Br 7 1.99993 -2.71663 51. CR ( 13)Br 7 1.99998 -2.71261 52. CR ( 14)Br 7 1.99998 -2.71481 53. CR ( 1)Br 8 2.00000 -476.58807 54. CR ( 2)Br 8 1.99992 -68.16293 85(v),95(v),83(v),93(v) 55. CR ( 3)Br 8 1.99979 -8.37856 56. CR ( 4)Br 8 2.00000 -54.68245 57. CR ( 5)Br 8 1.99998 -8.36111 58. CR ( 6)Br 8 1.99999 -54.68465 59. CR ( 7)Br 8 1.99990 -8.36572 60. CR ( 8)Br 8 1.99999 -54.68401 61. CR ( 9)Br 8 1.99995 -8.36528 62. CR ( 10)Br 8 1.99999 -2.71228 63. CR ( 11)Br 8 1.99999 -2.71168 64. CR ( 12)Br 8 1.99993 -2.71635 65. CR ( 13)Br 8 1.99998 -2.71232 66. CR ( 14)Br 8 1.99998 -2.71454 67. LP ( 1)Cl 3 1.98375 -0.88367 84(v),168(v),88(v),83(v) 68. LP ( 2)Cl 3 1.93369 -0.33757 168(v),170(v),169(v),83(v) 87(v) 69. LP ( 3)Cl 3 1.92636 -0.33868 169(v),170(v),86(v),85(v) 70. LP ( 1)Cl 4 1.98375 -0.88367 84(v),167(v),88(v),83(v) 71. LP ( 2)Cl 4 1.93369 -0.33757 167(v),170(v),169(v),83(v) 87(v) 72. LP ( 3)Cl 4 1.92636 -0.33868 169(v),170(v),86(v),85(v) 73. LP ( 1)Cl 5 1.98375 -0.88367 94(v),172(v),98(v),93(v) 74. LP ( 2)Cl 5 1.93369 -0.33757 172(v),174(v),173(v),93(v) 97(v) 75. LP ( 3)Cl 5 1.92636 -0.33868 173(v),174(v),96(v),95(v) 76. LP ( 1)Cl 6 1.98375 -0.88367 94(v),171(v),98(v),93(v) 77. LP ( 2)Cl 6 1.93369 -0.33757 171(v),174(v),173(v),93(v) 97(v) 78. LP ( 3)Cl 6 1.92636 -0.33868 173(v),174(v),96(v),95(v) 79. LP ( 1)Br 7 1.98127 -0.87186 85(v),95(v),83(v),93(v) 89(v),99(v) 80. LP ( 2)Br 7 1.94461 -0.36163 167(v),168(v),171(v),172(v) 81. LP ( 1)Br 8 1.98127 -0.87186 85(v),95(v),83(v),93(v) 89(v),99(v) 82. LP ( 2)Br 8 1.94466 -0.36138 167(v),168(v),171(v),172(v) 83. RY*( 1)Al 1 0.02419 0.41642 84. RY*( 2)Al 1 0.02085 0.41023 85. RY*( 3)Al 1 0.02017 0.38491 86. RY*( 4)Al 1 0.00899 0.41865 87. RY*( 5)Al 1 0.00373 0.29871 88. RY*( 6)Al 1 0.00371 0.25642 89. RY*( 7)Al 1 0.00216 0.21175 90. RY*( 8)Al 1 0.00197 0.31979 91. RY*( 9)Al 1 0.00067 0.21284 92. RY*( 10)Al 1 0.00001 1.98542 93. RY*( 1)Al 2 0.02419 0.41642 94. RY*( 2)Al 2 0.02085 0.41023 95. RY*( 3)Al 2 0.02017 0.38491 96. RY*( 4)Al 2 0.00899 0.41865 97. RY*( 5)Al 2 0.00373 0.29871 98. RY*( 6)Al 2 0.00371 0.25642 99. RY*( 7)Al 2 0.00216 0.21175 100. RY*( 8)Al 2 0.00197 0.31979 101. RY*( 9)Al 2 0.00067 0.21284 102. RY*( 10)Al 2 0.00001 1.98542 103. RY*( 1)Cl 3 0.00022 0.84469 104. RY*( 2)Cl 3 0.00015 0.85830 105. RY*( 3)Cl 3 0.00011 0.87160 106. RY*( 4)Cl 3 0.00011 0.65502 107. RY*( 5)Cl 3 0.00006 0.56157 108. RY*( 6)Cl 3 0.00003 0.79164 109. RY*( 7)Cl 3 0.00001 0.73803 110. RY*( 8)Cl 3 0.00001 0.84273 111. RY*( 9)Cl 3 0.00000 4.17318 112. RY*( 10)Cl 3 0.00000 0.82145 113. RY*( 1)Cl 4 0.00022 0.84469 114. RY*( 2)Cl 4 0.00015 0.85830 115. RY*( 3)Cl 4 0.00011 0.87160 116. RY*( 4)Cl 4 0.00011 0.65502 117. RY*( 5)Cl 4 0.00006 0.56157 118. RY*( 6)Cl 4 0.00003 0.79164 119. RY*( 7)Cl 4 0.00001 0.73803 120. RY*( 8)Cl 4 0.00001 0.84273 121. RY*( 9)Cl 4 0.00000 4.17318 122. RY*( 10)Cl 4 0.00000 0.82145 123. RY*( 1)Cl 5 0.00022 0.84469 124. RY*( 2)Cl 5 0.00015 0.85830 125. RY*( 3)Cl 5 0.00011 0.87160 126. RY*( 4)Cl 5 0.00011 0.65502 127. RY*( 5)Cl 5 0.00006 0.56157 128. RY*( 6)Cl 5 0.00003 0.79164 129. RY*( 7)Cl 5 0.00001 0.73803 130. RY*( 8)Cl 5 0.00001 0.84273 131. RY*( 9)Cl 5 0.00000 4.17318 132. RY*( 10)Cl 5 0.00000 0.82145 133. RY*( 1)Cl 6 0.00022 0.84469 134. RY*( 2)Cl 6 0.00015 0.85830 135. RY*( 3)Cl 6 0.00011 0.87160 136. RY*( 4)Cl 6 0.00011 0.65502 137. RY*( 5)Cl 6 0.00006 0.56157 138. RY*( 6)Cl 6 0.00003 0.79164 139. RY*( 7)Cl 6 0.00001 0.73803 140. RY*( 8)Cl 6 0.00001 0.84273 141. RY*( 9)Cl 6 0.00000 4.17318 142. RY*( 10)Cl 6 0.00000 0.82145 143. RY*( 1)Br 7 0.00050 0.58441 144. RY*( 2)Br 7 0.00043 0.86617 145. RY*( 3)Br 7 0.00042 0.47013 146. RY*( 4)Br 7 0.00034 0.85437 147. RY*( 5)Br 7 0.00022 0.45534 148. RY*( 6)Br 7 0.00018 1.58812 149. RY*( 7)Br 7 0.00006 0.57522 150. RY*( 8)Br 7 0.00002 1.51147 151. RY*( 9)Br 7 0.00003 0.56584 152. RY*( 10)Br 7 0.00001 10.14476 153. RY*( 11)Br 7 0.00000 52.47292 154. RY*( 12)Br 7 0.00000 21.96515 155. RY*( 1)Br 8 0.00050 0.58368 156. RY*( 2)Br 8 0.00043 0.86638 157. RY*( 3)Br 8 0.00042 0.47032 158. RY*( 4)Br 8 0.00034 0.85258 159. RY*( 5)Br 8 0.00022 0.45519 160. RY*( 6)Br 8 0.00018 1.58679 161. RY*( 7)Br 8 0.00006 0.57510 162. RY*( 8)Br 8 0.00002 1.48807 163. RY*( 9)Br 8 0.00003 0.56626 164. RY*( 10)Br 8 0.00001 10.11713 165. RY*( 11)Br 8 0.00000 52.51736 166. RY*( 12)Br 8 0.00000 21.97269 167. BD*( 1)Al 1 -Cl 3 0.08063 0.11133 168. BD*( 1)Al 1 -Cl 4 0.08063 0.11133 169. BD*( 1)Al 1 -Br 7 0.12809 0.01742 173(g),170(g),174(v),85(g) 167(g),168(g),83(g),144(g) 149(g) 170. BD*( 1)Al 1 -Br 8 0.12808 0.01753 174(g),169(g),173(v),85(g) 167(g),168(g),83(g),156(g) 161(g) 171. BD*( 1)Al 2 -Cl 5 0.08063 0.11133 172. BD*( 1)Al 2 -Cl 6 0.08063 0.11133 173. BD*( 1)Al 2 -Br 7 0.12809 0.01742 169(g),174(g),170(v),95(g) 171(g),172(g),93(g),144(g) 149(g) 174. BD*( 1)Al 2 -Br 8 0.12808 0.01753 170(g),173(g),169(v),95(g) 171(g),172(g),93(g),156(g) 161(g) ------------------------------- Total Lewis 162.98503 ( 99.3811%) Valence non-Lewis 0.83485 ( 0.5091%) Rydberg non-Lewis 0.18012 ( 0.1098%) ------------------------------- 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 --- -4.5969 -3.1828 -2.5842 0.0032 0.0112 0.0144 Low frequencies --- 10.5260 65.1117 88.5266 Diagonal vibrational polarizability: 210.5132254 91.6197299 45.0202115 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 A2 B1 Frequencies -- 10.5240 65.1117 88.5257 Red. masses -- 41.2050 34.9688 48.0210 Frc consts -- 0.0027 0.0873 0.2217 IR Inten -- 0.7513 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.28 0.37 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 17 0.28 -0.37 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 5 17 0.28 -0.37 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 0.28 0.37 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 7 35 -0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 8 35 -0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 4 5 6 A1 A1 A2 Frequencies -- 89.3622 109.6766 114.5489 Red. masses -- 36.2355 43.9255 32.6727 Frc consts -- 0.1705 0.3113 0.2526 IR Inten -- 0.0000 7.2077 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.19 0.00 0.00 0.00 -0.16 -0.38 0.00 0.00 2 13 0.00 -0.19 0.00 0.00 0.00 -0.16 0.38 0.00 0.00 3 17 0.14 0.45 0.00 0.00 0.00 0.43 -0.17 0.39 0.00 4 17 -0.14 0.45 0.00 0.00 0.00 0.43 -0.17 -0.39 0.00 5 17 0.14 -0.45 0.00 0.00 0.00 0.43 0.17 0.39 0.00 6 17 -0.14 -0.45 0.00 0.00 0.00 0.43 0.17 -0.39 0.00 7 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B2 B2 B1 Frequencies -- 126.1351 134.6374 136.8019 Red. masses -- 40.2147 44.4593 39.0601 Frc consts -- 0.3770 0.4748 0.4307 IR Inten -- 10.8617 0.0005 4.2560 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.16 0.00 0.00 0.00 0.36 0.35 0.00 0.00 2 13 0.00 -0.16 0.00 0.00 0.00 -0.36 0.35 0.00 0.00 3 17 0.29 0.35 0.00 0.00 0.00 -0.35 0.16 -0.36 0.00 4 17 -0.29 0.35 0.00 0.00 0.00 -0.35 0.16 0.36 0.00 5 17 -0.29 0.35 0.00 0.00 0.00 0.35 0.16 0.36 0.00 6 17 0.29 0.35 0.00 0.00 0.00 0.35 0.16 -0.36 0.00 7 35 0.00 -0.25 0.00 0.00 -0.36 0.00 -0.26 0.00 0.00 8 35 0.00 -0.25 0.00 0.00 0.36 0.00 -0.26 0.00 0.00 10 11 12 A1 B2 B2 Frequencies -- 163.6010 221.8964 254.8809 Red. masses -- 52.4950 32.2129 37.9324 Frc consts -- 0.8278 0.9345 1.4519 IR Inten -- 0.0000 0.0001 74.2368 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.31 0.00 0.00 0.00 0.67 0.00 -0.45 0.00 2 13 0.00 0.31 0.00 0.00 0.00 -0.67 0.00 -0.45 0.00 3 17 0.28 0.13 0.00 0.00 0.00 0.00 0.31 -0.13 0.00 4 17 -0.28 0.13 0.00 0.00 0.00 0.00 -0.31 -0.13 0.00 5 17 0.28 -0.13 0.00 0.00 0.00 0.00 -0.31 -0.13 0.00 6 17 -0.28 -0.13 0.00 0.00 0.00 0.00 0.31 -0.13 0.00 7 35 0.00 0.00 0.47 0.00 0.22 0.00 0.00 0.26 0.00 8 35 0.00 0.00 -0.47 0.00 -0.22 0.00 0.00 0.27 0.00 13 14 15 A1 A1 B2 Frequencies -- 262.1348 365.8869 470.9868 Red. masses -- 37.4840 30.4725 30.3490 Frc consts -- 1.5176 2.4035 3.9665 IR Inten -- 0.0000 143.7416 350.2821 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.41 0.00 0.00 0.00 0.68 0.00 0.55 0.00 2 13 0.00 -0.41 0.00 0.00 0.00 0.68 0.00 0.55 0.00 3 17 -0.34 0.13 0.00 0.00 0.00 -0.06 0.27 -0.17 0.00 4 17 0.34 0.13 0.00 0.00 0.00 -0.06 -0.27 -0.17 0.00 5 17 -0.34 -0.13 0.00 0.00 0.00 -0.06 -0.27 -0.17 0.00 6 17 0.34 -0.13 0.00 0.00 0.00 -0.06 0.27 -0.17 0.00 7 35 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 -0.04 0.00 8 35 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 -0.04 0.00 16 17 18 A1 A2 B1 Frequencies -- 502.8232 595.8754 601.9769 Red. masses -- 29.7595 29.1827 29.1471 Frc consts -- 4.4331 6.1050 6.2231 IR Inten -- 0.0011 0.0000 294.1934 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.58 0.00 0.60 0.00 0.00 0.60 0.00 0.00 2 13 0.00 -0.58 0.00 -0.60 0.00 0.00 0.60 0.00 0.00 3 17 0.24 -0.16 0.00 -0.23 0.13 0.00 -0.23 0.13 0.00 4 17 -0.24 -0.16 0.00 -0.23 -0.13 0.00 -0.23 -0.13 0.00 5 17 0.24 0.16 0.00 0.23 0.13 0.00 -0.23 -0.13 0.00 6 17 -0.24 0.16 0.00 0.23 -0.13 0.00 -0.23 0.13 0.00 7 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 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 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 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 -- 3389.795825956.508516037.43641 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02555 0.01454 0.01435 Rotational constants (GHZ): 0.53240 0.30299 0.29893 Zero-point vibrational energy 25811.7 (Joules/Mol) 6.16915 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.14 93.68 127.37 128.57 157.80 (Kelvin) 164.81 181.48 193.71 196.83 235.38 319.26 366.72 377.15 526.43 677.64 723.45 857.33 866.11 Zero-point correction= 0.009831 (Hartree/Particle) Thermal correction to Energy= 0.022576 Thermal correction to Enthalpy= 0.023520 Thermal correction to Gibbs Free Energy= -0.034068 Sum of electronic and zero-point Energies= -7469.532818 Sum of electronic and thermal Energies= -7469.520073 Sum of electronic and thermal Enthalpies= -7469.519129 Sum of electronic and thermal Free Energies= -7469.576717 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.835 121.205 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.789 Vibrational 12.389 30.873 45.949 Vibration 1 0.593 1.987 7.910 Vibration 2 0.597 1.971 4.296 Vibration 3 0.601 1.957 3.692 Vibration 4 0.602 1.957 3.674 Vibration 5 0.606 1.941 3.275 Vibration 6 0.607 1.937 3.190 Vibration 7 0.611 1.927 3.004 Vibration 8 0.613 1.919 2.879 Vibration 9 0.614 1.917 2.848 Vibration 10 0.623 1.887 2.508 Vibration 11 0.648 1.808 1.944 Vibration 12 0.665 1.755 1.697 Vibration 13 0.669 1.742 1.648 Vibration 14 0.739 1.542 1.097 Vibration 15 0.828 1.314 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.954 1.041 0.457 Vibration 18 0.960 1.028 0.446 Q Log10(Q) Ln(Q) Total Bot 0.467792D+16 15.670053 36.081630 Total V=0 0.155621D+21 20.192068 46.493955 Vib (Bot) 0.913187D+01 0.960560 2.211771 Vib (Bot) 1 0.196886D+02 1.294215 2.980040 Vib (Bot) 2 0.316955D+01 0.500998 1.153590 Vib (Bot) 3 0.232314D+01 0.366075 0.842919 Vib (Bot) 4 0.230106D+01 0.361928 0.833371 Vib (Bot) 5 0.186754D+01 0.271271 0.624624 Vib (Bot) 6 0.178622D+01 0.251936 0.580103 Vib (Bot) 7 0.161779D+01 0.208922 0.481061 Vib (Bot) 8 0.151239D+01 0.179664 0.413692 Vib (Bot) 9 0.148762D+01 0.172492 0.397178 Vib (Bot) 10 0.123434D+01 0.091435 0.210538 Vib (Bot) 11 0.890713D+00 -0.050262 -0.115733 Vib (Bot) 12 0.763952D+00 -0.116934 -0.269250 Vib (Bot) 13 0.740181D+00 -0.130662 -0.300861 Vib (Bot) 14 0.498975D+00 -0.301921 -0.695200 Vib (Bot) 15 0.357832D+00 -0.446321 -1.027693 Vib (Bot) 16 0.326041D+00 -0.486728 -1.120733 Vib (Bot) 17 0.251651D+00 -0.599201 -1.379711 Vib (Bot) 18 0.247545D+00 -0.606347 -1.396165 Vib (V=0) 0.303791D+06 5.482575 12.624096 Vib (V=0) 1 0.201950D+02 1.305243 3.005433 Vib (V=0) 2 0.370875D+01 0.569227 1.310694 Vib (V=0) 3 0.287634D+01 0.458840 1.056517 Vib (V=0) 4 0.285476D+01 0.455569 1.048987 Vib (V=0) 5 0.243332D+01 0.386199 0.889256 Vib (V=0) 6 0.235488D+01 0.371969 0.856491 Vib (V=0) 7 0.219329D+01 0.341097 0.785404 Vib (V=0) 8 0.209290D+01 0.320748 0.738550 Vib (V=0) 9 0.206940D+01 0.315844 0.727258 Vib (V=0) 10 0.183177D+01 0.262870 0.605280 Vib (V=0) 11 0.152145D+01 0.182259 0.419667 Vib (V=0) 12 0.141303D+01 0.150151 0.345736 Vib (V=0) 13 0.139323D+01 0.144024 0.331628 Vib (V=0) 14 0.120638D+01 0.081485 0.187626 Vib (V=0) 15 0.111485D+01 0.047217 0.108722 Vib (V=0) 16 0.109691D+01 0.040171 0.092498 Vib (V=0) 17 0.105976D+01 0.025206 0.058040 Vib (V=0) 18 0.105792D+01 0.024454 0.056308 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.197617D+07 6.295825 14.496674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000038835 -0.000149018 2 13 0.000000000 -0.000038835 -0.000149018 3 17 -0.000016299 -0.000008086 0.000056865 4 17 0.000016299 -0.000008086 0.000056865 5 17 -0.000016299 0.000008086 0.000056865 6 17 0.000016299 0.000008086 0.000056865 7 35 0.000000000 0.000000000 0.000043063 8 35 0.000000000 0.000000000 0.000027514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149018 RMS 0.000051760 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 --- 0.00018 0.00561 0.01088 0.01623 0.01625 Eigenvalues --- 0.02104 0.02450 0.02846 0.03148 0.04806 Eigenvalues --- 0.08089 0.11113 0.12944 0.17866 0.26020 Eigenvalues --- 0.29314 0.39770 0.40493 Angle between quadratic step and forces= 46.61 degrees. ClnCor: largest displacement from symmetrization is 2.35D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-31 for atom 2. TrRot= 0.000000 0.000000 -0.000147 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.20093 0.00004 0.00000 0.00032 0.00032 3.20125 Z1 0.00204 -0.00015 0.00000 -0.00225 -0.00240 -0.00036 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.20093 -0.00004 0.00000 -0.00032 -0.00032 -3.20125 Z2 0.00204 -0.00015 0.00000 -0.00225 -0.00240 -0.00036 X3 -3.43917 -0.00002 0.00000 -0.00052 -0.00052 -3.43970 Y3 5.17722 -0.00001 0.00000 -0.00051 -0.00051 5.17671 Z3 -0.00263 0.00006 0.00000 0.00242 0.00227 -0.00035 X4 3.43917 0.00002 0.00000 0.00052 0.00052 3.43970 Y4 5.17722 -0.00001 0.00000 -0.00051 -0.00051 5.17671 Z4 -0.00263 0.00006 0.00000 0.00242 0.00227 -0.00035 X5 -3.43917 -0.00002 0.00000 -0.00052 -0.00052 -3.43970 Y5 -5.17722 0.00001 0.00000 0.00051 0.00051 -5.17671 Z5 -0.00263 0.00006 0.00000 0.00242 0.00227 -0.00035 X6 3.43917 0.00002 0.00000 0.00052 0.00052 3.43970 Y6 -5.17722 0.00001 0.00000 0.00051 0.00051 -5.17671 Z6 -0.00263 0.00006 0.00000 0.00242 0.00227 -0.00035 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.31761 0.00004 0.00000 -0.00205 -0.00220 3.31542 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.31403 0.00003 0.00000 -0.00195 -0.00210 -3.31613 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.001350 0.001200 NO Predicted change in Energy=-5.771420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|GMG216 |06-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||AlBr2Cl4Aattempt5MOanaylsis||0,1|Al,0.,1.693859,0.00108|Al,0.,-1.6 93859,0.00108|Cl,-1.819932,2.739669,-0.00139|Cl,1.819932,2.739669,-0.0 0139|Cl,-1.819932,-2.739669,-0.00139|Cl,1.819932,-2.739669,-0.00139|Br ,0.,0.,1.755605|Br,0.,0.,-1.753707||Version=EM64W-G09RevD.01|State=1-A 1|HF=-7469.5426491|RMSD=8.041e-009|RMSF=5.176e-005|ZeroPoint=0.0098312 |Thermal=0.0225762|Dipole=0.,0.,0.0066033|DipoleDeriv=1.7489435,0.,0., 0.,2.2121697,-0.0003368,0.,-0.0007917,1.3292661,1.7489435,0.,0.,0.,2.2 121697,0.0003368,0.,0.0007917,1.3292661,-0.7919043,0.3626657,-0.000206 ,0.260329,-0.6387656,0.0000824,-0.0006948,0.0004595,-0.3363391,-0.7919 043,-0.3626657,0.000206,-0.260329,-0.6387656,0.0000824,0.0006948,0.000 4595,-0.3363391,-0.7919043,-0.3626656,-0.000206,-0.260329,-0.6387656,- 0.0000824,-0.0006948,-0.0004595,-0.3363391,-0.7919043,0.3626657,0.0002 06,0.260329,-0.6387656,-0.0000824,0.0006948,-0.0004595,-0.3363391,-0.1 649431,0.,0.,0.,-0.9348385,0.,0.,0.,-0.6565005,-0.1653267,0.,0.,0.,-0. 9344385,0.,0.,0.,-0.6566752|Polar=113.151853,0.,128.0557058,0.,0.,93.8 978194|PG=C02V [C2(Br1Br1),SGV(Al2),X(Cl4)]|NImag=0||0.24950395,0.,0.1 5814224,0.,-0.00020623,0.07631947,0.00341038,0.,0.,0.24950395,0.,-0.01 892570,0.00000020,0.,0.15814224,0.,-0.00000020,0.03557053,0.,0.0002062 3,0.07631947,-0.11893267,0.06051914,-0.00014613,-0.00113155,-0.0022686 1,0.00000514,0.12891954,0.06320605,-0.04495887,0.00008900,0.00018453,0 .00283293,-0.00000653,-0.06912956,0.05053943,-0.00014378,0.00008105,-0 .00858513,0.00000007,-0.00000295,-0.00513970,0.00013890,-0.00007686,0. 00800829,-0.11893267,-0.06051914,0.00014613,-0.00113155,0.00226861,-0. 00000514,-0.00819445,-0.00201298,0.00000147,0.12891954,-0.06320605,-0. 04495887,0.00008900,-0.00018453,0.00283293,-0.00000653,0.00201298,0.00 226364,0.00000223,0.06912956,0.05053943,0.00014378,0.00008105,-0.00858 513,-0.00000007,-0.00000295,-0.00513970,-0.00000147,0.00000223,0.00257 338,-0.00013890,-0.00007686,0.00800829,-0.00113155,0.00226861,0.000005 14,-0.11893267,-0.06051914,-0.00014613,0.00095305,-0.00057073,-0.00000 027,-0.00017186,-0.00051877,-0.00000099,0.12891954,-0.00018453,0.00283 293,0.00000653,-0.06320605,-0.04495887,-0.00008900,0.00057073,-0.00062 726,-0.00000002,-0.00051877,-0.00067616,-0.00000095,0.06912956,0.05053 943,0.00000007,0.00000295,-0.00513970,-0.00014378,-0.00008105,-0.00858 513,-0.00000027,0.00000002,0.00066907,0.00000099,0.00000095,0.00084471 ,0.00013890,0.00007686,0.00800829,-0.00113155,-0.00226861,-0.00000514, -0.11893267,0.06051914,0.00014613,-0.00017186,0.00051877,0.00000099,0. 00095305,0.00057073,0.00000027,-0.00819445,0.00201298,0.00000147,0.128 91954,0.00018453,0.00283293,0.00000653,0.06320605,-0.04495887,-0.00008 900,0.00051877,-0.00067616,-0.00000095,-0.00057073,-0.00062726,-0.0000 0002,-0.00201298,0.00226364,-0.00000223,-0.06912956,0.05053943,-0.0000 0007,0.00000295,-0.00513970,0.00014378,-0.00008105,-0.00858513,-0.0000 0099,0.00000095,0.00084471,0.00000027,0.00000002,0.00066907,-0.0000014 7,-0.00000223,0.00257338,-0.00013890,0.00007686,0.00800829,-0.00639075 ,0.,0.,-0.00639075,0.,0.,-0.00071734,0.00389288,-0.00275490,-0.0007173 4,-0.00389288,0.00275490,-0.00071734,-0.00389288,-0.00275490,-0.000717 34,0.00389288,0.00275490,0.01357422,0.,-0.02749981,0.01428061,0.,-0.02 749981,-0.01428061,0.00387742,-0.00467197,0.00543586,-0.00387742,-0.00 467197,0.00543586,-0.00387742,-0.00467197,-0.00543586,0.00387742,-0.00 467197,-0.00543586,0.,0.06758641,0.,0.02465519,-0.04224059,0.,-0.02465 519,-0.04224059,-0.00090150,0.00222674,0.00081355,0.00090150,0.0022267 4,0.00081355,-0.00090150,-0.00222674,0.00081355,0.00090150,-0.00222674 ,0.00081355,0.,0.,0.09668604,-0.00639515,0.,0.,-0.00639515,0.,0.,-0.00 072474,0.00391104,0.00275751,-0.00072474,-0.00391104,-0.00275752,-0.00 072474,-0.00391104,0.00275751,-0.00072474,0.00391104,-0.00275751,0.002 07661,0.,0.,0.01361263,0.,-0.02746487,-0.01426562,0.,-0.02746487,0.014 26562,0.00389914,-0.00470173,-0.00543835,-0.00389914,-0.00470173,-0.00 543835,-0.00389914,-0.00470173,0.00543835,0.00389914,-0.00470173,0.005 43835,0.,0.00610111,0.,0.,0.06763557,0.,-0.02461675,-0.04219976,0.,0.0 2461675,-0.04219976,0.00090633,-0.00223554,0.00081583,-0.00090633,-0.0 0223554,0.00081583,0.00090633,0.00223554,0.00081583,-0.00090633,0.0022 3554,0.00081583,0.,0.,-0.01545905,0.,0.,0.09659525||0.,-0.00003883,0.0 0014902,0.,0.00003883,0.00014902,0.00001630,0.00000809,-0.00005686,-0. 00001630,0.00000809,-0.00005686,0.00001630,-0.00000809,-0.00005686,-0. 00001630,-0.00000809,-0.00005686,0.,0.,-0.00004306,0.,0.,-0.00002751|| |@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 5 minutes 19.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun May 06 13:18:19 2018.