Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 584. 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 17-May-2019 ****************************************** %chk=H:\Year 2\Labs\Complabs\2ndyearlab\Clbridging_freq.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; -------------- Clbridging_opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.61313 0.42081 -0.00024 Al 1.61307 0.42074 0.00023 Cl 2.48126 2.32877 -0.00028 Br 2.82663 -1.44916 0.00002 Br -2.8263 -1.44952 0.00007 Cl -2.48181 2.32865 0.00007 Cl 0.00013 0.33369 1.63384 Cl -0.00021 0.33324 -1.63381 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 -1.613131 0.420808 -0.000242 2 13 0 1.613072 0.420738 0.000229 3 17 0 2.481255 2.328774 -0.000280 4 35 0 2.826632 -1.449164 0.000022 5 35 0 -2.826304 -1.449524 0.000069 6 17 0 -2.481807 2.328651 0.000074 7 17 0 0.000134 0.333692 1.633840 8 17 0 -0.000214 0.333235 -1.633812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226203 0.000000 3 Cl 4.517115 2.096269 0.000000 4 Br 4.817498 2.229184 3.793692 0.000000 5 Br 2.229334 4.817254 6.515038 5.652936 0.000000 6 Cl 2.096297 4.517540 4.963062 6.515475 3.793848 7 Cl 2.297920 2.297353 3.578640 3.719816 3.719922 8 Cl 2.297329 2.297920 3.578867 3.719868 3.719487 6 7 8 6 Cl 0.000000 7 Cl 3.578978 0.000000 8 Cl 3.579046 3.267652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.613131 0.420808 -0.000242 2 13 0 1.613072 0.420738 0.000229 3 17 0 2.481256 2.328774 -0.000280 4 35 0 2.826632 -1.449164 0.000022 5 35 0 -2.826304 -1.449524 0.000069 6 17 0 -2.481806 2.328651 0.000074 7 17 0 0.000134 0.333692 1.633840 8 17 0 -0.000214 0.333235 -1.633812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531027 0.2503452 0.1974859 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.0861404968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.76D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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. Keep R1 ints in memory in canonical form, NReq=118699583. 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) = -7469.53762839 A.U. after 13 cycles NFock= 13 Conv=0.13D-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 0.14171744D+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 canonical form, NReq=118590673. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.09D+02 4.19D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.19D+01 6.87D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 3.35D-01 1.34D-01. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.08D-02 1.80D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.67D-05 1.35D-03. 23 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.07D-07 6.28D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.72D-10 4.27D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 4.69D-13 1.28D-07. 1 vectors produced by pass 8 Test12= 2.79D-14 3.70D-09 XBig12= 7.55D-16 6.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 111.00 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92896-482.92884-101.60408-101.60408-101.54977 Alpha occ. eigenvalues -- -101.54976 -61.89192 -61.89083 -56.40825 -56.40821 Alpha occ. eigenvalues -- -56.40645 -56.40640 -56.40638 -56.40635 -56.16933 Alpha occ. eigenvalues -- -56.16932 -9.52447 -9.52445 -9.46840 -9.46839 Alpha occ. eigenvalues -- -8.60084 -8.60049 -7.28320 -7.28317 -7.28246 Alpha occ. eigenvalues -- -7.28246 -7.27896 -7.27893 -7.22877 -7.22876 Alpha occ. eigenvalues -- -7.22414 -7.22413 -7.22395 -7.22394 -6.54967 Alpha occ. eigenvalues -- -6.54965 -6.54306 -6.54304 -6.54280 -6.54278 Alpha occ. eigenvalues -- -4.24704 -4.24704 -2.80158 -2.80158 -2.80080 Alpha occ. eigenvalues -- -2.80076 -2.79891 -2.79890 -2.66616 -2.66614 Alpha occ. eigenvalues -- -2.66418 -2.66416 -2.66397 -2.66395 -2.65871 Alpha occ. eigenvalues -- -2.65870 -2.65869 -2.65868 -0.90351 -0.88090 Alpha occ. eigenvalues -- -0.83089 -0.82933 -0.78336 -0.78259 -0.50465 Alpha occ. eigenvalues -- -0.50300 -0.45681 -0.42997 -0.42178 -0.40744 Alpha occ. eigenvalues -- -0.40606 -0.39473 -0.38642 -0.37077 -0.34870 Alpha occ. eigenvalues -- -0.34770 -0.34457 -0.34409 -0.32265 -0.32261 Alpha occ. eigenvalues -- -0.31970 -0.31820 Alpha virt. eigenvalues -- -0.05291 -0.03720 -0.02564 0.01809 0.02268 Alpha virt. eigenvalues -- 0.03195 0.03597 0.05693 0.08106 0.11861 Alpha virt. eigenvalues -- 0.12840 0.14890 0.14951 0.17319 0.17695 Alpha virt. eigenvalues -- 0.19310 0.26171 0.29399 0.29771 0.31337 Alpha virt. eigenvalues -- 0.31789 0.32818 0.34122 0.36553 0.37493 Alpha virt. eigenvalues -- 0.38646 0.38878 0.41351 0.41811 0.43366 Alpha virt. eigenvalues -- 0.44218 0.44285 0.44674 0.46514 0.46561 Alpha virt. eigenvalues -- 0.47786 0.50237 0.51803 0.52822 0.54311 Alpha virt. eigenvalues -- 0.54424 0.54478 0.55366 0.55775 0.56266 Alpha virt. eigenvalues -- 0.57628 0.57732 0.61212 0.61445 0.64257 Alpha virt. eigenvalues -- 0.64742 0.65134 0.65445 0.65877 0.67017 Alpha virt. eigenvalues -- 0.70780 0.72526 0.75464 0.80654 0.82532 Alpha virt. eigenvalues -- 0.84773 0.85301 0.86403 0.86543 0.86875 Alpha virt. eigenvalues -- 0.89636 0.90068 0.91731 0.96129 0.96289 Alpha virt. eigenvalues -- 0.96552 0.96746 1.01154 1.02272 1.09205 Alpha virt. eigenvalues -- 1.09723 1.10421 1.15178 1.26195 1.26503 Alpha virt. eigenvalues -- 1.67540 1.73076 2.04449 2.04999 4.20710 Alpha virt. eigenvalues -- 4.23711 4.27670 4.27948 8.73305 8.79555 Alpha virt. eigenvalues -- 75.69493 76.89356 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92896-482.92884-101.60408-101.60408-101.54977 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00000 0.00003 -0.00002 -0.00001 -0.00002 3 2PX 0.00002 0.00000 -0.00001 -0.00001 0.00000 4 2PY 0.00001 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S 0.00023 -0.00029 -0.00003 -0.00002 0.00013 7 3PX -0.00003 -0.00008 0.00006 0.00004 -0.00002 8 3PY 0.00001 0.00000 -0.00001 0.00000 0.00008 9 3PZ 0.00000 0.00000 -0.00004 0.00007 0.00000 10 4S -0.00269 0.00220 -0.00013 -0.00007 -0.00018 11 4PX 0.00037 -0.00057 -0.00003 -0.00002 0.00007 12 4PY 0.00250 -0.00135 0.00001 0.00000 -0.00023 13 4PZ 0.00000 0.00000 0.00005 -0.00009 0.00000 14 5XX -0.00006 0.00006 0.00006 0.00003 -0.00004 15 5YY 0.00005 -0.00001 -0.00002 -0.00001 0.00001 16 5ZZ -0.00006 0.00007 0.00006 0.00004 -0.00005 17 5XY 0.00004 -0.00008 -0.00001 0.00000 -0.00004 18 5XZ 0.00000 0.00000 -0.00005 0.00008 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S 0.00001 0.00003 -0.00002 -0.00001 0.00000 22 2PX 0.00001 0.00000 0.00001 0.00001 0.00000 23 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 25 3S -0.00028 -0.00024 -0.00003 -0.00002 0.00002 26 3PX -0.00002 0.00009 -0.00006 -0.00004 -0.00002 27 3PY -0.00001 0.00001 -0.00001 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.00004 0.00007 0.00000 29 4S 0.00305 0.00166 -0.00013 -0.00007 -0.00009 30 4PX 0.00047 0.00049 0.00003 0.00002 0.00004 31 4PY -0.00271 -0.00086 0.00001 0.00000 0.00006 32 4PZ 0.00000 0.00000 0.00005 -0.00009 0.00000 33 5XX 0.00007 0.00005 0.00006 0.00003 0.00001 34 5YY -0.00005 0.00000 -0.00002 -0.00001 0.00000 35 5ZZ 0.00007 0.00006 0.00006 0.00004 0.00000 36 5XY 0.00006 0.00007 0.00001 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00005 -0.00008 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 39 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 -0.00451 40 2S -0.00003 0.00001 0.00000 0.00000 -0.00007 41 2PX -0.00001 -0.00001 0.00000 0.00000 0.00000 42 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S -0.00003 0.00004 -0.00001 -0.00001 0.00010 45 3PX 0.00007 0.00007 -0.00001 0.00000 0.00001 46 3PY -0.00003 -0.00003 -0.00001 0.00000 0.00000 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4S 0.00055 -0.00017 0.00002 0.00001 -0.00001 49 4PX -0.00028 -0.00020 0.00001 0.00001 -0.00002 50 4PY 0.00021 0.00023 0.00000 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 52 5XX -0.00005 0.00003 0.00001 0.00000 -0.00003 53 5YY -0.00010 -0.00002 0.00001 0.00001 -0.00003 54 5ZZ -0.00007 0.00000 0.00001 0.00000 -0.00004 55 5XY 0.00001 0.00000 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4 Br 1S 0.76606 0.63480 0.00000 0.00000 0.00000 59 2S 0.02517 0.02069 -0.00001 -0.00001 -0.00001 60 3S -0.03436 -0.02794 0.00003 0.00002 0.00002 61 4S -0.03464 -0.02815 0.00003 0.00002 0.00001 62 5S -0.01715 -0.01477 0.00002 0.00001 -0.00003 63 6S -0.02339 -0.01638 0.00003 0.00002 0.00014 64 7PX -0.00002 -0.00001 0.00000 0.00000 0.00000 65 7PY 0.00002 0.00001 0.00000 0.00000 0.00000 66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8PX 0.00006 0.00004 0.00000 0.00000 0.00000 68 8PY -0.00007 -0.00005 0.00000 0.00000 0.00000 69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 9PX -0.00030 -0.00021 -0.00001 -0.00001 0.00001 71 9PY 0.00037 0.00025 0.00001 0.00000 0.00000 72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 10PX 0.00095 0.00053 0.00001 0.00000 -0.00002 74 10PY -0.00108 -0.00066 0.00001 0.00000 0.00001 75 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 11XX 0.03317 0.02689 -0.00003 -0.00002 -0.00002 77 11YY 0.03317 0.02689 -0.00003 -0.00002 -0.00002 78 11ZZ 0.03317 0.02688 -0.00003 -0.00002 -0.00002 79 11XY -0.00001 0.00000 0.00000 0.00000 0.00000 80 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 12XX 0.01014 0.00772 -0.00001 -0.00001 -0.00003 83 12YY 0.01016 0.00772 0.00000 0.00000 -0.00003 84 12ZZ 0.01016 0.00776 -0.00001 0.00000 -0.00003 85 12XY 0.00007 0.00003 0.00000 0.00000 0.00000 86 12XZ 0.00000 0.00000 -0.00001 0.00001 0.00000 87 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 5 Br 1S -0.63484 0.76603 0.00000 0.00000 0.00000 89 2S -0.02089 0.02501 -0.00001 -0.00001 0.00001 90 3S 0.02857 -0.03383 0.00003 0.00002 -0.00002 91 4S 0.02881 -0.03410 0.00003 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0.00000 0.28219 168 4PZ 0.00000 0.00000 0.18913 169 5XX 0.00000 0.00000 0.00000 0.00091 170 5YY 0.00000 0.00000 0.00000 0.00021 0.00143 171 5ZZ 0.00000 0.00000 0.00000 0.00010 -0.00005 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00283 172 5XY 0.00000 0.00026 173 5XZ 0.00000 0.00000 0.00284 174 5YZ 0.00000 0.00000 0.00000 0.00103 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99023 3 2PX 1.98737 4 2PY 1.98861 5 2PZ 1.98732 6 3S 0.87213 7 3PX 0.41341 8 3PY 0.50666 9 3PZ 0.32807 10 4S -0.04364 11 4PX 0.09029 12 4PY 0.05112 13 4PZ 0.06750 14 5XX 0.01706 15 5YY 0.06024 16 5ZZ -0.01414 17 5XY 0.08159 18 5XZ 0.07700 19 5YZ 0.04692 20 2 Al 1S 1.99884 21 2S 1.99023 22 2PX 1.98737 23 2PY 1.98861 24 2PZ 1.98732 25 3S 0.87213 26 3PX 0.41343 27 3PY 0.50668 28 3PZ 0.32807 29 4S -0.04365 30 4PX 0.09030 31 4PY 0.05112 32 4PZ 0.06750 33 5XX 0.01706 34 5YY 0.06025 35 5ZZ -0.01414 36 5XY 0.08159 37 5XZ 0.07700 38 5YZ 0.04693 39 3 Cl 1S 1.99864 40 2S 1.98843 41 2PX 1.99136 42 2PY 1.99030 43 2PZ 1.99172 44 3S 1.45729 45 3PX 1.24347 46 3PY 1.14274 47 3PZ 1.25909 48 4S 0.53756 49 4PX 0.57016 50 4PY 0.41944 51 4PZ 0.63760 52 5XX -0.01762 53 5YY -0.00224 54 5ZZ -0.02042 55 5XY 0.00396 56 5XZ 0.00043 57 5YZ 0.00167 58 4 Br 1S 2.00285 59 2S 2.19083 60 3S 0.73284 61 4S 1.66310 62 5S 1.19809 63 6S 0.70274 64 7PX 1.99708 65 7PY 1.99696 66 7PZ 1.99728 67 8PX 1.99326 68 8PY 1.99273 69 8PZ 1.99368 70 9PX 0.96751 71 9PY 0.91284 72 9PZ 0.99652 73 10PX 0.78532 74 10PY 0.68513 75 10PZ 0.89283 76 11XX 1.05636 77 11YY 1.05594 78 11ZZ 1.05674 79 11XY 1.99036 80 11XZ 1.99079 81 11YZ 1.99062 82 12XX 0.08319 83 12YY 0.09993 84 12ZZ 0.07288 85 12XY 0.01764 86 12XZ 0.01096 87 12YZ 0.01291 88 5 Br 1S 2.00285 89 2S 2.19083 90 3S 0.73284 91 4S 1.66310 92 5S 1.19808 93 6S 0.70281 94 7PX 1.99708 95 7PY 1.99696 96 7PZ 1.99728 97 8PX 1.99326 98 8PY 1.99273 99 8PZ 1.99368 100 9PX 0.96754 101 9PY 0.91277 102 9PZ 0.99652 103 10PX 0.78542 104 10PY 0.68511 105 10PZ 0.89286 106 11XX 1.05636 107 11YY 1.05594 108 11ZZ 1.05674 109 11XY 1.99036 110 11XZ 1.99079 111 11YZ 1.99062 112 12XX 0.08317 113 12YY 0.09994 114 12ZZ 0.07288 115 12XY 0.01763 116 12XZ 0.01096 117 12YZ 0.01291 118 6 Cl 1S 1.99864 119 2S 1.98843 120 2PX 1.99136 121 2PY 1.99030 122 2PZ 1.99172 123 3S 1.45730 124 3PX 1.24343 125 3PY 1.14277 126 3PZ 1.25909 127 4S 0.53756 128 4PX 0.57012 129 4PY 0.41949 130 4PZ 0.63759 131 5XX -0.01761 132 5YY -0.00224 133 5ZZ -0.02042 134 5XY 0.00396 135 5XZ 0.00043 136 5YZ 0.00167 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99011 140 2PY 1.99201 141 2PZ 1.99084 142 3S 1.45640 143 3PX 1.17166 144 3PY 1.30764 145 3PZ 1.20278 146 4S 0.53796 147 4PX 0.45261 148 4PY 0.61834 149 4PZ 0.47724 150 5XX -0.00396 151 5YY -0.02386 152 5ZZ -0.00652 153 5XY 0.00074 154 5XZ 0.00701 155 5YZ 0.00167 156 8 Cl 1S 1.99865 157 2S 1.98851 158 2PX 1.99011 159 2PY 1.99201 160 2PZ 1.99084 161 3S 1.45640 162 3PX 1.17166 163 3PY 1.30764 164 3PZ 1.20279 165 4S 0.53796 166 4PX 0.45260 167 4PY 0.61834 168 4PZ 0.47724 169 5XX -0.00396 170 5YY -0.02386 171 5ZZ -0.00652 172 5XY 0.00074 173 5XZ 0.00701 174 5YZ 0.00168 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273925 -0.033726 -0.003899 -0.003741 0.465726 0.414404 2 Al -0.033726 11.273930 0.414417 0.465772 -0.003741 -0.003902 3 Cl -0.003899 0.414417 16.839463 -0.017676 -0.000003 -0.000012 4 Br -0.003741 0.465772 -0.017676 34.733906 -0.000016 -0.000003 5 Br 0.465726 -0.003741 -0.000003 -0.000016 34.734069 -0.017672 6 Cl 0.414404 -0.003902 -0.000012 -0.000003 -0.017672 16.839443 7 Cl 0.196825 0.197060 -0.019355 -0.019162 -0.019158 -0.019336 8 Cl 0.197062 0.196825 -0.019343 -0.019157 -0.019180 -0.019334 7 8 1 Al 0.196825 0.197062 2 Al 0.197060 0.196825 3 Cl -0.019355 -0.019343 4 Br -0.019162 -0.019157 5 Br -0.019158 -0.019180 6 Cl -0.019336 -0.019334 7 Cl 16.891811 -0.048848 8 Cl -0.048848 16.891801 Mulliken charges: 1 1 Al 0.493424 2 Al 0.493364 3 Cl -0.193592 4 Br -0.139922 5 Br -0.140026 6 Cl -0.193588 7 Cl -0.159836 8 Cl -0.159825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493424 2 Al 0.493364 3 Cl -0.193592 4 Br -0.139922 5 Br -0.140026 6 Cl -0.193588 7 Cl -0.159836 8 Cl -0.159825 APT charges: 1 1 Al 1.773703 2 Al 1.773688 3 Cl -0.581462 4 Br -0.483349 5 Br -0.483390 6 Cl -0.581454 7 Cl -0.708868 8 Cl -0.708868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.773703 2 Al 1.773688 3 Cl -0.581462 4 Br -0.483349 5 Br -0.483390 6 Cl -0.581454 7 Cl -0.708868 8 Cl -0.708868 Electronic spatial extent (au): = 4781.3423 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0009 Y= -1.1354 Z= 0.0001 Tot= 1.1354 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.8482 YY= -118.5395 ZZ= -108.9117 XY= -0.0027 XZ= 0.0025 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4151 YY= -3.1064 ZZ= 6.5215 XY= -0.0027 XZ= 0.0025 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0243 YYY= -93.1606 ZZZ= 0.0020 XYY= 0.0044 XXY= -39.5805 XXZ= 0.0016 XZZ= 0.0038 YZZ= -23.7962 YYZ= 0.0014 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.0676 YYYY= -1459.9401 ZZZZ= -523.5360 XXXY= -0.0124 XXXZ= 0.0078 YYYX= 0.0059 YYYZ= -0.0025 ZZZX= -0.0036 ZZZY= 0.0003 XXYY= -788.3079 XXZZ= -610.5778 YYZZ= -336.8928 XXYZ= 0.0024 YYXZ= -0.0059 ZZXY= 0.0021 N-N= 1.675086140497D+03 E-N=-2.114629930586D+04 KE= 7.430276212494D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.928957 583.736603 2 O -482.928841 583.705999 3 O -101.604083 136.906409 4 O -101.604082 136.906441 5 O -101.549772 136.906800 6 O -101.549762 136.906800 7 O -61.891916 119.407469 8 O -61.890826 119.465300 9 O -56.408249 117.126760 10 O -56.408210 117.127840 11 O -56.406452 117.137434 12 O -56.406395 117.139373 13 O -56.406375 117.143199 14 O -56.406351 117.143420 15 O -56.169327 79.150092 16 O -56.169316 79.150596 17 O -9.524469 21.541658 18 O -9.524446 21.542237 19 O -9.468398 21.543915 20 O -9.468387 21.543953 21 O -8.600835 27.590021 22 O -8.600494 27.599280 23 O -7.283198 20.531683 24 O -7.283174 20.536189 25 O -7.282460 20.540339 26 O -7.282456 20.542491 27 O -7.278960 20.545073 28 O -7.278927 20.550673 29 O -7.228774 20.537758 30 O -7.228764 20.537781 31 O -7.224144 20.549438 32 O -7.224134 20.549619 33 O -7.223949 20.547328 34 O -7.223939 20.547619 35 O -6.549674 26.129732 36 O -6.549651 26.129767 37 O -6.543062 26.145295 38 O -6.543039 26.145303 39 O -6.542802 26.143219 40 O -6.542780 26.143353 41 O -4.247043 10.772713 42 O -4.247037 10.773244 43 O -2.801583 9.815857 44 O -2.801577 9.815861 45 O -2.800796 9.808001 46 O -2.800760 9.807739 47 O -2.798911 9.806674 48 O -2.798901 9.808025 49 O -2.666160 21.384409 50 O -2.666138 21.384416 51 O -2.664178 21.394553 52 O -2.664155 21.394555 53 O -2.663974 21.394194 54 O -2.663952 21.394208 55 O -2.658709 21.403023 56 O -2.658702 21.402999 57 O -2.658686 21.403023 58 O -2.658679 21.403001 59 O -0.903513 2.897820 60 O -0.880897 3.162909 61 O -0.830894 3.065573 62 O -0.829327 3.100606 63 O -0.783359 3.748707 64 O -0.782587 3.769511 65 O -0.504651 2.049082 66 O -0.503004 2.144400 67 O -0.456814 2.094043 68 O -0.429970 2.110366 69 O -0.421776 2.211824 70 O -0.407436 2.450221 71 O -0.406063 2.339430 72 O -0.394725 2.278038 73 O -0.386416 2.410831 74 O -0.370773 2.505009 75 O -0.348702 2.206792 76 O -0.347703 2.216019 77 O -0.344566 2.275184 78 O -0.344086 2.297287 79 O -0.322648 2.407009 80 O -0.322609 2.392206 81 O -0.319704 2.415674 82 O -0.318201 2.448805 83 V -0.052912 2.398792 84 V -0.037199 2.677048 85 V -0.025637 1.505088 86 V 0.018087 1.251580 87 V 0.022677 1.671182 88 V 0.031945 1.641349 89 V 0.035973 1.492448 90 V 0.056930 1.315400 91 V 0.081057 1.171065 92 V 0.118613 1.090252 93 V 0.128397 1.433422 94 V 0.148900 1.212449 95 V 0.149510 1.488148 96 V 0.173191 1.543298 97 V 0.176949 1.502429 98 V 0.193103 1.138700 99 V 0.261714 1.494831 100 V 0.293988 1.568789 101 V 0.297708 2.082929 102 V 0.313370 1.943924 103 V 0.317889 1.814464 104 V 0.328182 1.642687 105 V 0.341220 1.923578 106 V 0.365527 2.077969 107 V 0.374928 1.409611 108 V 0.386460 1.911046 109 V 0.388776 2.302385 110 V 0.413507 1.922265 111 V 0.418115 2.324180 112 V 0.433665 2.178662 113 V 0.442181 2.292267 114 V 0.442851 2.213869 115 V 0.446736 2.361804 116 V 0.465137 2.117895 117 V 0.465614 2.887206 118 V 0.477861 2.546434 119 V 0.502374 2.375512 120 V 0.518028 2.450635 121 V 0.528225 2.410997 122 V 0.543113 2.496743 123 V 0.544239 2.688832 124 V 0.544779 2.900518 125 V 0.553664 2.419935 126 V 0.557748 2.469722 127 V 0.562659 2.585713 128 V 0.576275 2.289177 129 V 0.577324 3.105421 130 V 0.612125 2.551010 131 V 0.614448 3.081250 132 V 0.642567 3.322579 133 V 0.647419 3.165817 134 V 0.651337 2.733303 135 V 0.654452 3.114077 136 V 0.658768 2.704040 137 V 0.670168 2.899165 138 V 0.707803 3.045407 139 V 0.725262 2.843856 140 V 0.754638 2.635478 141 V 0.806545 2.698971 142 V 0.825316 2.638769 143 V 0.847730 2.730321 144 V 0.853015 2.622541 145 V 0.864031 2.639389 146 V 0.865432 2.640425 147 V 0.868752 2.652369 148 V 0.896357 2.798216 149 V 0.900684 2.807887 150 V 0.917309 2.769596 151 V 0.961291 2.665096 152 V 0.962890 2.928229 153 V 0.965515 2.670409 154 V 0.967463 3.032110 155 V 1.011542 2.898787 156 V 1.022719 2.898441 157 V 1.092047 3.127628 158 V 1.097234 2.791036 159 V 1.104214 3.167696 160 V 1.151784 2.937934 161 V 1.261949 3.169202 162 V 1.265033 3.170708 163 V 1.675397 6.579342 164 V 1.730757 6.613640 165 V 2.044488 6.206728 166 V 2.049994 6.104551 167 V 4.207099 14.881955 168 V 4.237114 14.816376 169 V 4.276703 14.825501 170 V 4.279483 14.812884 171 V 8.733054 33.734358 172 V 8.795547 33.920753 173 V 75.694934 347.332050 174 V 76.893558 351.999734 Total kinetic energy from orbitals= 7.430276212494D+03 Exact polarizability: 125.179 -0.004 120.633 -0.001 0.001 87.187 Approx polarizability: 163.586 -0.008 183.318 -0.004 0.002 136.344 ******************************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: Clbridging_opt 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 -55.45024 2 Al 1 S Cor( 2S) 1.99946 -4.93063 3 Al 1 S Val( 3S) 0.62076 -0.22105 4 Al 1 S Ryd( 4S) 0.00097 0.17184 5 Al 1 S Ryd( 5S) 0.00001 1.97334 6 Al 1 px Cor( 2p) 1.99992 -2.79791 7 Al 1 px Val( 3p) 0.32202 -0.05076 8 Al 1 px Ryd( 4p) 0.00542 0.17031 9 Al 1 py Cor( 2p) 1.99996 -2.79498 10 Al 1 py Val( 3p) 0.34873 -0.03231 11 Al 1 py Ryd( 4p) 0.00834 0.17303 12 Al 1 pz Cor( 2p) 1.99992 -2.79960 13 Al 1 pz Val( 3p) 0.30033 -0.05837 14 Al 1 pz Ryd( 4p) 0.00421 0.14703 15 Al 1 dxy Ryd( 3d) 0.01365 0.51518 16 Al 1 dxz Ryd( 3d) 0.01133 0.51021 17 Al 1 dyz Ryd( 3d) 0.00907 0.41730 18 Al 1 dx2y2 Ryd( 3d) 0.01551 0.48567 19 Al 1 dz2 Ryd( 3d) 0.00489 0.47545 20 Al 2 S Cor( 1S) 2.00000 -55.45021 21 Al 2 S Cor( 2S) 1.99946 -4.93064 22 Al 2 S Val( 3S) 0.62074 -0.22104 23 Al 2 S Ryd( 4S) 0.00097 0.17187 24 Al 2 S Ryd( 5S) 0.00001 1.97332 25 Al 2 px Cor( 2p) 1.99992 -2.79790 26 Al 2 px Val( 3p) 0.32204 -0.05076 27 Al 2 px Ryd( 4p) 0.00542 0.17030 28 Al 2 py Cor( 2p) 1.99996 -2.79498 29 Al 2 py Val( 3p) 0.34873 -0.03230 30 Al 2 py Ryd( 4p) 0.00834 0.17304 31 Al 2 pz Cor( 2p) 1.99992 -2.79959 32 Al 2 pz Val( 3p) 0.30035 -0.05837 33 Al 2 pz Ryd( 4p) 0.00421 0.14703 34 Al 2 dxy Ryd( 3d) 0.01365 0.51518 35 Al 2 dxz Ryd( 3d) 0.01133 0.51020 36 Al 2 dyz Ryd( 3d) 0.00907 0.41730 37 Al 2 dx2y2 Ryd( 3d) 0.01551 0.48568 38 Al 2 dz2 Ryd( 3d) 0.00489 0.47545 39 Cl 3 S Cor( 1S) 2.00000 -100.47661 40 Cl 3 S Cor( 2S) 1.99978 -10.19448 41 Cl 3 S Val( 3S) 1.88736 -1.08700 42 Cl 3 S Ryd( 4S) 0.00018 0.70492 43 Cl 3 S Ryd( 5S) 0.00002 4.25632 44 Cl 3 px Cor( 2p) 1.99998 -7.22076 45 Cl 3 px Val( 3p) 1.89795 -0.34187 46 Cl 3 px Ryd( 4p) 0.00037 0.59002 47 Cl 3 py Cor( 2p) 1.99995 -7.22360 48 Cl 3 py Val( 3p) 1.77522 -0.36432 49 Cl 3 py Ryd( 4p) 0.00114 0.51667 50 Cl 3 pz Cor( 2p) 1.99999 -7.22020 51 Cl 3 pz Val( 3p) 1.92519 -0.33754 52 Cl 3 pz Ryd( 4p) 0.00036 0.51493 53 Cl 3 dxy Ryd( 3d) 0.00198 0.97466 54 Cl 3 dxz Ryd( 3d) 0.00024 0.86369 55 Cl 3 dyz Ryd( 3d) 0.00103 0.88704 56 Cl 3 dx2y2 Ryd( 3d) 0.00182 0.95926 57 Cl 3 dz2 Ryd( 3d) 0.00081 0.91727 58 Br 4 S Cor( 1S) 2.00000 -476.56996 59 Br 4 S Cor( 2S) 1.99992 -68.05914 60 Br 4 S Cor( 3S) 1.99979 -8.33307 61 Br 4 S Val( 4S) 1.88562 -1.14605 62 Br 4 S Ryd( 6S) 0.00021 19.40222 63 Br 4 S Ryd( 5S) 0.00018 0.57646 64 Br 4 S Ryd( 8S) 0.00000 45.00647 65 Br 4 S Ryd( 7S) 0.00000 21.82492 66 Br 4 px Cor( 2p) 1.99999 -55.10220 67 Br 4 px Cor( 3p) 1.99995 -7.84337 68 Br 4 px Val( 4p) 1.84779 -0.32327 69 Br 4 px Ryd( 5p) 0.00033 0.74034 70 Br 4 py Cor( 2p) 1.99999 -55.10293 71 Br 4 py Cor( 3p) 1.99992 -7.84562 72 Br 4 py Val( 4p) 1.75249 -0.33482 73 Br 4 py Ryd( 5p) 0.00066 0.77035 74 Br 4 pz Cor( 2p) 2.00000 -55.10164 75 Br 4 pz Cor( 3p) 1.99998 -7.84192 76 Br 4 pz Val( 4p) 1.91226 -0.31637 77 Br 4 pz Ryd( 5p) 0.00020 0.55750 78 Br 4 dxy Cor( 3d) 1.99996 -2.66408 79 Br 4 dxy Ryd( 4d) 0.00240 0.69870 80 Br 4 dxz Cor( 3d) 1.99999 -2.66036 81 Br 4 dxz Ryd( 4d) 0.00076 0.47838 82 Br 4 dyz Cor( 3d) 1.99999 -2.66250 83 Br 4 dyz Ryd( 4d) 0.00176 0.51482 84 Br 4 dx2y2 Cor( 3d) 1.99998 -2.66398 85 Br 4 dx2y2 Ryd( 4d) 0.00243 0.58237 86 Br 4 dz2 Cor( 3d) 1.99998 -2.66065 87 Br 4 dz2 Ryd( 4d) 0.00076 0.54770 88 Br 5 S Cor( 1S) 2.00000 -476.56996 89 Br 5 S Cor( 2S) 1.99992 -68.05936 90 Br 5 S Cor( 3S) 1.99979 -8.33283 91 Br 5 S Val( 4S) 1.88564 -1.14600 92 Br 5 S Ryd( 6S) 0.00021 19.40384 93 Br 5 S Ryd( 5S) 0.00018 0.57934 94 Br 5 S Ryd( 8S) 0.00000 44.99329 95 Br 5 S Ryd( 7S) 0.00000 21.83313 96 Br 5 px Cor( 2p) 1.99999 -55.10196 97 Br 5 px Cor( 3p) 1.99995 -7.84357 98 Br 5 px Val( 4p) 1.84787 -0.32324 99 Br 5 px Ryd( 5p) 0.00033 0.74032 100 Br 5 py Cor( 2p) 1.99999 -55.10268 101 Br 5 py Cor( 3p) 1.99992 -7.84582 102 Br 5 py Val( 4p) 1.75242 -0.33480 103 Br 5 py Ryd( 5p) 0.00066 0.77044 104 Br 5 pz Cor( 2p) 2.00000 -55.10139 105 Br 5 pz Cor( 3p) 1.99998 -7.84212 106 Br 5 pz Val( 4p) 1.91229 -0.31635 107 Br 5 pz Ryd( 5p) 0.00020 0.55751 108 Br 5 dxy Cor( 3d) 1.99996 -2.66406 109 Br 5 dxy Ryd( 4d) 0.00240 0.69859 110 Br 5 dxz Cor( 3d) 1.99999 -2.66034 111 Br 5 dxz Ryd( 4d) 0.00076 0.47837 112 Br 5 dyz Cor( 3d) 1.99999 -2.66247 113 Br 5 dyz Ryd( 4d) 0.00176 0.51483 114 Br 5 dx2y2 Cor( 3d) 1.99998 -2.66396 115 Br 5 dx2y2 Ryd( 4d) 0.00243 0.58242 116 Br 5 dz2 Cor( 3d) 1.99998 -2.66062 117 Br 5 dz2 Ryd( 4d) 0.00076 0.54770 118 Cl 6 S Cor( 1S) 2.00000 -100.47663 119 Cl 6 S Cor( 2S) 1.99978 -10.19447 120 Cl 6 S Val( 3S) 1.88736 -1.08701 121 Cl 6 S Ryd( 4S) 0.00018 0.70490 122 Cl 6 S Ryd( 5S) 0.00002 4.25631 123 Cl 6 px Cor( 2p) 1.99998 -7.22077 124 Cl 6 px Val( 3p) 1.89790 -0.34188 125 Cl 6 px Ryd( 4p) 0.00037 0.58998 126 Cl 6 py Cor( 2p) 1.99995 -7.22361 127 Cl 6 py Val( 3p) 1.77525 -0.36432 128 Cl 6 py Ryd( 4p) 0.00114 0.51669 129 Cl 6 pz Cor( 2p) 1.99999 -7.22021 130 Cl 6 pz Val( 3p) 1.92519 -0.33754 131 Cl 6 pz Ryd( 4p) 0.00036 0.51493 132 Cl 6 dxy Ryd( 3d) 0.00198 0.97471 133 Cl 6 dxz Ryd( 3d) 0.00024 0.86368 134 Cl 6 dyz Ryd( 3d) 0.00103 0.88703 135 Cl 6 dx2y2 Ryd( 3d) 0.00182 0.95918 136 Cl 6 dz2 Ryd( 3d) 0.00081 0.91725 137 Cl 7 S Cor( 1S) 2.00000 -100.50937 138 Cl 7 S Cor( 2S) 1.99979 -10.28391 139 Cl 7 S Val( 3S) 1.86797 -1.12276 140 Cl 7 S Ryd( 4S) 0.00063 0.72599 141 Cl 7 S Ryd( 5S) 0.00001 4.20438 142 Cl 7 px Cor( 2p) 1.99994 -7.27826 143 Cl 7 px Val( 3p) 1.76721 -0.40817 144 Cl 7 px Ryd( 4p) 0.00017 0.66340 145 Cl 7 py Cor( 2p) 1.99999 -7.27443 146 Cl 7 py Val( 3p) 1.95251 -0.39086 147 Cl 7 py Ryd( 4p) 0.00013 0.53043 148 Cl 7 pz Cor( 2p) 1.99997 -7.27772 149 Cl 7 pz Val( 3p) 1.83901 -0.41719 150 Cl 7 pz Ryd( 4p) 0.00024 0.53796 151 Cl 7 dxy Ryd( 3d) 0.00030 0.82175 152 Cl 7 dxz Ryd( 3d) 0.00335 0.98222 153 Cl 7 dyz Ryd( 3d) 0.00120 0.81860 154 Cl 7 dx2y2 Ryd( 3d) 0.00046 0.87221 155 Cl 7 dz2 Ryd( 3d) 0.00193 0.84526 156 Cl 8 S Cor( 1S) 2.00000 -100.50938 157 Cl 8 S Cor( 2S) 1.99979 -10.28391 158 Cl 8 S Val( 3S) 1.86797 -1.12276 159 Cl 8 S Ryd( 4S) 0.00063 0.72600 160 Cl 8 S Ryd( 5S) 0.00001 4.20438 161 Cl 8 px Cor( 2p) 1.99994 -7.27826 162 Cl 8 px Val( 3p) 1.76721 -0.40817 163 Cl 8 px Ryd( 4p) 0.00017 0.66340 164 Cl 8 py Cor( 2p) 1.99999 -7.27443 165 Cl 8 py Val( 3p) 1.95251 -0.39086 166 Cl 8 py Ryd( 4p) 0.00013 0.53041 167 Cl 8 pz Cor( 2p) 1.99997 -7.27772 168 Cl 8 pz Val( 3p) 1.83901 -0.41719 169 Cl 8 pz Ryd( 4p) 0.00024 0.53795 170 Cl 8 dxy Ryd( 3d) 0.00030 0.82175 171 Cl 8 dxz Ryd( 3d) 0.00335 0.98222 172 Cl 8 dyz Ryd( 3d) 0.00120 0.81860 173 Cl 8 dx2y2 Ryd( 3d) 0.00046 0.87221 174 Cl 8 dz2 Ryd( 3d) 0.00193 0.84526 WARNING: Population inversion found on atom Br 4 Population inversion found on atom Br 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.33550 9.99925 1.59184 0.07341 11.66450 Al 2 1.33547 9.99925 1.59187 0.07341 11.66453 Cl 3 -0.49335 9.99970 7.48572 0.00794 17.49335 Br 4 -0.40731 27.99945 7.39816 0.00969 35.40731 Br 5 -0.40736 27.99945 7.39822 0.00969 35.40736 Cl 6 -0.49334 9.99970 7.48571 0.00794 17.49334 Cl 7 -0.43480 9.99969 7.42670 0.00841 17.43480 Cl 8 -0.43480 9.99969 7.42670 0.00841 17.43480 ======================================================================= * Total * 0.00000 115.99618 47.80492 0.19890 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80492 ( 99.5936% of 48) Natural Minimal Basis 163.80110 ( 99.8787% of 164) Natural Rydberg Basis 0.19890 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 4 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51)4d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)3d( 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) 1.90 162.96567 1.03433 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99615 ( 99.997% of 116) Valence Lewis 46.96951 ( 97.853% of 48) ================== ============================ Total Lewis 162.96567 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84559 ( 0.516% of 164) Rydberg non-Lewis 0.18874 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03433 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97155) BD ( 1)Al 1 -Br 5 ( 20.26%) 0.4501*Al 1 s( 30.20%)p 2.24( 67.58%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4833 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0001 0.0000 0.1185 0.0000 0.0000 -0.0656 -0.0624 ( 79.74%) 0.8930*Br 5 s( 24.30%)p 3.11( 75.51%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4764 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 2. (1.97652) BD ( 1)Al 1 -Cl 6 ( 17.24%) 0.4153*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1022 0.0000 0.0000 0.1047 0.0723 ( 82.76%) 0.9097*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3525 0.0077 0.0000 0.7650 -0.0237 0.0000 0.0001 0.0000 0.0283 0.0000 0.0000 0.0236 0.0209 3. (1.96829) BD ( 1)Al 1 -Cl 7 ( 11.99%) 0.3463*Al 1 s( 20.05%)p 3.83( 76.74%)d 0.16( 3.21%) 0.0000 0.0010 -0.4476 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 88.01%) 0.9381*Cl 7 s( 22.39%)p 3.46( 77.47%)d 0.01( 0.14%) 0.0000 0.0002 -0.4731 -0.0075 0.0008 0.0000 0.7065 0.0009 0.0000 -0.0292 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0022 -0.0100 -0.0177 4. (1.96831) BD ( 1)Al 1 -Cl 8 ( 12.00%) 0.3464*Al 1 s( 20.07%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4478 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0447 ( 88.00%) 0.9381*Cl 8 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0294 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0022 -0.0101 -0.0177 5. (1.97652) BD ( 1)Al 2 -Cl 3 ( 17.24%) 0.4152*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3826 -0.0249 0.0000 -0.7270 -0.0473 0.0000 0.0002 0.0000 -0.1021 0.0000 0.0001 0.1048 0.0723 ( 82.76%) 0.9097*Cl 3 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3523 -0.0077 0.0000 0.7651 -0.0237 0.0000 -0.0002 0.0000 -0.0283 0.0000 0.0000 0.0236 0.0209 6. (1.97156) BD ( 1)Al 2 -Br 4 ( 20.26%) 0.4501*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4834 0.0310 0.0000 -0.6623 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0625 ( 79.74%) 0.8930*Br 4 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4930 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4766 -0.0091 0.0000 0.0000 0.7262 0.0182 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 7. (1.96831) BD ( 1)Al 2 -Cl 7 ( 12.00%) 0.3464*Al 2 s( 20.07%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4478 0.0135 -0.0009 0.0003 -0.5367 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0447 ( 88.00%) 0.9381*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 8. (1.96829) BD ( 1)Al 2 -Cl 8 ( 11.99%) 0.3463*Al 2 s( 20.05%)p 3.83( 76.74%)d 0.16( 3.21%) 0.0000 -0.0010 0.4476 0.0136 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0355 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 88.01%) 0.9381*Cl 8 s( 22.39%)p 3.46( 77.47%)d 0.01( 0.14%) 0.0000 -0.0002 0.4731 0.0075 -0.0008 0.0000 0.7065 0.0009 0.0000 0.0293 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0022 0.0100 0.0177 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. (1.99945) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 11. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 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. (1.99945) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) 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 0.0001 0.0000 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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) 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 0.0001 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)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 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 26. (1.99979) CR ( 3)Br 4 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 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Br 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 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 28. (1.99995) CR ( 5)Br 4 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 1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99999) CR ( 6)Br 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 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 30. (1.99992) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 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 31. (2.00000) CR ( 8)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99998) CR ( 9)Br 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 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 33. (1.99996) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR (11)Br 4 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 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99998) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR (13)Br 4 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 -0.0001 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 37. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 38. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99992) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 40. (1.99979) CR ( 3)Br 5 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 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99995) CR ( 5)Br 5 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 -1.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99999) CR ( 6)Br 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 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 44. (1.99992) CR ( 7)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 45. (2.00000) CR ( 8)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99998) CR ( 9)Br 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 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 47. (1.99996) CR (10)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99999) CR (11)Br 5 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 0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99998) CR (12)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99998) CR (13)Br 5 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 -0.0001 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 51. (1.99998) CR (14)Br 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 52. (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 53. (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 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 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. (1.99995) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (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 57. (2.00000) CR ( 1)Cl 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 58. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99999) CR ( 4)Cl 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 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 63. (1.99979) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99994) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99999) CR ( 4)Cl 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99997) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98408) LP ( 1)Cl 3 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 0.0001 0.2186 -0.0030 0.0002 0.4902 -0.0079 0.0000 -0.0002 0.0000 -0.0084 0.0000 0.0000 0.0071 0.0065 68. (1.93265) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0055 -0.0004 0.0004 0.0000 0.9094 0.0098 0.0000 -0.4149 -0.0044 0.0000 -0.0014 0.0000 -0.0156 0.0000 0.0000 -0.0192 0.0003 69. (1.92662) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0004 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0102 -0.0224 0.0000 0.0000 70. (1.98213) LP ( 1)Br 4 s( 75.67%)p 0.32( 24.33%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0000 0.0000 0.0000 0.0000 -0.0002 0.2604 0.0021 -0.0001 0.0002 -0.4189 -0.0038 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 71. (1.92328) LP ( 2)Br 4 s( 0.01%)p99.99( 99.87%)d10.54( 0.12%) 0.0000 0.0000 0.0000 0.0106 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.8387 -0.0063 0.0000 0.0000 0.5433 -0.0043 0.0000 0.0000 -0.0009 0.0000 -0.0001 0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 72. (1.91483) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0002 -0.0194 -0.0003 0.0297 0.0000 0.0000 0.0000 0.0000 73. (1.98214) LP ( 1)Br 5 s( 75.67%)p 0.32( 24.32%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8699 0.0044 0.0001 0.0000 0.0000 0.0000 0.0002 -0.2603 -0.0021 -0.0001 0.0002 -0.4188 -0.0038 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0000 0.0044 74. (1.92330) LP ( 2)Br 5 s( 0.01%)p99.99( 99.87%)d10.72( 0.12%) 0.0000 0.0000 0.0000 0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8389 0.0063 0.0000 0.0000 0.5431 -0.0043 0.0000 0.0000 0.0016 0.0000 0.0001 -0.0125 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0320 0.0000 0.0012 75. (1.91485) LP ( 3)Br 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0002 0.0194 -0.0003 0.0297 0.0000 0.0001 0.0000 0.0000 76. (1.98408) LP ( 1)Cl 6 s( 71.17%)p 0.40( 28.82%)d 0.00( 0.02%) 0.0000 -0.0004 0.8436 0.0003 0.0013 -0.0001 -0.2187 0.0030 0.0002 0.4902 -0.0079 0.0000 0.0001 0.0000 0.0084 0.0000 0.0000 0.0071 0.0065 77. (1.93264) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0055 -0.0004 0.0004 0.0000 -0.9093 -0.0098 0.0000 -0.4152 -0.0044 0.0000 0.0006 0.0000 0.0156 0.0000 0.0000 -0.0192 0.0003 78. (1.92662) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0001 0.0000 0.0000 0.9996 0.0116 0.0000 0.0102 -0.0224 0.0000 0.0000 79. (1.98250) LP ( 1)Cl 7 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 -0.0001 0.0000 0.0000 -0.0215 0.0004 0.0001 0.6688 -0.0040 0.0000 0.0000 0.0012 0.0005 -0.0168 80. (1.95397) LP ( 2)Cl 7 s( 0.01%)p99.99( 99.93%)d 3.85( 0.05%) 0.0000 0.0000 0.0116 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.9986 -0.0056 0.0000 -0.0451 -0.0008 0.0000 0.0000 0.0227 0.0009 0.0017 81. (1.98250) LP ( 1)Cl 8 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7429 -0.0084 0.0008 0.0000 0.0001 0.0000 0.0000 -0.0217 0.0004 -0.0001 -0.6688 0.0040 0.0000 0.0000 -0.0012 0.0005 -0.0168 82. (1.95397) LP ( 2)Cl 8 s( 0.01%)p99.99( 99.93%)d 3.84( 0.05%) 0.0000 0.0000 0.0116 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0001 -0.9986 -0.0056 0.0000 0.0454 0.0008 0.0000 0.0000 -0.0227 0.0009 0.0017 83. (0.02715) RY*( 1)Al 1 s( 0.09%)p99.99( 20.61%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 -0.1931 0.3859 0.0000 0.0564 -0.1292 0.0000 0.0003 -0.0006 0.0582 -0.0011 0.0000 0.8432 0.2804 84. (0.02376) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 -0.0002 0.0004 0.0000 0.0002 -0.0004 0.0000 -0.2207 0.4001 0.0006 0.8895 0.0042 0.0011 0.0002 85. (0.01894) RY*( 3)Al 1 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0218 -0.0069 0.0000 -0.0473 0.1011 0.0000 -0.1616 0.5282 0.0000 -0.0001 0.0002 -0.8210 0.0006 0.0005 0.0760 0.0446 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0155 -0.0567 -0.0004 0.0263 -0.9979 0.0001 0.0000 87. (0.00455) RY*( 5)Al 1 s( 0.39%)p99.99( 70.32%)d75.19( 29.29%) 0.0000 0.0000 0.0064 0.0617 -0.0066 0.0000 0.0040 0.2831 0.0000 0.0275 0.7889 0.0000 0.0000 -0.0001 0.5353 -0.0001 0.0001 -0.0634 0.0482 88. (0.00306) RY*( 6)Al 1 s( 4.32%)p 8.42( 36.35%)d13.75( 59.34%) 0.0000 0.0000 0.0196 0.2066 -0.0084 0.0000 -0.0127 0.5560 0.0000 -0.0076 -0.2325 0.0000 0.0000 -0.0014 -0.0860 0.0008 0.0001 -0.4859 0.5915 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.25%)d 0.20( 16.75%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 -0.0004 0.0000 0.0228 0.9121 -0.0002 -0.4044 -0.0629 -0.0007 0.0007 90. (0.00179) RY*( 8)Al 1 s( 7.48%)p 4.99( 37.29%)d 7.38( 55.23%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 0.0537 0.5898 0.0000 -0.0107 -0.1488 0.0000 0.0000 -0.0004 -0.0603 0.0001 0.0000 -0.0309 -0.7400 91. (0.00061) RY*( 9)Al 1 s( 87.87%)p 0.12( 10.36%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 -0.0322 -0.3185 0.0000 0.0120 0.0314 0.0000 0.0000 -0.0004 0.0196 0.0001 0.0002 0.1079 0.0752 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 93. (0.02716) RY*( 1)Al 2 s( 0.09%)p99.99( 20.60%)d99.99( 79.30%) 0.0000 0.0000 0.0284 0.0074 -0.0092 0.0000 0.1931 -0.3858 0.0000 0.0565 -0.1293 0.0000 -0.0004 0.0007 -0.0580 -0.0013 0.0002 0.8432 0.2804 94. (0.02376) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.88%)d 3.79( 79.12%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0003 -0.0005 0.0000 0.0001 -0.0003 0.0000 0.2207 -0.4001 0.0000 0.8895 -0.0043 0.0013 0.0003 95. (0.01894) RY*( 3)Al 2 s( 0.06%)p99.99( 31.76%)d99.99( 68.18%) 0.0000 0.0000 0.0081 0.0220 -0.0069 0.0000 0.0473 -0.1013 0.0000 -0.1616 0.5282 0.0000 0.0000 0.0000 0.8210 0.0000 -0.0005 0.0758 0.0446 96. (0.00910) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0155 0.0565 0.0004 0.0264 0.9979 -0.0001 -0.0001 97. (0.00455) RY*( 5)Al 2 s( 0.39%)p99.99( 70.32%)d75.08( 29.29%) 0.0000 0.0000 0.0064 0.0618 -0.0066 0.0000 -0.0040 -0.2833 0.0000 0.0275 0.7888 0.0000 0.0000 0.0001 -0.5353 0.0002 0.0000 -0.0633 0.0483 98. (0.00306) RY*( 6)Al 2 s( 4.32%)p 8.42( 36.36%)d13.74( 59.33%) 0.0000 0.0000 0.0196 0.2067 -0.0084 0.0000 0.0127 -0.5560 0.0000 -0.0076 -0.2327 0.0000 0.0000 0.0014 0.0858 0.0007 -0.0001 -0.4858 0.5915 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 -0.0003 0.0000 -0.0228 -0.9122 0.0000 -0.4043 0.0627 -0.0007 0.0006 100. (0.00179) RY*( 8)Al 2 s( 7.48%)p 4.99( 37.29%)d 7.38( 55.23%) 0.0000 0.0000 -0.0185 0.2719 0.0231 0.0000 -0.0537 -0.5897 0.0000 -0.0107 -0.1489 0.0000 0.0000 0.0006 0.0602 0.0001 -0.0001 -0.0309 -0.7401 101. (0.00061) RY*( 9)Al 2 s( 87.87%)p 0.12( 10.37%)d 0.02( 1.77%) 0.0000 0.0000 -0.0044 0.9372 -0.0158 0.0000 0.0322 0.3186 0.0000 0.0120 0.0314 0.0000 0.0000 0.0004 -0.0196 0.0001 0.0000 0.1079 0.0752 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.02%)d 0.00( 0.07%) 103. (0.00025) RY*( 1)Cl 3 s( 59.89%)p 0.04( 2.14%)d 0.63( 37.97%) 0.0000 0.0000 0.0014 0.7737 -0.0175 0.0000 0.0118 -0.1171 0.0000 -0.0122 -0.0859 0.0000 0.0000 -0.0002 0.3905 -0.0002 -0.0001 0.4514 0.1530 104. (0.00013) RY*( 2)Cl 3 s( 0.00%)p 1.00( 58.59%)d 0.71( 41.41%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0005 0.0000 -0.0001 -0.0014 0.0000 0.0069 0.7654 -0.0008 0.2597 0.5888 0.0008 0.0007 105. (0.00014) RY*( 3)Cl 3 s( 17.15%)p 2.06( 35.28%)d 2.77( 47.57%) 0.0000 0.0000 0.0005 0.4132 0.0278 0.0000 -0.0137 -0.4796 0.0000 0.0014 -0.3502 0.0000 0.0000 -0.0001 -0.2890 0.0003 0.0001 -0.6215 -0.0771 106. (0.00011) RY*( 4)Cl 3 s( 1.35%)p34.14( 46.23%)d38.71( 52.42%) 0.0000 0.0000 -0.0124 0.0917 -0.0706 0.0000 0.0239 -0.1677 0.0000 0.0391 0.6573 0.0000 0.0000 0.0016 0.4819 0.0003 0.0010 -0.3574 -0.4051 107. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 38.55%)d 1.59( 61.45%) 108. (0.00004) RY*( 6)Cl 3 s( 7.62%)p 9.58( 73.02%)d 2.54( 19.35%) 109. (0.00002) RY*( 7)Cl 3 s( 16.78%)p 2.35( 39.40%)d 2.61( 43.82%) 110. (0.00000) RY*( 8)Cl 3 s( 95.16%)p 0.04( 3.77%)d 0.01( 1.07%) 111. (0.00001) RY*( 9)Cl 3 s( 0.00%)p 1.00( 2.93%)d33.18( 97.07%) 112. (0.00000) RY*(10)Cl 3 s( 2.06%)p 0.20( 0.41%)d47.37( 97.54%) 113. (0.00028) RY*( 1)Br 4 s( 58.69%)p 0.42( 24.73%)d 0.28( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0154 0.7659 -0.0079 0.0000 0.0000 0.0000 0.0108 0.4792 0.0000 0.0000 0.0085 -0.1325 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3146 0.0000 0.0000 0.0000 0.0001 0.0000 0.2340 0.0000 0.1096 114. (0.00021) RY*( 2)Br 4 s( 1.85%)p 8.53( 15.76%)d44.56( 82.39%) 0.0000 0.0000 0.0000 -0.0145 -0.0448 0.0941 -0.0850 -0.0141 0.0000 0.0000 0.0171 -0.0358 0.0000 0.0000 -0.0412 0.3929 0.0000 0.0000 0.0000 0.0001 0.0000 -0.5570 0.0000 -0.0001 0.0000 0.0001 0.0000 -0.5386 0.0000 -0.4729 115. (0.00013) RY*( 3)Br 4 s( 1.06%)p34.92( 37.18%)d58.01( 61.76%) 0.0000 0.0000 0.0000 0.0041 0.0974 0.0335 -0.0051 -0.0005 0.0000 0.0000 -0.0302 0.3479 0.0000 0.0000 -0.0032 -0.4998 0.0000 0.0000 0.0000 0.0000 0.0000 0.2969 0.0000 0.0003 0.0000 -0.0002 0.0000 -0.7268 0.0000 0.0339 116. (0.00009) RY*( 4)Br 4 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 117. (0.00005) RY*( 5)Br 4 s( 0.00%)p 1.00( 84.31%)d 0.19( 15.69%) 118. (0.00005) RY*( 6)Br 4 s( 44.56%)p 0.58( 26.00%)d 0.66( 29.44%) 119. (0.00003) RY*( 7)Br 4 s( 31.64%)p 2.05( 64.74%)d 0.11( 3.62%) 120. (0.00002) RY*( 8)Br 4 s( 0.00%)p 1.00( 15.29%)d 5.54( 84.71%) 121. (0.00000) RY*( 9)Br 4 s( 96.11%)p 0.02( 1.50%)d 0.02( 2.39%) 122. (0.00000) RY*(10)Br 4 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 123. (0.00001) RY*(11)Br 4 s( 53.54%)p 0.49( 26.39%)d 0.37( 20.07%) 124. (0.00001) RY*(12)Br 4 s( 12.60%)p 0.32( 3.99%)d 6.62( 83.42%) 125. (0.00028) RY*( 1)Br 5 s( 58.73%)p 0.42( 24.70%)d 0.28( 16.56%) 0.0000 0.0000 0.0000 0.0000 0.0125 0.7662 -0.0080 0.0000 0.0000 0.0000 -0.0108 -0.4789 0.0000 0.0000 0.0085 -0.1323 0.0000 0.0000 0.0000 -0.0002 0.0000 0.3150 0.0000 0.0001 0.0000 0.0000 0.0000 0.2333 0.0000 0.1094 126. (0.00021) RY*( 2)Br 5 s( 1.84%)p 8.56( 15.76%)d44.76( 82.40%) 0.0000 0.0000 0.0000 -0.0145 -0.0451 0.0936 -0.0849 -0.0140 0.0000 0.0000 -0.0171 0.0363 0.0000 0.0000 -0.0412 0.3928 0.0000 0.0000 0.0000 -0.0002 0.0000 0.5564 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.5392 0.0000 -0.4730 127. (0.00013) RY*( 3)Br 5 s( 1.06%)p34.94( 37.21%)d57.96( 61.73%) 0.0000 0.0000 0.0000 0.0041 0.0973 0.0337 -0.0051 -0.0005 0.0000 0.0000 0.0302 -0.3478 0.0000 0.0000 -0.0032 -0.5002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.2972 0.0000 0.0004 0.0000 0.0003 0.0000 -0.7265 0.0000 0.0338 128. (0.00009) RY*( 4)Br 5 s( 0.00%)p 1.00( 0.52%)d99.99( 99.48%) 129. (0.00005) RY*( 5)Br 5 s( 0.00%)p 1.00( 84.31%)d 0.19( 15.69%) 130. (0.00005) RY*( 6)Br 5 s( 44.54%)p 0.58( 26.01%)d 0.66( 29.45%) 131. (0.00003) RY*( 7)Br 5 s( 31.63%)p 2.05( 64.74%)d 0.11( 3.63%) 132. (0.00002) RY*( 8)Br 5 s( 0.00%)p 1.00( 15.29%)d 5.54( 84.71%) 133. (0.00000) RY*( 9)Br 5 s( 96.10%)p 0.02( 1.50%)d 0.02( 2.40%) 134. (0.00000) RY*(10)Br 5 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.03%) 135. (0.00001) RY*(11)Br 5 s( 53.55%)p 0.49( 26.39%)d 0.37( 20.06%) 136. (0.00001) RY*(12)Br 5 s( 12.59%)p 0.32( 3.98%)d 6.63( 83.43%) 137. (0.00025) RY*( 1)Cl 6 s( 59.89%)p 0.04( 2.15%)d 0.63( 37.96%) 0.0000 0.0000 0.0014 0.7737 -0.0175 0.0000 -0.0118 0.1174 0.0000 -0.0122 -0.0861 0.0000 0.0000 0.0000 -0.3902 -0.0001 0.0001 0.4516 0.1530 138. (0.00013) RY*( 2)Cl 6 s( 0.00%)p 1.00( 58.62%)d 0.71( 41.38%) 0.0000 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.0000 0.0004 0.0000 0.0000 0.0007 0.0000 0.0069 0.7656 -0.0003 -0.2596 0.5886 -0.0002 -0.0003 139. (0.00014) RY*( 3)Cl 6 s( 17.12%)p 2.06( 35.29%)d 2.78( 47.59%) 0.0000 0.0000 0.0005 0.4129 0.0277 0.0000 0.0137 0.4799 0.0000 0.0014 -0.3498 0.0000 0.0000 0.0000 0.2884 0.0001 0.0000 -0.6219 -0.0774 140. (0.00011) RY*( 4)Cl 6 s( 1.35%)p34.29( 46.25%)d38.86( 52.41%) 0.0000 0.0000 -0.0124 0.0913 -0.0707 0.0000 -0.0239 0.1678 0.0000 0.0391 0.6574 0.0000 0.0000 -0.0009 -0.4825 0.0000 -0.0003 -0.3566 -0.4051 141. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 38.52%)d 1.60( 61.48%) 142. (0.00004) RY*( 6)Cl 6 s( 7.65%)p 9.54( 72.99%)d 2.53( 19.36%) 143. (0.00002) RY*( 7)Cl 6 s( 16.79%)p 2.35( 39.40%)d 2.61( 43.81%) 144. (0.00000) RY*( 8)Cl 6 s( 95.16%)p 0.04( 3.77%)d 0.01( 1.07%) 145. (0.00001) RY*( 9)Cl 6 s( 0.00%)p 1.00( 2.92%)d33.20( 97.08%) 146. (0.00000) RY*(10)Cl 6 s( 2.06%)p 0.20( 0.41%)d47.43( 97.54%) 147. (0.00039) RY*( 1)Cl 7 s( 0.08%)p99.99( 8.73%)d99.99( 91.20%) 0.0000 0.0000 -0.0003 0.0104 0.0257 0.0000 0.0000 -0.0005 0.0000 0.0024 -0.0798 0.0000 -0.0228 -0.2835 -0.0001 0.0001 0.0772 0.4451 -0.8413 148. (0.00033) RY*( 2)Cl 7 s( 81.10%)p 0.21( 17.01%)d 0.02( 1.89%) 0.0000 0.0000 0.0007 0.8933 0.1140 0.0000 0.0000 -0.0006 0.0000 -0.0016 0.1514 0.0000 0.0096 -0.3836 -0.0005 0.0005 -0.0318 -0.1173 0.0642 149. (0.00029) RY*( 3)Cl 7 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0068 -0.0328 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.9778 0.2071 -0.0006 -0.0001 -0.0001 150. (0.00025) RY*( 4)Cl 7 s( 0.00%)p 1.00( 22.93%)d 3.36( 77.07%) 0.0000 0.0000 0.0000 0.0006 0.0002 0.0000 -0.0380 0.4774 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.1974 -0.8554 -0.0005 -0.0002 -0.0004 151. (0.00017) RY*( 5)Cl 7 s( 0.09%)p 4.50( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0298 0.0012 0.0000 0.0000 0.0015 0.0000 0.0221 0.0592 0.0000 0.0040 -0.0002 0.0006 0.0004 0.9789 0.1212 0.1487 152. (0.00015) RY*( 6)Cl 7 s( 14.36%)p 2.97( 42.65%)d 2.99( 43.00%) 0.0000 0.0000 -0.0083 0.3755 -0.0504 0.0000 0.0000 0.0001 0.0000 -0.0021 -0.1610 0.0000 0.0208 0.6326 -0.0001 -0.0002 -0.1001 0.6346 0.1312 153. (0.00015) RY*( 7)Cl 7 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 0.0194 0.8781 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 -0.0708 0.4728 -0.0014 0.0000 -0.0005 154. (0.00006) RY*( 8)Cl 7 s( 0.41%)p99.99( 96.87%)d 6.63( 2.72%) 155. (0.00002) RY*( 9)Cl 7 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.77%) 156. (0.00000) RY*(10)Cl 7 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 157. (0.00039) RY*( 1)Cl 8 s( 0.08%)p99.99( 8.72%)d99.99( 91.21%) 0.0000 0.0000 -0.0003 0.0101 0.0256 0.0000 0.0000 0.0006 0.0000 0.0024 -0.0798 0.0000 0.0228 0.2833 0.0002 0.0000 -0.0775 0.4452 -0.8413 158. (0.00033) RY*( 2)Cl 8 s( 81.09%)p 0.21( 17.03%)d 0.02( 1.88%) 0.0000 0.0000 0.0007 0.8932 0.1140 0.0000 0.0000 0.0006 0.0000 -0.0016 0.1516 0.0000 -0.0096 0.3837 -0.0014 0.0006 0.0320 -0.1172 0.0638 159. (0.00029) RY*( 3)Cl 8 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0013 0.0002 0.0000 0.0068 -0.0327 0.0000 0.0000 0.0006 0.0000 0.0000 0.0005 0.9776 -0.2076 -0.0006 -0.0002 0.0002 160. (0.00025) RY*( 4)Cl 8 s( 0.00%)p 1.00( 22.93%)d 3.36( 77.07%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0380 -0.4773 0.0000 0.0000 0.0001 0.0000 0.0000 0.0004 -0.1979 -0.8553 0.0000 -0.0002 -0.0003 161. (0.00017) RY*( 5)Cl 8 s( 0.09%)p 4.36( 0.40%)d99.99( 99.51%) 0.0000 0.0000 -0.0010 0.0303 0.0013 0.0000 0.0000 0.0015 0.0000 0.0221 0.0592 0.0000 -0.0040 -0.0004 -0.0008 -0.0006 -0.9787 0.1218 0.1493 162. (0.00015) RY*( 6)Cl 8 s( 14.36%)p 2.97( 42.64%)d 2.99( 43.00%) 0.0000 0.0000 -0.0083 0.3755 -0.0504 0.0000 0.0000 -0.0002 0.0000 -0.0021 -0.1609 0.0000 -0.0208 -0.6325 0.0000 -0.0003 0.1011 0.6345 0.1311 163. (0.00015) RY*( 7)Cl 8 s( 0.00%)p 1.00( 77.14%)d 0.30( 22.86%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 -0.0194 -0.8781 0.0000 0.0000 0.0002 0.0000 0.0000 0.0003 0.0712 0.4727 -0.0016 0.0004 -0.0001 164. (0.00006) RY*( 8)Cl 8 s( 0.41%)p99.99( 96.87%)d 6.59( 2.72%) 165. (0.00002) RY*( 9)Cl 8 s( 8.02%)p 3.89( 31.21%)d 7.58( 60.77%) 166. (0.00000) RY*(10)Cl 8 s( 95.95%)p 0.03( 3.30%)d 0.01( 0.75%) 167. (0.07250) BD*( 1)Al 1 -Br 5 ( 79.74%) 0.8930*Al 1 s( 30.20%)p 2.24( 67.58%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 -0.0001 -0.4833 -0.0310 0.0000 -0.6624 -0.0493 0.0000 0.0001 0.0000 0.1185 0.0000 0.0000 -0.0656 -0.0624 ( 20.26%) -0.4501*Br 5 s( 24.30%)p 3.11( 75.51%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4929 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 0.4764 0.0091 0.0000 0.0000 0.7264 0.0182 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 168. (0.08030) BD*( 1)Al 1 -Cl 6 ( 82.76%) 0.9097*Al 1 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 0.3827 0.0249 0.0000 -0.7269 -0.0473 0.0000 0.0000 0.0000 0.1022 0.0000 0.0000 0.1047 0.0723 ( 17.24%) -0.4153*Cl 6 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 -0.3525 0.0077 0.0000 0.7650 -0.0237 0.0000 0.0001 0.0000 0.0283 0.0000 0.0000 0.0236 0.0209 169. (0.13504) BD*( 1)Al 1 -Cl 7 ( 88.01%) 0.9381*Al 1 s( 20.05%)p 3.83( 76.74%)d 0.16( 3.21%) 0.0000 0.0010 -0.4476 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0353 0.0026 -0.0002 -0.6894 -0.0483 0.0082 -0.1494 0.0095 -0.0874 -0.0446 ( 11.99%) -0.3463*Cl 7 s( 22.39%)p 3.46( 77.47%)d 0.01( 0.14%) 0.0000 0.0002 -0.4731 -0.0075 0.0008 0.0000 0.7065 0.0009 0.0000 -0.0292 0.0004 0.0000 0.5241 -0.0048 0.0016 -0.0305 0.0022 -0.0100 -0.0177 170. (0.13494) BD*( 1)Al 1 -Cl 8 ( 88.00%) 0.9381*Al 1 s( 20.07%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 0.0010 -0.4478 -0.0135 0.0009 0.0003 -0.5368 -0.0175 0.0000 0.0354 0.0026 0.0002 0.6894 0.0483 0.0082 0.1494 -0.0095 -0.0874 -0.0447 ( 12.00%) -0.3464*Cl 8 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.7064 0.0009 0.0000 -0.0294 0.0004 0.0000 -0.5241 0.0048 0.0016 0.0305 -0.0022 -0.0101 -0.0177 171. (0.08031) BD*( 1)Al 2 -Cl 3 ( 82.76%) 0.9097*Al 2 s( 29.56%)p 2.29( 67.77%)d 0.09( 2.66%) 0.0000 0.0001 -0.5436 0.0099 0.0014 0.0000 -0.3826 -0.0249 0.0000 -0.7270 -0.0473 0.0000 0.0002 0.0000 -0.1021 0.0000 0.0001 0.1048 0.0723 ( 17.24%) -0.4152*Cl 3 s( 28.81%)p 2.46( 71.01%)d 0.01( 0.18%) 0.0000 0.0000 -0.5368 0.0003 0.0025 0.0000 0.3523 -0.0077 0.0000 0.7651 -0.0237 0.0000 -0.0002 0.0000 -0.0283 0.0000 0.0000 0.0236 0.0209 172. (0.07249) BD*( 1)Al 2 -Br 4 ( 79.74%) 0.8930*Al 2 s( 30.20%)p 2.24( 67.57%)d 0.07( 2.22%) 0.0000 -0.0001 0.5495 -0.0043 0.0022 0.0001 0.4834 0.0310 0.0000 -0.6623 -0.0493 0.0000 0.0000 0.0000 -0.1185 0.0000 0.0000 -0.0655 -0.0625 ( 20.26%) -0.4501*Br 4 s( 24.31%)p 3.11( 75.50%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4930 -0.0098 0.0004 -0.0002 0.0000 0.0000 0.0000 -0.4766 -0.0091 0.0000 0.0000 0.7262 0.0182 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0000 -0.0210 173. (0.13495) BD*( 1)Al 2 -Cl 7 ( 88.00%) 0.9381*Al 2 s( 20.07%)p 3.82( 76.72%)d 0.16( 3.21%) 0.0000 -0.0010 0.4478 0.0135 -0.0009 0.0003 -0.5367 -0.0175 0.0000 -0.0353 -0.0026 0.0002 0.6894 0.0483 0.0082 -0.1494 -0.0095 0.0874 0.0447 ( 12.00%) -0.3464*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.14%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.7064 0.0009 0.0000 0.0291 -0.0004 0.0000 -0.5241 0.0048 0.0016 -0.0305 -0.0021 0.0101 0.0177 174. (0.13505) BD*( 1)Al 2 -Cl 8 ( 88.01%) 0.9381*Al 2 s( 20.05%)p 3.83( 76.74%)d 0.16( 3.21%) 0.0000 -0.0010 0.4476 0.0136 -0.0009 0.0003 -0.5368 -0.0175 0.0000 -0.0355 -0.0026 -0.0002 -0.6894 -0.0483 0.0082 0.1494 0.0095 0.0874 0.0446 ( 11.99%) -0.3463*Cl 8 s( 22.39%)p 3.46( 77.47%)d 0.01( 0.14%) 0.0000 -0.0002 0.4731 0.0075 -0.0008 0.0000 0.7065 0.0009 0.0000 0.0293 -0.0004 0.0000 0.5241 -0.0048 0.0016 0.0305 0.0022 0.0100 0.0177 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 -Br 5 90.0 237.0 90.0 234.1 2.9 -- -- -- 2. BD ( 1)Al 1 -Cl 6 90.0 114.5 90.0 117.8 3.3 -- -- -- 3. BD ( 1)Al 1 -Cl 7 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 4. BD ( 1)Al 1 -Cl 8 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 5. BD ( 1)Al 2 -Cl 3 90.0 65.5 90.0 62.2 3.3 -- -- -- 6. BD ( 1)Al 2 -Br 4 90.0 303.0 90.0 305.9 2.9 -- -- -- 7. BD ( 1)Al 2 -Cl 7 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 8. BD ( 1)Al 2 -Cl 8 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 67. LP ( 1)Cl 3 -- -- 90.0 65.9 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.1 335.5 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.1 345.5 -- -- -- -- 71. LP ( 2)Br 4 -- -- 90.1 32.9 -- -- -- -- 72. LP ( 3)Br 4 -- -- 0.1 26.6 -- -- -- -- 74. LP ( 2)Br 5 -- -- 89.9 147.1 -- -- -- -- 75. LP ( 3)Br 5 -- -- 0.1 331.8 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 90.0 114.1 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 204.5 -- -- -- -- 78. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 1)Cl 7 -- -- 1.8 269.8 -- -- -- -- 80. LP ( 2)Cl 7 -- -- 92.6 270.0 -- -- -- -- 81. LP ( 1)Cl 8 -- -- 178.2 270.2 -- -- -- -- 82. LP ( 2)Cl 8 -- -- 87.4 270.0 -- -- -- -- 169. BD*( 1)Al 1 -Cl 7 44.7 356.9 37.0 356.1 7.7 126.3 177.7 9.1 170. BD*( 1)Al 1 -Cl 8 135.3 356.9 143.0 356.1 7.7 53.7 177.7 9.1 173. BD*( 1)Al 2 -Cl 7 44.7 183.1 37.0 183.9 7.7 126.3 2.3 9.1 174. BD*( 1)Al 2 -Cl 8 135.3 183.1 143.0 183.9 7.7 53.7 2.3 9.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 5 / 85. RY*( 3)Al 1 1.39 1.06 0.034 1. BD ( 1)Al 1 -Br 5 /168. BD*( 1)Al 1 -Cl 6 0.80 0.80 0.023 1. BD ( 1)Al 1 -Br 5 /169. BD*( 1)Al 1 -Cl 7 1.84 0.71 0.033 1. BD ( 1)Al 1 -Br 5 /170. BD*( 1)Al 1 -Cl 8 1.84 0.71 0.033 2. BD ( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 0.54 1.12 0.022 2. BD ( 1)Al 1 -Cl 6 / 85. RY*( 3)Al 1 0.58 1.10 0.023 2. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 5 0.73 0.80 0.022 2. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 7 1.91 0.75 0.035 2. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 1.90 0.75 0.035 3. BD ( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 0.52 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 5 1.02 0.75 0.025 3. BD ( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 1.21 0.78 0.028 3. BD ( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.82 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /172. BD*( 1)Al 2 -Br 4 0.82 0.75 0.022 3. BD ( 1)Al 1 -Cl 7 /173. BD*( 1)Al 2 -Cl 7 0.92 0.70 0.023 3. BD ( 1)Al 1 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 2.28 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 0.52 1.06 0.021 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 5 1.02 0.75 0.025 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Cl 6 1.21 0.78 0.028 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.82 0.70 0.041 4. BD ( 1)Al 1 -Cl 8 /172. BD*( 1)Al 2 -Br 4 0.82 0.75 0.022 4. BD ( 1)Al 1 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 2.28 0.70 0.037 4. BD ( 1)Al 1 -Cl 8 /174. BD*( 1)Al 2 -Cl 8 0.92 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 0.54 1.12 0.022 5. BD ( 1)Al 2 -Cl 3 / 95. RY*( 3)Al 2 0.58 1.10 0.023 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Br 4 0.73 0.81 0.022 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 7 1.90 0.75 0.035 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 1.90 0.75 0.035 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 1.39 1.06 0.034 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Cl 3 0.80 0.80 0.023 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 7 1.83 0.72 0.033 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 8 1.84 0.71 0.033 7. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.52 1.06 0.021 7. BD ( 1)Al 2 -Cl 7 /167. BD*( 1)Al 1 -Br 5 0.81 0.75 0.022 7. BD ( 1)Al 2 -Cl 7 /169. BD*( 1)Al 1 -Cl 7 0.92 0.70 0.023 7. BD ( 1)Al 2 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.28 0.70 0.037 7. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Cl 3 1.21 0.78 0.028 7. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.02 0.75 0.025 7. BD ( 1)Al 2 -Cl 7 /174. BD*( 1)Al 2 -Cl 8 2.82 0.70 0.041 8. BD ( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 0.52 1.06 0.021 8. BD ( 1)Al 2 -Cl 8 /167. BD*( 1)Al 1 -Br 5 0.82 0.75 0.022 8. BD ( 1)Al 2 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.28 0.70 0.037 8. BD ( 1)Al 2 -Cl 8 /170. BD*( 1)Al 1 -Cl 8 0.92 0.70 0.023 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 1.21 0.78 0.028 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 1.02 0.75 0.025 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Cl 7 2.82 0.70 0.041 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Cl 7 0.93 4.97 0.063 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Cl 8 0.93 4.97 0.063 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 7 0.93 4.97 0.063 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Cl 8 0.93 4.97 0.063 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 1.09 10.60 0.097 20. CR ( 2)Cl 3 / 95. RY*( 3)Al 2 1.25 10.58 0.103 25. CR ( 2)Br 4 / 95. RY*( 3)Al 2 2.87 68.44 0.397 25. CR ( 2)Br 4 / 97. RY*( 5)Al 2 0.98 68.32 0.231 26. CR ( 3)Br 4 / 95. RY*( 3)Al 2 0.87 8.71 0.078 26. CR ( 3)Br 4 /171. BD*( 1)Al 2 -Cl 3 0.53 8.45 0.061 39. CR ( 2)Br 5 / 85. RY*( 3)Al 1 2.87 68.44 0.397 39. CR ( 2)Br 5 / 87. RY*( 5)Al 1 0.98 68.32 0.231 40. CR ( 3)Br 5 / 85. RY*( 3)Al 1 0.86 8.71 0.078 40. CR ( 3)Br 5 /168. BD*( 1)Al 1 -Cl 6 0.53 8.45 0.061 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 1.09 10.60 0.097 53. CR ( 2)Cl 6 / 85. RY*( 3)Al 1 1.26 10.58 0.103 58. CR ( 2)Cl 7 / 84. RY*( 2)Al 1 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 0.73 10.68 0.079 63. CR ( 2)Cl 8 / 84. RY*( 2)Al 1 0.73 10.68 0.080 63. CR ( 2)Cl 8 / 94. RY*( 2)Al 2 0.74 10.68 0.080 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 1.29 1.29 0.037 67. LP ( 1)Cl 3 / 95. RY*( 3)Al 2 1.41 1.26 0.038 67. LP ( 1)Cl 3 / 97. RY*( 5)Al 2 0.56 1.14 0.023 67. LP ( 1)Cl 3 / 98. RY*( 6)Al 2 0.59 1.20 0.024 67. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Br 4 1.15 0.97 0.030 68. LP ( 2)Cl 3 / 93. RY*( 1)Al 2 1.53 0.74 0.030 68. LP ( 2)Cl 3 / 95. RY*( 3)Al 2 1.21 0.72 0.027 68. LP ( 2)Cl 3 / 97. RY*( 5)Al 2 0.55 0.59 0.016 68. LP ( 2)Cl 3 /172. BD*( 1)Al 2 -Br 4 6.44 0.42 0.047 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Cl 7 2.98 0.37 0.030 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Cl 8 2.95 0.37 0.030 69. LP ( 3)Cl 3 / 94. RY*( 2)Al 2 0.97 0.73 0.024 69. LP ( 3)Cl 3 / 96. RY*( 4)Al 2 2.11 0.75 0.036 69. LP ( 3)Cl 3 /173. BD*( 1)Al 2 -Cl 7 6.15 0.37 0.043 69. LP ( 3)Cl 3 /174. BD*( 1)Al 2 -Cl 8 6.18 0.37 0.043 70. LP ( 1)Br 4 / 95. RY*( 3)Al 2 3.11 1.34 0.058 70. LP ( 1)Br 4 / 97. RY*( 5)Al 2 1.78 1.22 0.042 70. LP ( 1)Br 4 /171. BD*( 1)Al 2 -Cl 3 1.46 1.08 0.036 71. LP ( 2)Br 4 / 93. RY*( 1)Al 2 2.54 0.72 0.039 71. LP ( 2)Br 4 / 98. RY*( 6)Al 2 0.56 0.63 0.017 71. LP ( 2)Br 4 /171. BD*( 1)Al 2 -Cl 3 6.58 0.43 0.047 71. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 7 3.05 0.35 0.030 71. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 8 3.04 0.35 0.030 72. LP ( 3)Br 4 / 94. RY*( 2)Al 2 1.49 0.71 0.029 72. LP ( 3)Br 4 / 96. RY*( 4)Al 2 1.47 0.73 0.030 72. LP ( 3)Br 4 /173. BD*( 1)Al 2 -Cl 7 6.57 0.35 0.043 72. LP ( 3)Br 4 /174. BD*( 1)Al 2 -Cl 8 6.58 0.35 0.043 73. LP ( 1)Br 5 / 85. RY*( 3)Al 1 3.11 1.34 0.058 73. LP ( 1)Br 5 / 87. RY*( 5)Al 1 1.78 1.22 0.042 73. LP ( 1)Br 5 /168. BD*( 1)Al 1 -Cl 6 1.46 1.08 0.036 74. LP ( 2)Br 5 / 83. RY*( 1)Al 1 2.54 0.72 0.039 74. LP ( 2)Br 5 / 88. RY*( 6)Al 1 0.56 0.63 0.017 74. LP ( 2)Br 5 /168. BD*( 1)Al 1 -Cl 6 6.57 0.43 0.047 74. LP ( 2)Br 5 /169. BD*( 1)Al 1 -Cl 7 3.03 0.35 0.029 74. LP ( 2)Br 5 /170. BD*( 1)Al 1 -Cl 8 3.06 0.35 0.030 75. LP ( 3)Br 5 / 84. RY*( 2)Al 1 1.49 0.71 0.029 75. LP ( 3)Br 5 / 86. RY*( 4)Al 1 1.47 0.73 0.030 75. LP ( 3)Br 5 /169. BD*( 1)Al 1 -Cl 7 6.59 0.35 0.043 75. LP ( 3)Br 5 /170. BD*( 1)Al 1 -Cl 8 6.56 0.35 0.043 76. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 1.29 1.29 0.037 76. LP ( 1)Cl 6 / 85. RY*( 3)Al 1 1.41 1.26 0.038 76. LP ( 1)Cl 6 / 87. RY*( 5)Al 1 0.56 1.14 0.023 76. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.59 1.20 0.024 76. LP ( 1)Cl 6 /167. BD*( 1)Al 1 -Br 5 1.15 0.97 0.030 77. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 1.53 0.74 0.030 77. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 1.21 0.72 0.027 77. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.55 0.59 0.016 77. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 5 6.44 0.42 0.047 77. LP ( 2)Cl 6 /169. BD*( 1)Al 1 -Cl 7 2.96 0.37 0.030 77. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Cl 8 2.97 0.37 0.030 78. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 0.97 0.73 0.024 78. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 2.11 0.75 0.036 78. LP ( 3)Cl 6 /169. BD*( 1)Al 1 -Cl 7 6.18 0.37 0.043 78. LP ( 3)Cl 6 /170. BD*( 1)Al 1 -Cl 8 6.16 0.37 0.043 79. LP ( 1)Cl 7 / 83. RY*( 1)Al 1 0.51 1.21 0.022 79. LP ( 1)Cl 7 / 84. RY*( 2)Al 1 1.00 1.20 0.031 79. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.52 1.21 0.022 79. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.00 1.20 0.031 80. LP ( 2)Cl 7 /167. BD*( 1)Al 1 -Br 5 2.42 0.48 0.031 80. LP ( 2)Cl 7 /168. BD*( 1)Al 1 -Cl 6 2.98 0.51 0.035 80. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Cl 3 2.99 0.51 0.035 80. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.43 0.48 0.031 81. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 0.52 1.21 0.022 81. LP ( 1)Cl 8 / 84. RY*( 2)Al 1 1.00 1.20 0.031 81. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 0.51 1.21 0.022 81. LP ( 1)Cl 8 / 94. RY*( 2)Al 2 1.00 1.20 0.031 82. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Br 5 2.43 0.48 0.031 82. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Cl 6 2.99 0.51 0.035 82. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Cl 3 2.98 0.51 0.035 82. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 4 2.42 0.48 0.031 169. BD*( 1)Al 1 -Cl 7 / 83. RY*( 1)Al 1 1.28 0.37 0.068 169. BD*( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 3.21 0.36 0.108 169. BD*( 1)Al 1 -Cl 7 /153. RY*( 7)Cl 7 0.93 0.55 0.077 169. BD*( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 5 2.95 0.05 0.035 169. BD*( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 1.98 0.08 0.034 170. BD*( 1)Al 1 -Cl 8 / 83. RY*( 1)Al 1 1.29 0.37 0.069 170. BD*( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 3.20 0.36 0.108 170. BD*( 1)Al 1 -Cl 8 /163. RY*( 7)Cl 8 0.93 0.55 0.077 170. BD*( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 5 2.96 0.05 0.035 170. BD*( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Cl 6 1.99 0.08 0.034 173. BD*( 1)Al 2 -Cl 7 / 93. RY*( 1)Al 2 1.29 0.37 0.069 173. BD*( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 3.20 0.36 0.108 173. BD*( 1)Al 2 -Cl 7 /153. RY*( 7)Cl 7 0.93 0.55 0.078 173. BD*( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Cl 3 1.98 0.08 0.034 173. BD*( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 2.96 0.05 0.035 174. BD*( 1)Al 2 -Cl 8 / 93. RY*( 1)Al 2 1.28 0.37 0.068 174. BD*( 1)Al 2 -Cl 8 / 94. RY*( 2)Al 2 3.21 0.36 0.108 174. BD*( 1)Al 2 -Cl 8 /163. RY*( 7)Cl 8 0.93 0.55 0.077 174. BD*( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 1.98 0.08 0.034 174. BD*( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 4 2.95 0.05 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 5 1.97155 -0.68073 170(g),169(g),85(g),168(g) 2. BD ( 1)Al 1 -Cl 6 1.97652 -0.71661 169(g),170(g),167(g),85(g) 83(g) 3. BD ( 1)Al 1 -Cl 7 1.96829 -0.66244 170(g),174(v),168(g),167(g) 173(g),172(v),84(g) 4. BD ( 1)Al 1 -Cl 8 1.96831 -0.66267 169(g),173(v),168(g),167(g) 174(g),172(v),84(g) 5. BD ( 1)Al 2 -Cl 3 1.97652 -0.71663 174(g),173(g),172(g),95(g) 93(g) 6. BD ( 1)Al 2 -Br 4 1.97156 -0.68083 174(g),173(g),95(g),171(g) 7. BD ( 1)Al 2 -Cl 7 1.96831 -0.66266 174(g),170(v),171(g),172(g) 169(g),167(v),94(g) 8. BD ( 1)Al 2 -Cl 8 1.96829 -0.66244 173(g),169(v),171(g),172(g) 170(g),167(v),94(g) 9. CR ( 1)Al 1 2.00000 -55.45024 10. CR ( 2)Al 1 1.99945 -4.93104 174(v),173(v) 11. CR ( 3)Al 1 1.99992 -2.79792 12. CR ( 4)Al 1 1.99996 -2.79498 13. CR ( 5)Al 1 1.99991 -2.79958 14. CR ( 1)Al 2 2.00000 -55.45021 15. CR ( 2)Al 2 1.99945 -4.93105 169(v),170(v) 16. CR ( 3)Al 2 1.99992 -2.79792 17. CR ( 4)Al 2 1.99996 -2.79498 18. CR ( 5)Al 2 1.99991 -2.79957 19. CR ( 1)Cl 3 2.00000 -100.47663 20. CR ( 2)Cl 3 1.99978 -10.19556 95(v),93(v) 21. CR ( 3)Cl 3 1.99998 -7.22076 22. CR ( 4)Cl 3 1.99995 -7.22358 23. CR ( 5)Cl 3 1.99999 -7.22020 24. CR ( 1)Br 4 2.00000 -476.56996 25. CR ( 2)Br 4 1.99992 -68.06004 95(v),97(v) 26. CR ( 3)Br 4 1.99979 -8.33392 95(v),171(v) 27. CR ( 4)Br 4 1.99999 -55.10220 28. CR ( 5)Br 4 1.99995 -7.84335 29. CR ( 6)Br 4 1.99999 -55.10292 30. CR ( 7)Br 4 1.99992 -7.84558 31. CR ( 8)Br 4 2.00000 -55.10163 32. CR ( 9)Br 4 1.99998 -7.84191 33. CR ( 10)Br 4 1.99996 -2.66408 34. CR ( 11)Br 4 1.99999 -2.66036 35. CR ( 12)Br 4 1.99998 -2.66250 36. CR ( 13)Br 4 1.99998 -2.66398 37. CR ( 14)Br 4 1.99998 -2.66065 38. CR ( 1)Br 5 2.00000 -476.56996 39. CR ( 2)Br 5 1.99992 -68.06026 85(v),87(v) 40. CR ( 3)Br 5 1.99979 -8.33368 85(v),168(v) 41. CR ( 4)Br 5 1.99999 -55.10195 42. CR ( 5)Br 5 1.99995 -7.84356 43. CR ( 6)Br 5 1.99999 -55.10268 44. CR ( 7)Br 5 1.99992 -7.84579 45. CR ( 8)Br 5 2.00000 -55.10139 46. CR ( 9)Br 5 1.99998 -7.84211 47. CR ( 10)Br 5 1.99996 -2.66406 48. CR ( 11)Br 5 1.99999 -2.66034 49. CR ( 12)Br 5 1.99998 -2.66247 50. CR ( 13)Br 5 1.99998 -2.66396 51. CR ( 14)Br 5 1.99998 -2.66062 52. CR ( 1)Cl 6 2.00000 -100.47665 53. CR ( 2)Cl 6 1.99978 -10.19556 85(v),83(v) 54. CR ( 3)Cl 6 1.99998 -7.22077 55. CR ( 4)Cl 6 1.99995 -7.22359 56. CR ( 5)Cl 6 1.99999 -7.22021 57. CR ( 1)Cl 7 2.00000 -100.50939 58. CR ( 2)Cl 7 1.99979 -10.28503 84(v),94(v) 59. CR ( 3)Cl 7 1.99994 -7.27824 60. CR ( 4)Cl 7 1.99999 -7.27445 61. CR ( 5)Cl 7 1.99997 -7.27772 62. CR ( 1)Cl 8 2.00000 -100.50939 63. CR ( 2)Cl 8 1.99979 -10.28502 94(v),84(v) 64. CR ( 3)Cl 8 1.99994 -7.27824 65. CR ( 4)Cl 8 1.99999 -7.27446 66. CR ( 5)Cl 8 1.99997 -7.27772 67. LP ( 1)Cl 3 1.98408 -0.88276 95(v),93(v),172(v),98(v) 97(v) 68. LP ( 2)Cl 3 1.93265 -0.33632 172(v),173(v),174(v),93(v) 95(v),97(v) 69. LP ( 3)Cl 3 1.92662 -0.33773 174(v),173(v),96(v),94(v) 70. LP ( 1)Br 4 1.98213 -0.96237 95(v),97(v),171(v) 71. LP ( 2)Br 4 1.92328 -0.31511 171(v),173(v),174(v),93(v) 98(v) 72. LP ( 3)Br 4 1.91483 -0.31642 174(v),173(v),94(v),96(v) 73. LP ( 1)Br 5 1.98214 -0.96237 85(v),87(v),168(v) 74. LP ( 2)Br 5 1.92330 -0.31509 168(v),170(v),169(v),83(v) 88(v) 75. LP ( 3)Br 5 1.91485 -0.31640 169(v),170(v),84(v),86(v) 76. LP ( 1)Cl 6 1.98408 -0.88278 85(v),83(v),167(v),88(v) 87(v) 77. LP ( 2)Cl 6 1.93264 -0.33632 167(v),170(v),169(v),83(v) 85(v),87(v) 78. LP ( 3)Cl 6 1.92662 -0.33774 169(v),170(v),86(v),84(v) 79. LP ( 1)Cl 7 1.98250 -0.80557 84(v),94(v),93(v),83(v) 80. LP ( 2)Cl 7 1.95397 -0.39112 171(v),168(v),172(v),167(v) 81. LP ( 1)Cl 8 1.98250 -0.80557 94(v),84(v),83(v),93(v) 82. LP ( 2)Cl 8 1.95397 -0.39112 168(v),171(v),167(v),172(v) 83. RY*( 1)Al 1 0.02715 0.40499 84. RY*( 2)Al 1 0.02376 0.39468 85. RY*( 3)Al 1 0.01894 0.38053 86. RY*( 4)Al 1 0.00910 0.41701 87. RY*( 5)Al 1 0.00455 0.25590 88. RY*( 6)Al 1 0.00306 0.31977 89. RY*( 7)Al 1 0.00197 0.21708 90. RY*( 8)Al 1 0.00179 0.33288 91. RY*( 9)Al 1 0.00061 0.20502 92. RY*( 10)Al 1 0.00001 1.96761 93. RY*( 1)Al 2 0.02716 0.40502 94. RY*( 2)Al 2 0.02376 0.39470 95. RY*( 3)Al 2 0.01894 0.38054 96. RY*( 4)Al 2 0.00910 0.41701 97. RY*( 5)Al 2 0.00455 0.25589 98. RY*( 6)Al 2 0.00306 0.31973 99. RY*( 7)Al 2 0.00197 0.21705 100. RY*( 8)Al 2 0.00179 0.33289 101. RY*( 9)Al 2 0.00061 0.20505 102. RY*( 10)Al 2 0.00001 1.96758 103. RY*( 1)Cl 3 0.00025 0.79787 104. RY*( 2)Cl 3 0.00013 0.60766 105. RY*( 3)Cl 3 0.00014 0.80610 106. RY*( 4)Cl 3 0.00011 0.72824 107. RY*( 5)Cl 3 0.00007 0.80424 108. RY*( 6)Cl 3 0.00004 0.74867 109. RY*( 7)Cl 3 0.00002 0.85915 110. RY*( 8)Cl 3 0.00000 4.12368 111. RY*( 9)Cl 3 0.00001 0.85394 112. RY*( 10)Cl 3 0.00000 0.85272 113. RY*( 1)Br 4 0.00028 0.73202 114. RY*( 2)Br 4 0.00021 0.88387 115. RY*( 3)Br 4 0.00013 0.55031 116. RY*( 4)Br 4 0.00009 0.54614 117. RY*( 5)Br 4 0.00005 0.53410 118. RY*( 6)Br 4 0.00005 4.07810 119. RY*( 7)Br 4 0.00003 4.30275 120. RY*( 8)Br 4 0.00002 0.47050 121. RY*( 9)Br 4 0.00000 42.55727 122. RY*( 10)Br 4 0.00000 21.87195 123. RY*( 11)Br 4 0.00001 11.30639 124. RY*( 12)Br 4 0.00001 3.86461 125. RY*( 1)Br 5 0.00028 0.73249 126. RY*( 2)Br 5 0.00021 0.88337 127. RY*( 3)Br 5 0.00013 0.55035 128. RY*( 4)Br 5 0.00009 0.54608 129. RY*( 5)Br 5 0.00005 0.53412 130. RY*( 6)Br 5 0.00005 4.08579 131. RY*( 7)Br 5 0.00003 4.29506 132. RY*( 8)Br 5 0.00002 0.47054 133. RY*( 9)Br 5 0.00000 42.53434 134. RY*( 10)Br 5 0.00000 21.87939 135. RY*( 11)Br 5 0.00001 11.31505 136. RY*( 12)Br 5 0.00001 3.87100 137. RY*( 1)Cl 6 0.00025 0.79784 138. RY*( 2)Cl 6 0.00013 0.60755 139. RY*( 3)Cl 6 0.00014 0.80625 140. RY*( 4)Cl 6 0.00011 0.72819 141. RY*( 5)Cl 6 0.00007 0.80435 142. RY*( 6)Cl 6 0.00004 0.74860 143. RY*( 7)Cl 6 0.00002 0.85900 144. RY*( 8)Cl 6 0.00000 4.12374 145. RY*( 9)Cl 6 0.00001 0.85394 146. RY*( 10)Cl 6 0.00000 0.85271 147. RY*( 1)Cl 7 0.00039 0.75979 148. RY*( 2)Cl 7 0.00033 0.75576 149. RY*( 3)Cl 7 0.00029 0.82752 150. RY*( 4)Cl 7 0.00025 1.05504 151. RY*( 5)Cl 7 0.00017 0.81044 152. RY*( 6)Cl 7 0.00015 0.63486 153. RY*( 7)Cl 7 0.00015 0.58320 154. RY*( 8)Cl 7 0.00006 0.55740 155. RY*( 9)Cl 7 0.00002 0.87361 156. RY*( 10)Cl 7 0.00000 4.14341 157. RY*( 1)Cl 8 0.00039 0.75984 158. RY*( 2)Cl 8 0.00033 0.75572 159. RY*( 3)Cl 8 0.00029 0.82753 160. RY*( 4)Cl 8 0.00025 1.05502 161. RY*( 5)Cl 8 0.00017 0.81043 162. RY*( 6)Cl 8 0.00015 0.63485 163. RY*( 7)Cl 8 0.00015 0.58320 164. RY*( 8)Cl 8 0.00006 0.55743 165. RY*( 9)Cl 8 0.00002 0.87358 166. RY*( 10)Cl 8 0.00000 4.14342 167. BD*( 1)Al 1 -Br 5 0.07250 0.08834 168. BD*( 1)Al 1 -Cl 6 0.08030 0.11456 169. BD*( 1)Al 1 -Cl 7 0.13504 0.03408 174(v),173(g),170(g),84(g) 167(g),168(g),83(g),153(g) 170. BD*( 1)Al 1 -Cl 8 0.13494 0.03425 173(v),174(g),169(g),84(g) 167(g),168(g),83(g),163(g) 171. BD*( 1)Al 2 -Cl 3 0.08031 0.11458 172. BD*( 1)Al 2 -Br 4 0.07249 0.08838 173. BD*( 1)Al 2 -Cl 7 0.13495 0.03425 170(v),169(g),174(g),94(g) 172(g),171(g),93(g),153(g) 174. BD*( 1)Al 2 -Cl 8 0.13505 0.03409 169(v),170(g),173(g),94(g) 172(g),171(g),93(g),163(g) ------------------------------- Total Lewis 162.96567 ( 99.3693%) Valence non-Lewis 0.84559 ( 0.5156%) Rydberg non-Lewis 0.18874 ( 0.1151%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8532 -4.1671 -3.3507 0.0089 0.0097 0.0129 Low frequencies --- 16.3735 53.7254 79.8012 Diagonal vibrational polarizability: 91.5375534 56.4901246 34.4405127 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 A A A Frequencies -- 16.3734 53.7245 79.8012 Red. masses -- 50.1953 42.3432 43.1035 Frc consts -- 0.0079 0.0720 0.1617 IR Inten -- 0.2505 0.0000 0.0053 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 -0.09 0.00 0.00 0.00 -0.12 -0.14 -0.04 0.00 2 13 -0.01 -0.09 0.00 0.00 0.00 0.12 0.14 -0.04 0.00 3 17 -0.39 0.09 0.00 0.00 0.00 0.62 0.56 -0.22 0.00 4 35 0.38 0.17 0.00 0.00 0.00 -0.29 0.31 0.06 0.00 5 35 -0.38 0.17 0.00 0.00 0.00 0.29 -0.31 0.06 0.00 6 17 0.39 0.09 0.00 0.00 0.00 -0.62 -0.56 -0.22 0.00 7 17 0.00 -0.39 -0.01 -0.11 0.00 0.00 0.00 0.12 -0.08 8 17 0.00 -0.39 0.01 0.11 0.00 0.00 0.00 0.12 0.08 4 5 6 A A A Frequencies -- 100.0545 108.5420 124.4737 Red. masses -- 41.4334 38.3755 38.2353 Frc consts -- 0.2444 0.2664 0.3490 IR Inten -- 0.0117 1.9143 12.2144 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 0.37 0.00 0.00 0.00 -0.25 0.29 -0.05 0.00 2 13 -0.12 -0.37 0.00 0.00 0.00 -0.25 0.29 0.05 0.00 3 17 -0.41 -0.25 0.00 0.00 0.00 0.04 -0.37 0.36 0.00 4 35 0.29 -0.14 0.00 0.00 0.00 0.22 -0.07 -0.22 0.00 5 35 0.29 0.14 0.00 0.00 0.00 0.22 -0.07 0.22 0.00 6 17 -0.41 0.25 0.00 0.00 0.00 0.04 -0.37 -0.36 0.00 7 17 -0.15 0.00 0.00 0.00 -0.51 -0.35 0.31 0.00 0.00 8 17 -0.15 0.00 0.00 0.00 0.51 -0.35 0.31 0.00 0.00 7 8 9 A A A Frequencies -- 128.8915 160.2268 161.2409 Red. masses -- 34.1700 31.3985 40.7531 Frc consts -- 0.3345 0.4749 0.6243 IR Inten -- 5.1530 0.0000 5.4935 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.25 0.00 0.00 0.53 0.07 0.16 0.00 2 13 0.00 0.00 -0.25 0.00 0.00 -0.53 -0.07 0.16 0.00 3 17 0.00 0.00 0.42 0.00 0.00 0.26 0.31 -0.02 0.00 4 35 0.00 0.00 0.05 0.00 0.00 0.10 -0.18 0.20 0.00 5 35 0.00 0.00 0.05 0.00 0.00 -0.10 0.18 0.20 0.00 6 17 0.00 0.00 0.42 0.00 0.00 -0.26 -0.31 -0.02 0.00 7 17 0.00 0.39 -0.33 0.38 0.00 0.00 0.00 -0.55 0.00 8 17 0.00 -0.39 -0.33 -0.38 0.00 0.00 0.00 -0.55 0.00 10 11 12 A A A Frequencies -- 195.6197 264.4384 284.4574 Red. masses -- 35.1916 31.0328 38.2591 Frc consts -- 0.7934 1.2786 1.8240 IR Inten -- 1.1119 0.0000 31.7893 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.18 0.00 0.00 0.00 0.50 0.13 -0.16 0.00 2 13 0.38 0.18 0.00 0.00 0.00 -0.50 0.13 0.16 0.00 3 17 0.09 0.42 0.00 0.00 0.00 -0.04 0.17 0.33 0.00 4 35 0.03 -0.19 0.00 0.00 0.00 -0.02 0.11 -0.18 0.00 5 35 -0.03 -0.19 0.00 0.00 0.00 0.02 0.11 0.18 0.00 6 17 -0.09 0.42 0.00 0.00 0.00 0.04 0.17 -0.33 0.00 7 17 0.00 -0.14 -0.29 -0.50 0.00 0.00 -0.52 0.00 0.00 8 17 0.00 -0.14 0.29 0.50 0.00 0.00 -0.52 0.00 0.00 13 14 15 A A A Frequencies -- 311.4279 412.2870 430.1457 Red. masses -- 36.5093 29.3441 30.4903 Frc consts -- 2.0863 2.9388 3.3239 IR Inten -- 1.1651 137.2244 406.9421 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.11 0.00 0.01 0.00 0.59 0.62 0.14 -0.01 2 13 -0.01 0.11 0.00 0.01 0.00 0.59 0.62 -0.14 -0.01 3 17 0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 -0.17 0.00 4 35 0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 0.12 0.00 5 35 -0.08 -0.12 0.00 0.00 0.00 -0.02 -0.08 -0.12 0.00 6 17 -0.14 0.23 0.00 0.00 0.00 -0.04 -0.10 0.17 0.00 7 17 0.00 -0.05 0.63 0.00 0.02 -0.38 -0.19 0.00 0.00 8 17 0.00 -0.05 -0.63 0.00 -0.02 -0.38 -0.19 0.00 0.00 16 17 18 A A A Frequencies -- 472.1817 575.6588 586.6934 Red. masses -- 29.7892 29.4666 29.3503 Frc consts -- 3.9132 5.7532 5.9523 IR Inten -- 10.9015 6.4725 296.9240 Atom AN X Y Z X Y Z X Y Z 1 13 0.63 0.16 0.00 -0.06 0.62 0.00 -0.08 0.61 0.00 2 13 -0.63 0.16 0.00 -0.06 -0.61 0.00 0.08 0.61 0.00 3 17 0.09 0.14 0.00 0.13 0.31 0.00 -0.13 -0.31 0.00 4 35 0.08 -0.11 0.00 -0.04 0.07 0.00 0.04 -0.07 0.00 5 35 -0.08 -0.11 0.00 -0.04 -0.07 0.00 -0.04 -0.06 0.00 6 17 -0.09 0.13 0.00 0.14 -0.31 0.00 0.13 -0.30 0.00 7 17 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 -0.02 0.02 8 17 0.00 0.00 0.17 0.00 0.00 0.00 0.00 -0.02 -0.02 ------------------- - 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 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3262.940247209.011739138.58181 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02654 0.01201 0.00948 Rotational constants (GHZ): 0.55310 0.25035 0.19749 Zero-point vibrational energy 26714.0 (Joules/Mol) 6.38481 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.56 77.30 114.82 143.96 156.17 (Kelvin) 179.09 185.45 230.53 231.99 281.45 380.47 409.27 448.07 593.19 618.88 679.36 828.24 844.12 Zero-point correction= 0.010175 (Hartree/Particle) Thermal correction to Energy= 0.022634 Thermal correction to Enthalpy= 0.023578 Thermal correction to Gibbs Free Energy= -0.033801 Sum of electronic and zero-point Energies= -7469.527454 Sum of electronic and thermal Energies= -7469.514994 Sum of electronic and thermal Enthalpies= -7469.514050 Sum of electronic and thermal Free Energies= -7469.571429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.203 36.655 120.764 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.730 Vibrational 12.426 30.693 43.568 Vibration 1 0.593 1.986 7.032 Vibration 2 0.596 1.976 4.675 Vibration 3 0.600 1.963 3.896 Vibration 4 0.604 1.949 3.453 Vibration 5 0.606 1.942 3.295 Vibration 6 0.610 1.929 3.030 Vibration 7 0.611 1.924 2.963 Vibration 8 0.622 1.891 2.547 Vibration 9 0.622 1.890 2.535 Vibration 10 0.636 1.846 2.174 Vibration 11 0.671 1.738 1.632 Vibration 12 0.683 1.703 1.507 Vibration 13 0.700 1.652 1.355 Vibration 14 0.776 1.444 0.919 Vibration 15 0.791 1.405 0.858 Vibration 16 0.829 1.312 0.731 Vibration 17 0.932 1.084 0.493 Vibration 18 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.352576D+16 15.547253 35.798873 Total V=0 0.168789D+21 20.227345 46.575182 Vib (Bot) 0.259153D+01 0.413557 0.952250 Vib (Bot) 1 0.126529D+02 1.102191 2.537888 Vib (Bot) 2 0.384639D+01 0.585054 1.347136 Vib (Bot) 3 0.258079D+01 0.411752 0.948094 Vib (Bot) 4 0.205114D+01 0.311995 0.718394 Vib (Bot) 5 0.188752D+01 0.275891 0.635262 Vib (Bot) 6 0.164004D+01 0.214855 0.494721 Vib (Bot) 7 0.158212D+01 0.199239 0.458765 Vib (Bot) 8 0.126166D+01 0.100942 0.232427 Vib (Bot) 9 0.125333D+01 0.098066 0.225805 Vib (Bot) 10 0.102099D+01 0.009022 0.020773 Vib (Bot) 11 0.732892D+00 -0.134960 -0.310757 Vib (Bot) 12 0.674290D+00 -0.171153 -0.394094 Vib (Bot) 13 0.606676D+00 -0.217043 -0.499760 Vib (Bot) 14 0.428389D+00 -0.368162 -0.847725 Vib (Bot) 15 0.405023D+00 -0.392520 -0.903811 Vib (Bot) 16 0.356566D+00 -0.447860 -1.031236 Vib (Bot) 17 0.265859D+00 -0.575348 -1.324789 Vib (Bot) 18 0.257987D+00 -0.588402 -1.354845 Vib (V=0) 0.124065D+06 5.093649 11.728560 Vib (V=0) 1 0.131628D+02 1.119348 2.577395 Vib (V=0) 2 0.437876D+01 0.641351 1.476765 Vib (V=0) 3 0.312878D+01 0.495374 1.140642 Vib (V=0) 4 0.261120D+01 0.416840 0.959810 Vib (V=0) 5 0.245262D+01 0.389630 0.897156 Vib (V=0) 6 0.221457D+01 0.345289 0.795056 Vib (V=0) 7 0.215925D+01 0.334302 0.769760 Vib (V=0) 8 0.185712D+01 0.268841 0.619028 Vib (V=0) 9 0.184938D+01 0.267027 0.614853 Vib (V=0) 10 0.163685D+01 0.214008 0.492772 Vib (V=0) 11 0.138720D+01 0.142140 0.327290 Vib (V=0) 12 0.133944D+01 0.126925 0.292255 Vib (V=0) 13 0.128617D+01 0.109297 0.251665 Vib (V=0) 14 0.115842D+01 0.063866 0.147057 Vib (V=0) 15 0.114346D+01 0.058222 0.134061 Vib (V=0) 16 0.111412D+01 0.046931 0.108062 Vib (V=0) 17 0.106629D+01 0.027874 0.064183 Vib (V=0) 18 0.106263D+01 0.026384 0.060751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524842D+07 6.720028 15.473437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000031141 -0.000035964 0.000030911 2 13 0.000004627 0.000001045 -0.000029850 3 17 -0.000000844 0.000015578 -0.000000391 4 35 0.000006614 -0.000019173 0.000001598 5 35 0.000009914 0.000016171 0.000003051 6 17 0.000011714 0.000003381 -0.000002743 7 17 -0.000029755 0.000005113 -0.000015606 8 17 0.000028872 0.000013849 0.000013030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035964 RMS 0.000017871 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 --- 0.00052 0.00510 0.01165 0.01665 0.01863 Eigenvalues --- 0.02167 0.02392 0.03131 0.03987 0.05500 Eigenvalues --- 0.08441 0.12155 0.13939 0.19148 0.24399 Eigenvalues --- 0.28280 0.39040 0.40025 Angle between quadratic step and forces= 45.79 degrees. Linear search not attempted -- first point. TrRot= -0.000019 -0.000004 0.000012 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.04838 -0.00003 0.00000 -0.00024 -0.00025 -3.04863 Y1 0.79521 -0.00004 0.00000 -0.00040 -0.00039 0.79482 Z1 -0.00046 0.00003 0.00000 0.00048 0.00050 0.00004 X2 3.04826 0.00000 0.00000 0.00021 0.00019 3.04845 Y2 0.79508 0.00000 0.00000 0.00012 0.00010 0.79518 Z2 0.00043 -0.00003 0.00000 -0.00054 -0.00052 -0.00009 X3 4.68889 0.00000 0.00000 -0.00024 -0.00024 4.68865 Y3 4.40075 0.00002 0.00000 0.00040 0.00038 4.40112 Z3 -0.00053 0.00000 0.00000 0.00017 0.00018 -0.00035 X4 5.34156 0.00001 0.00000 0.00012 0.00009 5.34165 Y4 -2.73852 -0.00002 0.00000 -0.00007 -0.00010 -2.73862 Z4 0.00004 0.00000 0.00000 0.00003 0.00004 0.00008 X5 -5.34094 0.00001 0.00000 -0.00043 -0.00046 -5.34140 Y5 -2.73920 0.00002 0.00000 -0.00008 -0.00006 -2.73926 Z5 0.00013 0.00000 0.00000 0.00017 0.00018 0.00031 X6 -4.68994 0.00001 0.00000 0.00068 0.00068 -4.68926 Y6 4.40051 0.00000 0.00000 0.00003 0.00005 4.40056 Z6 0.00014 0.00000 0.00000 -0.00030 -0.00029 -0.00015 X7 0.00025 -0.00003 0.00000 -0.00025 -0.00027 -0.00001 Y7 0.63059 0.00001 0.00000 -0.00022 -0.00023 0.63036 Z7 3.08751 -0.00002 0.00000 -0.00025 -0.00024 3.08727 X8 -0.00040 0.00003 0.00000 0.00028 0.00026 -0.00014 Y8 0.62972 0.00001 0.00000 0.00026 0.00025 0.62997 Z8 -3.08746 0.00001 0.00000 0.00014 0.00015 -3.08731 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-4.495446D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-009|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MN 1315|17-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||Clbridging_opt||0,1|Al,-1.613131,0.420808,-0.000242|Al,1.61307 2,0.420738,0.000229|Cl,2.481255,2.328774,-0.00028|Br,2.826632,-1.44916 4,0.000022|Br,-2.826304,-1.449524,0.000069|Cl,-2.481807,2.328651,0.000 074|Cl,0.000134,0.333692,1.63384|Cl,-0.000214,0.333235,-1.633812||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-7469.5376284|RMSD=1.307e-009|RMSF=1 .787e-005|ZeroPoint=0.0101748|Thermal=0.0226339|Dipole=0.0003361,-0.44 67049,0.0000282|DipoleDeriv=2.2158136,0.0631134,-0.0000376,0.044832,1. 8665127,0.0000475,-0.0000693,0.0000686,1.2387828,2.2158551,-0.0632224, -0.0000534,-0.044959,1.866451,-0.0000281,-0.0000854,-0.000037,1.238757 6,-0.5511413,-0.2012785,0.0000445,-0.2940113,-0.8825214,0.0000993,0.00 00804,0.0001349,-0.3107231,-0.5389571,0.2505462,0.0000055,0.3445002,-0 .6743739,-0.000007,0.0000328,-0.0000478,-0.2367166,-0.5388611,-0.25045 94,0.0000254,-0.3444738,-0.6745436,0.0000469,0.0000532,0.0000592,-0.23 67665,-0.5512195,0.2013991,0.0000162,0.2940593,-0.8824263,-0.0000315,0 .000041,-0.0000856,-0.3107157,-1.1257371,-0.0000344,-0.0000065,0.00002 81,-0.309545,0.0173302,-0.000031,0.0104989,-0.6913211,-1.1257528,-0.00 0064,0.0000059,0.0000244,-0.3095535,-0.0174573,-0.0000218,-0.0105913,- 0.6912974|Polar=125.1788791,-0.003814,120.6326259,-0.0012998,0.0006185 ,87.1868233|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15681739,0.00386217,0.251 58688,-0.00012284,0.00001562,0.07954527,-0.02283280,0.00012481,-0.0000 0056,0.15683741,-0.00012365,0.00602315,0.00000453,-0.00394109,0.251654 44,-0.00000048,0.00000408,0.03603565,-0.00012106,-0.00002228,0.0795274 9,0.00294761,0.00008389,-0.00000029,-0.03426037,-0.05468801,0.00001646 ,0.03929374,0.00295346,-0.00188974,-0.00000045,-0.05287807,-0.13265943 ,0.00003619,0.06101963,0.14332152,-0.00000080,-0.00000022,-0.00459739, 0.00001500,0.00003352,-0.00918837,-0.00001874,-0.00003712,0.00820456,0 .00309370,-0.00023711,-0.00000090,-0.04703151,0.06088996,0.00000832,0. 00211490,-0.00092826,0.00000030,0.05393711,-0.00270436,-0.00103877,-0. 00000038,0.05886978,-0.10384289,-0.00001247,0.00295611,-0.00794893,0.0 0000049,-0.06802531,0.11309788,-0.00000053,-0.00000072,-0.00442208,0.0 0000737,-0.00001081,-0.00872112,-0.00000012,0.00000112,0.00271789,-0.0 0000784,0.00001131,0.00761892,-0.04698225,-0.06083098,0.00001174,0.003 09336,0.00023714,0.00000018,-0.00059369,-0.00060851,0.00000009,-0.0008 5461,0.00052960,-0.00000002,0.05388782,-0.05881152,-0.10381644,0.00001 872,0.00270519,-0.00103888,0.00000035,-0.00050663,-0.00008118,-0.00000 006,-0.00052983,0.00070917,-0.00000012,0.06796785,0.11307265,0.0000104 8,0.00001643,-0.00873043,-0.00000066,-0.00000016,-0.00442240,0.0000001 5,0.00000009,0.00065739,0.00000017,-0.00000006,0.00070972,-0.00001506, -0.00001891,0.00762994,-0.03428636,0.05470395,0.00001122,0.00294786,-0 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-0.02414458,0.00171650,-0.04427245,0.02424476,0.00172157,-0.04436446,0 .00253097,0.00112713,0.00081069,0.00252480,-0.00077310,0.00071993,-0.0 0252471,-0.00077480,0.00071936,-0.00252812,0.00112604,0.00081199,-0.00 009886,-0.00423547,0.10557354,-0.02942928,0.00115142,0.01418266,-0.029 32819,-0.00114409,-0.01408016,-0.00442452,-0.00453219,-0.00533398,-0.0 0533413,0.00393372,-0.00553491,-0.00533435,-0.00393650,0.00553869,-0.0 0442090,0.00452778,0.00533349,0.00751134,-0.00000042,-0.00000425,0.070 76004,0.00097013,-0.00912329,-0.00196066,-0.00096460,-0.00912538,-0.00 195774,-0.00467832,-0.00101295,-0.00321151,0.00411015,-0.00044741,0.00 299390,-0.00411496,-0.00044896,0.00299696,0.00467784,-0.00101111,-0.00 321223,-0.00000051,0.00329596,0.00009214,0.00000028,0.01787313,0.02424 880,-0.00173164,-0.04436791,-0.02414445,-0.00172593,-0.04427015,-0.002 52849,-0.00112703,0.00081183,-0.00252494,0.00077407,0.00071956,0.00252 766,0.00077452,0.00071915,0.00252690,-0.00112459,0.00081246,-0.0000039 5,-0.00009854,-0.01999859,-0.00010153,0.00425914,0.10557365||0.0000311 4,0.00003596,-0.00003091,-0.00000463,-0.00000104,0.00002985,0.00000084 ,-0.00001558,0.00000039,-0.00000661,0.00001917,-0.00000160,-0.00000991 ,-0.00001617,-0.00000305,-0.00001171,-0.00000338,0.00000274,0.00002975 ,-0.00000511,0.00001561,-0.00002887,-0.00001385,-0.00001303|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 17 20:33:33 2019.