Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7404. 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 23-May-2019 ****************************************** %chk=C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Compu ting\Inorganic\3rdyearlab\Al2Cl4Br2\hg3117_2Br_Bridging\hg3117_2Br_bridging_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; ------------- 2 Bridging Br ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.20269 0.88235 0. Br -0.3406 2.42554 -0.00027 Al 1.20263 2.42554 0. Al -0.34056 0.88235 0. Cl 2.11626 3.33999 1.82939 Cl 2.11662 3.33919 -1.82961 Cl -1.2547 -0.03203 -1.82916 Cl -1.25404 -0.03175 1.82964 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 35 0 1.202690 0.882353 0.000000 2 35 0 -0.340600 2.425540 -0.000270 3 13 0 1.202629 2.425543 0.000000 4 13 0 -0.340557 0.882353 0.000000 5 17 0 2.116260 3.339991 1.829389 6 17 0 2.116622 3.339189 -1.829609 7 17 0 -1.254703 -0.032033 -1.829163 8 17 0 -1.254042 -0.031746 1.829636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 2.182469 0.000000 3 Al 1.543190 1.543229 0.000000 4 Al 1.543247 1.543187 2.182397 0.000000 5 Cl 3.197070 3.196879 2.240000 3.927162 0.000000 6 Cl 3.196683 3.196744 2.240000 3.926989 3.658997 7 Cl 3.196985 3.196888 3.927339 2.240000 6.009903 8 Cl 3.196667 3.197059 3.926967 2.240000 4.767342 6 7 8 6 Cl 0.000000 7 Cl 4.767700 0.000000 8 Cl 6.009547 3.658799 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 35 0 0.000047 -0.000022 -1.091211 2 35 0 -0.000111 -0.000185 1.091258 3 13 0 -1.091226 0.000017 -0.000083 4 13 0 1.091172 0.000045 0.000146 5 17 0 -2.383896 1.829390 0.000268 6 17 0 -2.383538 -1.829608 -0.000376 7 17 0 2.384162 -1.829101 0.000203 8 17 0 2.383445 1.829698 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 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 2276.6111905453 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= 5.10D-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) = -7467.61307306 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0037 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 0.14494458D+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=118590659. 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= 9.70D+01 4.57D+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= 1.17D+01 7.72D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.16D-01 8.97D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 7.16D-04 8.60D-03. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 6.28D-06 7.20D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.60D-08 3.71D-05. 17 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 3.20D-11 1.55D-06. 4 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 2.98D-14 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 97.99 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 -- -483.05787-483.05749-101.53957-101.53956-101.53956 Alpha occ. eigenvalues -- -101.53956 -62.03873 -62.03534 -56.55066 -56.54992 Alpha occ. eigenvalues -- -56.54945 -56.54880 -56.54666 -56.54614 -56.17666 Alpha occ. eigenvalues -- -56.17666 -9.45673 -9.45672 -9.45672 -9.45671 Alpha occ. eigenvalues -- -8.77893 -8.77791 -7.21710 -7.21709 -7.21708 Alpha occ. eigenvalues -- -7.21707 -7.21260 -7.21260 -7.21259 -7.21258 Alpha occ. eigenvalues -- -7.21258 -7.21257 -7.21256 -7.21255 -6.72770 Alpha occ. eigenvalues -- -6.72737 -6.72662 -6.72661 -6.71110 -6.71105 Alpha occ. eigenvalues -- -4.35193 -4.35085 -2.92663 -2.92300 -2.92099 Alpha occ. eigenvalues -- -2.91602 -2.88115 -2.88014 -2.84735 -2.84531 Alpha occ. eigenvalues -- -2.83566 -2.83505 -2.83395 -2.83249 -2.83201 Alpha occ. eigenvalues -- -2.83194 -2.82739 -2.82636 -1.18295 -0.96843 Alpha occ. eigenvalues -- -0.82291 -0.81511 -0.81160 -0.80846 -0.64719 Alpha occ. eigenvalues -- -0.64539 -0.63793 -0.57703 -0.48765 -0.42418 Alpha occ. eigenvalues -- -0.40218 -0.39129 -0.38882 -0.36350 -0.34811 Alpha occ. eigenvalues -- -0.34193 -0.33741 -0.33345 -0.33141 -0.32359 Alpha occ. eigenvalues -- -0.32053 -0.32003 Alpha virt. eigenvalues -- -0.05807 -0.01612 -0.00494 0.00855 0.01038 Alpha virt. eigenvalues -- 0.01965 0.04654 0.05273 0.07147 0.08349 Alpha virt. eigenvalues -- 0.10061 0.12354 0.13853 0.14249 0.17512 Alpha virt. eigenvalues -- 0.20803 0.23253 0.24455 0.25272 0.26422 Alpha virt. eigenvalues -- 0.27440 0.32006 0.32485 0.33682 0.37949 Alpha virt. eigenvalues -- 0.39053 0.39314 0.41617 0.41948 0.42979 Alpha virt. eigenvalues -- 0.46787 0.51477 0.51871 0.52560 0.54109 Alpha virt. eigenvalues -- 0.54706 0.56834 0.57155 0.58143 0.59328 Alpha virt. eigenvalues -- 0.60334 0.61164 0.62831 0.64616 0.65294 Alpha virt. eigenvalues -- 0.65760 0.65945 0.66905 0.66942 0.70545 Alpha virt. eigenvalues -- 0.70942 0.76900 0.79480 0.86432 0.86886 Alpha virt. eigenvalues -- 0.87046 0.87359 0.87685 0.87730 0.89075 Alpha virt. eigenvalues -- 0.89615 0.92139 0.92347 0.92495 0.96825 Alpha virt. eigenvalues -- 0.97285 0.98213 0.99011 0.99827 1.05894 Alpha virt. eigenvalues -- 1.07464 1.08666 1.15863 1.17879 1.21993 Alpha virt. eigenvalues -- 1.23257 1.32216 1.46444 1.59935 1.60556 Alpha virt. eigenvalues -- 1.87696 1.89416 1.94352 2.20658 4.26651 Alpha virt. eigenvalues -- 4.28319 4.29230 4.30118 8.65119 8.91116 Alpha virt. eigenvalues -- 78.79648 82.30667 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.05787-483.05749-101.53957-101.53956-101.53956 1 1 Br 1S 0.69526 0.71188 0.00000 0.00000 0.00000 2 2S 0.02371 0.02368 -0.00001 -0.00001 -0.00001 3 3S -0.03398 -0.03285 0.00004 0.00004 0.00004 4 4S -0.03427 -0.03326 0.00002 0.00002 0.00002 5 5S -0.01455 -0.01622 0.00001 0.00001 0.00001 6 6S -0.03616 -0.02598 0.00012 0.00011 0.00012 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00003 0.00001 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00013 -0.00002 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 15 9PZ -0.00075 -0.00013 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00007 -0.00007 0.00006 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -0.00378 -0.00146 -0.00005 -0.00004 -0.00005 19 11XX 0.03318 0.03189 -0.00004 -0.00004 -0.00004 20 11YY 0.03318 0.03188 -0.00004 -0.00004 -0.00004 21 11ZZ 0.03318 0.03191 -0.00004 -0.00004 -0.00004 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.01170 0.00981 -0.00006 -0.00005 -0.00006 26 12YY 0.01218 0.01026 -0.00005 -0.00005 -0.00005 27 12ZZ 0.01062 0.01022 -0.00005 -0.00004 -0.00005 28 12XY 0.00000 0.00000 0.00002 0.00002 -0.00002 29 12XZ 0.00000 0.00000 0.00002 -0.00002 0.00002 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 2 Br 1S 0.71198 -0.69515 0.00000 0.00000 0.00000 32 2S 0.02426 -0.02311 -0.00001 -0.00001 -0.00001 33 3S -0.03475 0.03203 0.00004 0.00004 0.00004 34 4S -0.03506 0.03243 0.00002 0.00002 0.00002 35 5S -0.01493 0.01587 0.00001 0.00001 0.00001 36 6S -0.03676 0.02511 0.00012 0.00011 0.00012 37 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000 40 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 8PZ -0.00013 -0.00003 0.00000 0.00000 0.00000 43 9PX 0.00000 0.00000 -0.00001 0.00001 -0.00001 44 9PY 0.00000 0.00000 0.00000 0.00000 0.00001 45 9PZ 0.00075 -0.00011 0.00000 0.00000 0.00000 46 10PX 0.00000 0.00000 0.00007 -0.00007 0.00006 47 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 10PZ 0.00382 -0.00137 0.00005 0.00004 0.00005 49 11XX 0.03393 -0.03109 -0.00004 -0.00004 -0.00004 50 11YY 0.03393 -0.03108 -0.00004 -0.00004 -0.00004 51 11ZZ 0.03393 -0.03111 -0.00004 -0.00004 -0.00004 52 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 53 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 12XX 0.01193 -0.00953 -0.00006 -0.00005 -0.00006 56 12YY 0.01242 -0.00997 -0.00005 -0.00005 -0.00005 57 12ZZ 0.01086 -0.00996 -0.00005 -0.00004 -0.00005 58 12XY 0.00000 0.00000 0.00002 0.00002 -0.00002 59 12XZ 0.00000 0.00000 -0.00002 0.00002 -0.00002 60 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3 Al 1S 0.00006 0.00000 0.00000 0.00000 0.00000 62 2S 0.00078 0.00001 0.00000 0.00001 0.00000 63 2PX -0.00015 0.00000 0.00001 0.00000 0.00001 64 2PY 0.00000 0.00000 -0.00001 0.00000 0.00001 65 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 66 3S 0.00788 0.00009 0.00019 0.00000 0.00018 67 3PX 0.00363 0.00004 0.00001 0.00003 0.00001 68 3PY 0.00000 0.00000 0.00007 0.00001 -0.00008 69 3PZ 0.00001 -0.00118 0.00000 0.00000 0.00000 70 4S 0.00315 0.00004 0.00011 -0.00044 0.00009 71 4PX 0.00177 0.00002 0.00025 -0.00020 0.00024 72 4PY 0.00000 0.00000 -0.00021 -0.00009 0.00022 73 4PZ 0.00002 -0.00135 0.00000 0.00000 0.00000 74 5XX 0.00022 0.00000 -0.00003 0.00002 -0.00003 75 5YY -0.00096 -0.00001 0.00002 0.00001 0.00002 76 5ZZ -0.00069 -0.00001 -0.00004 0.00001 -0.00003 77 5XY 0.00000 0.00000 -0.00004 0.00000 0.00004 78 5XZ 0.00001 -0.00062 0.00000 0.00000 0.00000 79 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4 Al 1S 0.00006 0.00000 0.00000 0.00000 0.00000 81 2S 0.00078 0.00001 0.00001 0.00000 0.00001 82 2PX 0.00015 0.00000 0.00000 -0.00001 0.00000 83 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 84 2PZ 0.00000 0.00011 0.00000 0.00000 0.00000 85 3S 0.00788 0.00009 0.00001 0.00019 0.00002 86 3PX -0.00363 -0.00004 -0.00003 0.00000 -0.00003 87 3PY 0.00000 0.00000 -0.00001 -0.00007 0.00001 88 3PZ 0.00001 -0.00118 0.00000 0.00000 0.00000 89 4S 0.00314 0.00003 -0.00043 0.00013 -0.00041 90 4PX -0.00177 -0.00002 0.00019 -0.00026 0.00017 91 4PY 0.00000 0.00000 0.00008 0.00021 -0.00008 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0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S -0.00002 0.00000 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 167 4PY 0.00006 0.00000 0.00000 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16509 2.39029 158 2PX 0.00000 0.00000 2.11030 159 2PY 0.00000 0.00000 0.00000 2.10243 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11815 161 3S 0.00052 -0.14840 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10260 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09579 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10904 165 4S 0.00250 -0.07786 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01457 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01278 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01684 169 5XX 0.00006 -0.00402 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00431 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00368 0.00000 0.00000 0.00000 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 161 162 163 164 165 161 3S 1.20163 162 3PX 0.00000 0.95273 163 3PY 0.00000 0.00000 0.89671 164 3PZ 0.00000 0.00000 0.00000 0.99982 165 4S 0.42980 0.00000 0.00000 0.00000 0.24322 166 4PX 0.00000 0.29155 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.25520 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.34601 0.00000 169 5XX -0.01079 0.00000 0.00000 0.00000 -0.00327 170 5YY -0.00781 0.00000 0.00000 0.00000 -0.00328 171 5ZZ -0.01356 0.00000 0.00000 0.00000 -0.00316 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 166 167 168 169 170 166 4PX 0.23387 167 4PY 0.00000 0.19217 168 4PZ 0.00000 0.00000 0.30971 169 5XX 0.00000 0.00000 0.00000 0.00145 170 5YY 0.00000 0.00000 0.00000 0.00011 0.00204 171 5ZZ 0.00000 0.00000 0.00000 0.00020 0.00011 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 0.00110 172 5XY 0.00000 0.00155 173 5XZ 0.00000 0.00000 0.00038 174 5YZ 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 Br 1S 2.00318 2 2S 2.20044 3 3S 0.72168 4 4S 1.64753 5 5S 1.33334 6 6S 0.00722 7 7PX 1.99619 8 7PY 1.99728 9 7PZ 1.99615 10 8PX 1.99298 11 8PY 1.99375 12 8PZ 1.99345 13 9PX 1.16811 14 9PY 1.11318 15 9PZ 1.20891 16 10PX 0.44275 17 10PY 0.48645 18 10PZ 0.47076 19 11XX 1.05770 20 11YY 1.06166 21 11ZZ 1.05935 22 11XY 1.98855 23 11XZ 1.98547 24 11YZ 1.98898 25 12XX 0.16419 26 12YY 0.11247 27 12ZZ 0.15937 28 12XY 0.03016 29 12XZ 0.03657 30 12YZ 0.04813 31 2 Br 1S 2.00318 32 2S 2.20044 33 3S 0.72168 34 4S 1.64753 35 5S 1.33334 36 6S 0.00721 37 7PX 1.99619 38 7PY 1.99728 39 7PZ 1.99615 40 8PX 1.99298 41 8PY 1.99375 42 8PZ 1.99345 43 9PX 1.16812 44 9PY 1.11318 45 9PZ 1.20892 46 10PX 0.44276 47 10PY 0.48644 48 10PZ 0.47076 49 11XX 1.05770 50 11YY 1.06166 51 11ZZ 1.05935 52 11XY 1.98855 53 11XZ 1.98547 54 11YZ 1.98898 55 12XX 0.16420 56 12YY 0.11247 57 12ZZ 0.15937 58 12XY 0.03016 59 12XZ 0.03657 60 12YZ 0.04813 61 3 Al 1S 1.99896 62 2S 1.98335 63 2PX 1.98355 64 2PY 1.98679 65 2PZ 1.98841 66 3S 0.68988 67 3PX 0.52182 68 3PY 0.59283 69 3PZ 0.49657 70 4S -0.10384 71 4PX 0.17925 72 4PY 0.01117 73 4PZ 0.07976 74 5XX 0.04376 75 5YY 0.07202 76 5ZZ 0.03866 77 5XY 0.17889 78 5XZ 0.13195 79 5YZ 0.11131 80 4 Al 1S 1.99896 81 2S 1.98335 82 2PX 1.98355 83 2PY 1.98679 84 2PZ 1.98841 85 3S 0.68988 86 3PX 0.52183 87 3PY 0.59281 88 3PZ 0.49657 89 4S -0.10380 90 4PX 0.17925 91 4PY 0.01118 92 4PZ 0.07977 93 5XX 0.04376 94 5YY 0.07201 95 5ZZ 0.03866 96 5XY 0.17890 97 5XZ 0.13196 98 5YZ 0.11130 99 5 Cl 1S 1.99865 100 2S 1.98851 101 2PX 1.99105 102 2PY 1.99055 103 2PZ 1.99176 104 3S 1.45569 105 3PX 1.21019 106 3PY 1.15774 107 3PZ 1.25818 108 4S 0.55765 109 4PX 0.55534 110 4PY 0.49641 111 4PZ 0.66143 112 5XX -0.01494 113 5YY -0.00924 114 5ZZ -0.02022 115 5XY 0.00416 116 5XZ 0.00069 117 5YZ 0.00088 118 6 Cl 1S 1.99865 119 2S 1.98851 120 2PX 1.99105 121 2PY 1.99055 122 2PZ 1.99176 123 3S 1.45568 124 3PX 1.21023 125 3PY 1.15770 126 3PZ 1.25818 127 4S 0.55765 128 4PX 0.55539 129 4PY 0.49637 130 4PZ 0.66145 131 5XX -0.01494 132 5YY -0.00924 133 5ZZ -0.02022 134 5XY 0.00416 135 5XZ 0.00069 136 5YZ 0.00088 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99105 140 2PY 1.99055 141 2PZ 1.99176 142 3S 1.45569 143 3PX 1.21015 144 3PY 1.15777 145 3PZ 1.25817 146 4S 0.55765 147 4PX 0.55531 148 4PY 0.49645 149 4PZ 0.66144 150 5XX -0.01494 151 5YY -0.00925 152 5ZZ -0.02022 153 5XY 0.00416 154 5XZ 0.00069 155 5YZ 0.00087 156 8 Cl 1S 1.99865 157 2S 1.98851 158 2PX 1.99105 159 2PY 1.99055 160 2PZ 1.99176 161 3S 1.45569 162 3PX 1.21022 163 3PY 1.15771 164 3PZ 1.25817 165 4S 0.55765 166 4PX 0.55539 167 4PY 0.49637 168 4PZ 0.66144 169 5XX -0.01494 170 5YY -0.00924 171 5ZZ -0.02022 172 5XY 0.00416 173 5XZ 0.00069 174 5YZ 0.00088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 34.472867 -0.391614 0.255305 0.255335 -0.031466 -0.031500 2 Br -0.391614 34.472912 0.255328 0.255260 -0.031484 -0.031490 3 Al 0.255305 0.255328 11.927751 -0.216935 0.398763 0.398718 4 Al 0.255335 0.255260 -0.216935 11.927793 -0.016922 -0.016912 5 Cl -0.031466 -0.031484 0.398763 -0.016922 16.977233 -0.021388 6 Cl -0.031500 -0.031490 0.398718 -0.016912 -0.021388 16.977350 7 Cl -0.031477 -0.031487 -0.016925 0.398769 -0.000065 -0.000224 8 Cl -0.031502 -0.031464 -0.016917 0.398741 -0.000224 -0.000065 7 8 1 Br -0.031477 -0.031502 2 Br -0.031487 -0.031464 3 Al -0.016925 -0.016917 4 Al 0.398769 0.398741 5 Cl -0.000065 -0.000224 6 Cl -0.000224 -0.000065 7 Cl 16.977266 -0.021400 8 Cl -0.021400 16.977306 Mulliken charges: 1 1 Br 0.534050 2 Br 0.534037 3 Al 0.014911 4 Al 0.014871 5 Cl -0.274448 6 Cl -0.274489 7 Cl -0.274458 8 Cl -0.274475 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.534050 2 Br 0.534037 3 Al 0.014911 4 Al 0.014871 5 Cl -0.274448 6 Cl -0.274489 7 Cl -0.274458 8 Cl -0.274475 APT charges: 1 1 Br -0.049391 2 Br -0.049379 3 Al 1.304505 4 Al 1.304492 5 Cl -0.627527 6 Cl -0.627588 7 Cl -0.627548 8 Cl -0.627564 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.049391 2 Br -0.049379 3 Al 1.304505 4 Al 1.304492 5 Cl -0.627527 6 Cl -0.627588 7 Cl -0.627548 8 Cl -0.627564 Electronic spatial extent (au): = 2864.2005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.9800 YY= -122.3249 ZZ= -99.9713 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8880 YY= -4.2328 ZZ= 18.1208 XY= -0.0018 XZ= 0.0000 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= -0.0098 ZZZ= 0.0021 XYY= -0.0002 XXY= 0.0002 XXZ= 0.0013 XZZ= -0.0012 YZZ= -0.0034 YYZ= 0.0004 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2223.5846 YYYY= -1201.2601 ZZZZ= -345.5622 XXXY= -0.0030 XXXZ= -0.0102 YYYX= -0.0169 YYYZ= -0.0069 ZZZX= -0.0053 ZZZY= -0.0066 XXYY= -599.3933 XXZZ= -405.0228 YYZZ= -257.3859 XXYZ= -0.0041 YYXZ= -0.0061 ZZXY= -0.0009 N-N= 2.276611190545D+03 E-N=-2.234328189453D+04 KE= 7.440126021066D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.057870 583.877726 2 O -483.057493 583.782817 3 O -101.539572 136.906976 4 O -101.539565 136.906974 5 O -101.539562 136.906980 6 O -101.539556 136.906979 7 O -62.038729 119.133179 8 O -62.035337 119.296213 9 O -56.550655 116.950602 10 O -56.549916 116.997085 11 O -56.549454 117.016440 12 O -56.548796 117.029260 13 O -56.546657 117.106848 14 O -56.546138 117.127689 15 O -56.176662 79.137559 16 O -56.176658 79.137539 17 O -9.456735 21.545146 18 O -9.456719 21.545656 19 O -9.456716 21.545688 20 O -9.456707 21.545823 21 O -8.778931 27.464694 22 O -8.777907 27.490655 23 O -7.217096 20.539955 24 O -7.217089 20.539932 25 O -7.217083 20.540587 26 O -7.217072 20.541976 27 O -7.212604 20.546713 28 O -7.212597 20.546771 29 O -7.212588 20.548631 30 O -7.212579 20.548612 31 O -7.212578 20.549646 32 O -7.212571 20.548634 33 O -7.212557 20.551675 34 O -7.212550 20.551950 35 O -6.727700 26.001043 36 O -6.727367 26.027970 37 O -6.726620 26.021876 38 O -6.726609 26.022103 39 O -6.711100 26.108599 40 O -6.711050 26.118640 41 O -4.351927 10.634519 42 O -4.350853 10.645894 43 O -2.926627 11.775054 44 O -2.923003 11.883836 45 O -2.920990 10.556029 46 O -2.916024 10.524896 47 O -2.881150 10.403422 48 O -2.880142 10.353077 49 O -2.847351 21.038533 50 O -2.845308 21.273845 51 O -2.835658 21.367612 52 O -2.835049 21.360259 53 O -2.833955 20.692738 54 O -2.832492 20.777322 55 O -2.832008 19.136207 56 O -2.831939 19.215200 57 O -2.827394 20.605555 58 O -2.826357 20.587912 59 O -1.182953 4.597322 60 O -0.968432 4.914358 61 O -0.822910 2.958009 62 O -0.815107 3.058560 63 O -0.811597 3.063244 64 O -0.808456 3.121351 65 O -0.647191 3.627121 66 O -0.645392 3.392976 67 O -0.637933 2.590146 68 O -0.577034 3.640984 69 O -0.487653 2.873042 70 O -0.424178 2.201053 71 O -0.402181 3.812595 72 O -0.391293 2.212793 73 O -0.388822 2.426626 74 O -0.363497 2.406466 75 O -0.348114 2.055309 76 O -0.341934 2.163809 77 O -0.337414 2.235732 78 O -0.333454 2.217731 79 O -0.331411 2.330426 80 O -0.323593 2.399944 81 O -0.320532 2.358136 82 O -0.320027 2.359525 83 V -0.058070 2.468295 84 V -0.016124 2.270612 85 V -0.004942 1.387783 86 V 0.008548 1.706170 87 V 0.010379 1.551998 88 V 0.019649 1.388945 89 V 0.046541 1.039001 90 V 0.052726 1.009779 91 V 0.071474 2.423674 92 V 0.083489 1.477642 93 V 0.100612 1.477381 94 V 0.123542 1.956624 95 V 0.138527 1.260117 96 V 0.142490 0.973973 97 V 0.175125 1.660572 98 V 0.208034 1.733994 99 V 0.232532 1.703590 100 V 0.244554 2.000441 101 V 0.252724 2.145182 102 V 0.264224 1.891752 103 V 0.274399 1.998392 104 V 0.320060 1.819381 105 V 0.324851 2.005542 106 V 0.336815 1.743702 107 V 0.379486 2.263095 108 V 0.390526 2.084940 109 V 0.393144 1.900441 110 V 0.416169 3.121167 111 V 0.419482 3.035633 112 V 0.429790 2.830671 113 V 0.467871 2.594289 114 V 0.514768 2.756622 115 V 0.518714 2.690503 116 V 0.525605 2.721200 117 V 0.541086 2.757270 118 V 0.547057 3.323672 119 V 0.568344 2.661724 120 V 0.571552 2.812037 121 V 0.581429 2.461021 122 V 0.593276 2.658678 123 V 0.603345 2.642306 124 V 0.611641 2.262485 125 V 0.628314 2.148663 126 V 0.646162 2.615274 127 V 0.652944 2.361760 128 V 0.657602 2.313231 129 V 0.659447 3.145336 130 V 0.669047 2.805380 131 V 0.669423 3.365972 132 V 0.705447 2.439912 133 V 0.709423 2.647603 134 V 0.769004 2.759669 135 V 0.794797 2.590440 136 V 0.864321 2.657194 137 V 0.868856 2.625648 138 V 0.870458 2.631213 139 V 0.873586 3.302341 140 V 0.876845 2.629470 141 V 0.877298 2.637782 142 V 0.890748 3.341286 143 V 0.896147 2.693966 144 V 0.921387 3.883974 145 V 0.923468 2.677190 146 V 0.924949 2.675921 147 V 0.968253 2.823631 148 V 0.972848 2.787233 149 V 0.982125 2.813255 150 V 0.990112 3.018814 151 V 0.998275 2.788519 152 V 1.058941 2.683574 153 V 1.074642 3.282784 154 V 1.086659 2.918988 155 V 1.158633 2.790088 156 V 1.178790 3.329597 157 V 1.219934 3.104018 158 V 1.232572 2.920778 159 V 1.322159 4.216044 160 V 1.464440 4.841493 161 V 1.599346 6.641442 162 V 1.605564 6.318950 163 V 1.876956 6.405891 164 V 1.894158 5.020963 165 V 1.943518 5.640780 166 V 2.206578 6.721396 167 V 4.266512 14.852167 168 V 4.283191 14.863075 169 V 4.292297 14.821959 170 V 4.301181 14.780308 171 V 8.651190 34.292540 172 V 8.911163 34.952623 173 V 78.796481 360.409562 174 V 82.306671 373.468718 Total kinetic energy from orbitals= 7.440126021066D+03 Exact polarizability: 113.972 -0.002 107.688 -0.001 0.000 72.296 Approx polarizability: 155.213 -0.006 167.041 -0.002 0.001 114.794 ******************************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: 2 Bridging Br 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 Br 1 S Cor( 1S) 2.00000 -476.39440 2 Br 1 S Cor( 2S) 1.99986 -67.51139 3 Br 1 S Cor( 3S) 1.99822 -8.75504 4 Br 1 S Val( 4S) 1.58018 -1.69795 5 Br 1 S Ryd( 5S) 0.00064 1.43413 6 Br 1 S Ryd( 6S) 0.00042 4.35087 7 Br 1 S Ryd( 7S) 0.00001 38.25677 8 Br 1 S Ryd( 8S) 0.00000 47.53008 9 Br 1 px Cor( 2p) 1.99990 -56.53591 10 Br 1 px Cor( 3p) 1.99925 -6.68074 11 Br 1 px Val( 4p) 1.64457 -0.55973 12 Br 1 px Ryd( 5p) 0.00151 0.69094 13 Br 1 py Cor( 2p) 1.99998 -56.53526 14 Br 1 py Cor( 3p) 1.99936 -6.67357 15 Br 1 py Val( 4p) 1.73605 -0.50091 16 Br 1 py Ryd( 5p) 0.00342 0.49727 17 Br 1 pz Cor( 2p) 1.99988 -56.53548 18 Br 1 pz Cor( 3p) 1.99842 -6.68447 19 Br 1 pz Val( 4p) 1.86931 -0.61145 20 Br 1 pz Ryd( 5p) 0.00449 0.49109 21 Br 1 dxy Cor( 3d) 1.99971 -2.83456 22 Br 1 dxy Ryd( 4d) 0.00353 0.52622 23 Br 1 dxz Cor( 3d) 1.99953 -2.85159 24 Br 1 dxz Ryd( 4d) 0.02273 0.69622 25 Br 1 dyz Cor( 3d) 1.99987 -2.83587 26 Br 1 dyz Ryd( 4d) 0.03323 0.48141 27 Br 1 dx2y2 Cor( 3d) 1.99980 -2.83602 28 Br 1 dx2y2 Ryd( 4d) 0.00740 0.42292 29 Br 1 dz2 Cor( 3d) 1.99972 -2.84416 30 Br 1 dz2 Ryd( 4d) 0.04129 0.51214 31 Br 2 S Cor( 1S) 2.00000 -476.39440 32 Br 2 S Cor( 2S) 1.99986 -67.51133 33 Br 2 S Cor( 3S) 1.99822 -8.75512 34 Br 2 S Val( 4S) 1.58017 -1.69796 35 Br 2 S Ryd( 5S) 0.00064 1.43412 36 Br 2 S Ryd( 6S) 0.00042 4.35116 37 Br 2 S Ryd( 7S) 0.00001 38.25671 38 Br 2 S Ryd( 8S) 0.00000 47.52991 39 Br 2 px Cor( 2p) 1.99990 -56.53592 40 Br 2 px Cor( 3p) 1.99925 -6.68075 41 Br 2 px Val( 4p) 1.64457 -0.55975 42 Br 2 px Ryd( 5p) 0.00151 0.69095 43 Br 2 py Cor( 2p) 1.99998 -56.53527 44 Br 2 py Cor( 3p) 1.99936 -6.67358 45 Br 2 py Val( 4p) 1.73604 -0.50091 46 Br 2 py Ryd( 5p) 0.00342 0.49726 47 Br 2 pz Cor( 2p) 1.99988 -56.53548 48 Br 2 pz Cor( 3p) 1.99842 -6.68448 49 Br 2 pz Val( 4p) 1.86931 -0.61146 50 Br 2 pz Ryd( 5p) 0.00449 0.49109 51 Br 2 dxy Cor( 3d) 1.99971 -2.83457 52 Br 2 dxy Ryd( 4d) 0.00353 0.52622 53 Br 2 dxz Cor( 3d) 1.99953 -2.85160 54 Br 2 dxz Ryd( 4d) 0.02273 0.69622 55 Br 2 dyz Cor( 3d) 1.99987 -2.83588 56 Br 2 dyz Ryd( 4d) 0.03323 0.48141 57 Br 2 dx2y2 Cor( 3d) 1.99980 -2.83603 58 Br 2 dx2y2 Ryd( 4d) 0.00740 0.42292 59 Br 2 dz2 Cor( 3d) 1.99972 -2.84417 60 Br 2 dz2 Ryd( 4d) 0.04129 0.51214 61 Al 3 S Cor( 1S) 1.99999 -55.51911 62 Al 3 S Cor( 2S) 1.99341 -4.82406 63 Al 3 S Val( 3S) 0.57637 -0.20990 64 Al 3 S Ryd( 4S) 0.00100 0.89777 65 Al 3 S Ryd( 5S) 0.00016 1.89363 66 Al 3 px Cor( 2p) 1.99702 -2.87646 67 Al 3 px Val( 3p) 0.42324 -0.14101 68 Al 3 px Ryd( 4p) 0.00293 0.28449 69 Al 3 py Cor( 2p) 1.99929 -2.86732 70 Al 3 py Val( 3p) 0.53302 -0.07312 71 Al 3 py Ryd( 4p) 0.00296 0.15575 72 Al 3 pz Cor( 2p) 1.99870 -2.87168 73 Al 3 pz Val( 3p) 0.44471 -0.12578 74 Al 3 pz Ryd( 4p) 0.00462 0.25558 75 Al 3 dxy Ryd( 3d) 0.03347 0.56864 76 Al 3 dxz Ryd( 3d) 0.00429 1.02756 77 Al 3 dyz Ryd( 3d) 0.01907 0.51035 78 Al 3 dx2y2 Ryd( 3d) 0.02171 0.79863 79 Al 3 dz2 Ryd( 3d) 0.01533 0.66500 80 Al 4 S Cor( 1S) 1.99999 -55.51910 81 Al 4 S Cor( 2S) 1.99341 -4.82406 82 Al 4 S Val( 3S) 0.57637 -0.20990 83 Al 4 S Ryd( 4S) 0.00100 0.89772 84 Al 4 S Ryd( 5S) 0.00016 1.89362 85 Al 4 px Cor( 2p) 1.99702 -2.87646 86 Al 4 px Val( 3p) 0.42325 -0.14100 87 Al 4 px Ryd( 4p) 0.00293 0.28449 88 Al 4 py Cor( 2p) 1.99929 -2.86732 89 Al 4 py Val( 3p) 0.53302 -0.07312 90 Al 4 py Ryd( 4p) 0.00296 0.15575 91 Al 4 pz Cor( 2p) 1.99870 -2.87168 92 Al 4 pz Val( 3p) 0.44471 -0.12577 93 Al 4 pz Ryd( 4p) 0.00462 0.25558 94 Al 4 dxy Ryd( 3d) 0.03347 0.56865 95 Al 4 dxz Ryd( 3d) 0.00429 1.02756 96 Al 4 dyz Ryd( 3d) 0.01907 0.51035 97 Al 4 dx2y2 Ryd( 3d) 0.02171 0.79863 98 Al 4 dz2 Ryd( 3d) 0.01533 0.66501 99 Cl 5 S Cor( 1S) 2.00000 -100.59131 100 Cl 5 S Cor( 2S) 1.99988 -10.16396 101 Cl 5 S Val( 3S) 1.92051 -0.98972 102 Cl 5 S Ryd( 4S) 0.00028 0.70665 103 Cl 5 S Ryd( 5S) 0.00001 4.26098 104 Cl 5 px Cor( 2p) 1.99998 -7.21010 105 Cl 5 px Val( 3p) 1.85905 -0.32795 106 Cl 5 px Ryd( 4p) 0.00061 0.55908 107 Cl 5 py Cor( 2p) 1.99997 -7.21136 108 Cl 5 py Val( 3p) 1.75466 -0.32696 109 Cl 5 py Ryd( 4p) 0.00072 0.53439 110 Cl 5 pz Cor( 2p) 1.99999 -7.20876 111 Cl 5 pz Val( 3p) 1.95247 -0.32835 112 Cl 5 pz Ryd( 4p) 0.00034 0.53879 113 Cl 5 dxy Ryd( 3d) 0.00193 1.00578 114 Cl 5 dxz Ryd( 3d) 0.00041 0.88932 115 Cl 5 dyz Ryd( 3d) 0.00056 0.89809 116 Cl 5 dx2y2 Ryd( 3d) 0.00116 0.92021 117 Cl 5 dz2 Ryd( 3d) 0.00066 0.91812 118 Cl 6 S Cor( 1S) 2.00000 -100.59133 119 Cl 6 S Cor( 2S) 1.99988 -10.16392 120 Cl 6 S Val( 3S) 1.92051 -0.98972 121 Cl 6 S Ryd( 4S) 0.00028 0.70661 122 Cl 6 S Ryd( 5S) 0.00001 4.26099 123 Cl 6 px Cor( 2p) 1.99998 -7.21009 124 Cl 6 px Val( 3p) 1.85913 -0.32795 125 Cl 6 px Ryd( 4p) 0.00061 0.55909 126 Cl 6 py Cor( 2p) 1.99997 -7.21135 127 Cl 6 py Val( 3p) 1.75461 -0.32696 128 Cl 6 py Ryd( 4p) 0.00072 0.53439 129 Cl 6 pz Cor( 2p) 1.99999 -7.20875 130 Cl 6 pz Val( 3p) 1.95248 -0.32835 131 Cl 6 pz Ryd( 4p) 0.00034 0.53877 132 Cl 6 dxy Ryd( 3d) 0.00193 1.00578 133 Cl 6 dxz Ryd( 3d) 0.00041 0.88933 134 Cl 6 dyz Ryd( 3d) 0.00056 0.89810 135 Cl 6 dx2y2 Ryd( 3d) 0.00116 0.92025 136 Cl 6 dz2 Ryd( 3d) 0.00066 0.91813 137 Cl 7 S Cor( 1S) 2.00000 -100.59131 138 Cl 7 S Cor( 2S) 1.99988 -10.16394 139 Cl 7 S Val( 3S) 1.92051 -0.98972 140 Cl 7 S Ryd( 4S) 0.00028 0.70664 141 Cl 7 S Ryd( 5S) 0.00001 4.26098 142 Cl 7 px Cor( 2p) 1.99998 -7.21010 143 Cl 7 px Val( 3p) 1.85900 -0.32795 144 Cl 7 px Ryd( 4p) 0.00061 0.55908 145 Cl 7 py Cor( 2p) 1.99997 -7.21135 146 Cl 7 py Val( 3p) 1.75472 -0.32695 147 Cl 7 py Ryd( 4p) 0.00072 0.53440 148 Cl 7 pz Cor( 2p) 1.99999 -7.20875 149 Cl 7 pz Val( 3p) 1.95247 -0.32835 150 Cl 7 pz Ryd( 4p) 0.00034 0.53879 151 Cl 7 dxy Ryd( 3d) 0.00193 1.00582 152 Cl 7 dxz Ryd( 3d) 0.00041 0.88934 153 Cl 7 dyz Ryd( 3d) 0.00056 0.89809 154 Cl 7 dx2y2 Ryd( 3d) 0.00116 0.92020 155 Cl 7 dz2 Ryd( 3d) 0.00066 0.91813 156 Cl 8 S Cor( 1S) 2.00000 -100.59130 157 Cl 8 S Cor( 2S) 1.99988 -10.16393 158 Cl 8 S Val( 3S) 1.92051 -0.98972 159 Cl 8 S Ryd( 4S) 0.00028 0.70663 160 Cl 8 S Ryd( 5S) 0.00001 4.26099 161 Cl 8 px Cor( 2p) 1.99998 -7.21009 162 Cl 8 px Val( 3p) 1.85912 -0.32794 163 Cl 8 px Ryd( 4p) 0.00061 0.55910 164 Cl 8 py Cor( 2p) 1.99997 -7.21135 165 Cl 8 py Val( 3p) 1.75462 -0.32695 166 Cl 8 py Ryd( 4p) 0.00072 0.53440 167 Cl 8 pz Cor( 2p) 1.99999 -7.20874 168 Cl 8 pz Val( 3p) 1.95247 -0.32834 169 Cl 8 pz Ryd( 4p) 0.00034 0.53880 170 Cl 8 dxy Ryd( 3d) 0.00193 1.00578 171 Cl 8 dxz Ryd( 3d) 0.00041 0.88933 172 Cl 8 dyz Ryd( 3d) 0.00056 0.89811 173 Cl 8 dx2y2 Ryd( 3d) 0.00116 0.92026 174 Cl 8 dz2 Ryd( 3d) 0.00066 0.91814 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Br 1 2 low occupancy (<1.9990e) core orbitals found on Br 2 3 low occupancy (<1.9990e) core orbitals found on Al 3 3 low occupancy (<1.9990e) core orbitals found on Al 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 0.05770 27.99351 6.83010 0.11868 34.94230 Br 2 0.05771 27.99351 6.83010 0.11868 34.94229 Al 3 0.92870 9.98842 1.97734 0.10554 12.07130 Al 4 0.92870 9.98842 1.97734 0.10554 12.07130 Cl 5 -0.49318 9.99982 7.48668 0.00668 17.49318 Cl 6 -0.49322 9.99982 7.48673 0.00668 17.49322 Cl 7 -0.49319 9.99982 7.48670 0.00668 17.49319 Cl 8 -0.49322 9.99982 7.48672 0.00668 17.49322 ======================================================================= * Total * 0.00000 115.96313 47.56171 0.47516 164.00000 Natural Population -------------------------------------------------------- Core 115.96313 ( 99.9682% of 116) Valence 47.56171 ( 99.0869% of 48) Natural Minimal Basis 163.52484 ( 99.7103% of 164) Natural Rydberg Basis 0.47516 ( 0.2897% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.58)4p( 5.25)4d( 0.11)5p( 0.01) Br 2 [core]4S( 1.58)4p( 5.25)4d( 0.11)5p( 0.01) Al 3 [core]3S( 0.58)3p( 1.40)3d( 0.09)4p( 0.01) Al 4 [core]3S( 0.58)3p( 1.40)3d( 0.09)4p( 0.01) Cl 5 [core]3S( 1.92)3p( 5.57) Cl 6 [core]3S( 1.92)3p( 5.57) Cl 7 [core]3S( 1.92)3p( 5.57) Cl 8 [core]3S( 1.92)3p( 5.57) 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) 1.90 162.67931 1.32069 58 10 0 14 1 4 0.08 2(2) 1.90 162.67931 1.32069 58 10 0 14 1 4 0.08 3(1) 1.80 162.62655 1.37345 58 10 0 14 0 2 0.18 4(2) 1.80 162.67931 1.32069 58 10 0 14 1 4 0.08 5(3) 1.80 162.62660 1.37340 58 10 0 14 0 2 0.18 6(4) 1.80 162.67931 1.32069 58 10 0 14 1 4 0.08 7(1) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 8(2) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 9(1) 1.60 161.28971 2.71029 58 6 0 18 1 8 0.80 10(2) 1.60 161.79549 2.20451 58 6 0 18 0 8 0.80 11(3) 1.60 161.79549 2.20451 58 6 0 18 0 8 0.80 12(1) 1.50 159.74157 4.25843 58 0 0 24 0 8 0.80 13(2) 1.50 159.74157 4.25843 58 0 0 24 0 8 0.80 14(1) 1.70 162.69315 1.30685 58 8 0 16 0 4 0.18 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 2 low occupancy (<1.9990e) core orbitals found on Br 1 2 low occupancy (<1.9990e) core orbitals found on Br 2 3 low occupancy (<1.9990e) core orbitals found on Al 3 3 low occupancy (<1.9990e) core orbitals found on Al 4 -------------------------------------------------------- Core 115.96397 ( 99.969% of 116) Valence Lewis 46.72918 ( 97.352% of 48) ================== ============================ Total Lewis 162.69315 ( 99.203% of 164) ----------------------------------------------------- Valence non-Lewis 0.97173 ( 0.593% of 164) Rydberg non-Lewis 0.33512 ( 0.204% of 164) ================== ============================ Total non-Lewis 1.30685 ( 0.797% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96691) BD ( 1)Br 1 -Al 3 ( 80.93%) 0.8996*Br 1 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 -0.0003 -0.0399 0.0005 -0.0355 ( 19.07%) 0.4367*Al 3 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 0.0545 0.0000 -0.0657 -0.0624 2. (1.96690) BD ( 1)Br 1 -Al 4 ( 80.93%) 0.8996*Br 1 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 0.0003 0.0398 -0.0005 0.0355 ( 19.07%) 0.4367*Al 4 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 0.0545 0.0000 0.0657 0.0624 3. (1.96690) BD ( 1)Br 2 -Al 3 ( 80.93%) 0.8996*Br 2 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.2031 0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 -0.0003 -0.0398 0.0005 -0.0355 ( 19.07%) 0.4367*Al 3 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 -0.0012 -0.4406 -0.0243 0.0000 0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 -0.0545 0.0000 -0.0657 -0.0624 4. (1.96691) BD ( 1)Br 2 -Al 4 ( 80.93%) 0.8996*Br 2 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 0.0002 0.7023 -0.0162 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.2029 -0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 0.0003 0.0399 -0.0005 0.0355 ( 19.07%) 0.4367*Al 4 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 -0.0012 -0.4406 -0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 -0.0545 0.0000 0.0657 0.0624 5. (1.97825) BD ( 1)Al 3 -Cl 5 ( 20.80%) 0.4561*Al 3 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5385 0.0237 -0.0003 0.6995 -0.0264 0.0000 0.0001 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 79.20%) 0.8899*Cl 5 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.5000 -0.0143 0.0000 -0.7483 0.0192 0.0000 -0.0002 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 6. (1.97824) BD ( 1)Al 3 -Cl 6 ( 20.80%) 0.4561*Al 3 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5384 0.0237 0.0003 -0.6996 0.0264 0.0000 -0.0001 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 79.20%) 0.8899*Cl 6 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.4998 -0.0143 0.0000 0.7484 -0.0192 0.0000 0.0001 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 7. (1.97824) BD ( 1)Al 4 -Cl 7 ( 20.80%) 0.4561*Al 4 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5386 -0.0237 0.0003 -0.6994 0.0264 0.0000 0.0000 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 79.20%) 0.8899*Cl 7 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.5001 0.0143 0.0000 0.7482 -0.0192 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 8. (1.97825) BD ( 1)Al 4 -Cl 8 ( 20.80%) 0.4561*Al 4 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5383 -0.0237 -0.0003 0.6996 -0.0264 0.0000 0.0000 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 79.20%) 0.8899*Cl 8 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.4998 0.0143 0.0000 -0.7484 0.0192 0.0000 0.0002 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 9. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99986) CR ( 2)Br 1 s(100.00%)p 0.00( 0.00%) 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 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 11. (1.99820) CR ( 3)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 12. (1.99990) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99926) CR ( 5)Br 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 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 0.0000 0.0000 0.0000 14. (1.99998) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99934) CR ( 7)Br 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 16. (1.99988) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17. (1.99841) CR ( 9)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 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 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 18. (1.99971) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19. (1.99954) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 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 20. (1.99985) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 21. (1.99980) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0001 22. (1.99972) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 23. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99986) CR ( 2)Br 2 s(100.00%)p 0.00( 0.00%) 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 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 25. (1.99820) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 26. (1.99990) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99926) CR ( 5)Br 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 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 0.0000 0.0000 0.0000 28. (1.99998) CR ( 6)Br 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 0.0000 1.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99934) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 30. (1.99988) CR ( 8)Br 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 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 31. (1.99841) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 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 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 32. (1.99971) CR (10)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 33. (1.99954) CR (11)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99985) CR (12)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 35. (1.99980) CR (13)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0001 36. (1.99972) CR (14)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 37. (1.99999) CR ( 1)Al 3 s(100.00%) 1.0000 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 38. (1.99376) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 39. (1.99709) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 -1.0000 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 40. (1.99932) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 41. (1.99874) CR ( 5)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 42. (1.99999) CR ( 1)Al 4 s(100.00%) 1.0000 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 43. (1.99376) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0002 44. (1.99709) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0006 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 45. (1.99932) CR ( 4)Al 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 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 46. (1.99874) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0010 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99988) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99988) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99988) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99998) 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. (1.99997) 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. (1.99999) CR ( 5)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 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. (1.99988) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) 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. (1.99997) 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. (1.99999) CR ( 5)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 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.92337) LP ( 1)Br 1 s( 8.51%)p10.65( 90.68%)d 0.09( 0.80%) 0.0000 0.0001 -0.0013 0.2913 0.0154 -0.0026 0.0007 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0010 -0.9521 -0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0040 0.0008 -0.0896 68. (1.76205) LP ( 2)Br 1 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0019 -0.9926 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 -0.1216 0.0000 0.0000 0.0000 0.0000 69. (1.92337) LP ( 1)Br 2 s( 8.51%)p10.65( 90.68%)d 0.09( 0.80%) 0.0000 0.0001 -0.0013 0.2913 0.0154 -0.0026 0.0007 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0010 0.9521 0.0195 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0040 0.0008 -0.0896 70. (1.76205) LP ( 2)Br 2 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0019 -0.9926 0.0006 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.1216 0.0000 0.0000 0.0000 0.0000 71. (1.99501) LP ( 1)Cl 5 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 -0.0001 -0.2273 0.0048 0.0001 0.3694 -0.0056 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0024 0.0042 72. (1.95358) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0113 0.0000 0.0134 -0.0162 0.0000 0.0000 73. (1.94584) LP ( 3)Cl 5 s( 0.02%)p99.99( 99.93%)d 2.02( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 -0.0001 -0.8350 -0.0074 0.0000 -0.5495 -0.0044 0.0000 0.0003 0.0000 0.0056 0.0000 0.0000 -0.0212 0.0015 74. (1.99501) LP ( 1)Cl 6 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 -0.0001 -0.2273 0.0048 -0.0001 -0.3695 0.0056 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0024 0.0042 75. (1.95359) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0002 0.0000 0.0000 0.9997 0.0113 0.0000 0.0134 0.0162 0.0000 0.0000 76. (1.94585) LP ( 3)Cl 6 s( 0.02%)p99.99( 99.93%)d 2.04( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 -0.0001 -0.8352 -0.0074 0.0000 0.5493 0.0044 0.0000 -0.0006 0.0000 -0.0056 0.0000 0.0000 -0.0212 0.0015 77. (1.99501) LP ( 1)Cl 7 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 0.0001 0.2273 -0.0048 -0.0001 -0.3694 0.0056 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 0.0024 0.0042 78. (1.95358) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0005 0.0000 0.0000 0.9997 0.0113 0.0000 -0.0134 0.0162 0.0000 0.0000 79. (1.94585) LP ( 3)Cl 7 s( 0.02%)p99.99( 99.93%)d 2.01( 0.05%) 0.0000 -0.0001 0.0147 -0.0049 0.0004 0.0001 0.8349 0.0074 0.0000 0.5496 0.0044 0.0000 0.0009 0.0000 0.0056 0.0000 0.0000 -0.0212 0.0015 80. (1.99501) LP ( 1)Cl 8 s( 81.17%)p 0.23( 18.82%)d 0.00( 0.01%) 0.0000 -0.0001 0.9010 -0.0006 0.0006 0.0001 0.2272 -0.0048 0.0001 0.3695 -0.0056 0.0000 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0024 0.0042 81. (1.95358) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0003 0.0000 0.0000 0.9997 0.0113 0.0000 -0.0134 -0.0162 0.0000 0.0000 82. (1.94585) LP ( 3)Cl 8 s( 0.02%)p99.99( 99.93%)d 2.03( 0.05%) 0.0000 -0.0001 0.0146 -0.0049 0.0004 0.0001 0.8352 0.0074 0.0000 -0.5493 -0.0044 0.0000 -0.0008 0.0000 -0.0056 0.0000 0.0000 -0.0212 0.0015 83. (0.02525) RY*( 1)Br 1 s( 0.15%)p93.20( 14.02%)d99.99( 85.83%) 0.0000 0.0000 0.0000 0.0207 0.0321 -0.0053 -0.0012 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0864 0.3643 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0290 0.0000 -0.9260 84. (0.00942) RY*( 2)Br 1 s( 0.00%)p 1.00( 27.53%)d 2.63( 72.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1046 -0.5141 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8513 0.0000 0.0001 0.0000 0.0002 85. (0.00353) RY*( 3)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0001 0.0000 -1.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0007 0.0000 0.0000 86. (0.00273) RY*( 4)Br 1 s( 6.72%)p 0.78( 5.24%)d13.10( 88.04%) 0.0000 0.0000 0.0000 -0.0508 0.0275 0.2515 0.0248 -0.0037 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0350 0.2263 0.0000 0.0007 0.0000 0.0000 0.0000 0.0001 0.0000 0.9314 0.0000 0.1133 87. (0.00127) RY*( 5)Br 1 s( 0.00%)p 1.00( 73.95%)d 0.35( 26.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0010 0.0000 0.0000 0.0620 -0.8577 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0004 0.0000 -0.5104 0.0000 0.0003 0.0000 0.0001 88. (0.00096) RY*( 6)Br 1 s( 0.00%)p 1.00( 15.41%)d 5.49( 84.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.1140 -0.3756 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.9197 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0001 89. (0.00066) RY*( 7)Br 1 s( 0.00%)p 1.00( 85.89%)d 0.16( 14.11%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 0.9265 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3757 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 90. (0.00037) RY*( 8)Br 1 s( 20.72%)p 3.24( 67.12%)d 0.59( 12.15%) 0.0000 0.0000 0.0000 -0.0059 0.3941 0.1832 -0.1337 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0481 -0.8179 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.1791 0.0000 -0.2991 91. (0.00027) RY*( 9)Br 1 s( 84.88%)p 0.06( 4.90%)d 0.12( 10.22%) 0.0000 0.0000 0.0000 0.0157 0.2413 0.8887 -0.0219 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0046 0.2214 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 -0.3094 0.0000 0.0806 92. (0.00004) RY*(10)Br 1 s( 89.04%)p 0.10( 8.72%)d 0.03( 2.24%) 93. (0.00000) RY*(11)Br 1 s( 98.94%)p 0.01( 0.93%)d 0.00( 0.13%) 94. (0.00000) RY*(12)Br 1 s( 99.84%)p 0.00( 0.14%)d 0.00( 0.02%) 95. (0.02525) RY*( 1)Br 2 s( 0.15%)p93.22( 14.02%)d99.99( 85.83%) 0.0000 0.0000 0.0000 0.0207 0.0321 -0.0053 -0.0012 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0864 -0.3643 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0290 0.0000 -0.9260 96. (0.00942) RY*( 2)Br 2 s( 0.00%)p 1.00( 27.53%)d 2.63( 72.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1046 0.5141 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.8513 0.0000 0.0000 0.0000 0.0000 97. (0.00353) RY*( 3)Br 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 -1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0007 0.0000 0.0001 98. (0.00273) RY*( 4)Br 2 s( 6.72%)p 0.78( 5.24%)d13.10( 88.04%) 0.0000 0.0000 0.0000 -0.0508 0.0275 0.2515 0.0248 -0.0037 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0350 -0.2263 0.0000 0.0008 0.0000 0.0001 0.0000 -0.0003 0.0000 0.9314 0.0000 0.1133 99. (0.00127) RY*( 5)Br 2 s( 0.00%)p 1.00( 73.95%)d 0.35( 26.05%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0620 -0.8577 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0001 0.0000 0.5104 0.0000 0.0004 0.0000 0.0002 100. (0.00096) RY*( 6)Br 2 s( 0.00%)p 1.00( 15.41%)d 5.49( 84.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.1140 0.3756 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.9198 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 101. (0.00066) RY*( 7)Br 2 s( 0.00%)p 1.00( 85.89%)d 0.16( 14.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 0.9265 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3757 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 102. (0.00037) RY*( 8)Br 2 s( 20.73%)p 3.24( 67.12%)d 0.59( 12.15%) 0.0000 0.0000 0.0000 -0.0059 0.3941 0.1833 -0.1337 0.0219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0481 0.8179 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.1791 0.0000 -0.2990 103. (0.00027) RY*( 9)Br 2 s( 84.87%)p 0.06( 4.90%)d 0.12( 10.22%) 0.0000 0.0000 0.0000 0.0157 0.2413 0.8887 -0.0219 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0046 -0.2214 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.3094 0.0000 0.0806 104. (0.00004) RY*(10)Br 2 s( 89.04%)p 0.10( 8.72%)d 0.03( 2.24%) 105. (0.00000) RY*(11)Br 2 s( 98.94%)p 0.01( 0.93%)d 0.00( 0.13%) 106. (0.00000) RY*(12)Br 2 s( 99.84%)p 0.00( 0.14%)d 0.00( 0.02%) 107. (0.04949) RY*( 1)Al 3 s( 0.00%)p 1.00( 2.01%)d48.77( 97.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1405 -0.0189 0.0000 0.0000 0.0000 0.9899 0.0001 0.0000 0.0000 0.0000 108. (0.02304) RY*( 2)Al 3 s( 1.05%)p 0.78( 0.82%)d93.13( 98.12%) 0.0000 0.0000 -0.0134 0.0969 0.0312 0.0000 0.0344 0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 -0.7637 0.6309 109. (0.01907) RY*( 3)Al 3 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 -0.0003 110. (0.01727) RY*( 4)Al 3 s( 1.49%)p 4.84( 7.19%)d61.38( 91.32%) 0.0000 0.0000 0.0114 0.1013 -0.0669 0.0000 0.1671 0.2097 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0003 -0.5842 -0.7562 111. (0.00781) RY*( 5)Al 3 s( 0.00%)p 1.00( 51.78%)d 0.93( 48.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0537 0.7176 0.0001 -0.6944 0.0000 0.0001 -0.0001 112. (0.00222) RY*( 6)Al 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0396 0.9991 0.0000 0.0000 0.0002 0.0134 0.0000 0.0000 0.0001 0.0000 113. (0.00124) RY*( 7)Al 3 s( 0.00%)p 1.00( 48.81%)d 1.05( 51.19%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0001 0.0000 0.0554 -0.6965 0.0001 -0.7154 0.0001 0.0002 0.0000 114. (0.00072) RY*( 8)Al 3 s( 23.47%)p 2.99( 70.10%)d 0.27( 6.43%) 0.0000 0.0000 -0.0444 0.4777 0.0671 0.0000 -0.0493 0.8358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0003 0.0000 0.2342 0.0974 115. (0.00027) RY*( 9)Al 3 s( 74.91%)p 0.33( 24.81%)d 0.00( 0.27%) 0.0000 0.0000 0.0238 0.8571 0.1183 0.0000 -0.0145 -0.4979 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0168 -0.0496 116. (0.00009) RY*(10)Al 3 s( 99.33%)p 0.00( 0.03%)d 0.01( 0.64%) 117. (0.04950) RY*( 1)Al 4 s( 0.00%)p 1.00( 2.01%)d48.76( 97.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1405 0.0189 0.0000 0.0000 0.0000 0.9899 0.0000 -0.0001 -0.0003 0.0000 118. (0.02304) RY*( 2)Al 4 s( 1.05%)p 0.78( 0.82%)d93.10( 98.12%) 0.0000 0.0000 -0.0134 0.0969 0.0312 0.0000 -0.0344 -0.0839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0002 -0.0002 -0.7637 0.6308 119. (0.01907) RY*( 3)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 1.0000 0.0005 0.0010 120. (0.01727) RY*( 4)Al 4 s( 1.49%)p 4.83( 7.19%)d61.34( 91.32%) 0.0000 0.0000 0.0114 0.1014 -0.0669 0.0000 -0.1671 -0.2097 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0011 -0.5842 -0.7563 121. (0.00781) RY*( 5)Al 4 s( 0.00%)p 1.00( 51.77%)d 0.93( 48.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0537 0.7175 0.0000 0.6944 0.0000 -0.0001 0.0001 122. (0.00222) RY*( 6)Al 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0396 0.9991 0.0000 0.0000 -0.0003 -0.0134 0.0002 -0.0001 -0.0001 0.0000 123. (0.00124) RY*( 7)Al 4 s( 0.00%)p 1.00( 48.82%)d 1.05( 51.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0003 0.0000 0.0554 -0.6965 0.0000 0.7154 0.0001 -0.0002 0.0000 124. (0.00072) RY*( 8)Al 4 s( 23.46%)p 2.99( 70.10%)d 0.27( 6.43%) 0.0000 0.0000 -0.0444 0.4776 0.0671 0.0000 0.0492 -0.8358 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0003 0.0001 0.0003 0.0000 0.2342 0.0975 125. (0.00027) RY*( 9)Al 4 s( 74.92%)p 0.33( 24.81%)d 0.00( 0.27%) 0.0000 0.0000 0.0238 0.8571 0.1183 0.0000 0.0145 0.4978 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0001 0.0169 -0.0495 126. (0.00009) RY*(10)Al 4 s( 99.33%)p 0.00( 0.03%)d 0.01( 0.64%) 127. (0.00045) RY*( 1)Cl 5 s( 40.20%)p 1.12( 44.86%)d 0.37( 14.94%) 0.0000 0.0000 0.0061 0.6331 0.0327 0.0000 0.0086 0.5612 0.0000 -0.0291 -0.3644 0.0000 0.0000 0.0000 0.2186 -0.0001 0.0000 0.2248 0.2260 128. (0.00017) RY*( 2)Cl 5 s( 15.25%)p 1.38( 21.07%)d 4.17( 63.67%) 0.0000 0.0000 -0.0037 0.3905 0.0020 0.0000 -0.0228 -0.4516 0.0000 0.0067 0.0789 0.0000 0.0000 -0.0019 -0.4716 0.0013 -0.0014 0.6431 -0.0273 129. (0.00016) RY*( 3)Cl 5 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0001 -0.0013 0.0000 0.0000 0.0001 0.0000 0.0069 0.7050 -0.0013 -0.5043 0.4986 0.0017 0.0000 130. (0.00005) RY*( 4)Cl 5 s( 43.62%)p 0.24( 10.41%)d 1.05( 45.97%) 131. (0.00002) RY*( 5)Cl 5 s( 2.07%)p13.78( 28.47%)d33.61( 69.46%) 132. (0.00003) RY*( 6)Cl 5 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 133. (0.00002) RY*( 7)Cl 5 s( 2.11%)p42.44( 89.47%)d 4.00( 8.42%) 134. (0.00000) RY*( 8)Cl 5 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 135. (0.00000) RY*( 9)Cl 5 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 136. (0.00000) RY*(10)Cl 5 s( 0.04%)p99.99( 3.99%)d99.99( 95.97%) 137. (0.00045) RY*( 1)Cl 6 s( 40.20%)p 1.12( 44.87%)d 0.37( 14.93%) 0.0000 0.0000 0.0061 0.6332 0.0327 0.0000 0.0086 0.5612 0.0000 0.0291 0.3644 0.0000 0.0000 0.0001 -0.2187 0.0000 -0.0001 0.2246 0.2259 138. (0.00017) RY*( 2)Cl 6 s( 15.26%)p 1.38( 21.06%)d 4.17( 63.69%) 0.0000 0.0000 -0.0037 0.3906 0.0019 0.0000 -0.0228 -0.4514 0.0000 -0.0067 -0.0790 0.0000 0.0000 0.0016 0.4717 -0.0011 -0.0012 0.6431 -0.0271 139. (0.00016) RY*( 3)Cl 6 s( 0.00%)p 1.00( 49.69%)d 1.01( 50.31%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0001 -0.0010 0.0000 0.0000 -0.0001 0.0000 -0.0069 -0.7049 0.0010 0.5043 0.4987 0.0015 0.0001 140. (0.00005) RY*( 4)Cl 6 s( 43.61%)p 0.24( 10.43%)d 1.05( 45.96%) 141. (0.00002) RY*( 5)Cl 6 s( 2.06%)p13.80( 28.47%)d33.67( 69.46%) 142. (0.00003) RY*( 6)Cl 6 s( 0.00%)p 1.00( 38.46%)d 1.60( 61.54%) 143. (0.00002) RY*( 7)Cl 6 s( 2.11%)p42.47( 89.46%)d 4.00( 8.43%) 144. (0.00000) RY*( 8)Cl 6 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 145. (0.00000) RY*( 9)Cl 6 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 146. (0.00000) RY*(10)Cl 6 s( 0.04%)p99.99( 3.98%)d99.99( 95.98%) 147. (0.00045) RY*( 1)Cl 7 s( 40.20%)p 1.12( 44.86%)d 0.37( 14.94%) 0.0000 0.0000 0.0061 0.6331 0.0327 0.0000 -0.0086 -0.5613 0.0000 0.0291 0.3642 0.0000 0.0000 0.0000 0.2186 0.0000 0.0000 0.2248 0.2260 148. (0.00017) RY*( 2)Cl 7 s( 15.25%)p 1.38( 21.08%)d 4.17( 63.67%) 0.0000 0.0000 -0.0037 0.3905 0.0019 0.0000 0.0228 0.4517 0.0000 -0.0067 -0.0788 0.0000 0.0000 -0.0015 -0.4713 -0.0011 0.0011 0.6432 -0.0273 149. (0.00016) RY*( 3)Cl 7 s( 0.00%)p 1.00( 49.71%)d 1.01( 50.29%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.0002 0.0000 0.0069 0.7050 -0.0010 0.5044 -0.4986 0.0014 0.0000 150. (0.00005) RY*( 4)Cl 7 s( 43.63%)p 0.24( 10.43%)d 1.05( 45.95%) 151. (0.00002) RY*( 5)Cl 7 s( 2.07%)p13.77( 28.46%)d33.61( 69.47%) 152. (0.00003) RY*( 6)Cl 7 s( 0.00%)p 1.00( 38.45%)d 1.60( 61.55%) 153. (0.00002) RY*( 7)Cl 7 s( 2.10%)p42.59( 89.47%)d 4.02( 8.43%) 154. (0.00000) RY*( 8)Cl 7 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 155. (0.00000) RY*( 9)Cl 7 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 156. (0.00000) RY*(10)Cl 7 s( 0.04%)p99.99( 3.98%)d99.99( 95.98%) 157. (0.00045) RY*( 1)Cl 8 s( 40.21%)p 1.12( 44.86%)d 0.37( 14.93%) 0.0000 0.0000 0.0061 0.6332 0.0327 0.0000 -0.0086 -0.5611 0.0000 -0.0291 -0.3645 0.0000 0.0000 -0.0001 -0.2185 -0.0002 -0.0001 0.2248 0.2260 158. (0.00017) RY*( 2)Cl 8 s( 15.24%)p 1.38( 21.07%)d 4.18( 63.69%) 0.0000 0.0000 -0.0037 0.3904 0.0019 0.0000 0.0228 0.4515 0.0000 0.0067 0.0790 0.0000 0.0000 0.0039 0.4719 0.0027 0.0028 0.6430 -0.0272 159. (0.00016) RY*( 3)Cl 8 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0021 0.0001 0.0000 0.0001 0.0027 0.0000 0.0001 0.0005 0.0000 -0.0069 -0.7049 0.0027 -0.5042 -0.4988 0.0033 -0.0002 160. (0.00005) RY*( 4)Cl 8 s( 43.62%)p 0.24( 10.42%)d 1.05( 45.96%) 161. (0.00002) RY*( 5)Cl 8 s( 2.07%)p13.77( 28.49%)d33.57( 69.45%) 162. (0.00003) RY*( 6)Cl 8 s( 0.00%)p 1.00( 38.45%)d 1.60( 61.55%) 163. (0.00002) RY*( 7)Cl 8 s( 2.10%)p42.50( 89.45%)d 4.01( 8.44%) 164. (0.00000) RY*( 8)Cl 8 s( 0.00%)p 1.00( 11.89%)d 7.41( 88.11%) 165. (0.00000) RY*( 9)Cl 8 s( 96.73%)p 0.02( 1.93%)d 0.01( 1.34%) 166. (0.00000) RY*(10)Cl 8 s( 0.04%)p99.99( 3.99%)d99.99( 95.97%) 167. (0.09239) BD*( 1)Br 1 -Al 3 ( 19.07%) 0.4367*Br 1 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 -0.0002 -0.7023 0.0162 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.2029 0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 0.0003 0.0399 -0.0005 0.0355 ( 80.93%) -0.8996*Al 3 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 0.0012 0.4406 0.0243 0.0000 0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 -0.0545 0.0000 0.0657 0.0624 168. (0.09239) BD*( 1)Br 1 -Al 4 ( 19.07%) 0.4367*Br 1 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 -0.0002 -0.7023 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.2031 -0.0009 0.0000 0.0000 -0.0003 -0.0804 0.0000 0.0000 -0.0003 -0.0398 0.0005 -0.0355 ( 80.93%) -0.8996*Al 4 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 0.0012 0.4406 0.0243 0.0000 0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 -0.0545 0.0000 -0.0657 -0.0624 169. (0.09239) BD*( 1)Br 2 -Al 3 ( 19.07%) 0.4367*Br 2 s( 45.59%)p 1.17( 53.48%)d 0.02( 0.93%) 0.0000 -0.0001 0.0010 0.6752 -0.0043 0.0007 -0.0002 0.0000 0.0000 -0.0002 -0.7023 0.0162 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.2031 -0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 0.0003 0.0398 -0.0005 0.0355 ( 80.93%) -0.8996*Al 3 s( 29.71%)p 2.33( 69.18%)d 0.04( 1.12%) -0.0001 0.0006 0.5450 0.0082 0.0036 0.0012 0.4406 0.0243 0.0000 -0.0001 0.0000 0.0007 0.7050 0.0000 0.0000 0.0545 0.0000 0.0657 0.0624 170. (0.09239) BD*( 1)Br 2 -Al 4 ( 19.07%) 0.4367*Br 2 s( 45.59%)p 1.17( 53.47%)d 0.02( 0.93%) 0.0000 0.0001 -0.0010 -0.6752 0.0043 -0.0007 0.0002 0.0000 0.0000 -0.0002 -0.7023 0.0162 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.2029 0.0009 0.0000 0.0000 0.0003 0.0804 0.0000 0.0000 -0.0003 -0.0399 0.0005 -0.0355 ( 80.93%) -0.8996*Al 4 s( 29.71%)p 2.33( 69.17%)d 0.04( 1.12%) 0.0001 -0.0006 -0.5450 -0.0082 -0.0036 0.0012 0.4406 0.0243 0.0000 0.0001 0.0000 -0.0007 -0.7050 0.0000 0.0000 0.0545 0.0000 -0.0657 -0.0624 171. (0.15053) BD*( 1)Al 3 -Cl 5 ( 79.20%) 0.8899*Al 3 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5385 0.0237 -0.0003 0.6995 -0.0264 0.0000 0.0001 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 20.80%) -0.4561*Cl 5 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.5000 -0.0143 0.0000 -0.7483 0.0192 0.0000 -0.0002 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 172. (0.15055) BD*( 1)Al 3 -Cl 6 ( 79.20%) 0.8899*Al 3 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 -0.0008 -0.5384 0.0237 0.0003 -0.6996 0.0264 0.0000 -0.0001 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 20.80%) -0.4561*Cl 6 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 0.0001 0.4998 -0.0143 0.0000 0.7484 -0.0192 0.0000 0.0001 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 173. (0.15053) BD*( 1)Al 4 -Cl 7 ( 79.20%) 0.8899*Al 4 s( 20.17%)p 3.87( 78.06%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5386 -0.0237 0.0003 -0.6994 0.0264 0.0000 0.0000 0.0000 -0.0998 0.0000 0.0000 -0.0725 -0.0506 ( 20.80%) -0.4561*Cl 7 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.5001 0.0143 0.0000 0.7482 -0.0192 0.0000 0.0000 0.0000 -0.0334 0.0000 0.0000 -0.0102 -0.0198 174. (0.15055) BD*( 1)Al 4 -Cl 8 ( 79.20%) 0.8899*Al 4 s( 20.17%)p 3.87( 78.05%)d 0.09( 1.78%) 0.0000 -0.0014 0.4490 -0.0090 -0.0027 0.0008 0.5383 -0.0237 -0.0003 0.6996 -0.0264 0.0000 0.0000 0.0000 0.0998 0.0000 0.0000 -0.0726 -0.0506 ( 20.80%) -0.4561*Cl 8 s( 18.79%)p 4.31( 81.05%)d 0.01( 0.16%) 0.0000 0.0000 0.4335 0.0007 -0.0016 -0.0001 -0.4998 0.0143 0.0000 -0.7484 0.0192 0.0000 0.0002 0.0000 0.0334 0.0000 0.0000 -0.0102 -0.0198 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)Br 1 -Al 3 45.0 180.0 73.5 180.0 28.5 146.6 0.0 11.6 2. BD ( 1)Br 1 -Al 4 45.0 0.0 73.4 0.0 28.5 146.6 180.0 11.6 3. BD ( 1)Br 2 -Al 3 135.0 180.0 106.6 180.0 28.5 33.4 0.0 11.6 4. BD ( 1)Br 2 -Al 4 135.0 0.0 106.5 0.0 28.5 33.4 180.0 11.6 5. BD ( 1)Al 3 -Cl 5 90.0 125.2 90.0 127.5 2.2 90.0 303.7 1.6 6. BD ( 1)Al 3 -Cl 6 90.0 234.8 90.0 232.5 2.2 90.0 56.3 1.6 7. BD ( 1)Al 4 -Cl 7 90.0 305.3 90.0 307.5 2.2 90.0 123.7 1.6 8. BD ( 1)Al 4 -Cl 8 90.0 54.8 90.0 52.6 2.2 90.0 236.3 1.6 67. LP ( 1)Br 1 -- -- 180.0 0.0 -- -- -- -- 68. LP ( 2)Br 1 -- -- 90.0 270.0 -- -- -- -- 69. LP ( 1)Br 2 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 2)Br 2 -- -- 90.0 270.0 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 90.0 213.3 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 90.0 146.7 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 90.0 33.3 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 0.0 0.0 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 90.0 326.7 -- -- -- -- 171. BD*( 1)Al 3 -Cl 5 90.0 125.2 90.0 127.5 2.2 90.0 303.7 1.6 172. BD*( 1)Al 3 -Cl 6 90.0 234.8 90.0 232.5 2.2 90.0 56.3 1.6 173. BD*( 1)Al 4 -Cl 7 90.0 305.3 90.0 307.5 2.2 90.0 123.7 1.6 174. BD*( 1)Al 4 -Cl 8 90.0 54.8 90.0 52.6 2.2 90.0 236.3 1.6 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)Br 1 -Al 3 /110. RY*( 4)Al 3 1.54 2.23 0.053 1. BD ( 1)Br 1 -Al 3 /120. RY*( 4)Al 4 2.10 2.23 0.061 1. BD ( 1)Br 1 -Al 3 /121. RY*( 5)Al 4 0.63 2.33 0.035 1. BD ( 1)Br 1 -Al 3 /167. BD*( 1)Br 1 -Al 3 2.47 1.70 0.059 1. BD ( 1)Br 1 -Al 3 /168. BD*( 1)Br 1 -Al 4 9.17 1.70 0.113 1. BD ( 1)Br 1 -Al 3 /169. BD*( 1)Br 2 -Al 3 2.05 1.70 0.053 1. BD ( 1)Br 1 -Al 3 /170. BD*( 1)Br 2 -Al 4 7.89 1.70 0.105 1. BD ( 1)Br 1 -Al 3 /173. BD*( 1)Al 4 -Cl 7 4.78 1.53 0.079 1. BD ( 1)Br 1 -Al 3 /174. BD*( 1)Al 4 -Cl 8 4.77 1.53 0.078 2. BD ( 1)Br 1 -Al 4 /110. RY*( 4)Al 3 2.10 2.23 0.061 2. BD ( 1)Br 1 -Al 4 /111. RY*( 5)Al 3 0.63 2.33 0.035 2. BD ( 1)Br 1 -Al 4 /120. RY*( 4)Al 4 1.54 2.23 0.053 2. BD ( 1)Br 1 -Al 4 /167. BD*( 1)Br 1 -Al 3 9.17 1.70 0.113 2. BD ( 1)Br 1 -Al 4 /168. BD*( 1)Br 1 -Al 4 2.48 1.70 0.059 2. BD ( 1)Br 1 -Al 4 /169. BD*( 1)Br 2 -Al 3 7.89 1.70 0.105 2. BD ( 1)Br 1 -Al 4 /170. BD*( 1)Br 2 -Al 4 2.05 1.70 0.053 2. BD ( 1)Br 1 -Al 4 /171. BD*( 1)Al 3 -Cl 5 4.78 1.53 0.079 2. BD ( 1)Br 1 -Al 4 /172. BD*( 1)Al 3 -Cl 6 4.77 1.53 0.079 3. BD ( 1)Br 2 -Al 3 /110. RY*( 4)Al 3 1.54 2.23 0.053 3. BD ( 1)Br 2 -Al 3 /120. RY*( 4)Al 4 2.10 2.23 0.061 3. BD ( 1)Br 2 -Al 3 /121. RY*( 5)Al 4 0.63 2.33 0.035 3. BD ( 1)Br 2 -Al 3 /167. BD*( 1)Br 1 -Al 3 2.05 1.70 0.053 3. BD ( 1)Br 2 -Al 3 /168. BD*( 1)Br 1 -Al 4 7.89 1.70 0.105 3. BD ( 1)Br 2 -Al 3 /169. BD*( 1)Br 2 -Al 3 2.48 1.70 0.059 3. BD ( 1)Br 2 -Al 3 /170. BD*( 1)Br 2 -Al 4 9.17 1.70 0.113 3. BD ( 1)Br 2 -Al 3 /173. BD*( 1)Al 4 -Cl 7 4.78 1.53 0.079 3. BD ( 1)Br 2 -Al 3 /174. BD*( 1)Al 4 -Cl 8 4.78 1.53 0.079 4. BD ( 1)Br 2 -Al 4 /110. RY*( 4)Al 3 2.10 2.23 0.061 4. BD ( 1)Br 2 -Al 4 /111. RY*( 5)Al 3 0.63 2.33 0.035 4. BD ( 1)Br 2 -Al 4 /120. RY*( 4)Al 4 1.54 2.23 0.053 4. BD ( 1)Br 2 -Al 4 /167. BD*( 1)Br 1 -Al 3 7.89 1.70 0.105 4. BD ( 1)Br 2 -Al 4 /168. BD*( 1)Br 1 -Al 4 2.05 1.70 0.053 4. BD ( 1)Br 2 -Al 4 /169. BD*( 1)Br 2 -Al 3 9.17 1.70 0.113 4. BD ( 1)Br 2 -Al 4 /170. BD*( 1)Br 2 -Al 4 2.47 1.70 0.059 4. BD ( 1)Br 2 -Al 4 /171. BD*( 1)Al 3 -Cl 5 4.78 1.53 0.079 4. BD ( 1)Br 2 -Al 4 /172. BD*( 1)Al 3 -Cl 6 4.77 1.53 0.079 5. BD ( 1)Al 3 -Cl 5 /110. RY*( 4)Al 3 0.66 1.37 0.027 5. BD ( 1)Al 3 -Cl 5 /167. BD*( 1)Br 1 -Al 3 1.58 0.84 0.033 5. BD ( 1)Al 3 -Cl 5 /168. BD*( 1)Br 1 -Al 4 0.70 0.84 0.022 5. BD ( 1)Al 3 -Cl 5 /169. BD*( 1)Br 2 -Al 3 1.58 0.84 0.033 5. BD ( 1)Al 3 -Cl 5 /170. BD*( 1)Br 2 -Al 4 0.70 0.84 0.022 5. BD ( 1)Al 3 -Cl 5 /171. BD*( 1)Al 3 -Cl 5 0.52 0.66 0.017 5. BD ( 1)Al 3 -Cl 5 /172. BD*( 1)Al 3 -Cl 6 0.55 0.66 0.018 6. BD ( 1)Al 3 -Cl 6 /110. RY*( 4)Al 3 0.66 1.37 0.027 6. BD ( 1)Al 3 -Cl 6 /167. BD*( 1)Br 1 -Al 3 1.58 0.84 0.033 6. BD ( 1)Al 3 -Cl 6 /168. BD*( 1)Br 1 -Al 4 0.70 0.84 0.022 6. BD ( 1)Al 3 -Cl 6 /169. BD*( 1)Br 2 -Al 3 1.58 0.84 0.033 6. BD ( 1)Al 3 -Cl 6 /170. BD*( 1)Br 2 -Al 4 0.70 0.84 0.022 6. BD ( 1)Al 3 -Cl 6 /171. BD*( 1)Al 3 -Cl 5 0.55 0.66 0.018 6. BD ( 1)Al 3 -Cl 6 /172. BD*( 1)Al 3 -Cl 6 0.52 0.66 0.017 7. BD ( 1)Al 4 -Cl 7 /120. RY*( 4)Al 4 0.66 1.37 0.027 7. BD ( 1)Al 4 -Cl 7 /167. BD*( 1)Br 1 -Al 3 0.70 0.84 0.022 7. BD ( 1)Al 4 -Cl 7 /168. BD*( 1)Br 1 -Al 4 1.58 0.84 0.033 7. BD ( 1)Al 4 -Cl 7 /169. BD*( 1)Br 2 -Al 3 0.70 0.84 0.022 7. BD ( 1)Al 4 -Cl 7 /170. BD*( 1)Br 2 -Al 4 1.58 0.84 0.033 7. BD ( 1)Al 4 -Cl 7 /173. BD*( 1)Al 4 -Cl 7 0.52 0.66 0.017 7. BD ( 1)Al 4 -Cl 7 /174. BD*( 1)Al 4 -Cl 8 0.55 0.66 0.018 8. BD ( 1)Al 4 -Cl 8 /120. RY*( 4)Al 4 0.66 1.37 0.027 8. BD ( 1)Al 4 -Cl 8 /167. BD*( 1)Br 1 -Al 3 0.70 0.84 0.022 8. BD ( 1)Al 4 -Cl 8 /168. BD*( 1)Br 1 -Al 4 1.58 0.84 0.033 8. BD ( 1)Al 4 -Cl 8 /169. BD*( 1)Br 2 -Al 3 0.70 0.84 0.022 8. BD ( 1)Al 4 -Cl 8 /170. BD*( 1)Br 2 -Al 4 1.58 0.84 0.033 8. BD ( 1)Al 4 -Cl 8 /173. BD*( 1)Al 4 -Cl 7 0.55 0.66 0.018 8. BD ( 1)Al 4 -Cl 8 /174. BD*( 1)Al 4 -Cl 8 0.52 0.66 0.017 10. CR ( 2)Br 1 / 86. RY*( 4)Br 1 0.68 68.29 0.193 10. CR ( 2)Br 1 /113. RY*( 7)Al 3 0.79 67.89 0.207 10. CR ( 2)Br 1 /123. RY*( 7)Al 4 0.79 67.89 0.207 10. CR ( 2)Br 1 /167. BD*( 1)Br 1 -Al 3 0.84 67.76 0.218 10. CR ( 2)Br 1 /168. BD*( 1)Br 1 -Al 4 0.84 67.76 0.218 10. CR ( 2)Br 1 /169. BD*( 1)Br 2 -Al 3 0.97 67.76 0.234 10. CR ( 2)Br 1 /170. BD*( 1)Br 2 -Al 4 0.97 67.76 0.234 11. CR ( 3)Br 1 / 86. RY*( 4)Br 1 2.86 9.54 0.147 11. CR ( 3)Br 1 /110. RY*( 4)Al 3 2.11 9.53 0.127 11. CR ( 3)Br 1 /111. RY*( 5)Al 3 0.95 9.64 0.086 11. CR ( 3)Br 1 /120. RY*( 4)Al 4 2.11 9.53 0.127 11. CR ( 3)Br 1 /121. RY*( 5)Al 4 0.95 9.64 0.086 11. CR ( 3)Br 1 /167. BD*( 1)Br 1 -Al 3 2.04 9.00 0.124 11. CR ( 3)Br 1 /168. BD*( 1)Br 1 -Al 4 2.04 9.00 0.124 11. CR ( 3)Br 1 /169. BD*( 1)Br 2 -Al 3 1.74 9.00 0.114 11. CR ( 3)Br 1 /170. BD*( 1)Br 2 -Al 4 1.74 9.00 0.114 11. CR ( 3)Br 1 /171. BD*( 1)Al 3 -Cl 5 0.98 8.83 0.086 11. CR ( 3)Br 1 /172. BD*( 1)Al 3 -Cl 6 0.98 8.83 0.086 11. CR ( 3)Br 1 /173. BD*( 1)Al 4 -Cl 7 0.98 8.83 0.086 11. CR ( 3)Br 1 /174. BD*( 1)Al 4 -Cl 8 0.97 8.83 0.086 12. CR ( 4)Br 1 / 88. RY*( 6)Br 1 0.59 56.98 0.164 12. CR ( 4)Br 1 / 89. RY*( 7)Br 1 0.53 57.48 0.156 12. CR ( 4)Br 1 /111. RY*( 5)Al 3 0.65 57.42 0.173 12. CR ( 4)Br 1 /121. RY*( 5)Al 4 0.65 57.42 0.173 15. CR ( 7)Br 1 /171. BD*( 1)Al 3 -Cl 5 0.79 6.74 0.068 15. CR ( 7)Br 1 /172. BD*( 1)Al 3 -Cl 6 0.79 6.74 0.068 15. CR ( 7)Br 1 /173. BD*( 1)Al 4 -Cl 7 0.79 6.74 0.068 15. CR ( 7)Br 1 /174. BD*( 1)Al 4 -Cl 8 0.79 6.74 0.068 16. CR ( 8)Br 1 / 91. RY*( 9)Br 1 1.35 59.60 0.253 17. CR ( 9)Br 1 /167. BD*( 1)Br 1 -Al 3 1.79 6.93 0.102 17. CR ( 9)Br 1 /168. BD*( 1)Br 1 -Al 4 1.79 6.93 0.102 17. CR ( 9)Br 1 /169. BD*( 1)Br 2 -Al 3 1.23 6.93 0.084 17. CR ( 9)Br 1 /170. BD*( 1)Br 2 -Al 4 1.23 6.93 0.084 24. CR ( 2)Br 2 / 98. RY*( 4)Br 2 0.68 68.29 0.193 24. CR ( 2)Br 2 /113. RY*( 7)Al 3 0.79 67.89 0.207 24. CR ( 2)Br 2 /123. RY*( 7)Al 4 0.79 67.89 0.207 24. CR ( 2)Br 2 /167. BD*( 1)Br 1 -Al 3 0.97 67.76 0.234 24. CR ( 2)Br 2 /168. BD*( 1)Br 1 -Al 4 0.97 67.76 0.234 24. CR ( 2)Br 2 /169. BD*( 1)Br 2 -Al 3 0.84 67.76 0.218 24. CR ( 2)Br 2 /170. BD*( 1)Br 2 -Al 4 0.84 67.76 0.218 25. CR ( 3)Br 2 / 98. RY*( 4)Br 2 2.86 9.54 0.147 25. CR ( 3)Br 2 /110. RY*( 4)Al 3 2.11 9.53 0.127 25. CR ( 3)Br 2 /111. RY*( 5)Al 3 0.95 9.64 0.086 25. CR ( 3)Br 2 /120. RY*( 4)Al 4 2.11 9.53 0.127 25. CR ( 3)Br 2 /121. RY*( 5)Al 4 0.95 9.64 0.086 25. CR ( 3)Br 2 /167. BD*( 1)Br 1 -Al 3 1.74 9.00 0.114 25. CR ( 3)Br 2 /168. BD*( 1)Br 1 -Al 4 1.74 9.00 0.114 25. CR ( 3)Br 2 /169. BD*( 1)Br 2 -Al 3 2.04 9.00 0.124 25. CR ( 3)Br 2 /170. BD*( 1)Br 2 -Al 4 2.04 9.00 0.124 25. CR ( 3)Br 2 /171. BD*( 1)Al 3 -Cl 5 0.98 8.83 0.086 25. CR ( 3)Br 2 /172. BD*( 1)Al 3 -Cl 6 0.98 8.83 0.086 25. CR ( 3)Br 2 /173. BD*( 1)Al 4 -Cl 7 0.98 8.83 0.086 25. CR ( 3)Br 2 /174. BD*( 1)Al 4 -Cl 8 0.98 8.83 0.086 26. CR ( 4)Br 2 /100. RY*( 6)Br 2 0.59 56.98 0.164 26. CR ( 4)Br 2 /101. RY*( 7)Br 2 0.53 57.48 0.156 26. CR ( 4)Br 2 /111. RY*( 5)Al 3 0.65 57.42 0.173 26. CR ( 4)Br 2 /121. RY*( 5)Al 4 0.65 57.42 0.173 29. CR ( 7)Br 2 /171. BD*( 1)Al 3 -Cl 5 0.79 6.74 0.068 29. CR ( 7)Br 2 /172. BD*( 1)Al 3 -Cl 6 0.79 6.74 0.068 29. CR ( 7)Br 2 /173. BD*( 1)Al 4 -Cl 7 0.79 6.74 0.068 29. CR ( 7)Br 2 /174. BD*( 1)Al 4 -Cl 8 0.79 6.74 0.068 30. CR ( 8)Br 2 /103. RY*( 9)Br 2 1.35 59.60 0.253 31. CR ( 9)Br 2 /167. BD*( 1)Br 1 -Al 3 1.23 6.93 0.084 31. CR ( 9)Br 2 /168. BD*( 1)Br 1 -Al 4 1.23 6.93 0.084 31. CR ( 9)Br 2 /169. BD*( 1)Br 2 -Al 3 1.79 6.93 0.102 31. CR ( 9)Br 2 /170. BD*( 1)Br 2 -Al 4 1.79 6.93 0.102 37. CR ( 1)Al 3 /168. BD*( 1)Br 1 -Al 4 0.72 55.76 0.183 37. CR ( 1)Al 3 /170. BD*( 1)Br 2 -Al 4 0.72 55.76 0.183 37. CR ( 1)Al 3 /171. BD*( 1)Al 3 -Cl 5 0.58 55.59 0.167 37. CR ( 1)Al 3 /172. BD*( 1)Al 3 -Cl 6 0.58 55.59 0.167 38. CR ( 2)Al 3 /167. BD*( 1)Br 1 -Al 3 1.18 5.07 0.070 38. CR ( 2)Al 3 /168. BD*( 1)Br 1 -Al 4 4.07 5.07 0.131 38. CR ( 2)Al 3 /169. BD*( 1)Br 2 -Al 3 1.17 5.07 0.070 38. CR ( 2)Al 3 /170. BD*( 1)Br 2 -Al 4 4.07 5.07 0.131 38. CR ( 2)Al 3 /171. BD*( 1)Al 3 -Cl 5 5.45 4.90 0.151 38. CR ( 2)Al 3 /172. BD*( 1)Al 3 -Cl 6 5.45 4.90 0.151 39. CR ( 3)Al 3 /167. BD*( 1)Br 1 -Al 3 1.12 3.12 0.054 39. CR ( 3)Al 3 /169. BD*( 1)Br 2 -Al 3 1.12 3.12 0.054 39. CR ( 3)Al 3 /171. BD*( 1)Al 3 -Cl 5 1.01 2.95 0.051 39. CR ( 3)Al 3 /172. BD*( 1)Al 3 -Cl 6 1.02 2.95 0.051 40. CR ( 4)Al 3 /171. BD*( 1)Al 3 -Cl 5 0.94 2.94 0.049 40. CR ( 4)Al 3 /172. BD*( 1)Al 3 -Cl 6 0.94 2.94 0.049 41. CR ( 5)Al 3 /168. BD*( 1)Br 1 -Al 4 0.62 3.12 0.040 41. CR ( 5)Al 3 /170. BD*( 1)Br 2 -Al 4 0.62 3.12 0.040 42. CR ( 1)Al 4 /167. BD*( 1)Br 1 -Al 3 0.72 55.76 0.183 42. CR ( 1)Al 4 /169. BD*( 1)Br 2 -Al 3 0.72 55.76 0.183 42. CR ( 1)Al 4 /173. BD*( 1)Al 4 -Cl 7 0.58 55.59 0.167 42. CR ( 1)Al 4 /174. BD*( 1)Al 4 -Cl 8 0.58 55.59 0.167 43. CR ( 2)Al 4 /167. BD*( 1)Br 1 -Al 3 4.07 5.07 0.131 43. CR ( 2)Al 4 /168. BD*( 1)Br 1 -Al 4 1.17 5.07 0.070 43. CR ( 2)Al 4 /169. BD*( 1)Br 2 -Al 3 4.07 5.07 0.131 43. CR ( 2)Al 4 /170. BD*( 1)Br 2 -Al 4 1.18 5.07 0.070 43. CR ( 2)Al 4 /173. BD*( 1)Al 4 -Cl 7 5.45 4.90 0.151 43. CR ( 2)Al 4 /174. BD*( 1)Al 4 -Cl 8 5.45 4.90 0.151 44. CR ( 3)Al 4 /168. BD*( 1)Br 1 -Al 4 1.12 3.12 0.054 44. CR ( 3)Al 4 /170. BD*( 1)Br 2 -Al 4 1.12 3.12 0.054 44. CR ( 3)Al 4 /173. BD*( 1)Al 4 -Cl 7 1.02 2.95 0.051 44. CR ( 3)Al 4 /174. BD*( 1)Al 4 -Cl 8 1.01 2.95 0.051 45. CR ( 4)Al 4 /173. BD*( 1)Al 4 -Cl 7 0.94 2.94 0.049 45. CR ( 4)Al 4 /174. BD*( 1)Al 4 -Cl 8 0.94 2.94 0.049 46. CR ( 5)Al 4 /167. BD*( 1)Br 1 -Al 3 0.62 3.12 0.040 46. CR ( 5)Al 4 /169. BD*( 1)Br 2 -Al 3 0.62 3.12 0.040 67. LP ( 1)Br 1 / 83. RY*( 1)Br 1 0.72 1.14 0.026 67. LP ( 1)Br 1 / 86. RY*( 4)Br 1 1.08 1.49 0.036 67. LP ( 1)Br 1 / 95. RY*( 1)Br 2 3.37 1.14 0.056 67. LP ( 1)Br 1 /108. RY*( 2)Al 3 4.56 1.39 0.072 67. LP ( 1)Br 1 /111. RY*( 5)Al 3 0.65 1.59 0.029 67. LP ( 1)Br 1 /118. RY*( 2)Al 4 4.56 1.39 0.072 67. LP ( 1)Br 1 /121. RY*( 5)Al 4 0.65 1.59 0.029 67. LP ( 1)Br 1 /169. BD*( 1)Br 2 -Al 3 4.34 0.95 0.058 67. LP ( 1)Br 1 /170. BD*( 1)Br 2 -Al 4 4.34 0.95 0.058 67. LP ( 1)Br 1 /171. BD*( 1)Al 3 -Cl 5 0.65 0.78 0.021 67. LP ( 1)Br 1 /172. BD*( 1)Al 3 -Cl 6 0.66 0.78 0.021 67. LP ( 1)Br 1 /173. BD*( 1)Al 4 -Cl 7 0.66 0.78 0.021 67. LP ( 1)Br 1 /174. BD*( 1)Al 4 -Cl 8 0.66 0.78 0.021 68. LP ( 2)Br 1 / 84. RY*( 2)Br 1 5.18 0.85 0.063 68. LP ( 2)Br 1 / 87. RY*( 5)Br 1 1.12 1.13 0.034 68. LP ( 2)Br 1 /107. RY*( 1)Al 3 9.78 1.04 0.095 68. LP ( 2)Br 1 /109. RY*( 3)Al 3 3.89 1.01 0.059 68. LP ( 2)Br 1 /117. RY*( 1)Al 4 9.77 1.04 0.095 68. LP ( 2)Br 1 /119. RY*( 3)Al 4 3.89 1.01 0.059 68. LP ( 2)Br 1 /171. BD*( 1)Al 3 -Cl 5 25.03 0.57 0.109 68. LP ( 2)Br 1 /172. BD*( 1)Al 3 -Cl 6 25.04 0.57 0.109 68. LP ( 2)Br 1 /173. BD*( 1)Al 4 -Cl 7 25.02 0.57 0.109 68. LP ( 2)Br 1 /174. BD*( 1)Al 4 -Cl 8 25.04 0.57 0.109 69. LP ( 1)Br 2 / 83. RY*( 1)Br 1 3.37 1.14 0.056 69. LP ( 1)Br 2 / 95. RY*( 1)Br 2 0.72 1.14 0.026 69. LP ( 1)Br 2 / 98. RY*( 4)Br 2 1.08 1.49 0.036 69. LP ( 1)Br 2 /108. RY*( 2)Al 3 4.56 1.39 0.072 69. LP ( 1)Br 2 /111. RY*( 5)Al 3 0.65 1.59 0.029 69. LP ( 1)Br 2 /118. RY*( 2)Al 4 4.56 1.39 0.072 69. LP ( 1)Br 2 /121. RY*( 5)Al 4 0.65 1.59 0.029 69. LP ( 1)Br 2 /167. BD*( 1)Br 1 -Al 3 4.34 0.95 0.058 69. LP ( 1)Br 2 /168. BD*( 1)Br 1 -Al 4 4.34 0.95 0.058 69. LP ( 1)Br 2 /171. BD*( 1)Al 3 -Cl 5 0.66 0.78 0.021 69. LP ( 1)Br 2 /172. BD*( 1)Al 3 -Cl 6 0.66 0.78 0.021 69. LP ( 1)Br 2 /173. BD*( 1)Al 4 -Cl 7 0.66 0.78 0.021 69. LP ( 1)Br 2 /174. BD*( 1)Al 4 -Cl 8 0.65 0.78 0.021 70. LP ( 2)Br 2 / 96. RY*( 2)Br 2 5.18 0.85 0.063 70. LP ( 2)Br 2 / 99. RY*( 5)Br 2 1.12 1.13 0.034 70. LP ( 2)Br 2 /107. RY*( 1)Al 3 9.77 1.04 0.095 70. LP ( 2)Br 2 /109. RY*( 3)Al 3 3.89 1.01 0.059 70. LP ( 2)Br 2 /117. RY*( 1)Al 4 9.78 1.04 0.095 70. LP ( 2)Br 2 /119. RY*( 3)Al 4 3.89 1.01 0.059 70. LP ( 2)Br 2 /171. BD*( 1)Al 3 -Cl 5 25.03 0.57 0.109 70. LP ( 2)Br 2 /172. BD*( 1)Al 3 -Cl 6 25.03 0.57 0.109 70. LP ( 2)Br 2 /173. BD*( 1)Al 4 -Cl 7 25.02 0.57 0.109 70. LP ( 2)Br 2 /174. BD*( 1)Al 4 -Cl 8 25.04 0.57 0.109 72. LP ( 2)Cl 5 /109. RY*( 3)Al 3 1.25 0.84 0.029 72. LP ( 2)Cl 5 /167. BD*( 1)Br 1 -Al 3 4.26 0.57 0.045 72. LP ( 2)Cl 5 /169. BD*( 1)Br 2 -Al 3 4.27 0.57 0.045 73. LP ( 3)Cl 5 /108. RY*( 2)Al 3 0.54 1.01 0.021 73. LP ( 3)Cl 5 /167. BD*( 1)Br 1 -Al 3 1.99 0.57 0.030 73. LP ( 3)Cl 5 /169. BD*( 1)Br 2 -Al 3 1.98 0.57 0.030 73. LP ( 3)Cl 5 /172. BD*( 1)Al 3 -Cl 6 6.16 0.40 0.045 75. LP ( 2)Cl 6 /109. RY*( 3)Al 3 1.25 0.84 0.029 75. LP ( 2)Cl 6 /167. BD*( 1)Br 1 -Al 3 4.27 0.57 0.045 75. LP ( 2)Cl 6 /169. BD*( 1)Br 2 -Al 3 4.26 0.57 0.045 76. LP ( 3)Cl 6 /108. RY*( 2)Al 3 0.54 1.01 0.021 76. LP ( 3)Cl 6 /167. BD*( 1)Br 1 -Al 3 1.98 0.57 0.030 76. LP ( 3)Cl 6 /169. BD*( 1)Br 2 -Al 3 1.99 0.57 0.030 76. LP ( 3)Cl 6 /171. BD*( 1)Al 3 -Cl 5 6.16 0.40 0.045 78. LP ( 2)Cl 7 /119. RY*( 3)Al 4 1.25 0.84 0.029 78. LP ( 2)Cl 7 /168. BD*( 1)Br 1 -Al 4 4.26 0.57 0.045 78. LP ( 2)Cl 7 /170. BD*( 1)Br 2 -Al 4 4.27 0.57 0.045 79. LP ( 3)Cl 7 /118. RY*( 2)Al 4 0.54 1.01 0.021 79. LP ( 3)Cl 7 /168. BD*( 1)Br 1 -Al 4 1.99 0.57 0.030 79. LP ( 3)Cl 7 /170. BD*( 1)Br 2 -Al 4 1.98 0.57 0.030 79. LP ( 3)Cl 7 /174. BD*( 1)Al 4 -Cl 8 6.16 0.40 0.045 81. LP ( 2)Cl 8 /119. RY*( 3)Al 4 1.25 0.84 0.029 81. LP ( 2)Cl 8 /168. BD*( 1)Br 1 -Al 4 4.27 0.57 0.045 81. LP ( 2)Cl 8 /170. BD*( 1)Br 2 -Al 4 4.26 0.57 0.045 82. LP ( 3)Cl 8 /118. RY*( 2)Al 4 0.54 1.01 0.021 82. LP ( 3)Cl 8 /168. BD*( 1)Br 1 -Al 4 1.98 0.57 0.030 82. LP ( 3)Cl 8 /170. BD*( 1)Br 2 -Al 4 1.99 0.57 0.030 82. LP ( 3)Cl 8 /173. BD*( 1)Al 4 -Cl 7 6.16 0.40 0.045 171. BD*( 1)Al 3 -Cl 5 / 84. RY*( 2)Br 1 0.51 0.28 0.038 171. BD*( 1)Al 3 -Cl 5 / 85. RY*( 3)Br 1 0.60 0.45 0.053 171. BD*( 1)Al 3 -Cl 5 / 96. RY*( 2)Br 2 0.52 0.28 0.038 171. BD*( 1)Al 3 -Cl 5 / 97. RY*( 3)Br 2 0.60 0.45 0.053 171. BD*( 1)Al 3 -Cl 5 /107. RY*( 1)Al 3 3.18 0.47 0.109 171. BD*( 1)Al 3 -Cl 5 /110. RY*( 4)Al 3 2.16 0.70 0.120 171. BD*( 1)Al 3 -Cl 5 /112. RY*( 6)Al 3 0.98 0.08 0.029 171. BD*( 1)Al 3 -Cl 5 /127. RY*( 1)Cl 5 1.50 0.55 0.093 171. BD*( 1)Al 3 -Cl 5 /131. RY*( 5)Cl 5 0.71 0.95 0.084 172. BD*( 1)Al 3 -Cl 6 / 84. RY*( 2)Br 1 0.52 0.28 0.038 172. BD*( 1)Al 3 -Cl 6 / 85. RY*( 3)Br 1 0.60 0.45 0.053 172. BD*( 1)Al 3 -Cl 6 / 96. RY*( 2)Br 2 0.52 0.28 0.038 172. BD*( 1)Al 3 -Cl 6 / 97. RY*( 3)Br 2 0.60 0.45 0.053 172. BD*( 1)Al 3 -Cl 6 /107. RY*( 1)Al 3 3.18 0.47 0.109 172. BD*( 1)Al 3 -Cl 6 /110. RY*( 4)Al 3 2.17 0.70 0.120 172. BD*( 1)Al 3 -Cl 6 /112. RY*( 6)Al 3 0.98 0.08 0.029 172. BD*( 1)Al 3 -Cl 6 /137. RY*( 1)Cl 6 1.50 0.55 0.093 172. BD*( 1)Al 3 -Cl 6 /141. RY*( 5)Cl 6 0.71 0.95 0.084 173. BD*( 1)Al 4 -Cl 7 / 84. RY*( 2)Br 1 0.52 0.28 0.038 173. BD*( 1)Al 4 -Cl 7 / 85. RY*( 3)Br 1 0.60 0.45 0.053 173. BD*( 1)Al 4 -Cl 7 / 96. RY*( 2)Br 2 0.52 0.28 0.038 173. BD*( 1)Al 4 -Cl 7 / 97. RY*( 3)Br 2 0.60 0.45 0.053 173. BD*( 1)Al 4 -Cl 7 /117. RY*( 1)Al 4 3.18 0.47 0.109 173. BD*( 1)Al 4 -Cl 7 /120. RY*( 4)Al 4 2.16 0.70 0.120 173. BD*( 1)Al 4 -Cl 7 /122. RY*( 6)Al 4 0.98 0.08 0.029 173. BD*( 1)Al 4 -Cl 7 /147. RY*( 1)Cl 7 1.50 0.55 0.093 173. BD*( 1)Al 4 -Cl 7 /151. RY*( 5)Cl 7 0.71 0.95 0.084 174. BD*( 1)Al 4 -Cl 8 / 84. RY*( 2)Br 1 0.52 0.28 0.038 174. BD*( 1)Al 4 -Cl 8 / 85. RY*( 3)Br 1 0.60 0.45 0.053 174. BD*( 1)Al 4 -Cl 8 / 96. RY*( 2)Br 2 0.52 0.28 0.038 174. BD*( 1)Al 4 -Cl 8 / 97. RY*( 3)Br 2 0.60 0.45 0.053 174. BD*( 1)Al 4 -Cl 8 /117. RY*( 1)Al 4 3.18 0.47 0.109 174. BD*( 1)Al 4 -Cl 8 /120. RY*( 4)Al 4 2.16 0.70 0.120 174. BD*( 1)Al 4 -Cl 8 /122. RY*( 6)Al 4 0.98 0.08 0.029 174. BD*( 1)Al 4 -Cl 8 /157. RY*( 1)Cl 8 1.50 0.55 0.093 174. BD*( 1)Al 4 -Cl 8 /161. RY*( 5)Cl 8 0.71 0.95 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 3 1.96691 -1.45403 168(g),170(v),173(v),174(v) 167(g),120(v),169(g),110(g) 121(v) 2. BD ( 1)Br 1 -Al 4 1.96690 -1.45397 167(g),169(v),171(v),172(v) 168(g),110(v),170(g),120(g) 111(v) 3. BD ( 1)Br 2 -Al 3 1.96690 -1.45400 170(g),168(v),173(v),174(v) 169(g),120(v),167(g),110(g) 121(v) 4. BD ( 1)Br 2 -Al 4 1.96691 -1.45405 169(g),167(v),171(v),172(v) 170(g),110(v),168(g),120(g) 111(v) 5. BD ( 1)Al 3 -Cl 5 1.97825 -0.59169 169(g),167(g),168(v),170(v) 110(g),172(g),171(g) 6. BD ( 1)Al 3 -Cl 6 1.97824 -0.59168 167(g),169(g),168(v),170(v) 110(g),171(g),172(g) 7. BD ( 1)Al 4 -Cl 7 1.97824 -0.59168 168(g),170(g),169(v),167(v) 120(g),174(g),173(g) 8. BD ( 1)Al 4 -Cl 8 1.97825 -0.59168 168(g),170(g),167(v),169(v) 120(g),173(g),174(g) 9. CR ( 1)Br 1 2.00000 -476.39440 10. CR ( 2)Br 1 1.99986 -67.51232 169(v),170(v),167(g),168(g) 113(v),123(v),86(g),121(v) 111(v) 11. CR ( 3)Br 1 1.99820 -8.75918 86(g),167(g),168(g),110(v) 120(v),169(v),170(v),171(v) 173(v),172(v),174(v),121(v) 111(v) 12. CR ( 4)Br 1 1.99990 -56.53588 111(v),121(v),88(g),89(g) 13. CR ( 5)Br 1 1.99926 -6.68044 14. CR ( 6)Br 1 1.99998 -56.53506 15. CR ( 7)Br 1 1.99934 -6.67170 171(v),172(v),174(v),173(v) 16. CR ( 8)Br 1 1.99988 -56.53554 91(g) 17. CR ( 9)Br 1 1.99841 -6.68356 167(g),168(g),169(v),170(v) 18. CR ( 10)Br 1 1.99971 -2.83456 19. CR ( 11)Br 1 1.99954 -2.85157 20. CR ( 12)Br 1 1.99985 -2.83590 21. CR ( 13)Br 1 1.99980 -2.83600 22. CR ( 14)Br 1 1.99972 -2.84420 23. CR ( 1)Br 2 2.00000 -476.39441 24. CR ( 2)Br 2 1.99986 -67.51226 168(v),167(v),170(g),169(g) 123(v),113(v),98(g),111(v) 121(v) 25. CR ( 3)Br 2 1.99820 -8.75926 98(g),170(g),169(g),110(v) 120(v),168(v),167(v),174(v) 171(v),173(v),172(v),111(v) 121(v) 26. CR ( 4)Br 2 1.99990 -56.53588 121(v),111(v),100(g),101(g) 27. CR ( 5)Br 2 1.99926 -6.68045 28. CR ( 6)Br 2 1.99998 -56.53507 29. CR ( 7)Br 2 1.99934 -6.67171 174(v),172(v),173(v),171(v) 30. CR ( 8)Br 2 1.99988 -56.53555 103(g) 31. CR ( 9)Br 2 1.99841 -6.68357 169(g),170(g),168(v),167(v) 32. CR ( 10)Br 2 1.99971 -2.83457 33. CR ( 11)Br 2 1.99954 -2.85158 34. CR ( 12)Br 2 1.99985 -2.83591 35. CR ( 13)Br 2 1.99980 -2.83601 36. CR ( 14)Br 2 1.99972 -2.84421 37. CR ( 1)Al 3 1.99999 -55.51918 168(v),170(v),171(g),172(g) 38. CR ( 2)Al 3 1.99376 -4.82508 171(g),172(g),170(v),168(v) 167(g),169(g) 39. CR ( 3)Al 3 1.99709 -2.87623 167(g),169(g),172(g),171(g) 40. CR ( 4)Al 3 1.99932 -2.86741 172(g),171(g) 41. CR ( 5)Al 3 1.99874 -2.87154 170(v),168(v) 42. CR ( 1)Al 4 1.99999 -55.51917 167(v),169(v),173(g),174(g) 43. CR ( 2)Al 4 1.99376 -4.82508 173(g),174(g),169(v),167(v) 170(g),168(g) 44. CR ( 3)Al 4 1.99709 -2.87622 170(g),168(g),173(g),174(g) 45. CR ( 4)Al 4 1.99932 -2.86740 174(g),173(g) 46. CR ( 5)Al 4 1.99874 -2.87153 167(v),169(v) 47. CR ( 1)Cl 5 2.00000 -100.59131 48. CR ( 2)Cl 5 1.99988 -10.16425 49. CR ( 3)Cl 5 1.99998 -7.21008 50. CR ( 4)Cl 5 1.99997 -7.21134 51. CR ( 5)Cl 5 1.99999 -7.20875 52. CR ( 1)Cl 6 2.00000 -100.59133 53. CR ( 2)Cl 6 1.99988 -10.16420 54. CR ( 3)Cl 6 1.99998 -7.21007 55. CR ( 4)Cl 6 1.99997 -7.21134 56. CR ( 5)Cl 6 1.99999 -7.20874 57. CR ( 1)Cl 7 2.00000 -100.59132 58. CR ( 2)Cl 7 1.99988 -10.16422 59. CR ( 3)Cl 7 1.99998 -7.21007 60. CR ( 4)Cl 7 1.99997 -7.21134 61. CR ( 5)Cl 7 1.99999 -7.20874 62. CR ( 1)Cl 8 2.00000 -100.59131 63. CR ( 2)Cl 8 1.99988 -10.16421 64. CR ( 3)Cl 8 1.99998 -7.21006 65. CR ( 4)Cl 8 1.99997 -7.21133 66. CR ( 5)Cl 8 1.99999 -7.20873 67. LP ( 1)Br 1 1.92337 -0.70977 118(v),108(v),170(v),169(v) 95(r),86(g),83(g),174(v) 173(v),172(v),171(v),111(v) 121(v) 68. LP ( 2)Br 1 1.76205 -0.50017 174(v),172(v),171(v),173(v) 107(v),117(v),84(g),119(v) 109(v),87(g) 69. LP ( 1)Br 2 1.92337 -0.70977 108(v),118(v),167(v),168(v) 83(r),98(g),95(g),171(v) 173(v),172(v),174(v),121(v) 111(v) 70. LP ( 2)Br 2 1.76205 -0.50018 174(v),171(v),172(v),173(v) 117(v),107(v),96(g),109(v) 119(v),99(g) 71. LP ( 1)Cl 5 1.99501 -0.87506 72. LP ( 2)Cl 5 1.95358 -0.32850 169(v),167(v),109(v) 73. LP ( 3)Cl 5 1.94584 -0.32636 172(v),167(v),169(v),108(v) 74. LP ( 1)Cl 6 1.99501 -0.87506 75. LP ( 2)Cl 6 1.95359 -0.32850 167(v),169(v),109(v) 76. LP ( 3)Cl 6 1.94585 -0.32636 171(v),169(v),167(v),108(v) 77. LP ( 1)Cl 7 1.99501 -0.87505 78. LP ( 2)Cl 7 1.95358 -0.32849 170(v),168(v),119(v) 79. LP ( 3)Cl 7 1.94585 -0.32635 174(v),168(v),170(v),118(v) 80. LP ( 1)Cl 8 1.99501 -0.87505 81. LP ( 2)Cl 8 1.95358 -0.32849 168(v),170(v),119(v) 82. LP ( 3)Cl 8 1.94585 -0.32635 173(v),170(v),168(v),118(v) 83. RY*( 1)Br 1 0.02525 0.43149 84. RY*( 2)Br 1 0.00942 0.34810 85. RY*( 3)Br 1 0.00353 0.52622 86. RY*( 4)Br 1 0.00273 0.77652 87. RY*( 5)Br 1 0.00127 0.62781 88. RY*( 6)Br 1 0.00096 0.44389 89. RY*( 7)Br 1 0.00066 0.94137 90. RY*( 8)Br 1 0.00037 1.28258 91. RY*( 9)Br 1 0.00027 3.06675 92. RY*( 10)Br 1 0.00004 1.66716 93. RY*( 11)Br 1 0.00000 38.01416 94. RY*( 12)Br 1 0.00000 47.77390 95. RY*( 1)Br 2 0.02525 0.43148 96. RY*( 2)Br 2 0.00942 0.34809 97. RY*( 3)Br 2 0.00353 0.52622 98. RY*( 4)Br 2 0.00273 0.77656 99. RY*( 5)Br 2 0.00127 0.62781 100. RY*( 6)Br 2 0.00096 0.44389 101. RY*( 7)Br 2 0.00066 0.94138 102. RY*( 8)Br 2 0.00037 1.28250 103. RY*( 9)Br 2 0.00027 3.06714 104. RY*( 10)Br 2 0.00004 1.66720 105. RY*( 11)Br 2 0.00000 38.01397 106. RY*( 12)Br 2 0.00000 47.77375 107. RY*( 1)Al 3 0.04949 0.54020 108. RY*( 2)Al 3 0.02304 0.68281 109. RY*( 3)Al 3 0.01907 0.51035 110. RY*( 4)Al 3 0.01727 0.77398 111. RY*( 5)Al 3 0.00781 0.88061 112. RY*( 6)Al 3 0.00222 0.15196 113. RY*( 7)Al 3 0.00124 0.37586 114. RY*( 8)Al 3 0.00072 0.40067 115. RY*( 9)Al 3 0.00027 0.77554 116. RY*( 10)Al 3 0.00009 1.82903 117. RY*( 1)Al 4 0.04950 0.54021 118. RY*( 2)Al 4 0.02304 0.68282 119. RY*( 3)Al 4 0.01907 0.51035 120. RY*( 4)Al 4 0.01727 0.77398 121. RY*( 5)Al 4 0.00781 0.88065 122. RY*( 6)Al 4 0.00222 0.15196 123. RY*( 7)Al 4 0.00124 0.37582 124. RY*( 8)Al 4 0.00072 0.40062 125. RY*( 9)Al 4 0.00027 0.77555 126. RY*( 10)Al 4 0.00009 1.82902 127. RY*( 1)Cl 5 0.00045 0.62280 128. RY*( 2)Cl 5 0.00017 0.76461 129. RY*( 3)Cl 5 0.00016 0.66782 130. RY*( 4)Cl 5 0.00005 0.77811 131. RY*( 5)Cl 5 0.00002 1.01928 132. RY*( 6)Cl 5 0.00003 0.79396 133. RY*( 7)Cl 5 0.00002 0.66456 134. RY*( 8)Cl 5 0.00000 0.86457 135. RY*( 9)Cl 5 0.00000 4.19661 136. RY*( 10)Cl 5 0.00000 0.85607 137. RY*( 1)Cl 6 0.00045 0.62273 138. RY*( 2)Cl 6 0.00017 0.76469 139. RY*( 3)Cl 6 0.00016 0.66786 140. RY*( 4)Cl 6 0.00005 0.77800 141. RY*( 5)Cl 6 0.00002 1.01923 142. RY*( 6)Cl 6 0.00003 0.79394 143. RY*( 7)Cl 6 0.00002 0.66470 144. RY*( 8)Cl 6 0.00000 0.86456 145. RY*( 9)Cl 6 0.00000 4.19663 146. RY*( 10)Cl 6 0.00000 0.85609 147. RY*( 1)Cl 7 0.00045 0.62281 148. RY*( 2)Cl 7 0.00017 0.76457 149. RY*( 3)Cl 7 0.00016 0.66781 150. RY*( 4)Cl 7 0.00005 0.77787 151. RY*( 5)Cl 7 0.00002 1.01940 152. RY*( 6)Cl 7 0.00003 0.79399 153. RY*( 7)Cl 7 0.00002 0.66466 154. RY*( 8)Cl 7 0.00000 0.86456 155. RY*( 9)Cl 7 0.00000 4.19663 156. RY*( 10)Cl 7 0.00000 0.85612 157. RY*( 1)Cl 8 0.00045 0.62281 158. RY*( 2)Cl 8 0.00017 0.76467 159. RY*( 3)Cl 8 0.00016 0.66785 160. RY*( 4)Cl 8 0.00005 0.77802 161. RY*( 5)Cl 8 0.00002 1.01917 162. RY*( 6)Cl 8 0.00003 0.79397 163. RY*( 7)Cl 8 0.00002 0.66473 164. RY*( 8)Cl 8 0.00000 0.86456 165. RY*( 9)Cl 8 0.00000 4.19663 166. RY*( 10)Cl 8 0.00000 0.85609 167. BD*( 1)Br 1 -Al 3 0.09239 0.24402 168. BD*( 1)Br 1 -Al 4 0.09239 0.24403 169. BD*( 1)Br 2 -Al 3 0.09239 0.24403 170. BD*( 1)Br 2 -Al 4 0.09239 0.24401 171. BD*( 1)Al 3 -Cl 5 0.15053 0.07151 172(g),174(r),173(r),107(g) 110(g),127(g),112(g),131(g) 85(v),97(v) 172. BD*( 1)Al 3 -Cl 6 0.15055 0.07152 171(g),173(r),174(r),107(g) 110(g),137(g),112(g),141(g) 97(v),85(v) 173. BD*( 1)Al 4 -Cl 7 0.15053 0.07152 174(g),172(r),171(r),117(g) 120(g),147(g),122(g),151(g) 85(v),97(v) 174. BD*( 1)Al 4 -Cl 8 0.15055 0.07152 173(g),171(r),172(r),117(g) 120(g),157(g),122(g),161(g) 85(v),97(v) ------------------------------- Total Lewis 162.69315 ( 99.2031%) Valence non-Lewis 0.97173 ( 0.5925%) Rydberg non-Lewis 0.33512 ( 0.2043%) ------------------------------- 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 --- -850.7988 -730.2394 -587.4767 -502.5060 -0.0106 -0.0093 Low frequencies --- -0.0072 91.1130 95.3154 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.7532900 66.2432349 22.5084745 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 -- -850.7988 -702.2571 -495.0957 Red. masses -- 33.6708 27.3469 45.1273 Frc consts -- 14.3601 7.9460 6.5173 IR Inten -- 90.9647 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.25 0.00 0.00 0.00 0.00 0.39 0.00 0.00 2 35 0.00 0.25 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 3 13 0.00 -0.66 0.00 0.00 0.69 0.00 0.00 0.00 -0.44 4 13 0.00 -0.66 0.00 0.00 -0.69 0.00 0.00 0.00 0.44 5 17 0.01 -0.03 0.00 -0.10 -0.05 0.00 0.00 0.00 0.28 6 17 -0.01 -0.03 0.00 0.10 -0.05 0.00 0.00 0.00 0.28 7 17 0.01 -0.03 0.00 0.10 0.05 0.00 0.00 0.00 -0.28 8 17 -0.01 -0.03 0.00 -0.10 0.05 0.00 0.00 0.00 -0.28 4 5 6 A A A Frequencies -- -413.3500 97.5192 101.1512 Red. masses -- 58.0266 36.0651 34.9690 Frc consts -- 5.8413 0.2021 0.2108 IR Inten -- 0.0000 8.9645 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.51 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 2 35 0.00 -0.51 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 4 13 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 5 17 0.00 0.00 -0.34 0.44 0.20 0.00 0.00 0.00 0.50 6 17 0.00 0.00 0.34 -0.44 0.20 0.00 0.00 0.00 -0.50 7 17 0.00 0.00 0.34 0.44 0.20 0.00 0.00 0.00 0.50 8 17 0.00 0.00 -0.34 -0.44 0.20 0.00 0.00 0.00 -0.50 7 8 9 A A A Frequencies -- 102.9288 150.6264 153.3167 Red. masses -- 39.3296 37.3869 40.7394 Frc consts -- 0.2455 0.4998 0.5642 IR Inten -- 0.0000 14.9586 19.3428 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.26 -0.18 0.00 0.00 0.00 0.00 0.28 2 35 0.00 0.00 0.26 -0.18 0.00 0.00 0.00 0.00 0.28 3 13 0.31 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.27 4 13 -0.31 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.27 5 17 0.40 0.12 0.00 0.28 0.38 0.00 0.00 0.00 -0.42 6 17 0.40 -0.12 0.00 0.28 -0.38 0.00 0.00 0.00 -0.42 7 17 -0.40 -0.12 0.00 0.28 0.38 0.00 0.00 0.00 -0.42 8 17 -0.40 0.12 0.00 0.28 -0.38 0.00 0.00 0.00 -0.42 10 11 12 A A A Frequencies -- 162.7197 277.7451 310.9704 Red. masses -- 39.7259 34.8648 37.9569 Frc consts -- 0.6197 1.5846 2.1626 IR Inten -- 0.0000 0.0000 92.8427 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.27 0.00 0.00 0.00 0.20 0.00 0.00 2 35 0.00 0.00 -0.27 0.00 0.00 0.00 0.20 0.00 0.00 3 13 -0.31 0.00 0.00 0.00 -0.08 0.00 0.18 0.00 0.00 4 13 0.31 0.00 0.00 0.00 0.08 0.00 0.18 0.00 0.00 5 17 0.18 0.37 0.00 -0.39 0.31 0.00 -0.29 0.36 0.00 6 17 0.18 -0.37 0.00 0.39 0.31 0.00 -0.29 -0.36 0.00 7 17 -0.18 -0.37 0.00 0.39 -0.31 0.00 -0.29 0.36 0.00 8 17 -0.18 0.37 0.00 -0.39 -0.31 0.00 -0.29 -0.36 0.00 13 14 15 A A A Frequencies -- 314.4101 328.9697 1482.5749 Red. masses -- 37.3132 37.3800 32.1687 Frc consts -- 2.1732 2.3834 41.6598 IR Inten -- 0.0000 150.7786 177.1180 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.18 0.00 0.21 0.00 -0.22 0.00 -0.01 2 35 0.00 0.00 -0.18 0.00 0.21 0.00 -0.22 0.00 -0.01 3 13 -0.19 0.00 0.00 0.00 0.29 0.00 0.67 0.00 0.04 4 13 0.19 0.00 0.00 0.00 0.29 0.00 0.67 0.00 0.04 5 17 0.30 -0.36 0.00 0.26 -0.34 0.00 -0.01 0.01 0.00 6 17 0.30 0.36 0.00 -0.26 -0.34 0.00 -0.01 -0.01 0.00 7 17 -0.30 0.36 0.00 0.26 -0.34 0.00 -0.01 0.01 0.00 8 17 -0.30 -0.36 0.00 -0.26 -0.34 0.00 -0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 1484.4084 1597.4269 1628.5708 Red. masses -- 32.2204 33.4298 33.8653 Frc consts -- 41.8301 50.2604 52.9198 IR Inten -- 30.1821 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.01 0.00 -0.22 0.25 0.00 0.00 0.00 0.00 0.26 2 35 0.01 0.00 -0.22 -0.25 0.00 0.00 0.00 0.00 -0.26 3 13 -0.04 0.00 0.67 0.00 0.00 0.66 0.66 0.00 0.00 4 13 -0.04 0.00 0.67 0.00 0.00 -0.66 -0.66 0.00 0.00 5 17 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 6 17 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 7 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 8 17 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 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 -- 2342.966833738.981144739.57937 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) 0.03697 0.02317 0.01827 Rotational constants (GHZ): 0.77028 0.48268 0.38078 4 imaginary frequencies ignored. Zero-point vibrational energy 49007.0 (Joules/Mol) 11.71297 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 140.31 145.53 148.09 216.72 220.59 (Kelvin) 234.12 399.61 447.42 452.37 473.31 2133.09 2135.73 2298.34 2343.15 Zero-point correction= 0.018666 (Hartree/Particle) Thermal correction to Energy= 0.027260 Thermal correction to Enthalpy= 0.028204 Thermal correction to Gibbs Free Energy= -0.018956 Sum of electronic and zero-point Energies= -7467.594407 Sum of electronic and thermal Energies= -7467.585813 Sum of electronic and thermal Enthalpies= -7467.584869 Sum of electronic and thermal Free Energies= -7467.632029 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.106 24.387 99.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.096 Vibrational 15.329 18.426 23.695 Vibration 1 0.603 1.951 3.503 Vibration 2 0.604 1.948 3.432 Vibration 3 0.605 1.947 3.398 Vibration 4 0.618 1.902 2.664 Vibration 5 0.619 1.899 2.631 Vibration 6 0.623 1.888 2.518 Vibration 7 0.679 1.715 1.548 Vibration 8 0.700 1.653 1.357 Vibration 9 0.702 1.646 1.339 Vibration 10 0.712 1.618 1.265 Q Log10(Q) Ln(Q) Total Bot 0.523827D+09 8.719188 20.076673 Total V=0 0.201763D+18 17.304841 39.845869 Vib (Bot) 0.876081D-06 -6.057456 -13.947807 Vib (Bot) 1 0.210548D+01 0.323352 0.744545 Vib (Bot) 2 0.202847D+01 0.307168 0.707280 Vib (Bot) 3 0.199274D+01 0.299450 0.689508 Vib (Bot) 4 0.134593D+01 0.129022 0.297084 Vib (Bot) 5 0.132127D+01 0.120992 0.278594 Vib (Bot) 6 0.124137D+01 0.093901 0.216215 Vib (Bot) 7 0.693045D+00 -0.159239 -0.366661 Vib (Bot) 8 0.607731D+00 -0.216289 -0.498023 Vib (Bot) 9 0.599874D+00 -0.221940 -0.511036 Vib (Bot) 10 0.568334D+00 -0.245397 -0.565047 Vib (V=0) 0.337441D+03 2.528197 5.821389 Vib (V=0) 1 0.266404D+01 0.425540 0.979843 Vib (V=0) 2 0.258918D+01 0.413162 0.951342 Vib (V=0) 3 0.255451D+01 0.407307 0.937859 Vib (V=0) 4 0.193580D+01 0.286861 0.660521 Vib (V=0) 5 0.191271D+01 0.281650 0.648522 Vib (V=0) 6 0.183828D+01 0.264412 0.608831 Vib (V=0) 7 0.135458D+01 0.131805 0.303493 Vib (V=0) 8 0.128698D+01 0.109572 0.252298 Vib (V=0) 9 0.128093D+01 0.107525 0.247585 Vib (V=0) 10 0.125697D+01 0.099325 0.228704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.230662D+07 6.362976 14.651294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 1.149299422 -1.149454550 0.000044094 2 35 -1.149359944 1.149461163 -0.000351311 3 13 0.985882186 0.986077024 0.000146491 4 13 -0.985823613 -0.986099630 0.000169515 5 17 -0.009838808 -0.009853703 -0.019610320 6 17 -0.009835584 -0.009829425 0.019604200 7 17 0.009847788 0.009850032 0.019601974 8 17 0.009828555 0.009849088 -0.019604642 ------------------------------------------------------------------- Cartesian Forces: Max 1.149461163 RMS 0.618307129 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 --- -1.11470 -0.53547 -0.50348 -0.50072 0.01307 Eigenvalues --- 0.01354 0.01558 0.03251 0.03759 0.04066 Eigenvalues --- 0.10190 0.14291 0.14298 0.15796 3.20766 Eigenvalues --- 3.21706 3.94088 4.33559 Eigenvalue 1 is -1.11D+00 should be greater than 0.000000 Eigenvector: Z3 Z4 Z2 Z1 Z8 1 0.54267 0.54264 -0.43966 -0.43962 0.07815 Z6 Z7 Z5 X6 Y7 1 0.07814 0.07814 0.07814 -0.00274 0.00274 Eigenvalue 2 is -5.35D-01 should be greater than 0.000000 Eigenvector: Z1 Z2 Y5 Y7 Y8 1 0.60497 -0.60493 -0.18324 0.18321 -0.18319 Y6 X5 X7 X6 X8 1 0.18318 0.18293 -0.18292 -0.18289 0.18287 Eigenvalue 3 is -5.03D-01 should be greater than 0.000000 Eigenvector: Z4 Z3 X7 X5 X6 1 0.68548 -0.68545 0.07912 -0.07911 0.07908 X8 Y8 Y6 Y5 Y7 1 -0.07907 -0.07835 0.07835 -0.07830 0.07830 Eigenvalue 4 is -5.01D-01 should be greater than 0.000000 Eigenvector: X1 X2 Y2 Y1 X4 1 0.31310 -0.31309 -0.31304 0.31304 0.31208 X3 Y4 Y3 X8 X6 1 -0.31207 -0.31198 0.31198 -0.16534 0.16530 Quadratic step=8.603D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.751D+00. Angle between NR and scaled steps= 35.26 degrees. Angle between quadratic step and forces= 0.21 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.27275 1.14930 0.00000 0.11408 0.11408 2.38683 Y1 1.66741 -1.14945 0.00000 -0.11408 -0.11408 1.55332 Z1 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 X2 -0.64364 -1.14936 0.00000 -0.11408 -0.11408 -0.75772 Y2 4.58361 1.14946 0.00000 0.11408 0.11408 4.69769 Z2 -0.00051 -0.00035 0.00000 -0.00003 -0.00003 -0.00054 X3 2.27264 0.98588 0.00000 0.09759 0.09759 2.37023 Y3 4.58361 0.98608 0.00000 0.09761 0.09761 4.68122 Z3 0.00000 0.00015 0.00000 0.00002 0.00001 0.00001 X4 -0.64356 -0.98582 0.00000 -0.09759 -0.09759 -0.74115 Y4 1.66741 -0.98610 0.00000 -0.09761 -0.09761 1.56980 Z4 0.00000 0.00017 0.00000 0.00002 0.00002 0.00002 X5 3.99915 -0.00984 0.00000 -0.00081 -0.00081 3.99834 Y5 6.31167 -0.00985 0.00000 -0.00081 -0.00081 6.31086 Z5 3.45704 -0.01961 0.00000 -0.00239 -0.00239 3.45465 X6 3.99984 -0.00984 0.00000 -0.00081 -0.00081 3.99903 Y6 6.31015 -0.00983 0.00000 -0.00081 -0.00081 6.30934 Z6 -3.45746 0.01960 0.00000 0.00239 0.00239 -3.45507 X7 -2.37104 0.00985 0.00000 0.00081 0.00081 -2.37023 Y7 -0.06053 0.00985 0.00000 0.00081 0.00081 -0.05972 Z7 -3.45662 0.01960 0.00000 0.00239 0.00239 -3.45422 X8 -2.36980 0.00983 0.00000 0.00081 0.00081 -2.36899 Y8 -0.05999 0.00985 0.00000 0.00081 0.00081 -0.05918 Z8 3.45751 -0.01960 0.00000 -0.00239 -0.00239 3.45512 Item Value Threshold Converged? Maximum Force 1.149461 0.000450 NO RMS Force 0.618307 0.000300 NO Maximum Displacement 0.114082 0.001800 NO RMS Displacement 0.061301 0.001200 NO Predicted change in Energy=-7.141712D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|HG 3117|23-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connec tivity||2 Bridging Br||0,1|Br,1.20268973,0.88235293,0.|Br,-0.34060027, 2.42553993,-0.00027|Al,1.20262873,2.42554293,0.|Al,-0.34055727,0.88235 293,0.|Cl,2.11625958,3.3399911,1.82938875|Cl,2.11662181,3.33918892,-1. 82960861|Cl,-1.25470281,-0.03203275,-1.82916286|Cl,-1.25404244,-0.0317 4573,1.82963616||Version=EM64W-G09RevD.01|State=1-A|HF=-7467.6130731|R MSD=1.951e-009|RMSF=6.183e-001|ZeroPoint=0.0186658|Thermal=0.0272601|D ipole=0.0000497,0.0002903,-0.0002526|DipoleDeriv=-0.1518513,-0.094188, -0.0000407,-0.09415,-0.1518044,0.0000371,-0.0000922,-0.0001074,0.15548 17,-0.1518187,-0.0942164,-0.0000033,-0.0941855,-0.1518034,-0.0000016,- 0.0000781,0.0000315,0.1554852,1.2081376,0.4928692,-0.0000896,0.4928565 ,1.2082416,0.0001855,-0.0000361,0.0002558,1.4971366,1.2081539,0.492916 2,0.0000848,0.4928917,1.2082844,-0.0000549,0.0000748,-0.0000803,1.4970 392,-0.5280816,-0.1993437,-0.2319785,-0.1993555,-0.5282774,-0.2321929, -0.2652153,-0.2654097,-0.8262225,-0.528228,-0.1993386,0.2321294,-0.199 3302,-0.5281502,0.2320355,0.2653827,0.2652811,-0.8263863,-0.5282134,-0 .1994019,-0.2320981,-0.199419,-0.5282883,-0.2321639,-0.2652897,-0.2653 232,-0.8261416,-0.5280986,-0.1992967,0.2319959,-0.1993079,-0.5282024,0 .2321553,0.2652538,0.2653521,-0.8263921|Polar=93.1286617,20.8379713,93 .1392886,0.0002638,0.0033531,107.6882824|PG=C01 [X(Al2Br2Cl4)]|NImag=4 ||1.85946603,-0.22242079,1.85993956,0.00003228,-0.00006744,-0.67130374 ,-0.20377752,0.23139004,-0.00004782,1.85958601,0.23139207,-0.20375409, 0.00005117,-0.22239245,1.85992465,-0.00003884,0.00004191,0.08220471,0. 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,0.00244912,-0.00090441,0.01766994,0.03248054,0.00168782,0.00565029,-0 .00417249,0.00564276,0.00167782,-0.00416480,-0.00211020,-0.00211222,-0 .00209440,0.02194244,0.02195297,-0.05069093,0.00062913,0.00062972,0.00 170728,0.00078847,0.00078908,-0.00040938,0.00090138,0.00090247,-0.0094 3940,-0.02948180,-0.02949012,0.06926412||-1.14929942,1.14945455,-0.000 04409,1.14935994,-1.14946116,0.00035131,-0.98588219,-0.98607702,-0.000 14649,0.98582361,0.98609963,-0.00016952,0.00983881,0.00985370,0.019610 32,0.00983558,0.00982942,-0.01960420,-0.00984779,-0.00985003,-0.019601 97,-0.00982855,-0.00984909,0.01960464|||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 2 minutes 5.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 15:27:43 2019.