Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\isomer 2\xx_al2cl4br2_2_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.06192 0.66563 0. Al -2.94623 1.88355 -0.00046 Cl -1.44153 1.2754 1.6266 Cl -1.44207 1.27471 -1.62782 Cl -3.18839 3.96385 0.0018 Cl 0.30378 -1.41396 0.00198 Br 1.85063 2.07121 -0.00129 Br -4.73523 0.47952 -0.00103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.061920 0.665635 0.000000 2 13 0 -2.946230 1.883550 -0.000460 3 17 0 -1.441533 1.275400 1.626602 4 17 0 -1.442073 1.274709 -1.627823 5 17 0 -3.188392 3.963851 0.001801 6 17 0 0.303776 -1.413955 0.001984 7 35 0 1.850628 2.071208 -0.001288 8 35 0 -4.735228 0.479524 -0.001033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245347 0.000000 3 Cl 2.297393 2.298106 0.000000 4 Cl 2.298428 2.298148 3.254425 0.000000 5 Cl 4.630632 2.094349 3.594338 3.596775 0.000000 6 Cl 2.093608 4.629911 3.594178 3.596272 6.412178 7 Br 2.274888 4.800526 3.757879 3.757912 5.382733 8 Br 4.800756 2.274160 3.759128 3.758142 3.812249 6 7 8 6 Cl 0.000000 7 Br 3.813020 0.000000 8 Br 5.383012 6.775466 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504095 0.609457 -0.000266 2 13 0 -1.504054 -0.608458 0.000194 3 17 0 0.000643 -0.000308 -1.626868 4 17 0 0.000103 0.000383 1.627557 5 17 0 -1.746216 -2.688759 -0.002067 6 17 0 1.745951 2.689047 -0.002250 7 35 0 3.292803 -0.796116 0.001022 8 35 0 -3.293052 0.795568 0.000767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239847 0.2263358 0.1891085 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 1659.2844356693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53640886 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14158338D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118590673. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.03D+02 3.19D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.09D+01 7.16D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 2.59D-01 9.68D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.84D-02 2.34D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 6.92D-05 2.05D-03. 23 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.31D-07 6.20D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 1.78D-10 2.74D-06. 4 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 2.09D-13 8.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 112.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.92614-482.92600-101.60690-101.60688-101.55275 Alpha occ. eigenvalues -- -101.55265 -61.88882 -61.88791 -56.40551 -56.40540 Alpha occ. eigenvalues -- -56.40364 -56.40357 -56.40351 -56.40347 -56.17342 Alpha occ. eigenvalues -- -56.17339 -9.52724 -9.52721 -9.47138 -9.47126 Alpha occ. eigenvalues -- -8.59767 -8.59737 -7.28604 -7.28600 -7.28517 Alpha occ. eigenvalues -- -7.28514 -7.28174 -7.28169 -7.23177 -7.23166 Alpha occ. eigenvalues -- -7.22712 -7.22701 -7.22691 -7.22679 -6.54674 Alpha occ. eigenvalues -- -6.54663 -6.53995 -6.53984 -6.53969 -6.53958 Alpha occ. eigenvalues -- -4.25029 -4.25026 -2.80494 -2.80491 -2.80402 Alpha occ. eigenvalues -- -2.80398 -2.80214 -2.80211 -2.66315 -2.66304 Alpha occ. eigenvalues -- -2.66117 -2.66106 -2.66097 -2.66086 -2.65555 Alpha occ. eigenvalues -- -2.65554 -2.65544 -2.65543 -0.90607 -0.88324 Alpha occ. eigenvalues -- -0.83380 -0.83206 -0.77767 -0.77678 -0.50717 Alpha occ. eigenvalues -- -0.50437 -0.45914 -0.42931 -0.42650 -0.40811 Alpha occ. eigenvalues -- -0.40530 -0.39691 -0.38592 -0.36866 -0.35322 Alpha occ. eigenvalues -- -0.34916 -0.34577 -0.34484 -0.32167 -0.31659 Alpha occ. eigenvalues -- -0.31652 -0.31466 Alpha virt. eigenvalues -- -0.05879 -0.04317 -0.02914 0.01667 0.02159 Alpha virt. eigenvalues -- 0.02930 0.03265 0.05066 0.08098 0.11869 Alpha virt. eigenvalues -- 0.12440 0.14861 0.15116 0.16490 0.18026 Alpha virt. eigenvalues -- 0.19135 0.26219 0.29574 0.29699 0.31244 Alpha virt. eigenvalues -- 0.31411 0.33003 0.33865 0.37082 0.37168 Alpha virt. eigenvalues -- 0.38121 0.39382 0.41163 0.42786 0.44319 Alpha virt. eigenvalues -- 0.44397 0.44453 0.44522 0.45329 0.46833 Alpha virt. eigenvalues -- 0.48340 0.49645 0.51691 0.53027 0.53422 Alpha virt. eigenvalues -- 0.53647 0.54352 0.54359 0.55395 0.56854 Alpha virt. eigenvalues -- 0.57395 0.57562 0.60322 0.61582 0.63656 Alpha virt. eigenvalues -- 0.64324 0.64595 0.64864 0.65947 0.67059 Alpha virt. eigenvalues -- 0.69643 0.70817 0.74846 0.80281 0.82068 Alpha virt. eigenvalues -- 0.84633 0.85037 0.85500 0.86191 0.86427 Alpha virt. eigenvalues -- 0.88618 0.91076 0.91272 0.94739 0.95830 Alpha virt. eigenvalues -- 0.96212 0.96874 0.99494 1.02403 1.08834 Alpha virt. eigenvalues -- 1.09441 1.09487 1.14999 1.25810 1.26341 Alpha virt. eigenvalues -- 1.67140 1.72351 2.04032 2.04712 4.20523 Alpha virt. eigenvalues -- 4.23908 4.25955 4.28242 8.73038 8.78298 Alpha virt. eigenvalues -- 75.57140 76.58278 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92614-482.92600-101.60690-101.60688-101.55275 1 1 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 2 2S 0.00002 0.00000 -0.00001 -0.00001 -0.00002 3 2PX 0.00000 0.00002 0.00001 0.00001 0.00000 4 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S -0.00019 -0.00036 -0.00003 -0.00003 0.00013 7 3PX 0.00011 0.00001 -0.00005 -0.00005 0.00000 8 3PY 0.00005 0.00000 -0.00002 -0.00002 0.00008 9 3PZ 0.00000 0.00000 -0.00006 0.00006 0.00000 10 4S 0.00095 0.00325 -0.00011 -0.00010 -0.00018 11 4PX 0.00095 0.00108 0.00003 0.00003 0.00000 12 4PY -0.00151 -0.00175 0.00001 0.00001 -0.00024 13 4PZ 0.00000 0.00000 0.00008 -0.00008 0.00000 14 5XX 0.00002 0.00001 0.00004 0.00004 -0.00006 15 5YY 0.00002 0.00000 0.00000 0.00000 0.00002 16 5ZZ 0.00004 0.00006 0.00005 0.00005 -0.00005 17 5XY 0.00002 0.00011 0.00003 0.00002 0.00001 18 5XZ 0.00000 0.00000 0.00006 -0.00006 0.00000 19 5YZ 0.00000 0.00000 0.00002 -0.00003 0.00000 20 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 21 2S 0.00001 0.00001 -0.00001 -0.00001 0.00000 22 2PX -0.00001 0.00002 -0.00001 -0.00001 0.00000 23 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 25 3S -0.00039 0.00010 -0.00003 -0.00003 0.00002 26 3PX -0.00008 -0.00008 0.00005 0.00005 0.00002 27 3PY -0.00004 -0.00003 0.00002 0.00002 0.00001 28 3PZ 0.00000 0.00000 -0.00006 0.00006 0.00000 29 4S 0.00304 -0.00149 -0.00011 -0.00010 -0.00006 30 4PX -0.00144 0.00003 -0.00003 -0.00003 -0.00007 31 4PY 0.00231 -0.00006 -0.00001 -0.00001 0.00005 32 4PZ 0.00000 0.00000 0.00008 -0.00008 0.00000 33 5XX 0.00002 0.00001 0.00004 0.00004 0.00001 34 5YY 0.00002 0.00001 0.00000 0.00000 0.00000 35 5ZZ 0.00007 0.00000 0.00005 0.00005 0.00000 36 5XY 0.00010 -0.00007 0.00003 0.00002 0.00000 37 5XZ 0.00000 0.00000 -0.00006 0.00006 0.00000 38 5YZ 0.00000 0.00000 -0.00002 0.00003 0.00000 39 3 Cl 1S 0.00000 0.00000 0.99583 -0.01791 -0.00001 40 2S 0.00003 0.00001 0.01517 -0.00027 0.00000 41 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 43 2PZ 0.00001 0.00001 0.00004 0.00000 0.00000 44 3S 0.00011 0.00005 -0.02104 0.00038 -0.00001 45 3PX -0.00003 0.00008 0.00000 0.00000 0.00001 46 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 47 3PZ -0.00007 -0.00003 -0.00004 -0.00001 0.00001 48 4S -0.00077 -0.00034 0.00169 -0.00003 0.00002 49 4PX 0.00025 -0.00056 0.00000 0.00000 -0.00001 50 4PY -0.00006 0.00014 0.00000 0.00000 0.00000 51 4PZ -0.00002 -0.00001 -0.00001 0.00001 -0.00001 52 5XX -0.00001 0.00000 0.00754 -0.00013 0.00001 53 5YY 0.00007 0.00003 0.00756 -0.00013 0.00000 54 5ZZ 0.00003 0.00002 0.00753 -0.00015 0.00001 55 5XY 0.00002 0.00001 -0.00001 0.00000 0.00000 56 5XZ 0.00001 -0.00003 0.00000 0.00000 0.00000 57 5YZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.01791 0.99583 -0.00001 59 2S 0.00003 0.00001 0.00027 0.01517 0.00000 60 2PX 0.00001 -0.00001 0.00000 0.00000 0.00000 61 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 62 2PZ -0.00001 -0.00001 0.00000 -0.00004 0.00000 63 3S 0.00011 0.00005 -0.00038 -0.02104 -0.00001 64 3PX -0.00003 0.00008 0.00000 0.00000 0.00001 65 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 66 3PZ 0.00007 0.00003 0.00001 0.00004 -0.00001 67 4S -0.00077 -0.00034 0.00003 0.00169 0.00002 68 4PX 0.00024 -0.00056 0.00000 0.00000 -0.00001 69 4PY -0.00006 0.00014 0.00000 0.00000 0.00000 70 4PZ 0.00002 0.00001 -0.00001 0.00001 0.00001 71 5XX -0.00001 0.00000 0.00014 0.00754 0.00001 72 5YY 0.00007 0.00003 0.00014 0.00756 0.00000 73 5ZZ 0.00003 0.00002 0.00012 0.00753 0.00001 74 5XY 0.00002 0.00001 0.00000 -0.00001 0.00000 75 5XZ -0.00001 0.00003 0.00000 0.00000 0.00000 76 5YZ 0.00001 -0.00001 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00001 0.00028 78 2S -0.00002 -0.00002 0.00000 0.00000 0.00000 79 2PX 0.00002 -0.00001 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 83 3PX -0.00009 0.00006 0.00000 0.00000 0.00000 84 3PY 0.00001 0.00000 0.00001 0.00001 0.00000 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4S 0.00042 0.00042 0.00002 0.00002 0.00005 87 4PX 0.00038 -0.00013 -0.00001 -0.00001 0.00001 88 4PY -0.00017 0.00013 0.00000 0.00000 0.00001 89 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XX -0.00004 -0.00004 0.00001 0.00001 0.00000 91 5YY -0.00009 -0.00002 0.00001 0.00001 0.00000 92 5ZZ 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-0.08650 -0.11486 164 11YY 0.59208 -0.72942 -1.22965 -0.08287 -0.11993 165 11ZZ 0.59236 -0.72989 -1.23104 -0.08101 -0.12155 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00183 -0.01037 -0.05354 -0.01174 -0.08586 170 12YY 0.00183 -0.01035 -0.05341 -0.01514 -0.08441 171 12ZZ 0.00182 -0.01025 -0.05280 -0.01824 -0.08323 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30224 152 7PY 0.00000 2.30345 153 7PZ 0.00000 0.00000 2.30489 154 8PX -0.30759 0.00000 0.00000 2.44543 155 8PY 0.00000 -0.30886 0.00000 0.00000 2.45558 156 8PZ 0.00000 0.00000 -0.31039 0.00000 0.00000 157 9PX 0.00145 0.00000 0.00000 -0.10864 0.00000 158 9PY 0.00000 0.00167 0.00000 0.00000 -0.11570 159 9PZ 0.00000 0.00000 0.00190 0.00000 0.00000 160 10PX 0.00076 0.00000 0.00000 -0.03075 0.00000 161 10PY 0.00000 0.00079 0.00000 0.00000 -0.03398 162 10PZ 0.00000 0.00000 0.00087 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.46806 157 9PX 0.00000 0.63454 158 9PY 0.00000 0.00000 0.66774 159 9PZ -0.12391 0.00000 0.00000 0.70502 160 10PX 0.00000 0.30031 0.00000 0.00000 0.33514 161 10PY 0.00000 0.00000 0.33844 0.00000 0.00000 162 10PZ -0.03891 0.00000 0.00000 0.39171 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.40197 162 10PZ 0.00000 0.50084 163 11XX 0.00000 0.00000 2.71332 164 11YY 0.00000 0.00000 -0.08649 2.71403 165 11ZZ 0.00000 0.00000 -0.08644 -0.08641 2.71502 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05486 0.01422 0.01435 170 12YY 0.00000 0.00000 0.01403 0.05546 0.01441 171 12ZZ 0.00000 0.00000 0.01394 0.01420 0.05534 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98209 167 11XZ 0.00000 1.98239 168 11YZ 0.00000 0.00000 1.98253 169 12XX 0.00000 0.00000 0.00000 0.08663 170 12YY 0.00000 0.00000 0.00000 0.02708 0.08435 171 12ZZ 0.00000 0.00000 0.00000 0.02683 0.02676 172 12XY 0.00864 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00834 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00828 0.00000 0.00000 171 172 173 174 171 12ZZ 0.08097 172 12XY 0.00000 0.00306 173 12XZ 0.00000 0.00000 0.00236 174 12YZ 0.00000 0.00000 0.00000 0.00175 Gross orbital populations: 1 1 1 Al 1S 1.99884 2 2S 1.99024 3 2PX 1.98752 4 2PY 1.98847 5 2PZ 1.98735 6 3S 0.87270 7 3PX 0.42349 8 3PY 0.48718 9 3PZ 0.32421 10 4S -0.04125 11 4PX 0.08742 12 4PY 0.05244 13 4PZ 0.06803 14 5XX 0.01941 15 5YY 0.05672 16 5ZZ -0.01415 17 5XY 0.07876 18 5XZ 0.07041 19 5YZ 0.05134 20 2 Al 1S 1.99884 21 2S 1.99024 22 2PX 1.98752 23 2PY 1.98847 24 2PZ 1.98735 25 3S 0.87267 26 3PX 0.42360 27 3PY 0.48700 28 3PZ 0.32414 29 4S -0.04123 30 4PX 0.08744 31 4PY 0.05243 32 4PZ 0.06804 33 5XX 0.01949 34 5YY 0.05666 35 5ZZ -0.01417 36 5XY 0.07871 37 5XZ 0.07044 38 5YZ 0.05126 39 3 Cl 1S 1.99865 40 2S 1.98851 41 2PX 1.99034 42 2PY 1.99175 43 2PZ 1.99086 44 3S 1.45680 45 3PX 1.18809 46 3PY 1.28868 47 3PZ 1.20489 48 4S 0.53730 49 4PX 0.47404 50 4PY 0.59566 51 4PZ 0.47815 52 5XX -0.00657 53 5YY -0.02108 54 5ZZ -0.00675 55 5XY 0.00082 56 5XZ 0.00633 57 5YZ 0.00240 58 4 Cl 1S 1.99865 59 2S 1.98851 60 2PX 1.99034 61 2PY 1.99175 62 2PZ 1.99086 63 3S 1.45681 64 3PX 1.18811 65 3PY 1.28856 66 3PZ 1.20482 67 4S 0.53746 68 4PX 0.47430 69 4PY 0.59579 70 4PZ 0.47831 71 5XX -0.00659 72 5YY -0.02108 73 5ZZ -0.00676 74 5XY 0.00082 75 5XZ 0.00632 76 5YZ 0.00240 77 5 Cl 1S 1.99864 78 2S 1.98842 79 2PX 1.99163 80 2PY 1.99001 81 2PZ 1.99172 82 3S 1.45781 83 3PX 1.26854 84 3PY 1.11762 85 3PZ 1.25884 86 4S 0.53648 87 4PX 0.60970 88 4PY 0.37751 89 4PZ 0.63686 90 5XX -0.02078 91 5YY 0.00262 92 5ZZ -0.02038 93 5XY 0.00233 94 5XZ 0.00008 95 5YZ 0.00203 96 6 Cl 1S 1.99864 97 2S 1.98842 98 2PX 1.99163 99 2PY 1.99001 100 2PZ 1.99172 101 3S 1.45780 102 3PX 1.26853 103 3PY 1.11776 104 3PZ 1.25886 105 4S 0.53632 106 4PX 0.60959 107 4PY 0.37721 108 4PZ 0.63672 109 5XX -0.02077 110 5YY 0.00263 111 5ZZ -0.02038 112 5XY 0.00233 113 5XZ 0.00008 114 5YZ 0.00204 115 7 Br 1S 2.00284 116 2S 2.19034 117 3S 0.73359 118 4S 1.66364 119 5S 1.19505 120 6S 0.72186 121 7PX 1.99694 122 7PY 1.99710 123 7PZ 1.99728 124 8PX 1.99276 125 8PY 1.99317 126 8PZ 1.99369 127 9PX 0.91645 128 9PY 0.95266 129 9PZ 0.99598 130 10PX 0.70624 131 10PY 0.78371 132 10PZ 0.89937 133 11XX 1.05584 134 11YY 1.05635 135 11ZZ 1.05662 136 11XY 1.99040 137 11XZ 1.99069 138 11YZ 1.99078 139 12XX 0.09415 140 12YY 0.08326 141 12ZZ 0.07062 142 12XY 0.01801 143 12XZ 0.01233 144 12YZ 0.01094 145 8 Br 1S 2.00284 146 2S 2.19035 147 3S 0.73358 148 4S 1.66364 149 5S 1.19511 150 6S 0.72161 151 7PX 1.99694 152 7PY 1.99710 153 7PZ 1.99728 154 8PX 1.99276 155 8PY 1.99318 156 8PZ 1.99369 157 9PX 0.91636 158 9PY 0.95290 159 9PZ 0.99599 160 10PX 0.70585 161 10PY 0.78371 162 10PZ 0.89922 163 11XX 1.05584 164 11YY 1.05635 165 11ZZ 1.05662 166 11XY 1.99040 167 11XZ 1.99069 168 11YZ 1.99078 169 12XX 0.09421 170 12YY 0.08326 171 12ZZ 0.07064 172 12XY 0.01801 173 12XZ 0.01234 174 12YZ 0.01094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.271857 -0.033674 0.196677 0.196355 -0.003878 0.414522 2 Al -0.033674 11.271708 0.196449 0.196523 0.414339 -0.003872 3 Cl 0.196677 0.196449 16.888682 -0.050138 -0.018399 -0.018398 4 Cl 0.196355 0.196523 -0.050138 16.889276 -0.018293 -0.018306 5 Cl -0.003878 0.414339 -0.018399 -0.018293 16.833564 -0.000003 6 Cl 0.414522 -0.003872 -0.018398 -0.018306 -0.000003 16.832830 7 Br 0.451304 -0.004024 -0.018034 -0.018036 -0.000006 -0.017609 8 Br -0.004022 0.451471 -0.017973 -0.018020 -0.017649 -0.000006 7 8 1 Al 0.451304 -0.004022 2 Al -0.004024 0.451471 3 Cl -0.018034 -0.017973 4 Cl -0.018036 -0.018020 5 Cl -0.000006 -0.017649 6 Cl -0.017609 -0.000006 7 Br 34.769078 -0.000002 8 Br -0.000002 34.768405 Mulliken charges: 1 1 Al 0.510857 2 Al 0.511079 3 Cl -0.158867 4 Cl -0.159361 5 Cl -0.189676 6 Cl -0.189157 7 Br -0.162672 8 Br -0.162203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.510857 2 Al 0.511079 3 Cl -0.158867 4 Cl -0.159361 5 Cl -0.189676 6 Cl -0.189157 7 Br -0.162672 8 Br -0.162203 APT charges: 1 1 Al 1.779238 2 Al 1.779245 3 Cl -0.709790 4 Cl -0.709939 5 Cl -0.578644 6 Cl -0.578548 7 Br -0.490861 8 Br -0.490701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.779238 2 Al 1.779245 3 Cl -0.709790 4 Cl -0.709939 5 Cl -0.578644 6 Cl -0.578548 7 Br -0.490861 8 Br -0.490701 Electronic spatial extent (au): = 4940.9177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.0077 Z= 0.0016 Tot= 0.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.2397 YY= -119.8963 ZZ= -108.9155 XY= -2.6482 XZ= -0.0016 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5559 YY= -4.2125 ZZ= 6.7683 XY= -2.6482 XZ= -0.0016 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0758 YYY= 0.0238 ZZZ= 0.0331 XYY= 0.0215 XXY= 0.0351 XXZ= 0.0216 XZZ= -0.0037 YZZ= -0.0011 YYZ= 0.0303 XYZ= 0.0166 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3324.1552 YYYY= -1455.7233 ZZZZ= -520.2584 XXXY= -186.2659 XXXZ= 0.0183 YYYX= -176.4895 YYYZ= 0.0024 ZZZX= 0.0182 ZZZY= 0.0008 XXYY= -798.0953 XXZZ= -630.8990 YYZZ= -328.8239 XXYZ= -0.0069 YYXZ= 0.0129 ZZXY= -39.7418 N-N= 1.659284435669D+03 E-N=-2.111460011836D+04 KE= 7.430190465064D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.926139 583.724390 2 O -482.925998 583.706847 3 O -101.606898 136.906429 4 O -101.606884 136.906433 5 O -101.552752 136.906801 6 O -101.552650 136.906802 7 O -61.888822 119.423031 8 O -61.887915 119.471069 9 O -56.405511 117.128531 10 O -56.405403 117.128742 11 O -56.403643 117.137923 12 O -56.403574 117.143609 13 O -56.403507 117.140083 14 O -56.403468 117.143694 15 O -56.173419 79.150442 16 O -56.173386 79.150584 17 O -9.527240 21.541789 18 O -9.527206 21.542187 19 O -9.471376 21.543924 20 O -9.471261 21.543968 21 O -8.597669 27.593543 22 O -8.597373 27.600558 23 O -7.286038 20.532206 24 O -7.286003 20.535368 25 O -7.285170 20.541446 26 O -7.285145 20.541699 27 O -7.281736 20.545559 28 O -7.281695 20.550209 29 O -7.231771 20.537686 30 O -7.231659 20.537716 31 O -7.227123 20.549548 32 O -7.227009 20.549569 33 O -7.226905 20.547344 34 O -7.226790 20.547471 35 O -6.546741 26.130992 36 O -6.546632 26.131014 37 O -6.539950 26.145768 38 O -6.539839 26.145778 39 O -6.539691 26.143825 40 O -6.539582 26.143909 41 O -4.250286 10.773909 42 O -4.250263 10.773996 43 O -2.804938 9.816505 44 O -2.804914 9.816502 45 O -2.804017 9.808423 46 O -2.803977 9.808508 47 O -2.802138 9.808655 48 O -2.802113 9.809064 49 O -2.663147 21.385954 50 O -2.663037 21.385975 51 O -2.661170 21.395452 52 O -2.661061 21.395464 53 O -2.660968 21.395088 54 O -2.660859 21.395101 55 O -2.655549 21.403348 56 O -2.655543 21.403299 57 O -2.655439 21.403351 58 O -2.655433 21.403301 59 O -0.906067 2.900095 60 O -0.883236 3.165743 61 O -0.833801 3.064023 62 O -0.832064 3.102991 63 O -0.777667 3.750517 64 O -0.776783 3.773970 65 O -0.507173 2.034514 66 O -0.504368 2.141703 67 O -0.459144 2.099909 68 O -0.429311 2.074295 69 O -0.426499 2.238190 70 O -0.408115 2.473614 71 O -0.405295 2.336358 72 O -0.396915 2.274300 73 O -0.385921 2.362964 74 O -0.368660 2.492286 75 O -0.353218 2.178846 76 O -0.349159 2.234636 77 O -0.345775 2.301673 78 O -0.344840 2.324044 79 O -0.321672 2.330068 80 O -0.316591 2.422706 81 O -0.316516 2.400526 82 O -0.314656 2.436878 83 V -0.058790 2.425431 84 V -0.043167 2.683611 85 V -0.029138 1.496844 86 V 0.016665 1.258693 87 V 0.021587 1.652043 88 V 0.029300 1.633191 89 V 0.032652 1.500128 90 V 0.050660 1.358348 91 V 0.080978 1.144194 92 V 0.118686 1.099847 93 V 0.124401 1.382963 94 V 0.148608 1.217410 95 V 0.151161 1.466853 96 V 0.164904 1.543564 97 V 0.180261 1.530634 98 V 0.191346 1.141483 99 V 0.262195 1.504803 100 V 0.295735 2.066499 101 V 0.296995 1.585192 102 V 0.312439 1.882925 103 V 0.314110 1.807063 104 V 0.330028 1.780254 105 V 0.338654 1.828664 106 V 0.370822 1.516854 107 V 0.371681 2.063473 108 V 0.381211 1.716861 109 V 0.393823 2.422294 110 V 0.411634 2.115639 111 V 0.427859 2.186619 112 V 0.443187 2.295440 113 V 0.443968 2.239829 114 V 0.444533 2.210584 115 V 0.445224 2.158136 116 V 0.453293 1.964252 117 V 0.468329 2.943953 118 V 0.483405 2.703547 119 V 0.496453 2.312379 120 V 0.516912 2.162204 121 V 0.530271 2.585060 122 V 0.534225 2.826196 123 V 0.536465 2.871768 124 V 0.543518 2.218787 125 V 0.543593 2.464570 126 V 0.553955 2.447545 127 V 0.568542 2.733498 128 V 0.573949 2.431058 129 V 0.575624 3.118238 130 V 0.603218 2.468907 131 V 0.615817 3.022834 132 V 0.636560 3.294538 133 V 0.643237 2.812421 134 V 0.645949 3.200835 135 V 0.648640 3.157974 136 V 0.659473 2.712452 137 V 0.670594 2.692666 138 V 0.696429 2.992601 139 V 0.708168 2.886850 140 V 0.748463 2.627359 141 V 0.802814 2.689249 142 V 0.820684 2.644623 143 V 0.846327 2.737899 144 V 0.850373 2.626221 145 V 0.854999 2.639379 146 V 0.861908 2.641385 147 V 0.864268 2.648804 148 V 0.886177 2.828046 149 V 0.910764 2.728472 150 V 0.912721 2.770721 151 V 0.947389 3.053594 152 V 0.958304 2.662727 153 V 0.962122 2.676409 154 V 0.968737 2.990423 155 V 0.994935 2.854536 156 V 1.024030 2.847682 157 V 1.088344 3.109844 158 V 1.094411 2.790965 159 V 1.094865 3.167689 160 V 1.149988 2.935626 161 V 1.258103 3.173256 162 V 1.263413 3.167722 163 V 1.671400 6.581475 164 V 1.723514 6.596954 165 V 2.040317 6.197131 166 V 2.047119 6.090588 167 V 4.205230 14.881307 168 V 4.239082 14.797366 169 V 4.259548 14.856821 170 V 4.282415 14.805572 171 V 8.730378 33.714477 172 V 8.782976 33.871173 173 V 75.571403 346.837400 174 V 76.582777 350.775307 Total kinetic energy from orbitals= 7.430190465064D+03 Exact polarizability: 130.803 -3.608 118.863 0.000 0.002 87.286 Approx polarizability: 174.214 -13.206 178.736 0.001 0.005 136.282 ******************************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: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47342 2 Al 1 S Cor( 2S) 1.99946 -4.91614 3 Al 1 S Val( 3S) 0.62696 -0.22631 4 Al 1 S Ryd( 4S) 0.00104 0.15490 5 Al 1 S Ryd( 5S) 0.00002 1.97921 6 Al 1 px Cor( 2p) 1.99993 -2.80093 7 Al 1 px Val( 3p) 0.32783 -0.05361 8 Al 1 px Ryd( 4p) 0.00585 0.16521 9 Al 1 py Cor( 2p) 1.99995 -2.79870 10 Al 1 py Val( 3p) 0.33486 -0.03574 11 Al 1 py Ryd( 4p) 0.00747 0.17591 12 Al 1 pz Cor( 2p) 1.99992 -2.80298 13 Al 1 pz Val( 3p) 0.29481 -0.06075 14 Al 1 pz Ryd( 4p) 0.00442 0.14559 15 Al 1 dxy Ryd( 3d) 0.01314 0.62780 16 Al 1 dxz Ryd( 3d) 0.01046 0.58514 17 Al 1 dyz Ryd( 3d) 0.00937 0.49553 18 Al 1 dx2y2 Ryd( 3d) 0.01345 0.61899 19 Al 1 dz2 Ryd( 3d) 0.00510 0.55244 20 Al 2 S Cor( 1S) 2.00000 -55.47352 21 Al 2 S Cor( 2S) 1.99946 -4.91610 22 Al 2 S Val( 3S) 0.62701 -0.22636 23 Al 2 S Ryd( 4S) 0.00104 0.15482 24 Al 2 S Ryd( 5S) 0.00002 1.97921 25 Al 2 px Cor( 2p) 1.99993 -2.80095 26 Al 2 px Val( 3p) 0.32777 -0.05358 27 Al 2 px Ryd( 4p) 0.00586 0.16524 28 Al 2 py Cor( 2p) 1.99995 -2.79873 29 Al 2 py Val( 3p) 0.33485 -0.03584 30 Al 2 py Ryd( 4p) 0.00746 0.17587 31 Al 2 pz Cor( 2p) 1.99992 -2.80301 32 Al 2 pz Val( 3p) 0.29481 -0.06078 33 Al 2 pz Ryd( 4p) 0.00442 0.14560 34 Al 2 dxy Ryd( 3d) 0.01314 0.62780 35 Al 2 dxz Ryd( 3d) 0.01047 0.58517 36 Al 2 dyz Ryd( 3d) 0.00936 0.49540 37 Al 2 dx2y2 Ryd( 3d) 0.01345 0.61889 38 Al 2 dz2 Ryd( 3d) 0.00510 0.55241 39 Cl 3 S Cor( 1S) 2.00000 -100.47680 40 Cl 3 S Cor( 2S) 1.99979 -10.32127 41 Cl 3 S Val( 3S) 1.86776 -1.12627 42 Cl 3 S Ryd( 4S) 0.00165 0.70385 43 Cl 3 S Ryd( 5S) 0.00001 4.19268 44 Cl 3 px Cor( 2p) 1.99994 -7.28066 45 Cl 3 px Val( 3p) 1.78948 -0.40832 46 Cl 3 px Ryd( 4p) 0.00019 0.64925 47 Cl 3 py Cor( 2p) 1.99998 -7.27784 48 Cl 3 py Val( 3p) 1.92593 -0.39553 49 Cl 3 py Ryd( 4p) 0.00027 0.52988 50 Cl 3 pz Cor( 2p) 1.99997 -7.28054 51 Cl 3 pz Val( 3p) 1.84025 -0.41927 52 Cl 3 pz Ryd( 4p) 0.00033 0.53296 53 Cl 3 dxy Ryd( 3d) 0.00045 0.83033 54 Cl 3 dxz Ryd( 3d) 0.00399 0.91226 55 Cl 3 dyz Ryd( 3d) 0.00178 0.82440 56 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.83277 57 Cl 3 dz2 Ryd( 3d) 0.00241 0.82559 58 Cl 4 S Cor( 1S) 2.00000 -100.47677 59 Cl 4 S Cor( 2S) 1.99979 -10.32136 60 Cl 4 S Val( 3S) 1.86786 -1.12618 61 Cl 4 S Ryd( 4S) 0.00165 0.70401 62 Cl 4 S Ryd( 5S) 0.00001 4.19269 63 Cl 4 px Cor( 2p) 1.99994 -7.28064 64 Cl 4 px Val( 3p) 1.78956 -0.40824 65 Cl 4 px Ryd( 4p) 0.00019 0.64905 66 Cl 4 py Cor( 2p) 1.99998 -7.27782 67 Cl 4 py Val( 3p) 1.92589 -0.39549 68 Cl 4 py Ryd( 4p) 0.00027 0.52998 69 Cl 4 pz Cor( 2p) 1.99997 -7.28052 70 Cl 4 pz Val( 3p) 1.84021 -0.41920 71 Cl 4 pz Ryd( 4p) 0.00033 0.53304 72 Cl 4 dxy Ryd( 3d) 0.00045 0.83028 73 Cl 4 dxz Ryd( 3d) 0.00399 0.91211 74 Cl 4 dyz Ryd( 3d) 0.00178 0.82438 75 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.83273 76 Cl 4 dz2 Ryd( 3d) 0.00241 0.82561 77 Cl 5 S Cor( 1S) 2.00000 -100.45161 78 Cl 5 S Cor( 2S) 1.99978 -10.22369 79 Cl 5 S Val( 3S) 1.88730 -1.09141 80 Cl 5 S Ryd( 4S) 0.00048 0.68589 81 Cl 5 S Ryd( 5S) 0.00001 4.24519 82 Cl 5 px Cor( 2p) 1.99998 -7.22300 83 Cl 5 px Val( 3p) 1.92786 -0.33896 84 Cl 5 px Ryd( 4p) 0.00033 0.59965 85 Cl 5 py Cor( 2p) 1.99994 -7.22729 86 Cl 5 py Val( 3p) 1.74497 -0.37286 87 Cl 5 py Ryd( 4p) 0.00132 0.50316 88 Cl 5 pz Cor( 2p) 1.99999 -7.22317 89 Cl 5 pz Val( 3p) 1.92369 -0.33992 90 Cl 5 pz Ryd( 4p) 0.00050 0.50855 91 Cl 5 dxy Ryd( 3d) 0.00178 0.88447 92 Cl 5 dxz Ryd( 3d) 0.00004 0.85479 93 Cl 5 dyz Ryd( 3d) 0.00158 0.87154 94 Cl 5 dx2y2 Ryd( 3d) 0.00357 0.97973 95 Cl 5 dz2 Ryd( 3d) 0.00119 0.89844 96 Cl 6 S Cor( 1S) 2.00000 -100.45145 97 Cl 6 S Cor( 2S) 1.99978 -10.22389 98 Cl 6 S Val( 3S) 1.88718 -1.09163 99 Cl 6 S Ryd( 4S) 0.00048 0.68583 100 Cl 6 S Ryd( 5S) 0.00001 4.24520 101 Cl 6 px Cor( 2p) 1.99998 -7.22311 102 Cl 6 px Val( 3p) 1.92777 -0.33909 103 Cl 6 px Ryd( 4p) 0.00033 0.59957 104 Cl 6 py Cor( 2p) 1.99994 -7.22740 105 Cl 6 py Val( 3p) 1.74508 -0.37305 106 Cl 6 py Ryd( 4p) 0.00132 0.50304 107 Cl 6 pz Cor( 2p) 1.99999 -7.22328 108 Cl 6 pz Val( 3p) 1.92361 -0.34005 109 Cl 6 pz Ryd( 4p) 0.00050 0.50852 110 Cl 6 dxy Ryd( 3d) 0.00179 0.88441 111 Cl 6 dxz Ryd( 3d) 0.00004 0.85466 112 Cl 6 dyz Ryd( 3d) 0.00158 0.87149 113 Cl 6 dx2y2 Ryd( 3d) 0.00357 0.97979 114 Cl 6 dz2 Ryd( 3d) 0.00119 0.89838 115 Br 7 S Cor( 1S) 2.00000 -476.57867 116 Br 7 S Cor( 2S) 1.99993 -68.01587 117 Br 7 S Cor( 3S) 1.99981 -8.37343 118 Br 7 S Val( 4S) 1.89293 -1.13296 119 Br 7 S Ryd( 5S) 0.00047 0.79376 120 Br 7 S Ryd( 6S) 0.00012 23.56460 121 Br 7 S Ryd( 8S) 0.00000 38.42279 122 Br 7 S Ryd( 7S) 0.00000 23.73228 123 Br 7 px Cor( 2p) 1.99999 -55.08219 124 Br 7 px Cor( 3p) 1.99993 -7.86055 125 Br 7 px Val( 4p) 1.76449 -0.32662 126 Br 7 px Ryd( 5p) 0.00048 0.84776 127 Br 7 py Cor( 2p) 1.99999 -55.08164 128 Br 7 py Cor( 3p) 1.99995 -7.85903 129 Br 7 py Val( 4p) 1.83009 -0.32059 130 Br 7 py Ryd( 5p) 0.00041 0.67692 131 Br 7 pz Cor( 2p) 2.00000 -55.08090 132 Br 7 pz Cor( 3p) 1.99999 -7.85711 133 Br 7 pz Val( 4p) 1.91665 -0.31229 134 Br 7 pz Ryd( 5p) 0.00024 0.55449 135 Br 7 dxy Cor( 3d) 1.99996 -2.66096 136 Br 7 dxy Ryd( 4d) 0.00413 0.64378 137 Br 7 dxz Cor( 3d) 1.99999 -2.65897 138 Br 7 dxz Ryd( 4d) 0.00203 0.47971 139 Br 7 dyz Cor( 3d) 1.99999 -2.65751 140 Br 7 dyz Ryd( 4d) 0.00120 0.47386 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66084 142 Br 7 dx2y2 Ryd( 4d) 0.00312 0.52226 143 Br 7 dz2 Cor( 3d) 1.99999 -2.65742 144 Br 7 dz2 Ryd( 4d) 0.00129 0.52339 145 Br 8 S Cor( 1S) 2.00000 -476.57874 146 Br 8 S Cor( 2S) 1.99993 -68.01325 147 Br 8 S Cor( 3S) 1.99980 -8.37602 148 Br 8 S Val( 4S) 1.89282 -1.13327 149 Br 8 S Ryd( 5S) 0.00047 0.78990 150 Br 8 S Ryd( 6S) 0.00012 23.55514 151 Br 8 S Ryd( 8S) 0.00000 38.45467 152 Br 8 S Ryd( 7S) 0.00000 23.71486 153 Br 8 px Cor( 2p) 1.99999 -55.08289 154 Br 8 px Cor( 3p) 1.99993 -7.86007 155 Br 8 px Val( 4p) 1.76426 -0.32678 156 Br 8 px Ryd( 5p) 0.00048 0.84771 157 Br 8 py Cor( 2p) 1.99999 -55.08233 158 Br 8 py Cor( 3p) 1.99995 -7.85854 159 Br 8 py Val( 4p) 1.83034 -0.32071 160 Br 8 py Ryd( 5p) 0.00041 0.67671 161 Br 8 pz Cor( 2p) 2.00000 -55.08160 162 Br 8 pz Cor( 3p) 1.99999 -7.85662 163 Br 8 pz Val( 4p) 1.91654 -0.31239 164 Br 8 pz Ryd( 5p) 0.00024 0.55447 165 Br 8 dxy Cor( 3d) 1.99996 -2.66107 166 Br 8 dxy Ryd( 4d) 0.00413 0.64382 167 Br 8 dxz Cor( 3d) 1.99999 -2.65909 168 Br 8 dxz Ryd( 4d) 0.00203 0.47969 169 Br 8 dyz Cor( 3d) 1.99999 -2.65761 170 Br 8 dyz Ryd( 4d) 0.00120 0.47377 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.66095 172 Br 8 dx2y2 Ryd( 4d) 0.00313 0.52232 173 Br 8 dz2 Cor( 3d) 1.99999 -2.65753 174 Br 8 dz2 Ryd( 4d) 0.00129 0.52336 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.34598 9.99926 1.58445 0.07031 11.65402 Al 2 1.34600 9.99926 1.58444 0.07031 11.65400 Cl 3 -0.43466 9.99969 7.42341 0.01156 17.43466 Cl 4 -0.43475 9.99969 7.42351 0.01155 17.43475 Cl 5 -0.49430 9.99969 7.48382 0.01079 17.49430 Cl 6 -0.49415 9.99969 7.48364 0.01081 17.49415 Br 7 -0.41715 27.99950 7.40416 0.01349 35.41715 Br 8 -0.41697 27.99950 7.40396 0.01351 35.41697 ======================================================================= * Total * 0.00000 115.99627 47.79140 0.21233 164.00000 Natural Population -------------------------------------------------------- Core 115.99627 ( 99.9968% of 116) Valence 47.79140 ( 99.5654% of 48) Natural Minimal Basis 163.78767 ( 99.8705% of 164) Natural Rydberg Basis 0.21233 ( 0.1295% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.96)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.96)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.89)4p( 5.51)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.97635 1.02365 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99625 ( 99.997% of 116) Valence Lewis 46.98010 ( 97.875% of 48) ================== ============================ Total Lewis 162.97635 ( 99.376% of 164) ----------------------------------------------------- Valence non-Lewis 0.84322 ( 0.514% of 164) Rydberg non-Lewis 0.18043 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.02365 ( 0.624% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96781) BD ( 1)Al 1 -Cl 3 ( 11.95%) 0.3456*Al 1 s( 20.09%)p 3.81( 76.56%)d 0.17( 3.36%) 0.0000 -0.0010 0.4480 0.0114 -0.0015 0.0002 -0.4972 -0.0156 0.0001 -0.2058 -0.0055 -0.0002 -0.6880 -0.0488 0.0570 0.1435 0.0590 0.0611 0.0501 ( 88.05%) 0.9384*Cl 3 s( 22.67%)p 3.40( 77.15%)d 0.01( 0.18%) 0.0000 -0.0002 0.4760 0.0119 -0.0008 0.0000 0.6560 0.0015 0.0000 0.2613 0.0004 0.0000 0.5224 -0.0036 0.0084 0.0328 0.0132 0.0087 0.0195 2. (1.96779) BD ( 1)Al 1 -Cl 4 ( 11.94%) 0.3455*Al 1 s( 20.07%)p 3.81( 76.57%)d 0.17( 3.35%) 0.0000 0.0010 -0.4479 -0.0115 0.0015 -0.0002 0.4973 0.0156 -0.0001 0.2050 0.0054 -0.0002 -0.6883 -0.0487 -0.0568 0.1435 0.0588 -0.0611 -0.0502 ( 88.06%) 0.9384*Cl 4 s( 22.64%)p 3.41( 77.18%)d 0.01( 0.18%) 0.0000 0.0002 -0.4757 -0.0119 0.0008 0.0000 -0.6561 -0.0015 0.0000 -0.2613 -0.0004 0.0000 0.5226 -0.0035 -0.0084 0.0328 0.0131 -0.0087 -0.0195 3. (1.97631) BD ( 1)Al 1 -Cl 6 ( 17.11%) 0.4136*Al 1 s( 29.82%)p 2.26( 67.48%)d 0.09( 2.71%) 0.0000 0.0001 -0.5459 0.0132 0.0007 0.0000 -0.1340 -0.0074 0.0000 -0.8089 -0.0498 0.0000 0.0004 0.0000 -0.0230 0.0001 0.0002 0.1464 0.0714 ( 82.89%) 0.9104*Cl 6 s( 28.94%)p 2.45( 70.79%)d 0.01( 0.27%) 0.0000 0.0000 -0.5379 -0.0072 0.0017 0.0000 0.1035 -0.0005 0.0000 0.8346 -0.0254 0.0000 -0.0011 0.0000 -0.0114 0.0000 0.0001 0.0434 0.0254 4. (1.96979) BD ( 1)Al 1 -Br 7 ( 20.32%) 0.4508*Al 1 s( 29.96%)p 2.27( 68.12%)d 0.06( 1.92%) 0.0000 0.0001 -0.5473 -0.0015 -0.0022 -0.0001 -0.6716 -0.0453 0.0000 0.4764 0.0349 0.0000 -0.0004 0.0000 0.1250 -0.0001 0.0001 -0.0212 0.0556 ( 79.68%) 0.8926*Br 7 s( 22.48%)p 3.43( 77.20%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 -0.4740 -0.0096 0.0054 0.0003 0.0000 0.0000 0.0000 0.6950 0.0132 0.0000 0.0000 -0.5372 -0.0129 0.0000 0.0000 0.0004 0.0000 0.0000 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0273 5. (1.96778) BD ( 1)Al 2 -Cl 3 ( 11.94%) 0.3455*Al 2 s( 20.07%)p 3.81( 76.57%)d 0.17( 3.35%) 0.0000 -0.0010 0.4479 0.0114 -0.0014 -0.0002 0.4974 0.0156 -0.0001 0.2055 0.0054 -0.0002 -0.6881 -0.0487 0.0569 -0.1435 -0.0589 0.0612 0.0501 ( 88.06%) 0.9384*Cl 3 s( 22.65%)p 3.41( 77.17%)d 0.01( 0.18%) 0.0000 -0.0002 0.4757 0.0119 -0.0008 0.0000 -0.6565 -0.0015 0.0000 -0.2605 -0.0004 0.0000 0.5224 -0.0035 0.0084 -0.0328 -0.0131 0.0087 0.0195 6. (1.96779) BD ( 1)Al 2 -Cl 4 ( 11.94%) 0.3456*Al 2 s( 20.08%)p 3.81( 76.56%)d 0.17( 3.35%) 0.0000 0.0010 -0.4480 -0.0115 0.0014 0.0002 -0.4972 -0.0156 0.0001 -0.2050 -0.0054 -0.0002 -0.6883 -0.0487 -0.0569 -0.1435 -0.0588 -0.0611 -0.0502 ( 88.06%) 0.9384*Cl 4 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.18%) 0.0000 0.0002 -0.4757 -0.0119 0.0008 0.0000 0.6562 0.0015 0.0000 0.2611 0.0004 0.0000 0.5225 -0.0036 -0.0084 -0.0328 -0.0131 -0.0087 -0.0195 7. (1.97629) BD ( 1)Al 2 -Cl 5 ( 17.11%) 0.4136*Al 2 s( 29.81%)p 2.26( 67.49%)d 0.09( 2.71%) 0.0000 -0.0001 0.5458 -0.0131 -0.0007 0.0000 -0.1341 -0.0074 0.0000 -0.8089 -0.0499 0.0000 -0.0004 0.0000 0.0230 0.0001 0.0002 -0.1464 -0.0713 ( 82.89%) 0.9104*Cl 5 s( 28.91%)p 2.45( 70.83%)d 0.01( 0.27%) 0.0000 0.0000 0.5376 0.0073 -0.0017 0.0000 0.1037 -0.0005 0.0000 0.8348 -0.0254 0.0000 0.0012 0.0000 0.0114 0.0000 0.0001 -0.0434 -0.0254 8. (1.96980) BD ( 1)Al 2 -Br 8 ( 20.32%) 0.4508*Al 2 s( 29.97%)p 2.27( 68.11%)d 0.06( 1.92%) 0.0000 -0.0001 0.5475 0.0014 0.0022 -0.0001 -0.6715 -0.0454 0.0000 0.4764 0.0349 0.0000 0.0001 0.0000 -0.1250 -0.0001 0.0000 0.0213 -0.0557 ( 79.68%) 0.8926*Br 8 s( 22.51%)p 3.43( 77.17%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4743 0.0096 -0.0054 -0.0003 0.0000 0.0000 0.0000 0.6955 0.0132 0.0000 0.0000 -0.5364 -0.0129 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 -0.0273 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99945) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99945) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99993) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99980) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99993) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99995) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.99999) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99996) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99999) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 52. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 53. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99993) CR ( 2)Br 8 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99980) CR ( 3)Br 8 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99993) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99995) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (2.00000) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99996) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99999) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99998) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 66. (1.99999) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98235) LP ( 1)Cl 3 s( 54.72%)p 0.83( 45.25%)d 0.00( 0.03%) 0.0000 -0.0002 0.7396 -0.0146 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.6727 0.0048 -0.0001 0.0000 0.0000 0.0000 -0.0185 68. (1.95275) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.3693 0.0012 0.0001 -0.9290 -0.0032 0.0000 0.0006 0.0000 0.0000 0.0089 -0.0229 0.0000 0.0000 69. (1.98238) LP ( 1)Cl 4 s( 54.74%)p 0.83( 45.22%)d 0.00( 0.03%) 0.0000 -0.0002 0.7398 -0.0146 0.0008 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.6724 -0.0048 0.0000 0.0000 0.0000 0.0000 -0.0185 70. (1.95277) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.3697 0.0012 0.0001 -0.9288 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.0089 0.0228 0.0000 0.0000 71. (1.98382) LP ( 1)Cl 5 s( 71.07%)p 0.41( 28.91%)d 0.00( 0.02%) 0.0000 -0.0004 0.8430 -0.0041 0.0009 0.0000 -0.0549 0.0006 -0.0002 -0.5348 0.0096 0.0000 -0.0003 0.0000 -0.0030 0.0000 0.0000 0.0122 0.0074 72. (1.93257) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 0.0000 0.0097 0.0000 0.0003 0.0000 -0.9926 -0.0106 0.0000 0.1171 0.0013 0.0000 0.0044 0.0001 -0.0272 0.0000 0.0001 -0.0075 0.0004 73. (1.92553) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0000 0.0017 0.0000 0.0000 -0.9995 -0.0126 -0.0001 -0.0034 -0.0280 -0.0001 -0.0001 74. (1.98381) LP ( 1)Cl 6 s( 71.03%)p 0.41( 28.95%)d 0.00( 0.02%) 0.0000 -0.0004 0.8428 -0.0041 0.0009 0.0000 0.0551 -0.0006 0.0002 0.5351 -0.0096 0.0000 -0.0002 0.0000 -0.0030 0.0000 0.0000 0.0122 0.0074 75. (1.93246) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 0.0000 0.0095 0.0000 0.0003 0.0000 0.9926 0.0106 0.0000 -0.1170 -0.0013 0.0000 0.0047 0.0001 -0.0272 0.0000 -0.0001 -0.0075 0.0005 76. (1.92546) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0015 0.0000 0.0000 -0.9995 -0.0126 -0.0001 0.0034 0.0281 -0.0001 0.0000 77. (1.98309) LP ( 1)Br 7 s( 77.48%)p 0.29( 22.51%)d 0.00( 0.01%) 0.0000 -0.0001 0.0003 0.8802 -0.0042 0.0021 0.0001 0.0000 0.0000 -0.0002 0.3652 0.0036 0.0000 0.0002 -0.3029 -0.0032 0.0000 0.0000 0.0004 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0050 78. (1.92853) LP ( 2)Br 7 s( 0.02%)p99.99( 99.83%)d 7.28( 0.15%) 0.0000 0.0000 0.0000 0.0144 0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 0.6171 -0.0038 0.0000 0.0000 0.7858 -0.0054 0.0000 0.0000 -0.0011 0.0000 0.0001 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0372 0.0000 0.0011 79. (1.91992) LP ( 3)Br 7 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0012 0.0000 0.0000 0.0000 -0.9991 0.0089 0.0000 0.0000 -0.0002 0.0317 0.0002 -0.0248 0.0000 0.0000 0.0000 0.0000 80. (1.98306) LP ( 1)Br 8 s( 77.45%)p 0.29( 22.54%)d 0.00( 0.01%) 0.0000 -0.0001 0.0003 0.8800 -0.0042 0.0021 0.0001 0.0000 0.0000 0.0002 -0.3653 -0.0036 0.0000 -0.0002 0.3032 0.0032 0.0000 0.0000 0.0001 0.0000 0.0000 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0017 0.0000 0.0050 81. (1.92844) LP ( 2)Br 8 s( 0.02%)p99.99( 99.83%)d 6.77( 0.15%) 0.0000 0.0000 0.0000 0.0149 0.0003 0.0007 0.0000 0.0000 0.0000 0.0000 -0.6165 0.0038 0.0000 0.0000 -0.7862 0.0054 0.0000 0.0000 -0.0041 0.0000 0.0001 -0.0110 0.0000 -0.0001 0.0000 0.0001 0.0002 -0.0372 0.0000 0.0011 82. (1.91981) LP ( 3)Br 8 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 0.0000 0.9991 -0.0089 0.0000 -0.0001 -0.0002 0.0318 0.0002 -0.0248 0.0000 -0.0002 0.0000 0.0000 83. (0.02366) RY*( 1)Al 1 s( 0.11%)p99.99( 22.58%)d99.99( 77.31%) 0.0000 0.0000 0.0258 -0.0150 -0.0138 0.0000 0.1587 -0.3527 0.0000 0.1095 -0.2535 0.0000 0.0012 -0.0021 0.4792 0.0040 0.0025 0.6800 0.2846 84. (0.02255) RY*( 2)Al 1 s( 0.00%)p 1.00( 21.92%)d 3.56( 78.08%) 0.0000 0.0000 0.0002 0.0001 -0.0001 0.0000 0.0009 -0.0020 0.0000 0.0002 -0.0006 0.0000 -0.2281 0.4089 0.0030 -0.8118 -0.3491 0.0033 0.0019 85. (0.01742) RY*( 3)Al 1 s( 0.02%)p99.99( 31.89%)d99.99( 68.09%) 0.0000 0.0000 0.0000 0.0113 0.0057 0.0000 -0.0869 0.2489 0.0000 0.1406 -0.4792 0.0000 -0.0003 0.0010 -0.6943 -0.0004 -0.0004 0.4456 -0.0188 86. (0.00894) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.74%)d56.44( 98.26%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0006 0.0000 0.0007 0.1319 0.0001 -0.3349 0.9330 -0.0005 -0.0016 87. (0.00460) RY*( 5)Al 1 s( 0.66%)p97.53( 64.02%)d53.81( 35.32%) 0.0000 0.0000 0.0130 0.0786 -0.0146 0.0000 0.0024 -0.5795 0.0000 0.0275 0.5510 0.0000 0.0000 -0.0008 -0.5028 -0.0005 0.0012 0.1351 0.2867 88. (0.00370) RY*( 6)Al 1 s( 0.60%)p39.05( 23.31%)d99.99( 76.09%) 0.0000 0.0000 0.0137 0.0732 -0.0205 0.0000 0.0297 -0.1322 0.0000 -0.0081 -0.4634 0.0000 0.0000 -0.0006 -0.0695 -0.0004 0.0006 -0.4961 0.7141 89. (0.00210) RY*( 7)Al 1 s( 0.00%)p 1.00( 81.14%)d 0.23( 18.85%) 0.0000 0.0000 -0.0001 0.0065 0.0005 0.0000 -0.0006 -0.0097 0.0000 -0.0004 -0.0054 0.0000 0.0289 0.9003 -0.0005 0.4332 0.0282 -0.0033 -0.0072 90. (0.00202) RY*( 8)Al 1 s( 14.52%)p 3.64( 52.84%)d 2.25( 32.64%) 0.0000 0.0000 -0.0074 0.3798 0.0291 0.0000 -0.0433 -0.6053 0.0000 -0.0313 -0.3988 0.0000 -0.0005 -0.0136 -0.0399 -0.0065 -0.0016 -0.1843 -0.5393 91. (0.00062) RY*( 9)Al 1 s( 84.43%)p 0.14( 11.76%)d 0.05( 3.81%) 0.0000 0.0000 -0.0030 0.9178 -0.0441 0.0000 0.0321 0.3019 0.0000 0.0286 0.1570 0.0000 -0.0001 -0.0008 0.0804 0.0000 0.0000 0.1059 0.1428 92. (0.00001) RY*(10)Al 1 s( 99.74%)p 0.00( 0.05%)d 0.00( 0.22%) 93. (0.02365) RY*( 1)Al 2 s( 0.11%)p99.99( 22.58%)d99.99( 77.31%) 0.0000 0.0000 0.0258 -0.0152 -0.0137 0.0000 -0.1586 0.3526 0.0000 -0.1096 0.2535 0.0000 0.0000 0.0001 0.4784 -0.0001 -0.0006 0.6807 0.2844 94. (0.02255) RY*( 2)Al 2 s( 0.00%)p 1.00( 21.92%)d 3.56( 78.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0005 0.0000 0.0005 -0.0009 0.0000 -0.2281 0.4088 0.0016 0.8123 0.3478 -0.0009 0.0006 95. (0.01742) RY*( 3)Al 2 s( 0.01%)p99.99( 31.96%)d99.99( 68.03%) 0.0000 0.0000 -0.0001 0.0104 0.0057 0.0000 0.0871 -0.2502 0.0000 -0.1405 0.4792 0.0000 -0.0005 0.0015 -0.6941 0.0018 0.0001 0.4451 -0.0194 96. (0.00893) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.70%)d57.66( 98.30%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0009 0.1306 0.0009 0.3341 -0.9334 -0.0007 -0.0014 97. (0.00460) RY*( 5)Al 2 s( 0.67%)p95.85( 63.87%)d53.22( 35.46%) 0.0000 0.0000 0.0130 0.0793 -0.0145 0.0000 -0.0023 0.5796 0.0000 -0.0276 -0.5495 0.0000 0.0000 -0.0004 -0.5038 0.0006 -0.0011 0.1343 0.2877 98. (0.00370) RY*( 6)Al 2 s( 0.61%)p38.40( 23.49%)d99.99( 75.90%) 0.0000 0.0000 0.0137 0.0742 -0.0204 0.0000 -0.0297 0.1319 0.0000 0.0081 0.4653 0.0000 0.0001 0.0009 -0.0687 -0.0006 -0.0008 -0.4961 0.7129 99. (0.00210) RY*( 7)Al 2 s( 0.01%)p 1.00( 81.17%)d 0.23( 18.82%) 0.0000 0.0000 -0.0002 0.0090 0.0007 0.0000 0.0010 0.0145 0.0000 0.0007 0.0083 0.0000 0.0289 0.9003 -0.0008 -0.4326 -0.0289 -0.0040 -0.0134 100. (0.00202) RY*( 8)Al 2 s( 14.52%)p 3.63( 52.75%)d 2.25( 32.73%) 0.0000 0.0000 -0.0074 0.3799 0.0291 0.0000 0.0433 0.6044 0.0000 0.0312 0.3986 0.0000 -0.0007 -0.0212 -0.0400 0.0101 0.0017 -0.1832 -0.5404 101. (0.00062) RY*( 9)Al 2 s( 84.40%)p 0.14( 11.79%)d 0.05( 3.81%) 0.0000 0.0000 -0.0030 0.9176 -0.0442 0.0000 -0.0321 -0.3024 0.0000 -0.0287 -0.1568 0.0000 0.0000 -0.0002 0.0803 -0.0002 0.0004 0.1067 0.1425 102. (0.00001) RY*(10)Al 2 s( 99.74%)p 0.00( 0.05%)d 0.00( 0.22%) 103. (0.00087) RY*( 1)Cl 3 s( 72.63%)p 0.33( 23.76%)d 0.05( 3.61%) 0.0000 0.0000 -0.0013 0.8488 0.0758 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0004 0.0000 -0.0214 0.4870 0.0171 0.0000 0.0002 -0.0363 0.1857 104. (0.00045) RY*( 2)Cl 3 s( 0.60%)p 8.57( 5.12%)d99.99( 94.28%) 0.0000 0.0000 -0.0003 0.0739 0.0226 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0008 0.0000 0.0238 0.2250 0.1786 0.0008 -0.0008 0.3755 -0.8774 105. (0.00033) RY*( 3)Cl 3 s( 0.06%)p 6.25( 0.35%)d99.99( 99.59%) 0.0000 0.0000 0.0005 0.0234 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0037 -0.0594 0.7279 -0.0015 0.0007 -0.6660 -0.1499 106. (0.00027) RY*( 4)Cl 3 s( 0.00%)p 1.00( 78.58%)d 0.27( 21.42%) 0.0000 0.0000 0.0000 0.0002 -0.0001 0.0000 -0.0056 -0.0364 0.0000 0.0130 -0.8856 0.0000 0.0000 0.0000 0.0007 0.1893 -0.4224 -0.0009 0.0011 107. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 82.97%)d 0.21( 17.03%) 0.0000 0.0000 0.0000 0.0006 0.0001 0.0000 -0.0104 0.8940 0.0000 0.0069 0.1743 0.0000 0.0000 -0.0002 0.0009 0.2437 -0.3329 0.0001 0.0001 108. (0.00015) RY*( 6)Cl 3 s( 0.00%)p 1.00( 37.99%)d 1.63( 62.01%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0082 -0.4414 0.0000 0.0154 0.4298 0.0000 0.0000 -0.0011 0.0010 0.3409 -0.7099 -0.0002 0.0006 109. (0.00008) RY*( 7)Cl 3 s( 0.00%)p 1.00( 0.77%)d99.99( 99.23%) 110. (0.00006) RY*( 8)Cl 3 s( 13.44%)p 3.40( 45.69%)d 3.04( 40.87%) 111. (0.00004) RY*( 9)Cl 3 s( 13.70%)p 1.84( 25.15%)d 4.47( 61.15%) 112. (0.00000) RY*(10)Cl 3 s( 99.55%)p 0.00( 0.10%)d 0.00( 0.35%) 113. (0.00087) RY*( 1)Cl 4 s( 72.62%)p 0.33( 23.80%)d 0.05( 3.58%) 0.0000 0.0000 -0.0013 0.8488 0.0758 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0004 0.0000 0.0214 -0.4873 0.0183 0.0002 0.0002 -0.0369 0.1848 114. (0.00045) RY*( 2)Cl 4 s( 0.58%)p 8.78( 5.12%)d99.99( 94.30%) 0.0000 0.0000 -0.0003 0.0730 0.0224 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0003 0.0000 -0.0238 -0.2250 0.1757 -0.0002 0.0000 0.3780 -0.8771 115. (0.00033) RY*( 3)Cl 4 s( 0.05%)p 7.03( 0.32%)d99.99( 99.63%) 0.0000 0.0000 0.0005 0.0210 0.0041 0.0000 0.0000 0.0002 0.0000 0.0000 0.0020 0.0000 -0.0038 0.0566 0.7281 0.0009 -0.0009 -0.6653 -0.1535 116. (0.00027) RY*( 4)Cl 4 s( 0.00%)p 1.00( 78.20%)d 0.28( 21.80%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0056 -0.0332 0.0000 0.0131 -0.8836 0.0000 0.0000 0.0001 0.0017 -0.1906 0.4263 -0.0016 -0.0001 117. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 84.01%)d 0.19( 15.99%) 0.0000 0.0000 0.0000 0.0001 0.0001 0.0000 0.0103 -0.9000 0.0000 -0.0067 -0.1727 0.0000 0.0000 0.0004 0.0002 0.2379 -0.3215 0.0003 -0.0002 118. (0.00015) RY*( 6)Cl 4 s( 0.00%)p 1.00( 37.35%)d 1.68( 62.65%) 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0085 0.4294 0.0000 -0.0154 -0.4345 0.0000 0.0000 -0.0007 -0.0002 0.3473 -0.7112 -0.0002 0.0003 119. (0.00008) RY*( 7)Cl 4 s( 0.00%)p 1.00( 0.76%)d99.99( 99.24%) 120. (0.00006) RY*( 8)Cl 4 s( 13.47%)p 3.40( 45.73%)d 3.03( 40.80%) 121. (0.00004) RY*( 9)Cl 4 s( 13.70%)p 1.83( 25.11%)d 4.47( 61.19%) 122. (0.00000) RY*(10)Cl 4 s( 99.55%)p 0.00( 0.10%)d 0.00( 0.35%) 123. (0.00045) RY*( 1)Cl 5 s( 78.48%)p 0.13( 9.96%)d 0.15( 11.56%) 0.0000 0.0000 -0.0016 0.8829 0.0723 0.0000 -0.0082 0.0391 0.0000 -0.0078 0.3130 0.0000 0.0000 -0.0006 0.3059 0.0002 0.0002 -0.1483 -0.0016 124. (0.00020) RY*( 2)Cl 5 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 -0.0001 -0.0026 0.0000 0.0000 -0.0016 0.0000 -0.0121 0.9884 0.0027 0.1487 -0.0283 0.0003 0.0002 125. (0.00014) RY*( 3)Cl 5 s( 0.34%)p89.28( 29.98%)d99.99( 69.68%) 0.0000 0.0000 -0.0013 0.0045 0.0578 0.0000 0.0200 0.2845 0.0000 -0.0021 0.4674 0.0000 -0.0001 0.0035 -0.7249 0.0015 0.0035 -0.3780 -0.1686 126. (0.00011) RY*( 4)Cl 5 s( 1.22%)p76.62( 93.13%)d 4.65( 5.66%) 0.0000 0.0000 -0.0013 -0.0258 0.1072 0.0000 0.0140 -0.9416 0.0000 -0.0051 0.2106 0.0000 0.0000 -0.0017 -0.1155 0.0000 0.0012 -0.1423 -0.1516 127. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 128. (0.00004) RY*( 6)Cl 5 s( 0.85%)p40.29( 34.24%)d76.39( 64.91%) 129. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 2.17%)d45.01( 97.83%) 130. (0.00001) RY*( 8)Cl 5 s( 22.43%)p 1.14( 25.48%)d 2.32( 52.10%) 131. (0.00000) RY*( 9)Cl 5 s( 96.66%)p 0.03( 2.84%)d 0.01( 0.50%) 132. (0.00001) RY*(10)Cl 5 s( 0.05%)p88.10( 4.72%)d99.99( 95.23%) 133. (0.00045) RY*( 1)Cl 6 s( 78.53%)p 0.13( 9.93%)d 0.15( 11.53%) 0.0000 0.0000 -0.0016 0.8832 0.0721 0.0000 0.0082 -0.0379 0.0000 0.0078 -0.3127 0.0000 0.0000 -0.0003 0.3054 -0.0003 -0.0003 -0.1485 -0.0017 134. (0.00020) RY*( 2)Cl 6 s( 0.00%)p 1.00( 97.72%)d 0.02( 2.28%) 0.0000 0.0000 0.0000 0.0003 0.0001 0.0000 0.0000 0.0015 0.0000 0.0000 0.0012 0.0000 -0.0122 0.9884 0.0015 -0.1485 0.0284 0.0002 0.0000 135. (0.00014) RY*( 3)Cl 6 s( 0.33%)p90.91( 30.18%)d99.99( 69.49%) 0.0000 0.0000 -0.0012 0.0044 0.0574 0.0000 -0.0199 -0.2889 0.0000 0.0021 -0.4668 0.0000 -0.0001 0.0022 -0.7241 -0.0011 -0.0034 -0.3772 -0.1683 136. (0.00011) RY*( 4)Cl 6 s( 1.23%)p75.81( 92.93%)d 4.77( 5.85%) 0.0000 0.0000 -0.0013 -0.0263 0.1075 0.0000 -0.0141 0.9404 0.0000 0.0051 -0.2113 0.0000 -0.0001 -0.0010 -0.1196 -0.0006 -0.0025 -0.1442 -0.1529 137. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 138. (0.00004) RY*( 6)Cl 6 s( 0.84%)p40.61( 34.24%)d76.97( 64.91%) 139. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 2.17%)d45.12( 97.83%) 140. (0.00001) RY*( 8)Cl 6 s( 22.38%)p 1.14( 25.50%)d 2.33( 52.11%) 141. (0.00000) RY*( 9)Cl 6 s( 96.65%)p 0.03( 2.85%)d 0.01( 0.50%) 142. (0.00001) RY*(10)Cl 6 s( 0.05%)p89.94( 4.71%)d99.99( 95.24%) 143. (0.00055) RY*( 1)Br 7 s( 56.37%)p 0.29( 16.13%)d 0.49( 27.50%) 0.0000 0.0000 0.0000 -0.0070 0.6956 0.2825 0.0057 -0.0007 0.0000 0.0000 0.0236 0.3684 0.0000 0.0000 -0.0075 -0.1580 0.0000 0.0000 0.0000 0.0003 0.0000 -0.3903 0.0000 0.0002 0.0000 0.0002 0.0000 0.3392 0.0000 -0.0871 144. (0.00018) RY*( 2)Br 7 s( 10.47%)p 1.84( 19.30%)d 6.70( 70.23%) 0.0000 0.0000 0.0000 -0.0088 -0.1560 0.2809 -0.0372 -0.0034 0.0000 0.0000 0.0020 -0.2630 0.0000 0.0000 -0.0365 -0.3500 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.5390 0.0000 0.0004 0.0000 -0.0009 0.0000 -0.5116 0.0000 -0.3873 145. (0.00014) RY*( 3)Br 7 s( 0.00%)p 1.00( 45.75%)d 1.19( 54.25%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0307 -0.6757 0.0000 -0.0001 0.0000 -0.7346 0.0000 0.0534 0.0000 0.0000 0.0000 -0.0001 146. (0.00011) RY*( 4)Br 7 s( 1.00%)p62.57( 62.76%)d36.12( 36.23%) 0.0000 0.0000 0.0000 0.0125 -0.0530 0.0829 -0.0131 0.0039 0.0000 0.0000 -0.0419 0.6280 0.0000 0.0000 0.0148 -0.4809 0.0000 0.0000 0.0000 0.0006 0.0000 0.2999 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.4495 0.0000 0.2653 147. (0.00007) RY*( 5)Br 7 s( 18.78%)p 2.50( 47.03%)d 1.82( 34.19%) 148. (0.00004) RY*( 6)Br 7 s( 0.00%)p 1.00( 50.64%)d 0.97( 49.36%) 149. (0.00002) RY*( 7)Br 7 s( 0.00%)p 1.00( 3.77%)d25.51( 96.23%) 150. (0.00002) RY*( 8)Br 7 s( 54.53%)p 0.42( 22.92%)d 0.41( 22.55%) 151. (0.00002) RY*( 9)Br 7 s( 11.58%)p 0.72( 8.32%)d 6.91( 80.09%) 152. (0.00000) RY*(10)Br 7 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 153. (0.00001) RY*(11)Br 7 s( 48.70%)p 0.49( 23.79%)d 0.57( 27.52%) 154. (0.00000) RY*(12)Br 7 s( 98.67%)p 0.00( 0.21%)d 0.01( 1.12%) 155. (0.00055) RY*( 1)Br 8 s( 56.39%)p 0.29( 16.09%)d 0.49( 27.52%) 0.0000 0.0000 0.0000 -0.0070 0.6958 0.2822 0.0057 -0.0007 0.0000 0.0000 -0.0236 -0.3681 0.0000 0.0000 0.0075 0.1574 0.0000 0.0000 0.0000 0.0003 0.0000 -0.3896 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.3404 0.0000 -0.0868 156. (0.00018) RY*( 2)Br 8 s( 10.41%)p 1.85( 19.28%)d 6.76( 70.31%) 0.0000 0.0000 0.0000 -0.0088 -0.1541 0.2808 -0.0370 -0.0034 0.0000 0.0000 -0.0021 0.2640 0.0000 0.0000 0.0366 0.3489 0.0000 0.0000 0.0001 0.0016 0.0000 -0.5400 0.0000 -0.0028 0.0000 0.0008 0.0000 -0.5110 0.0000 -0.3878 157. (0.00014) RY*( 3)Br 8 s( 0.00%)p 1.00( 45.87%)d 1.18( 54.13%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0000 0.0000 0.0001 0.0012 0.0000 0.0000 -0.0306 -0.6766 0.0000 -0.0019 0.0000 0.7339 0.0000 -0.0518 0.0000 -0.0011 0.0000 -0.0013 158. (0.00011) RY*( 4)Br 8 s( 1.01%)p62.08( 62.75%)d35.85( 36.24%) 0.0000 0.0000 0.0000 0.0125 -0.0523 0.0838 -0.0132 0.0039 0.0000 0.0000 0.0419 -0.6275 0.0000 0.0000 -0.0148 0.4814 0.0000 0.0000 0.0000 -0.0006 0.0000 0.2988 0.0000 0.0005 0.0000 0.0002 0.0000 -0.4507 0.0000 0.2647 159. (0.00007) RY*( 5)Br 8 s( 18.69%)p 2.53( 47.23%)d 1.82( 34.07%) 160. (0.00004) RY*( 6)Br 8 s( 0.00%)p 1.00( 50.45%)d 0.98( 49.55%) 161. (0.00002) RY*( 7)Br 8 s( 0.00%)p 1.00( 3.84%)d25.03( 96.16%) 162. (0.00002) RY*( 8)Br 8 s( 54.73%)p 0.42( 22.73%)d 0.41( 22.54%) 163. (0.00002) RY*( 9)Br 8 s( 11.45%)p 0.73( 8.34%)d 7.00( 80.21%) 164. (0.00000) RY*(10)Br 8 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 165. (0.00001) RY*(11)Br 8 s( 48.75%)p 0.49( 23.83%)d 0.56( 27.42%) 166. (0.00000) RY*(12)Br 8 s( 98.66%)p 0.00( 0.21%)d 0.01( 1.13%) 167. (0.13324) BD*( 1)Al 1 -Cl 3 ( 88.05%) 0.9384*Al 1 s( 20.09%)p 3.81( 76.56%)d 0.17( 3.36%) 0.0000 -0.0010 0.4480 0.0114 -0.0015 0.0002 -0.4972 -0.0156 0.0001 -0.2058 -0.0055 -0.0002 -0.6880 -0.0488 0.0570 0.1435 0.0590 0.0611 0.0501 ( 11.95%) -0.3456*Cl 3 s( 22.67%)p 3.40( 77.15%)d 0.01( 0.18%) 0.0000 -0.0002 0.4760 0.0119 -0.0008 0.0000 0.6560 0.0015 0.0000 0.2613 0.0004 0.0000 0.5224 -0.0036 0.0084 0.0328 0.0132 0.0087 0.0195 168. (0.13338) BD*( 1)Al 1 -Cl 4 ( 88.06%) 0.9384*Al 1 s( 20.07%)p 3.81( 76.57%)d 0.17( 3.35%) 0.0000 0.0010 -0.4479 -0.0115 0.0015 -0.0002 0.4973 0.0156 -0.0001 0.2050 0.0054 -0.0002 -0.6883 -0.0487 -0.0568 0.1435 0.0588 -0.0611 -0.0502 ( 11.94%) -0.3455*Cl 4 s( 22.64%)p 3.41( 77.18%)d 0.01( 0.18%) 0.0000 0.0002 -0.4757 -0.0119 0.0008 0.0000 -0.6561 -0.0015 0.0000 -0.2613 -0.0004 0.0000 0.5226 -0.0035 -0.0084 0.0328 0.0131 -0.0087 -0.0195 169. (0.07900) BD*( 1)Al 1 -Cl 6 ( 82.89%) 0.9104*Al 1 s( 29.82%)p 2.26( 67.48%)d 0.09( 2.71%) 0.0000 0.0001 -0.5459 0.0132 0.0007 0.0000 -0.1340 -0.0074 0.0000 -0.8089 -0.0498 0.0000 0.0004 0.0000 -0.0230 0.0001 0.0002 0.1464 0.0714 ( 17.11%) -0.4136*Cl 6 s( 28.94%)p 2.45( 70.79%)d 0.01( 0.27%) 0.0000 0.0000 -0.5379 -0.0072 0.0017 0.0000 0.1035 -0.0005 0.0000 0.8346 -0.0254 0.0000 -0.0011 0.0000 -0.0114 0.0000 0.0001 0.0434 0.0254 170. (0.07597) BD*( 1)Al 1 -Br 7 ( 79.68%) 0.8926*Al 1 s( 29.96%)p 2.27( 68.12%)d 0.06( 1.92%) 0.0000 0.0001 -0.5473 -0.0015 -0.0022 -0.0001 -0.6716 -0.0453 0.0000 0.4764 0.0349 0.0000 -0.0004 0.0000 0.1250 -0.0001 0.0001 -0.0212 0.0556 ( 20.32%) -0.4508*Br 7 s( 22.48%)p 3.43( 77.20%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 -0.4740 -0.0096 0.0054 0.0003 0.0000 0.0000 0.0000 0.6950 0.0132 0.0000 0.0000 -0.5372 -0.0129 0.0000 0.0000 0.0004 0.0000 0.0000 0.0475 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0136 0.0000 0.0273 171. (0.13336) BD*( 1)Al 2 -Cl 3 ( 88.06%) 0.9384*Al 2 s( 20.07%)p 3.81( 76.57%)d 0.17( 3.35%) 0.0000 -0.0010 0.4479 0.0114 -0.0014 -0.0002 0.4974 0.0156 -0.0001 0.2055 0.0054 -0.0002 -0.6881 -0.0487 0.0569 -0.1435 -0.0589 0.0612 0.0501 ( 11.94%) -0.3455*Cl 3 s( 22.65%)p 3.41( 77.17%)d 0.01( 0.18%) 0.0000 -0.0002 0.4757 0.0119 -0.0008 0.0000 -0.6565 -0.0015 0.0000 -0.2605 -0.0004 0.0000 0.5224 -0.0035 0.0084 -0.0328 -0.0131 0.0087 0.0195 172. (0.13333) BD*( 1)Al 2 -Cl 4 ( 88.06%) 0.9384*Al 2 s( 20.08%)p 3.81( 76.56%)d 0.17( 3.35%) 0.0000 0.0010 -0.4480 -0.0115 0.0014 0.0002 -0.4972 -0.0156 0.0001 -0.2050 -0.0054 -0.0002 -0.6883 -0.0487 -0.0569 -0.1435 -0.0588 -0.0611 -0.0502 ( 11.94%) -0.3456*Cl 4 s( 22.65%)p 3.41( 77.18%)d 0.01( 0.18%) 0.0000 0.0002 -0.4757 -0.0119 0.0008 0.0000 0.6562 0.0015 0.0000 0.2611 0.0004 0.0000 0.5225 -0.0036 -0.0084 -0.0328 -0.0131 -0.0087 -0.0195 173. (0.07905) BD*( 1)Al 2 -Cl 5 ( 82.89%) 0.9104*Al 2 s( 29.81%)p 2.26( 67.49%)d 0.09( 2.71%) 0.0000 -0.0001 0.5458 -0.0131 -0.0007 0.0000 -0.1341 -0.0074 0.0000 -0.8089 -0.0499 0.0000 -0.0004 0.0000 0.0230 0.0001 0.0002 -0.1464 -0.0713 ( 17.11%) -0.4136*Cl 5 s( 28.91%)p 2.45( 70.83%)d 0.01( 0.27%) 0.0000 0.0000 0.5376 0.0073 -0.0017 0.0000 0.1037 -0.0005 0.0000 0.8348 -0.0254 0.0000 0.0012 0.0000 0.0114 0.0000 0.0001 -0.0434 -0.0254 174. (0.07591) BD*( 1)Al 2 -Br 8 ( 79.68%) 0.8926*Al 2 s( 29.97%)p 2.27( 68.11%)d 0.06( 1.92%) 0.0000 -0.0001 0.5475 0.0014 0.0022 -0.0001 -0.6715 -0.0454 0.0000 0.4764 0.0349 0.0000 0.0001 0.0000 -0.1250 -0.0001 0.0000 0.0213 -0.0557 ( 20.32%) -0.4508*Br 8 s( 22.51%)p 3.43( 77.17%)d 0.01( 0.32%) 0.0000 0.0000 0.0000 0.4743 0.0096 -0.0054 -0.0003 0.0000 0.0000 0.0000 0.6955 0.0132 0.0000 0.0000 -0.5364 -0.0129 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.0000 -0.0273 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 135.1 202.1 143.0 202.4 8.0 53.8 21.7 8.8 2. BD ( 1)Al 1 -Cl 4 44.9 202.0 36.9 202.3 8.0 126.3 21.7 8.8 3. BD ( 1)Al 1 -Cl 6 90.1 83.4 90.0 80.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 321.8 90.0 324.5 2.7 -- -- -- 5. BD ( 1)Al 2 -Cl 3 135.1 22.0 143.0 22.4 8.0 53.8 201.6 8.8 6. BD ( 1)Al 2 -Cl 4 44.9 22.0 36.9 22.3 8.0 126.2 201.7 8.8 7. BD ( 1)Al 2 -Cl 5 90.1 263.4 90.0 260.6 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 141.9 90.0 144.5 2.6 -- -- -- 67. LP ( 1)Cl 3 -- -- 180.0 0.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 291.7 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.0 291.7 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 264.1 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 89.7 173.3 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 179.7 158.4 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 84.1 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 89.7 353.3 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 179.7 341.4 -- -- -- -- 78. LP ( 2)Br 7 -- -- 90.1 51.8 -- -- -- -- 79. LP ( 3)Br 7 -- -- 179.9 259.0 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.2 231.9 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.2 235.5 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 135.1 202.1 143.0 202.4 8.0 53.8 21.7 8.8 168. BD*( 1)Al 1 -Cl 4 44.9 202.0 36.9 202.3 8.0 126.3 21.7 8.8 171. BD*( 1)Al 2 -Cl 3 135.1 22.0 143.0 22.4 8.0 53.8 201.6 8.8 172. BD*( 1)Al 2 -Cl 4 44.9 22.0 36.9 22.3 8.0 126.2 201.7 8.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 0.54 1.14 0.022 1. BD ( 1)Al 1 -Cl 3 / 99. RY*( 7)Al 2 0.51 0.90 0.019 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.92 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 6 1.23 0.78 0.028 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 7 1.11 0.74 0.026 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.85 0.70 0.022 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.19 0.70 0.036 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Cl 5 0.55 0.78 0.019 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 8 0.66 0.74 0.020 2. BD ( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 0.55 1.14 0.022 2. BD ( 1)Al 1 -Cl 4 / 99. RY*( 7)Al 2 0.51 0.90 0.019 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.92 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 6 1.23 0.78 0.028 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 7 1.11 0.74 0.026 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.20 0.70 0.036 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Cl 4 0.85 0.70 0.022 2. BD ( 1)Al 1 -Cl 4 /173. BD*( 1)Al 2 -Cl 5 0.55 0.78 0.019 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 8 0.66 0.74 0.020 3. BD ( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 0.53 1.23 0.023 3. BD ( 1)Al 1 -Cl 6 / 85. RY*( 3)Al 1 0.62 1.22 0.025 3. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Cl 3 1.84 0.76 0.034 3. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Cl 4 1.83 0.75 0.034 3. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Br 7 0.86 0.80 0.024 4. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 1.18 1.15 0.033 4. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 3 1.88 0.68 0.033 4. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Cl 4 1.88 0.68 0.033 4. BD ( 1)Al 1 -Br 7 /169. BD*( 1)Al 1 -Cl 6 0.94 0.76 0.024 5. BD ( 1)Al 2 -Cl 3 / 89. RY*( 7)Al 1 0.51 0.90 0.019 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.54 1.14 0.022 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.85 0.70 0.022 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.20 0.70 0.036 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 6 0.55 0.78 0.019 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 7 0.66 0.74 0.020 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 2.92 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 5 1.23 0.78 0.028 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 1.11 0.74 0.026 6. BD ( 1)Al 2 -Cl 4 / 89. RY*( 7)Al 1 0.51 0.90 0.019 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.54 1.14 0.022 6. BD ( 1)Al 2 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.19 0.70 0.036 6. BD ( 1)Al 2 -Cl 4 /168. BD*( 1)Al 1 -Cl 4 0.85 0.70 0.022 6. BD ( 1)Al 2 -Cl 4 /169. BD*( 1)Al 1 -Cl 6 0.55 0.78 0.019 6. BD ( 1)Al 2 -Cl 4 /170. BD*( 1)Al 1 -Br 7 0.66 0.74 0.020 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 2.92 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 5 1.23 0.78 0.028 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 1.11 0.74 0.026 7. BD ( 1)Al 2 -Cl 5 / 93. RY*( 1)Al 2 0.53 1.23 0.023 7. BD ( 1)Al 2 -Cl 5 / 95. RY*( 3)Al 2 0.62 1.22 0.025 7. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Cl 3 1.84 0.75 0.034 7. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 4 1.83 0.75 0.034 7. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 0.86 0.80 0.024 8. BD ( 1)Al 2 -Br 8 / 95. RY*( 3)Al 2 1.18 1.15 0.033 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 3 1.88 0.69 0.033 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 4 1.88 0.69 0.033 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Cl 5 0.95 0.76 0.024 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.93 4.95 0.063 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Cl 4 0.93 4.95 0.063 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.93 4.95 0.063 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 4 0.93 4.95 0.063 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.74 10.79 0.080 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.74 10.79 0.080 25. CR ( 2)Cl 4 / 84. RY*( 2)Al 1 0.75 10.79 0.081 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 0.74 10.79 0.080 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 1.03 10.73 0.095 30. CR ( 2)Cl 5 / 95. RY*( 3)Al 2 1.36 10.73 0.108 35. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 1.03 10.73 0.095 35. CR ( 2)Cl 6 / 85. RY*( 3)Al 1 1.36 10.73 0.108 40. CR ( 2)Br 7 / 85. RY*( 3)Al 1 2.33 68.52 0.358 40. CR ( 2)Br 7 / 87. RY*( 5)Al 1 1.07 68.30 0.242 41. CR ( 3)Br 7 / 85. RY*( 3)Al 1 0.81 8.88 0.076 54. CR ( 2)Br 8 / 95. RY*( 3)Al 2 2.34 68.52 0.359 54. CR ( 2)Br 8 / 97. RY*( 5)Al 2 1.07 68.30 0.242 55. CR ( 3)Br 8 / 95. RY*( 3)Al 2 0.82 8.88 0.077 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.55 1.31 0.024 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.02 1.28 0.032 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.54 1.31 0.024 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.03 1.28 0.032 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 6 2.73 0.50 0.033 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 7 2.71 0.47 0.032 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Cl 5 2.72 0.50 0.033 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 8 2.70 0.47 0.032 69. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.53 1.31 0.024 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 1.04 1.28 0.033 69. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.54 1.31 0.024 69. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.03 1.28 0.032 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 6 2.72 0.50 0.033 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 7 2.70 0.47 0.032 70. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Cl 5 2.73 0.50 0.033 70. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 8 2.70 0.47 0.032 71. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 1.23 1.39 0.037 71. LP ( 1)Cl 5 / 95. RY*( 3)Al 2 1.50 1.39 0.041 71. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.50 1.31 0.023 71. LP ( 1)Cl 5 /174. BD*( 1)Al 2 -Br 8 1.03 0.96 0.029 72. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 1.41 0.85 0.031 72. LP ( 2)Cl 5 / 95. RY*( 3)Al 2 0.93 0.84 0.025 72. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.71 0.63 0.019 72. LP ( 2)Cl 5 /171. BD*( 1)Al 2 -Cl 3 2.99 0.37 0.030 72. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 4 2.91 0.37 0.030 72. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Br 8 6.72 0.41 0.047 73. LP ( 3)Cl 5 / 94. RY*( 2)Al 2 1.20 0.81 0.028 73. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 2.04 0.82 0.037 73. LP ( 3)Cl 5 /171. BD*( 1)Al 2 -Cl 3 6.05 0.37 0.043 73. LP ( 3)Cl 5 /172. BD*( 1)Al 2 -Cl 4 6.13 0.37 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 1.23 1.39 0.037 74. LP ( 1)Cl 6 / 85. RY*( 3)Al 1 1.50 1.39 0.041 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.50 1.31 0.023 74. LP ( 1)Cl 6 /170. BD*( 1)Al 1 -Br 7 1.04 0.96 0.029 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 1.41 0.85 0.031 75. LP ( 2)Cl 6 / 85. RY*( 3)Al 1 0.93 0.84 0.025 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.71 0.63 0.019 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Cl 3 2.99 0.37 0.030 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Cl 4 2.91 0.37 0.030 75. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Br 7 6.73 0.41 0.047 76. LP ( 3)Cl 6 / 84. RY*( 2)Al 1 1.20 0.81 0.028 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 2.04 0.82 0.037 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Cl 3 6.06 0.37 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Cl 4 6.14 0.37 0.043 77. LP ( 1)Br 7 / 85. RY*( 3)Al 1 2.53 1.47 0.054 77. LP ( 1)Br 7 / 87. RY*( 5)Al 1 1.73 1.25 0.042 77. LP ( 1)Br 7 /169. BD*( 1)Al 1 -Cl 6 1.26 1.08 0.033 78. LP ( 2)Br 7 / 83. RY*( 1)Al 1 1.89 0.82 0.036 78. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 3 2.82 0.34 0.028 78. LP ( 2)Br 7 /168. BD*( 1)Al 1 -Cl 4 2.83 0.34 0.028 78. LP ( 2)Br 7 /169. BD*( 1)Al 1 -Cl 6 6.21 0.42 0.046 79. LP ( 3)Br 7 / 84. RY*( 2)Al 1 1.08 0.78 0.026 79. LP ( 3)Br 7 / 86. RY*( 4)Al 1 1.44 0.79 0.031 79. LP ( 3)Br 7 /167. BD*( 1)Al 1 -Cl 3 6.00 0.35 0.041 79. LP ( 3)Br 7 /168. BD*( 1)Al 1 -Cl 4 6.00 0.35 0.041 80. LP ( 1)Br 8 / 95. RY*( 3)Al 2 2.54 1.47 0.054 80. LP ( 1)Br 8 / 97. RY*( 5)Al 2 1.73 1.25 0.042 80. LP ( 1)Br 8 /173. BD*( 1)Al 2 -Cl 5 1.26 1.08 0.033 81. LP ( 2)Br 8 / 93. RY*( 1)Al 2 1.89 0.82 0.036 81. LP ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 3 2.80 0.34 0.028 81. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 4 2.86 0.34 0.028 81. LP ( 2)Br 8 /173. BD*( 1)Al 2 -Cl 5 6.22 0.42 0.046 82. LP ( 3)Br 8 / 94. RY*( 2)Al 2 1.09 0.78 0.026 82. LP ( 3)Br 8 / 96. RY*( 4)Al 2 1.44 0.79 0.031 82. LP ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 3 6.04 0.35 0.041 82. LP ( 3)Br 8 /172. BD*( 1)Al 2 -Cl 4 5.98 0.35 0.041 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.25 0.47 0.077 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 3.15 0.44 0.119 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 1.18 0.87 0.111 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 6 2.21 0.08 0.036 167. BD*( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 7 4.37 0.04 0.037 168. BD*( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 1.21 0.47 0.076 168. BD*( 1)Al 1 -Cl 4 / 84. RY*( 2)Al 1 3.19 0.44 0.119 168. BD*( 1)Al 1 -Cl 4 /119. RY*( 7)Cl 4 1.19 0.87 0.111 168. BD*( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 6 2.22 0.08 0.036 168. BD*( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 7 4.33 0.04 0.037 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.23 0.47 0.077 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.17 0.44 0.119 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 1.19 0.87 0.111 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Cl 5 2.21 0.08 0.036 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 8 4.34 0.04 0.037 172. BD*( 1)Al 2 -Cl 4 / 93. RY*( 1)Al 2 1.22 0.47 0.077 172. BD*( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 3.17 0.44 0.119 172. BD*( 1)Al 2 -Cl 4 /119. RY*( 7)Cl 4 1.18 0.87 0.111 172. BD*( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Cl 5 2.23 0.08 0.036 172. BD*( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 8 4.33 0.04 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96781 -0.66718 168(g),172(v),169(g),170(g) 171(g),174(v),173(v),84(g) 99(v) 2. BD ( 1)Al 1 -Cl 4 1.96779 -0.66675 167(g),171(v),169(g),170(g) 172(g),174(v),173(v),84(g) 99(v) 3. BD ( 1)Al 1 -Cl 6 1.97631 -0.72150 167(g),168(g),170(g),85(g) 83(g) 4. BD ( 1)Al 1 -Br 7 1.96979 -0.65110 168(g),167(g),85(g),169(g) 5. BD ( 1)Al 2 -Cl 3 1.96778 -0.66689 172(g),168(v),173(g),174(g) 167(g),170(v),169(v),94(g) 89(v) 6. BD ( 1)Al 2 -Cl 4 1.96779 -0.66684 171(g),167(v),173(g),174(g) 168(g),170(v),169(v),94(g) 89(v) 7. BD ( 1)Al 2 -Cl 5 1.97629 -0.72094 171(g),172(g),174(g),95(g) 93(g) 8. BD ( 1)Al 2 -Br 8 1.96980 -0.65161 172(g),171(g),95(g),173(g) 9. CR ( 1)Al 1 2.00000 -55.47342 10. CR ( 2)Al 1 1.99945 -4.91653 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.80094 12. CR ( 4)Al 1 1.99995 -2.79870 13. CR ( 5)Al 1 1.99991 -2.80296 14. CR ( 1)Al 2 2.00000 -55.47352 15. CR ( 2)Al 2 1.99945 -4.91650 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.80096 17. CR ( 4)Al 2 1.99995 -2.79873 18. CR ( 5)Al 2 1.99991 -2.80299 19. CR ( 1)Cl 3 2.00000 -100.47682 20. CR ( 2)Cl 3 1.99979 -10.32239 94(v),84(v),83(v) 21. CR ( 3)Cl 3 1.99994 -7.28065 22. CR ( 4)Cl 3 1.99998 -7.27786 23. CR ( 5)Cl 3 1.99997 -7.28054 24. CR ( 1)Cl 4 2.00000 -100.47679 25. CR ( 2)Cl 4 1.99979 -10.32249 84(v),94(v) 26. CR ( 3)Cl 4 1.99994 -7.28063 27. CR ( 4)Cl 4 1.99998 -7.27784 28. CR ( 5)Cl 4 1.99997 -7.28052 29. CR ( 1)Cl 5 2.00000 -100.45162 30. CR ( 2)Cl 5 1.99978 -10.22478 95(v),93(v) 31. CR ( 3)Cl 5 1.99998 -7.22300 32. CR ( 4)Cl 5 1.99994 -7.22726 33. CR ( 5)Cl 5 1.99999 -7.22316 34. CR ( 1)Cl 6 2.00000 -100.45146 35. CR ( 2)Cl 6 1.99978 -10.22498 85(v),83(v) 36. CR ( 3)Cl 6 1.99998 -7.22311 37. CR ( 4)Cl 6 1.99994 -7.22737 38. CR ( 5)Cl 6 1.99999 -7.22327 39. CR ( 1)Br 7 2.00000 -476.57867 40. CR ( 2)Br 7 1.99993 -68.01666 85(v),87(v) 41. CR ( 3)Br 7 1.99980 -8.37425 85(v) 42. CR ( 4)Br 7 1.99999 -55.08219 43. CR ( 5)Br 7 1.99993 -7.86053 44. CR ( 6)Br 7 1.99999 -55.08163 45. CR ( 7)Br 7 1.99995 -7.85902 46. CR ( 8)Br 7 2.00000 -55.08090 47. CR ( 9)Br 7 1.99999 -7.85711 48. CR ( 10)Br 7 1.99996 -2.66096 49. CR ( 11)Br 7 1.99999 -2.65897 50. CR ( 12)Br 7 1.99999 -2.65751 51. CR ( 13)Br 7 1.99998 -2.66084 52. CR ( 14)Br 7 1.99999 -2.65742 53. CR ( 1)Br 8 2.00000 -476.57874 54. CR ( 2)Br 8 1.99993 -68.01405 95(v),97(v) 55. CR ( 3)Br 8 1.99980 -8.37684 95(v) 56. CR ( 4)Br 8 1.99999 -55.08288 57. CR ( 5)Br 8 1.99993 -7.86005 58. CR ( 6)Br 8 1.99999 -55.08233 59. CR ( 7)Br 8 1.99995 -7.85853 60. CR ( 8)Br 8 2.00000 -55.08160 61. CR ( 9)Br 8 1.99999 -7.85662 62. CR ( 10)Br 8 1.99996 -2.66107 63. CR ( 11)Br 8 1.99999 -2.65909 64. CR ( 12)Br 8 1.99999 -2.65761 65. CR ( 13)Br 8 1.99998 -2.66095 66. CR ( 14)Br 8 1.99999 -2.65753 67. LP ( 1)Cl 3 1.98235 -0.80444 94(v),84(v),83(v),93(v) 68. LP ( 2)Cl 3 1.95275 -0.39320 169(v),173(v),170(v),174(v) 69. LP ( 1)Cl 4 1.98238 -0.80457 84(v),94(v),93(v),83(v) 70. LP ( 2)Cl 4 1.95277 -0.39315 173(v),169(v),174(v),170(v) 71. LP ( 1)Cl 5 1.98382 -0.88555 95(v),93(v),174(v),98(v) 72. LP ( 2)Cl 5 1.93257 -0.33875 174(v),171(v),172(v),93(v) 95(v),97(v) 73. LP ( 3)Cl 5 1.92553 -0.34010 172(v),171(v),96(v),94(v) 74. LP ( 1)Cl 6 1.98381 -0.88551 85(v),83(v),170(v) 75. LP ( 2)Cl 6 1.93246 -0.33888 170(v),167(v),168(v),83(v) 85(v),87(v) 76. LP ( 3)Cl 6 1.92546 -0.34023 168(v),167(v),86(v),84(v) 77. LP ( 1)Br 7 1.98309 -0.96466 85(v),87(v),169(v) 78. LP ( 2)Br 7 1.92853 -0.31124 169(v),168(v),167(v),83(v) 79. LP ( 3)Br 7 1.91992 -0.31240 167(v),168(v),86(v),84(v) 80. LP ( 1)Br 8 1.98306 -0.96472 95(v),97(v),173(v) 81. LP ( 2)Br 8 1.92844 -0.31135 173(v),172(v),171(v),93(v) 82. LP ( 3)Br 8 1.91981 -0.31251 171(v),172(v),96(v),94(v) 83. RY*( 1)Al 1 0.02366 0.50672 84. RY*( 2)Al 1 0.02255 0.47161 85. RY*( 3)Al 1 0.01742 0.50262 86. RY*( 4)Al 1 0.00894 0.47503 87. RY*( 5)Al 1 0.00460 0.28701 88. RY*( 6)Al 1 0.00370 0.42297 89. RY*( 7)Al 1 0.00210 0.23024 90. RY*( 8)Al 1 0.00202 0.28142 91. RY*( 9)Al 1 0.00062 0.20354 92. RY*( 10)Al 1 0.00001 1.97006 93. RY*( 1)Al 2 0.02365 0.50652 94. RY*( 2)Al 2 0.02255 0.47159 95. RY*( 3)Al 2 0.01742 0.50238 96. RY*( 4)Al 2 0.00893 0.47513 97. RY*( 5)Al 2 0.00460 0.28749 98. RY*( 6)Al 2 0.00370 0.42245 99. RY*( 7)Al 2 0.00210 0.23012 100. RY*( 8)Al 2 0.00202 0.28170 101. RY*( 9)Al 2 0.00062 0.20351 102. RY*( 10)Al 2 0.00001 1.97007 103. RY*( 1)Cl 3 0.00087 0.77705 104. RY*( 2)Cl 3 0.00045 0.76518 105. RY*( 3)Cl 3 0.00033 0.81117 106. RY*( 4)Cl 3 0.00027 0.63385 107. RY*( 5)Cl 3 0.00018 0.72486 108. RY*( 6)Cl 3 0.00015 0.65358 109. RY*( 7)Cl 3 0.00008 0.90188 110. RY*( 8)Cl 3 0.00006 0.59374 111. RY*( 9)Cl 3 0.00004 0.76192 112. RY*( 10)Cl 3 0.00000 4.20968 113. RY*( 1)Cl 4 0.00087 0.77706 114. RY*( 2)Cl 4 0.00045 0.76520 115. RY*( 3)Cl 4 0.00033 0.81134 116. RY*( 4)Cl 4 0.00027 0.63515 117. RY*( 5)Cl 4 0.00018 0.72277 118. RY*( 6)Cl 4 0.00015 0.65399 119. RY*( 7)Cl 4 0.00008 0.90201 120. RY*( 8)Cl 4 0.00006 0.59360 121. RY*( 9)Cl 4 0.00004 0.76200 122. RY*( 10)Cl 4 0.00000 4.20972 123. RY*( 1)Cl 5 0.00045 0.81307 124. RY*( 2)Cl 5 0.00020 0.51523 125. RY*( 3)Cl 5 0.00014 0.79376 126. RY*( 4)Cl 5 0.00011 0.69549 127. RY*( 5)Cl 5 0.00007 0.86561 128. RY*( 6)Cl 5 0.00004 0.69772 129. RY*( 7)Cl 5 0.00001 0.85421 130. RY*( 8)Cl 5 0.00001 0.78173 131. RY*( 9)Cl 5 0.00000 4.17120 132. RY*( 10)Cl 5 0.00001 0.84133 133. RY*( 1)Cl 6 0.00045 0.81297 134. RY*( 2)Cl 6 0.00020 0.51516 135. RY*( 3)Cl 6 0.00014 0.79238 136. RY*( 4)Cl 6 0.00011 0.69709 137. RY*( 5)Cl 6 0.00007 0.86557 138. RY*( 6)Cl 6 0.00004 0.69772 139. RY*( 7)Cl 6 0.00001 0.85412 140. RY*( 8)Cl 6 0.00001 0.78173 141. RY*( 9)Cl 6 0.00000 4.17086 142. RY*( 10)Cl 6 0.00001 0.84123 143. RY*( 1)Br 7 0.00055 1.42956 144. RY*( 2)Br 7 0.00018 2.24435 145. RY*( 3)Br 7 0.00014 0.55476 146. RY*( 4)Br 7 0.00011 0.50268 147. RY*( 5)Br 7 0.00007 4.52535 148. RY*( 6)Br 7 0.00004 0.47754 149. RY*( 7)Br 7 0.00002 0.47587 150. RY*( 8)Br 7 0.00002 0.85731 151. RY*( 9)Br 7 0.00002 2.04805 152. RY*( 10)Br 7 0.00000 24.13386 153. RY*( 11)Br 7 0.00001 12.90341 154. RY*( 12)Br 7 0.00000 41.08149 155. RY*( 1)Br 8 0.00055 1.43197 156. RY*( 2)Br 8 0.00018 2.24289 157. RY*( 3)Br 8 0.00014 0.55483 158. RY*( 4)Br 8 0.00011 0.50180 159. RY*( 5)Br 8 0.00007 4.51172 160. RY*( 6)Br 8 0.00004 0.47735 161. RY*( 7)Br 8 0.00002 0.47590 162. RY*( 8)Br 8 0.00002 0.86025 163. RY*( 9)Br 8 0.00002 2.02792 164. RY*( 10)Br 8 0.00000 24.11468 165. RY*( 11)Br 8 0.00001 12.91662 166. RY*( 12)Br 8 0.00000 41.11915 167. BD*( 1)Al 1 -Cl 3 0.13324 0.03375 171(g),168(g),172(v),170(g) 84(g),169(g),109(g),83(g) 168. BD*( 1)Al 1 -Cl 4 0.13338 0.03345 172(g),171(v),167(g),170(g) 84(g),169(g),119(g),83(g) 169. BD*( 1)Al 1 -Cl 6 0.07900 0.11173 170. BD*( 1)Al 1 -Br 7 0.07597 0.07431 171. BD*( 1)Al 2 -Cl 3 0.13336 0.03352 172(g),167(g),168(v),174(g) 94(g),173(g),109(g),93(g) 172. BD*( 1)Al 2 -Cl 4 0.13333 0.03349 168(g),171(g),167(v),174(g) 94(g),173(g),119(g),93(g) 173. BD*( 1)Al 2 -Cl 5 0.07905 0.11149 174. BD*( 1)Al 2 -Br 8 0.07591 0.07448 ------------------------------- Total Lewis 162.97635 ( 99.3758%) Valence non-Lewis 0.84322 ( 0.5142%) Rydberg non-Lewis 0.18043 ( 0.1100%) ------------------------------- 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 --- 0.0083 0.0121 0.0152 5.2214 16.9779 20.9860 Low frequencies --- 30.3012 57.1613 75.2492 Diagonal vibrational polarizability: 100.0419171 38.3390274 34.2204469 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 -- 30.3007 57.1612 75.1432 Red. masses -- 43.0723 45.7582 52.2982 Frc consts -- 0.0233 0.0881 0.1740 IR Inten -- 0.4542 0.0928 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.10 0.00 0.00 0.00 0.12 0.20 -0.13 0.00 2 13 0.05 0.10 0.00 0.00 0.00 0.12 -0.20 0.13 0.00 3 17 -0.06 0.39 0.00 0.00 0.00 0.12 0.00 0.00 0.08 4 17 -0.06 0.39 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 5 17 0.49 0.05 0.00 0.00 0.00 0.59 -0.45 0.16 0.00 6 17 0.49 0.05 0.00 0.00 0.00 0.59 0.45 -0.16 0.00 7 35 -0.21 -0.23 0.00 0.00 0.00 -0.35 0.44 0.13 0.00 8 35 -0.21 -0.23 0.00 0.00 0.00 -0.35 -0.44 -0.13 0.00 4 5 6 A A A Frequencies -- 105.1487 113.0289 122.8737 Red. masses -- 39.5946 36.4760 35.4610 Frc consts -- 0.2579 0.2746 0.3154 IR Inten -- 0.0002 0.0002 6.7152 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.29 0.00 0.00 0.00 0.06 0.00 0.00 0.34 2 13 -0.06 0.29 0.00 0.00 0.00 -0.07 0.00 0.00 0.34 3 17 0.00 0.00 -0.04 0.30 -0.57 0.00 0.00 0.00 0.47 4 17 0.00 0.00 0.04 -0.30 0.57 0.00 0.00 0.00 0.47 5 17 0.54 0.22 0.00 0.00 0.00 -0.24 0.00 0.00 -0.37 6 17 -0.54 -0.22 0.00 0.00 0.00 0.25 0.00 0.00 -0.37 7 35 0.22 -0.15 0.00 0.00 0.00 -0.13 0.00 0.00 -0.16 8 35 -0.22 0.15 0.00 0.00 0.00 0.13 0.00 0.00 -0.16 7 8 9 A A A Frequencies -- 125.9728 159.2868 162.8901 Red. masses -- 38.2712 39.3372 31.5661 Frc consts -- 0.3578 0.5880 0.4935 IR Inten -- 10.5044 5.9482 0.0002 Atom AN X Y Z X Y Z X Y Z 1 13 0.25 0.19 0.00 0.02 -0.19 0.00 0.00 0.00 0.51 2 13 0.25 0.18 0.00 0.02 -0.19 0.00 0.00 0.00 -0.52 3 17 0.32 0.10 0.00 -0.29 0.49 0.00 0.36 0.18 0.00 4 17 0.32 0.09 0.00 -0.28 0.49 0.00 -0.36 -0.17 0.00 5 17 -0.40 0.28 0.00 -0.24 -0.17 0.00 0.00 0.00 0.26 6 17 -0.40 0.28 0.00 -0.24 -0.17 0.00 0.00 0.00 -0.26 7 35 -0.05 -0.23 0.00 0.22 -0.08 0.00 0.00 0.00 -0.10 8 35 -0.05 -0.23 0.00 0.22 -0.08 0.00 0.00 0.00 0.10 10 11 12 A A A Frequencies -- 193.5610 265.9325 279.4473 Red. masses -- 36.4713 30.7986 38.1353 Frc consts -- 0.8051 1.2833 1.7546 IR Inten -- 0.0001 0.0094 22.6085 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 -0.30 0.00 0.00 0.00 0.51 -0.02 -0.21 -0.01 2 13 0.30 0.30 0.00 0.00 0.00 -0.51 -0.02 -0.21 0.01 3 17 0.00 0.00 -0.27 -0.44 -0.18 0.00 0.46 0.24 0.00 4 17 0.00 0.00 0.27 0.46 0.19 0.00 0.44 0.24 0.00 5 17 -0.07 0.44 0.00 0.00 -0.01 -0.03 -0.07 -0.38 0.00 6 17 0.07 -0.44 0.00 0.00 -0.01 0.03 -0.07 -0.38 0.00 7 35 -0.12 0.19 0.00 0.00 0.00 0.01 -0.16 0.14 0.00 8 35 0.12 -0.19 0.00 0.00 0.00 -0.01 -0.16 0.14 0.00 13 14 15 A A A Frequencies -- 306.1346 413.4195 414.3839 Red. masses -- 36.5504 29.3244 30.0114 Frc consts -- 2.0182 2.9530 3.0363 IR Inten -- 0.0005 144.8788 427.0694 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 -0.11 0.00 -0.11 0.00 0.59 0.64 0.01 0.10 2 13 -0.11 0.11 0.00 -0.10 0.00 0.59 0.63 0.01 0.10 3 17 0.00 0.00 0.63 0.03 0.01 -0.37 -0.21 -0.06 -0.07 4 17 0.00 0.00 -0.63 0.03 0.01 -0.37 -0.20 -0.06 -0.06 5 17 0.06 0.23 0.00 0.01 0.02 -0.04 -0.04 -0.13 -0.01 6 17 -0.06 -0.23 0.00 0.01 0.02 -0.04 -0.04 -0.13 -0.01 7 35 -0.12 0.09 0.00 0.02 -0.01 -0.02 -0.11 0.08 0.00 8 35 0.12 -0.09 0.00 0.02 -0.01 -0.02 -0.11 0.08 0.00 16 17 18 A A A Frequencies -- 451.7265 571.2343 575.3860 Red. masses -- 29.5851 29.3687 29.3483 Frc consts -- 3.5569 5.6463 5.7247 IR Inten -- 0.0150 2.3856 303.8093 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.04 0.00 -0.01 -0.55 0.00 -0.07 0.66 0.00 2 13 -0.66 0.04 0.00 0.00 0.65 0.00 -0.08 0.55 0.00 3 17 0.00 0.00 -0.20 0.00 0.00 0.03 -0.01 -0.02 0.00 4 17 0.00 0.00 0.20 0.00 0.00 -0.03 -0.01 -0.02 0.00 5 17 0.03 0.07 0.00 -0.05 -0.39 0.00 -0.03 -0.32 0.00 6 17 -0.03 -0.06 0.00 0.04 0.33 0.00 -0.04 -0.38 0.00 7 35 -0.11 0.08 0.00 -0.03 0.03 0.00 0.05 -0.04 0.00 8 35 0.11 -0.08 0.00 0.04 -0.04 0.00 0.04 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.284337973.732139543.41575 X 0.99968 0.02520 0.00000 Y -0.02520 0.99968 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) 0.02995 0.01086 0.00908 Rotational constants (GHZ): 0.62398 0.22634 0.18911 Zero-point vibrational energy 26455.6 (Joules/Mol) 6.32304 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.60 82.24 108.11 151.29 162.62 (Kelvin) 176.79 181.25 229.18 234.36 278.49 382.62 402.06 440.46 594.82 596.21 649.93 821.88 827.85 Zero-point correction= 0.010076 (Hartree/Particle) Thermal correction to Energy= 0.022550 Thermal correction to Enthalpy= 0.023494 Thermal correction to Gibbs Free Energy= -0.033357 Sum of electronic and zero-point Energies= -7469.526332 Sum of electronic and thermal Energies= -7469.513859 Sum of electronic and thermal Enthalpies= -7469.512915 Sum of electronic and thermal Free Energies= -7469.569766 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.150 36.780 119.653 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.373 30.818 42.433 Vibration 1 0.594 1.984 5.810 Vibration 2 0.596 1.975 4.553 Vibration 3 0.599 1.966 4.014 Vibration 4 0.605 1.945 3.357 Vibration 5 0.607 1.939 3.216 Vibration 6 0.610 1.930 3.055 Vibration 7 0.611 1.927 3.007 Vibration 8 0.621 1.892 2.558 Vibration 9 0.623 1.888 2.516 Vibration 10 0.635 1.849 2.193 Vibration 11 0.672 1.736 1.623 Vibration 12 0.680 1.712 1.537 Vibration 13 0.697 1.662 1.383 Vibration 14 0.777 1.441 0.915 Vibration 15 0.778 1.439 0.911 Vibration 16 0.810 1.357 0.791 Vibration 17 0.927 1.093 0.502 Vibration 18 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.220363D+16 15.343139 35.328884 Total V=0 0.950507D+20 19.977955 46.000942 Vib (Bot) 0.160074D+01 0.204322 0.470469 Vib (Bot) 1 0.683287D+01 0.834603 1.921745 Vib (Bot) 2 0.361380D+01 0.557965 1.284761 Vib (Bot) 3 0.274268D+01 0.438175 1.008936 Vib (Bot) 4 0.194979D+01 0.289989 0.667724 Vib (Bot) 5 0.181085D+01 0.257882 0.593795 Vib (Bot) 6 0.166203D+01 0.220639 0.508041 Vib (Bot) 7 0.161994D+01 0.209499 0.482388 Vib (Bot) 8 0.126947D+01 0.103622 0.238599 Vib (Bot) 9 0.124000D+01 0.093423 0.215115 Vib (Bot) 10 0.103264D+01 0.013949 0.032120 Vib (Bot) 11 0.728229D+00 -0.137732 -0.317140 Vib (Bot) 12 0.688208D+00 -0.162280 -0.373664 Vib (Bot) 13 0.619058D+00 -0.208269 -0.479556 Vib (Bot) 14 0.426851D+00 -0.369724 -0.851320 Vib (Bot) 15 0.425548D+00 -0.371052 -0.854378 Vib (Bot) 16 0.379094D+00 -0.421253 -0.969971 Vib (Bot) 17 0.269097D+00 -0.570090 -1.312682 Vib (Bot) 18 0.266057D+00 -0.575025 -1.324043 Vib (V=0) 0.690459D+05 4.839138 11.142527 Vib (V=0) 1 0.735114D+01 0.866355 1.994855 Vib (V=0) 2 0.414823D+01 0.617863 1.422682 Vib (V=0) 3 0.328788D+01 0.516917 1.190244 Vib (V=0) 4 0.251288D+01 0.400172 0.921431 Vib (V=0) 5 0.237861D+01 0.376323 0.866516 Vib (V=0) 6 0.223561D+01 0.349397 0.804515 Vib (V=0) 7 0.219535D+01 0.341503 0.786340 Vib (V=0) 8 0.186439D+01 0.270536 0.622933 Vib (V=0) 9 0.183702D+01 0.264113 0.608142 Vib (V=0) 10 0.164732D+01 0.216778 0.499151 Vib (V=0) 11 0.138336D+01 0.140934 0.324512 Vib (V=0) 12 0.135066D+01 0.130547 0.300597 Vib (V=0) 13 0.129576D+01 0.112524 0.259097 Vib (V=0) 14 0.115742D+01 0.063491 0.146194 Vib (V=0) 15 0.115658D+01 0.063174 0.145463 Vib (V=0) 16 0.112746D+01 0.052103 0.119972 Vib (V=0) 17 0.106781D+01 0.028496 0.065614 Vib (V=0) 18 0.106638D+01 0.027912 0.064270 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531067D+07 6.725150 15.485229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.009108157 0.008126219 -0.000063488 2 13 -0.008976228 -0.007754599 -0.000008713 3 17 -0.000062201 -0.000006401 0.000315094 4 17 -0.000007323 -0.000010749 -0.000202262 5 17 0.000577116 0.000157867 -0.000030755 6 17 -0.000541030 -0.000379024 -0.000023736 7 35 -0.010100104 -0.007205360 0.000005021 8 35 0.010001613 0.007072046 0.000008839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010100104 RMS 0.004977534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.00614 0.01157 0.01757 0.01827 Eigenvalues --- 0.02206 0.02532 0.03276 0.03873 0.05511 Eigenvalues --- 0.08460 0.11878 0.13718 0.19230 0.22105 Eigenvalues --- 0.25973 0.37357 0.37913 Angle between quadratic step and forces= 53.49 degrees. Linear search not attempted -- first point. TrRot= 0.001238 0.001320 0.000162 0.000256 0.000004 0.000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.11701 0.00911 0.00000 -0.00565 -0.00507 0.11194 Y1 1.25787 0.00813 0.00000 0.02894 0.03032 1.28819 Z1 0.00000 -0.00006 0.00000 -0.00007 0.00009 0.00009 X2 -5.56757 -0.00898 0.00000 0.00587 0.00530 -5.56227 Y2 3.55939 -0.00775 0.00000 -0.02729 -0.02882 3.53057 Z2 -0.00087 -0.00001 0.00000 0.00070 0.00088 0.00001 X3 -2.72410 -0.00006 0.00000 -0.00112 -0.00110 -2.72521 Y3 2.41016 -0.00001 0.00000 -0.00060 -0.00067 2.40948 Z3 3.07383 0.00032 0.00000 0.01506 0.01523 3.08906 X4 -2.72512 -0.00001 0.00000 -0.00023 -0.00024 -2.72536 Y4 2.40885 -0.00001 0.00000 0.00016 0.00008 2.40893 Z4 -3.07614 -0.00020 0.00000 -0.01296 -0.01279 -3.08893 X5 -6.02519 0.00058 0.00000 0.05846 0.05586 -5.96932 Y5 7.49059 0.00016 0.00000 -0.01631 -0.01805 7.47254 Z5 0.00340 -0.00003 0.00000 -0.00397 -0.00379 -0.00038 X6 0.57405 -0.00054 0.00000 -0.05747 -0.05487 0.51918 Y6 -2.67199 -0.00038 0.00000 0.01666 0.01825 -2.65374 Z6 0.00375 -0.00002 0.00000 -0.00348 -0.00332 0.00043 X7 3.49718 -0.01010 0.00000 -0.10097 -0.10174 3.39544 Y7 3.91402 -0.00721 0.00000 -0.00517 -0.00211 3.91190 Z7 -0.00243 0.00001 0.00000 0.00154 0.00169 -0.00074 X8 -8.94828 0.01000 0.00000 0.10109 0.10186 -8.84642 Y8 0.90617 0.00707 0.00000 0.00423 0.00101 0.90718 Z8 -0.00195 0.00001 0.00000 0.00181 0.00200 0.00005 Item Value Threshold Converged? Maximum Force 0.010100 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.101860 0.001800 NO RMS Displacement 0.035211 0.001200 NO Predicted change in Energy=-1.251784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-128|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|XX516| 15-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||Title Card Required||0,1|Al,0.0619195,0.66563467,0.|Al,-2.9462295,1 .88354967,-0.00046|Cl,-1.4415325,1.27539967,1.626602|Cl,-1.4420725,1.2 7470867,-1.627823|Cl,-3.1883915,3.96385067,0.001801|Cl,0.3037755,-1.41 395533,0.001984|Br,1.8506275,2.07120767,-0.001288|Br,-4.7352275,0.4795 2367,-0.001033||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.5364089|RM SD=1.105e-009|RMSF=4.978e-003|ZeroPoint=0.0100764|Thermal=0.0225497|Di pole=-0.0010294,-0.0030256,-0.0006206|DipoleDeriv=2.2356152,-0.0477643 ,-0.000177,-0.0884096,1.8656388,-0.000758,-0.0000796,-0.000783,1.23646 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835448,0.05731419,0.00000074,-0.00000018,-0.00422612,-0.00002303,-0.00 001728,-0.01101903,-0.00572304,-0.00071552,0.00076248,0.00573239,0.000 71568,0.00076285,-0.00000336,-0.00000761,0.00261983,-0.00000056,0.0000 0063,0.00055819,0.00000029,0.00000010,0.00064192,0.00001656,0.00002418 ,0.00989988||-0.00910816,-0.00812622,0.00006349,0.00897623,0.00775460, 0.00000871,0.00006220,0.00000640,-0.00031509,0.00000732,0.00001075,0.0 0020226,-0.00057712,-0.00015787,0.00003075,0.00054103,0.00037902,0.000 02374,0.01010010,0.00720536,-0.00000502,-0.01000161,-0.00707205,-0.000 00884|||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 15:18:22 2018.