Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=D:\inorganic comp lab year 2\progect\Al2Br2Cl4 trans_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; --------------- Al2Br2Cl4 trans --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.49939 -0.59782 -0.00004 Al -1.49948 0.59796 0.00004 Br 3.24247 0.79073 0.00001 Br -3.24216 -0.79108 0. Cl -1.71201 2.68396 -0.00002 Cl 0.00002 0.00028 1.6349 Cl 0.00007 0.00025 -1.63492 Cl 1.71136 -2.68388 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.499390 -0.597818 -0.000036 2 13 0 -1.499475 0.597956 0.000038 3 35 0 3.242465 0.790734 0.000010 4 35 0 -3.242163 -0.791079 -0.000003 5 17 0 -1.712008 2.683961 -0.000019 6 17 0 0.000024 0.000278 1.634900 7 17 0 0.000066 0.000248 -1.634915 8 17 0 1.711361 -2.683882 0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228477 0.000000 3 Br 2.228539 4.745857 0.000000 4 Br 4.745490 2.228538 6.674768 0.000000 5 Cl 4.591639 2.096804 5.303877 3.797009 0.000000 6 Cl 2.297571 2.297496 3.716330 3.716306 3.578571 7 Cl 2.297495 2.297596 3.716315 3.716340 3.578603 8 Cl 2.096806 4.591288 3.797004 5.302839 6.366568 6 7 8 6 Cl 0.000000 7 Cl 3.269815 0.000000 8 Cl 3.578578 3.578561 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 -1.499390 -0.597818 0.000036 2 13 0 1.499475 0.597956 -0.000038 3 35 0 -3.242465 0.790734 -0.000010 4 35 0 3.242163 -0.791079 0.000003 5 17 0 1.712008 2.683961 0.000019 6 17 0 -0.000024 0.000278 -1.634900 7 17 0 -0.000066 0.000248 1.634915 8 17 0 -1.711361 -2.683882 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255850 0.2325349 0.1938308 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 1673.6860801521 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= 6.80D-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) = -7469.53758997 A.U. after 13 cycles NFock= 13 Conv=0.12D-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 0.14164117D+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= 1.00D+02 3.24D+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= 1.07D+01 7.14D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 2.20D-01 8.68D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.70D-02 1.99D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 5.97D-05 1.72D-03. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.29D-07 6.70D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.00D-10 2.74D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 2.68D-13 9.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 110.95 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 -- -482.92852-482.92842-101.60399-101.60399-101.55031 Alpha occ. eigenvalues -- -101.55031 -61.89142 -61.89047 -56.40783 -56.40781 Alpha occ. eigenvalues -- -56.40605 -56.40597 -56.40596 -56.40594 -56.16933 Alpha occ. eigenvalues -- -56.16932 -9.52437 -9.52435 -9.46893 -9.46892 Alpha occ. eigenvalues -- -8.60041 -8.60012 -7.28311 -7.28308 -7.28237 Alpha occ. eigenvalues -- -7.28236 -7.27887 -7.27883 -7.22930 -7.22930 Alpha occ. eigenvalues -- -7.22468 -7.22467 -7.22448 -7.22447 -6.54927 Alpha occ. eigenvalues -- -6.54927 -6.54265 -6.54265 -6.54240 -6.54240 Alpha occ. eigenvalues -- -4.24705 -4.24704 -2.80158 -2.80158 -2.80080 Alpha occ. eigenvalues -- -2.80077 -2.79891 -2.79890 -2.66575 -2.66575 Alpha occ. eigenvalues -- -2.66378 -2.66378 -2.66358 -2.66358 -2.65830 Alpha occ. eigenvalues -- -2.65830 -2.65829 -2.65829 -0.90341 -0.88085 Alpha occ. eigenvalues -- -0.83151 -0.82965 -0.78315 -0.78214 -0.50474 Alpha occ. eigenvalues -- -0.50283 -0.45693 -0.42797 -0.42517 -0.40690 Alpha occ. eigenvalues -- -0.40372 -0.39506 -0.38834 -0.36982 -0.35121 Alpha occ. eigenvalues -- -0.34809 -0.34450 -0.34234 -0.32553 -0.31978 Alpha occ. eigenvalues -- -0.31972 -0.31762 Alpha virt. eigenvalues -- -0.05286 -0.03703 -0.02562 0.01779 0.02225 Alpha virt. eigenvalues -- 0.03209 0.03651 0.05698 0.08160 0.11842 Alpha virt. eigenvalues -- 0.12708 0.14900 0.15202 0.16801 0.17976 Alpha virt. eigenvalues -- 0.19320 0.26131 0.29494 0.29694 0.31339 Alpha virt. eigenvalues -- 0.31442 0.33151 0.33777 0.37019 0.37254 Alpha virt. eigenvalues -- 0.38294 0.39163 0.41090 0.42615 0.43973 Alpha virt. eigenvalues -- 0.44055 0.44175 0.44408 0.45647 0.46712 Alpha virt. eigenvalues -- 0.48426 0.50103 0.51969 0.52969 0.53443 Alpha virt. eigenvalues -- 0.53999 0.54813 0.54846 0.55708 0.57167 Alpha virt. eigenvalues -- 0.57750 0.58174 0.61008 0.61855 0.64348 Alpha virt. eigenvalues -- 0.64738 0.64994 0.65799 0.66292 0.67654 Alpha virt. eigenvalues -- 0.70551 0.71286 0.75543 0.80407 0.82442 Alpha virt. eigenvalues -- 0.85010 0.85300 0.85752 0.86493 0.86717 Alpha virt. eigenvalues -- 0.89138 0.91487 0.91720 0.95302 0.96074 Alpha virt. eigenvalues -- 0.96508 0.97382 1.00317 1.02797 1.09690 Alpha virt. eigenvalues -- 1.09728 1.10331 1.15212 1.25948 1.26503 Alpha virt. eigenvalues -- 1.67591 1.72990 2.04453 2.05008 4.20693 Alpha virt. eigenvalues -- 4.24358 4.26281 4.28556 8.73597 8.79116 Alpha virt. eigenvalues -- 75.73858 76.80190 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.92852-482.92842-101.60399-101.60399-101.55031 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00003 0.00000 -0.00001 -0.00001 0.00000 3 2PX 0.00000 -0.00002 -0.00001 -0.00001 0.00000 4 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 6 3S -0.00032 -0.00028 -0.00003 -0.00002 0.00002 7 3PX -0.00013 0.00004 0.00005 0.00004 0.00002 8 3PY -0.00004 0.00002 0.00002 0.00002 0.00001 9 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 10 4S 0.00226 0.00264 -0.00012 -0.00009 -0.00007 11 4PX -0.00135 -0.00064 -0.00003 -0.00002 -0.00007 12 4PY 0.00219 0.00104 -0.00001 -0.00001 0.00005 13 4PZ 0.00000 0.00000 0.00006 -0.00009 0.00000 14 5XX 0.00002 0.00002 0.00004 0.00003 0.00001 15 5YY 0.00003 0.00001 -0.00001 0.00000 0.00000 16 5ZZ 0.00008 0.00006 0.00006 0.00004 0.00000 17 5XY 0.00006 0.00010 0.00003 0.00002 0.00001 18 5XZ 0.00000 0.00000 -0.00005 0.00007 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 0.00003 0.00000 -0.00001 -0.00001 -0.00002 22 2PX 0.00000 -0.00002 0.00001 0.00001 0.00000 23 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00001 -0.00001 0.00000 25 3S -0.00032 0.00028 -0.00003 -0.00002 0.00013 26 3PX 0.00013 0.00004 -0.00005 -0.00004 0.00000 27 3PY 0.00004 0.00002 -0.00002 -0.00002 0.00008 28 3PZ 0.00000 0.00000 -0.00005 0.00007 0.00000 29 4S 0.00227 -0.00263 -0.00012 -0.00009 -0.00018 30 4PX 0.00135 -0.00063 0.00003 0.00002 0.00000 31 4PY -0.00220 0.00103 0.00001 0.00001 -0.00024 32 4PZ 0.00000 0.00000 0.00006 -0.00009 0.00000 33 5XX 0.00002 -0.00002 0.00004 0.00003 -0.00006 34 5YY 0.00003 -0.00001 -0.00001 0.00000 0.00003 35 5ZZ 0.00008 -0.00006 0.00006 0.00004 -0.00005 36 5XY 0.00006 -0.00010 0.00003 0.00002 0.00001 37 5XZ 0.00000 0.00000 0.00005 -0.00007 0.00000 38 5YZ 0.00000 0.00000 0.00002 -0.00003 0.00000 39 3 Br 1S 0.70192 0.70507 0.00000 0.00000 0.00000 40 2S 0.02306 0.02301 -0.00001 -0.00001 0.00000 41 3S -0.03148 -0.03112 0.00002 0.00002 -0.00001 42 4S -0.03175 -0.03136 0.00003 0.00002 -0.00001 43 5S -0.01576 -0.01625 0.00002 0.00002 0.00001 44 6S -0.02130 -0.01886 0.00002 0.00002 -0.00006 45 7PX 0.00002 0.00002 0.00000 0.00000 0.00000 46 7PY -0.00001 -0.00001 0.00000 0.00000 0.00000 47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PX -0.00007 -0.00006 0.00000 0.00000 0.00000 49 8PY 0.00004 0.00004 0.00000 0.00000 0.00000 50 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PX 0.00038 0.00032 0.00001 0.00001 0.00000 52 9PY -0.00023 -0.00019 0.00000 0.00000 0.00000 53 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 10PX -0.00112 -0.00089 -0.00001 0.00000 0.00001 55 10PY 0.00066 0.00053 -0.00001 -0.00001 0.00001 56 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 11XX 0.03040 0.02997 -0.00003 -0.00002 0.00001 58 11YY 0.03039 0.02996 -0.00003 -0.00002 0.00001 59 11ZZ 0.03040 0.02996 -0.00003 -0.00002 0.00001 60 11XY -0.00001 0.00000 0.00000 0.00000 0.00000 61 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 12XX 0.00923 0.00869 -0.00001 -0.00001 0.00001 64 12YY 0.00932 0.00874 0.00001 0.00000 0.00001 65 12ZZ 0.00930 0.00875 0.00000 0.00000 0.00001 66 12XY 0.00005 0.00002 0.00000 0.00000 0.00000 67 12XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 68 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 4 Br 1S 0.70510 -0.70189 0.00000 0.00000 0.00000 70 2S 0.02317 -0.02291 -0.00001 -0.00001 0.00001 71 3S -0.03163 0.03097 0.00002 0.00002 -0.00002 72 4S -0.03189 0.03121 0.00003 0.00002 -0.00001 73 5S -0.01583 0.01618 0.00002 0.00002 0.00005 74 6S -0.02138 0.01876 0.00002 0.00002 -0.00018 75 7PX -0.00002 0.00002 0.00000 0.00000 0.00000 76 7PY 0.00001 -0.00001 0.00000 0.00000 0.00000 77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 8PX 0.00007 -0.00006 0.00000 0.00000 0.00000 79 8PY -0.00004 0.00004 0.00000 0.00000 0.00000 80 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9PX -0.00038 0.00032 -0.00001 -0.00001 -0.00002 82 9PY 0.00023 -0.00019 0.00000 0.00000 0.00000 83 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10PX 0.00113 -0.00088 0.00001 0.00000 0.00003 85 10PY -0.00066 0.00052 0.00001 0.00001 0.00002 86 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 11XX 0.03054 -0.02983 -0.00003 -0.00002 0.00002 88 11YY 0.03053 -0.02982 -0.00003 -0.00002 0.00002 89 11ZZ 0.03053 -0.02982 -0.00003 -0.00002 0.00002 90 11XY -0.00001 0.00000 0.00000 0.00000 0.00000 91 11XZ 0.00000 0.00000 0.00000 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5YZ 0.05194 20 2 Al 1S 1.99884 21 2S 1.99023 22 2PX 1.98752 23 2PY 1.98846 24 2PZ 1.98732 25 3S 0.87177 26 3PX 0.42811 27 3PY 0.49197 28 3PZ 0.32815 29 4S -0.04262 30 4PX 0.08831 31 4PY 0.05265 32 4PZ 0.06752 33 5XX 0.02054 34 5YY 0.05795 35 5ZZ -0.01409 36 5XY 0.08040 37 5XZ 0.07197 38 5YZ 0.05194 39 3 Br 1S 2.00285 40 2S 2.19078 41 3S 0.73292 42 4S 1.66316 43 5S 1.19802 44 6S 0.70326 45 7PX 1.99694 46 7PY 1.99709 47 7PZ 1.99728 48 8PX 1.99282 49 8PY 1.99317 50 8PZ 1.99368 51 9PX 0.92521 52 9PY 0.95501 53 9PZ 0.99680 54 10PX 0.69685 55 10PY 0.77217 56 10PZ 0.89237 57 11XX 1.05587 58 11YY 1.05640 59 11ZZ 1.05673 60 11XY 1.99036 61 11XZ 1.99066 62 11YZ 1.99075 63 12XX 0.09629 64 12YY 0.08612 65 12ZZ 0.07278 66 12XY 0.01821 67 12XZ 0.01267 68 12YZ 0.01122 69 4 Br 1S 2.00285 70 2S 2.19078 71 3S 0.73292 72 4S 1.66316 73 5S 1.19802 74 6S 0.70326 75 7PX 1.99694 76 7PY 1.99709 77 7PZ 1.99728 78 8PX 1.99282 79 8PY 1.99317 80 8PZ 1.99368 81 9PX 0.92525 82 9PY 0.95498 83 9PZ 0.99681 84 10PX 0.69692 85 10PY 0.77210 86 10PZ 0.89237 87 11XX 1.05587 88 11YY 1.05640 89 11ZZ 1.05673 90 11XY 1.99036 91 11XZ 1.99066 92 11YZ 1.99075 93 12XX 0.09628 94 12YY 0.08613 95 12ZZ 0.07278 96 12XY 0.01821 97 12XZ 0.01267 98 12YZ 0.01122 99 5 Cl 1S 1.99864 100 2S 1.98843 101 2PX 1.99164 102 2PY 1.99002 103 2PZ 1.99172 104 3S 1.45720 105 3PX 1.26855 106 3PY 1.11779 107 3PZ 1.25895 108 4S 0.53764 109 4PX 0.61185 110 4PY 0.37916 111 4PZ 0.63808 112 5XX -0.02081 113 5YY 0.00264 114 5ZZ -0.02042 115 5XY 0.00226 116 5XZ 0.00007 117 5YZ 0.00202 118 6 Cl 1S 1.99865 119 2S 1.98851 120 2PX 1.99036 121 2PY 1.99176 122 2PZ 1.99084 123 3S 1.45638 124 3PX 1.19014 125 3PY 1.28963 126 3PZ 1.20246 127 4S 0.53775 128 4PX 0.47418 129 4PY 0.59659 130 4PZ 0.47686 131 5XX -0.00671 132 5YY -0.02120 133 5ZZ -0.00648 134 5XY 0.00081 135 5XZ 0.00630 136 5YZ 0.00238 137 7 Cl 1S 1.99865 138 2S 1.98851 139 2PX 1.99036 140 2PY 1.99176 141 2PZ 1.99084 142 3S 1.45638 143 3PX 1.19014 144 3PY 1.28963 145 3PZ 1.20246 146 4S 0.53775 147 4PX 0.47419 148 4PY 0.59660 149 4PZ 0.47687 150 5XX -0.00671 151 5YY -0.02120 152 5ZZ -0.00648 153 5XY 0.00081 154 5XZ 0.00630 155 5YZ 0.00238 156 8 Cl 1S 1.99864 157 2S 1.98843 158 2PX 1.99164 159 2PY 1.99002 160 2PZ 1.99172 161 3S 1.45719 162 3PX 1.26856 163 3PY 1.11778 164 3PZ 1.25895 165 4S 0.53764 166 4PX 0.61186 167 4PY 0.37915 168 4PZ 0.63808 169 5XX -0.02081 170 5YY 0.00264 171 5ZZ -0.02042 172 5XY 0.00225 173 5XZ 0.00007 174 5YZ 0.00202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273440 -0.033202 0.465903 -0.003959 -0.003731 0.197166 2 Al -0.033202 11.273441 -0.003958 0.465901 0.414110 0.197198 3 Br 0.465903 -0.003958 34.732941 -0.000002 -0.000013 -0.019472 4 Br -0.003959 0.465901 -0.000002 34.732941 -0.017494 -0.019474 5 Cl -0.003731 0.414110 -0.000013 -0.017494 16.841209 -0.019328 6 Cl 0.197166 0.197198 -0.019472 -0.019474 -0.019328 16.891162 7 Cl 0.197199 0.197160 -0.019473 -0.019473 -0.019326 -0.048702 8 Cl 0.414108 -0.003732 -0.017494 -0.000013 -0.000004 -0.019327 7 8 1 Al 0.197199 0.414108 2 Al 0.197160 -0.003732 3 Br -0.019473 -0.017494 4 Br -0.019473 -0.000013 5 Cl -0.019326 -0.000004 6 Cl -0.048702 -0.019327 7 Cl 16.891176 -0.019329 8 Cl -0.019329 16.841217 Mulliken charges: 1 1 Al 0.493077 2 Al 0.493083 3 Br -0.138431 4 Br -0.138427 5 Cl -0.195423 6 Cl -0.159222 7 Cl -0.159233 8 Cl -0.195426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493077 2 Al 0.493083 3 Br -0.138431 4 Br -0.138427 5 Cl -0.195423 6 Cl -0.159222 7 Cl -0.159233 8 Cl -0.195426 APT charges: 1 1 Al 1.772938 2 Al 1.772948 3 Br -0.483865 4 Br -0.483856 5 Cl -0.580837 6 Cl -0.708247 7 Cl -0.708249 8 Cl -0.580831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.772938 2 Al 1.772948 3 Br -0.483865 4 Br -0.483856 5 Cl -0.580837 6 Cl -0.708247 7 Cl -0.708249 8 Cl -0.580831 Electronic spatial extent (au): = 4837.9436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4800 YY= -120.1065 ZZ= -108.9147 XY= -3.2258 XZ= -0.0003 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3129 YY= -4.9394 ZZ= 6.2523 XY= -3.2258 XZ= -0.0003 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0106 YYY= -0.0108 ZZZ= -0.0004 XYY= -0.0037 XXY= -0.0057 XXZ= 0.0000 XZZ= -0.0025 YZZ= -0.0024 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3207.1061 YYYY= -1451.6161 ZZZZ= -524.0223 XXXY= -186.2837 XXXZ= 0.0009 YYYX= -177.3704 YYYZ= 0.0003 ZZZX= 0.0012 ZZZY= -0.0004 XXYY= -780.2195 XXZZ= -614.1779 YYZZ= -328.4016 XXYZ= -0.0017 YYXZ= 0.0005 ZZXY= -39.4794 N-N= 1.673686080152D+03 E-N=-2.114351514513D+04 KE= 7.430279914146D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.928515 583.734374 2 O -482.928415 583.706986 3 O -101.603987 136.906415 4 O -101.603985 136.906434 5 O -101.550311 136.906801 6 O -101.550309 136.906801 7 O -61.891418 119.412101 8 O -61.890471 119.462852 9 O -56.407832 117.126846 10 O -56.407811 117.127631 11 O -56.406055 117.136832 12 O -56.405971 117.140166 13 O -56.405959 117.142985 14 O -56.405944 117.143578 15 O -56.169327 79.149935 16 O -56.169321 79.150750 17 O -9.524375 21.541660 18 O -9.524352 21.542230 19 O -9.468930 21.543775 20 O -9.468921 21.544113 21 O -8.600410 27.590835 22 O -8.600120 27.598754 23 O -7.283105 20.531603 24 O -7.283081 20.536165 25 O -7.282366 20.540382 26 O -7.282362 20.542442 27 O -7.278865 20.545019 28 O -7.278832 20.550679 29 O -7.229302 20.537739 30 O -7.229299 20.537845 31 O -7.224677 20.549416 32 O -7.224674 20.549681 33 O -7.224482 20.546786 34 O -7.224474 20.548101 35 O -6.549272 26.129592 36 O -6.549271 26.129826 37 O -6.542649 26.145164 38 O -6.542648 26.145422 39 O -6.542404 26.142575 40 O -6.542399 26.144081 41 O -4.247046 10.772505 42 O -4.247043 10.773466 43 O -2.801585 9.815832 44 O -2.801583 9.815862 45 O -2.800804 9.808012 46 O -2.800768 9.807796 47 O -2.798912 9.806538 48 O -2.798903 9.808102 49 O -2.665751 21.384378 50 O -2.665751 21.384400 51 O -2.663777 21.394542 52 O -2.663777 21.394553 53 O -2.663583 21.394126 54 O -2.663583 21.394255 55 O -2.658299 21.403011 56 O -2.658299 21.403043 57 O -2.658293 21.402956 58 O -2.658293 21.402986 59 O -0.903410 2.898033 60 O -0.880853 3.162602 61 O -0.831514 3.062509 62 O -0.829646 3.104080 63 O -0.783149 3.745627 64 O -0.782145 3.771955 65 O -0.504735 2.048545 66 O -0.502832 2.145491 67 O -0.456929 2.092811 68 O -0.427971 2.076034 69 O -0.425170 2.244343 70 O -0.406903 2.466026 71 O -0.403721 2.348109 72 O -0.395060 2.263847 73 O -0.388344 2.398921 74 O -0.369819 2.511320 75 O -0.351206 2.176551 76 O -0.348093 2.221998 77 O -0.344502 2.292311 78 O -0.342341 2.327905 79 O -0.325533 2.336185 80 O -0.319780 2.411041 81 O -0.319723 2.439866 82 O -0.317624 2.452117 83 V -0.052865 2.395971 84 V -0.037030 2.678948 85 V -0.025625 1.504895 86 V 0.017785 1.253467 87 V 0.022247 1.680862 88 V 0.032086 1.639874 89 V 0.036512 1.465977 90 V 0.056979 1.327781 91 V 0.081597 1.171044 92 V 0.118419 1.089894 93 V 0.127081 1.422154 94 V 0.148996 1.214042 95 V 0.152022 1.470246 96 V 0.168008 1.572983 97 V 0.179759 1.516525 98 V 0.193198 1.133603 99 V 0.261307 1.485391 100 V 0.294938 2.045500 101 V 0.296937 1.589730 102 V 0.313385 1.890544 103 V 0.314424 1.813721 104 V 0.331509 1.796136 105 V 0.337772 1.804018 106 V 0.370185 1.589901 107 V 0.372536 2.056747 108 V 0.382943 1.771797 109 V 0.391633 2.404990 110 V 0.410903 2.053840 111 V 0.426152 2.198770 112 V 0.439734 2.316446 113 V 0.440555 2.245458 114 V 0.441754 2.172709 115 V 0.444084 2.284078 116 V 0.456466 1.941568 117 V 0.467120 2.968770 118 V 0.484263 2.700201 119 V 0.501029 2.325918 120 V 0.519694 2.156836 121 V 0.529685 2.593369 122 V 0.534434 2.873078 123 V 0.539993 2.874979 124 V 0.548129 2.564599 125 V 0.548463 2.166452 126 V 0.557080 2.437367 127 V 0.571666 2.649734 128 V 0.577496 2.446649 129 V 0.581739 3.109817 130 V 0.610076 2.522210 131 V 0.618550 2.970568 132 V 0.643483 3.221717 133 V 0.647377 2.778394 134 V 0.649943 3.364329 135 V 0.657986 3.192863 136 V 0.662921 2.679740 137 V 0.676545 2.667806 138 V 0.705507 3.010761 139 V 0.712857 2.907815 140 V 0.755429 2.659144 141 V 0.804072 2.688679 142 V 0.824415 2.645198 143 V 0.850102 2.733152 144 V 0.852995 2.626899 145 V 0.857517 2.640442 146 V 0.864933 2.644387 147 V 0.867175 2.650103 148 V 0.891385 2.821320 149 V 0.914866 2.733130 150 V 0.917203 2.771644 151 V 0.953020 3.043127 152 V 0.960742 2.658732 153 V 0.965077 2.673808 154 V 0.973821 2.955897 155 V 1.003174 2.914625 156 V 1.027972 2.883551 157 V 1.096896 2.790887 158 V 1.097283 3.121159 159 V 1.103314 3.185657 160 V 1.152124 2.939033 161 V 1.259481 3.169035 162 V 1.265032 3.164249 163 V 1.675909 6.586545 164 V 1.729902 6.603696 165 V 2.044533 6.208402 166 V 2.050083 6.103578 167 V 4.206928 14.882164 168 V 4.243578 14.796691 169 V 4.262815 14.855098 170 V 4.285557 14.804823 171 V 8.735970 33.741981 172 V 8.791157 33.906431 173 V 75.738583 347.501852 174 V 76.801899 351.641368 Total kinetic energy from orbitals= 7.430279914146D+03 Exact polarizability: 127.880 -3.209 117.784 0.000 0.000 87.180 Approx polarizability: 169.987 -12.199 176.871 0.001 0.000 136.364 ******************************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: Al2Br2Cl4 trans 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 -55.45011 2 Al 1 S Cor( 2S) 1.99946 -4.93077 3 Al 1 S Val( 3S) 0.62080 -0.22108 4 Al 1 S Ryd( 4S) 0.00096 0.17147 5 Al 1 S Ryd( 5S) 0.00001 1.97371 6 Al 1 px Cor( 2p) 1.99992 -2.79759 7 Al 1 px Val( 3p) 0.33054 -0.05150 8 Al 1 px Ryd( 4p) 0.00604 0.16628 9 Al 1 py Cor( 2p) 1.99995 -2.79531 10 Al 1 py Val( 3p) 0.34009 -0.03161 11 Al 1 py Ryd( 4p) 0.00773 0.17691 12 Al 1 pz Cor( 2p) 1.99992 -2.79960 13 Al 1 pz Val( 3p) 0.30031 -0.05830 14 Al 1 pz Ryd( 4p) 0.00421 0.14695 15 Al 1 dxy Ryd( 3d) 0.01430 0.49104 16 Al 1 dxz Ryd( 3d) 0.01115 0.49663 17 Al 1 dyz Ryd( 3d) 0.00926 0.43094 18 Al 1 dx2y2 Ryd( 3d) 0.01486 0.50957 19 Al 1 dz2 Ryd( 3d) 0.00488 0.47543 20 Al 2 S Cor( 1S) 2.00000 -55.45011 21 Al 2 S Cor( 2S) 1.99946 -4.93076 22 Al 2 S Val( 3S) 0.62080 -0.22108 23 Al 2 S Ryd( 4S) 0.00096 0.17147 24 Al 2 S Ryd( 5S) 0.00001 1.97371 25 Al 2 px Cor( 2p) 1.99992 -2.79759 26 Al 2 px Val( 3p) 0.33052 -0.05150 27 Al 2 px Ryd( 4p) 0.00604 0.16628 28 Al 2 py Cor( 2p) 1.99995 -2.79531 29 Al 2 py Val( 3p) 0.34010 -0.03161 30 Al 2 py Ryd( 4p) 0.00773 0.17691 31 Al 2 pz Cor( 2p) 1.99992 -2.79960 32 Al 2 pz Val( 3p) 0.30030 -0.05830 33 Al 2 pz Ryd( 4p) 0.00421 0.14695 34 Al 2 dxy Ryd( 3d) 0.01430 0.49106 35 Al 2 dxz Ryd( 3d) 0.01115 0.49665 36 Al 2 dyz Ryd( 3d) 0.00926 0.43092 37 Al 2 dx2y2 Ryd( 3d) 0.01486 0.50954 38 Al 2 dz2 Ryd( 3d) 0.00488 0.47543 39 Br 3 S Cor( 1S) 2.00000 -476.57087 40 Br 3 S Cor( 2S) 1.99992 -68.05476 41 Br 3 S Cor( 3S) 1.99979 -8.33531 42 Br 3 S Val( 4S) 1.88568 -1.14562 43 Br 3 S Ryd( 6S) 0.00021 19.34508 44 Br 3 S Ryd( 5S) 0.00017 0.61743 45 Br 3 S Ryd( 8S) 0.00000 44.83225 46 Br 3 S Ryd( 7S) 0.00000 21.98704 47 Br 3 px Cor( 2p) 1.99999 -55.10690 48 Br 3 px Cor( 3p) 1.99993 -7.84024 49 Br 3 px Val( 4p) 1.77157 -0.33168 50 Br 3 px Ryd( 5p) 0.00051 0.83935 51 Br 3 py Cor( 2p) 1.99999 -55.10643 52 Br 3 py Cor( 3p) 1.99995 -7.83891 53 Br 3 py Val( 4p) 1.82776 -0.32552 54 Br 3 py Ryd( 5p) 0.00047 0.67332 55 Br 3 pz Cor( 2p) 2.00000 -55.10574 56 Br 3 pz Cor( 3p) 1.99998 -7.83699 57 Br 3 pz Val( 4p) 1.91219 -0.31592 58 Br 3 pz Ryd( 5p) 0.00020 0.55819 59 Br 3 dxy Cor( 3d) 1.99996 -2.66371 60 Br 3 dxy Ryd( 4d) 0.00244 0.72259 61 Br 3 dxz Cor( 3d) 1.99999 -2.66168 62 Br 3 dxz Ryd( 4d) 0.00154 0.50513 63 Br 3 dyz Cor( 3d) 1.99999 -2.66037 64 Br 3 dyz Ryd( 4d) 0.00099 0.48911 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.66356 66 Br 3 dx2y2 Ryd( 4d) 0.00241 0.55956 67 Br 3 dz2 Cor( 3d) 1.99998 -2.66023 68 Br 3 dz2 Ryd( 4d) 0.00077 0.54908 69 Br 4 S Cor( 1S) 2.00000 -476.57087 70 Br 4 S Cor( 2S) 1.99992 -68.05476 71 Br 4 S Cor( 3S) 1.99979 -8.33531 72 Br 4 S Val( 4S) 1.88568 -1.14562 73 Br 4 S Ryd( 6S) 0.00021 19.34510 74 Br 4 S Ryd( 5S) 0.00017 0.61752 75 Br 4 S Ryd( 8S) 0.00000 44.83193 76 Br 4 S Ryd( 7S) 0.00000 21.98723 77 Br 4 px Cor( 2p) 1.99999 -55.10688 78 Br 4 px Cor( 3p) 1.99993 -7.84026 79 Br 4 px Val( 4p) 1.77163 -0.33167 80 Br 4 px Ryd( 5p) 0.00051 0.83931 81 Br 4 py Cor( 2p) 1.99999 -55.10642 82 Br 4 py Cor( 3p) 1.99995 -7.83893 83 Br 4 py Val( 4p) 1.82770 -0.32553 84 Br 4 py Ryd( 5p) 0.00047 0.67338 85 Br 4 pz Cor( 2p) 2.00000 -55.10572 86 Br 4 pz Cor( 3p) 1.99998 -7.83701 87 Br 4 pz Val( 4p) 1.91219 -0.31592 88 Br 4 pz Ryd( 5p) 0.00020 0.55819 89 Br 4 dxy Cor( 3d) 1.99996 -2.66371 90 Br 4 dxy Ryd( 4d) 0.00244 0.72263 91 Br 4 dxz Cor( 3d) 1.99999 -2.66168 92 Br 4 dxz Ryd( 4d) 0.00154 0.50511 93 Br 4 dyz Cor( 3d) 1.99999 -2.66037 94 Br 4 dyz Ryd( 4d) 0.00099 0.48913 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.66356 96 Br 4 dx2y2 Ryd( 4d) 0.00241 0.55952 97 Br 4 dz2 Cor( 3d) 1.99998 -2.66023 98 Br 4 dz2 Ryd( 4d) 0.00077 0.54908 99 Cl 5 S Cor( 1S) 2.00000 -100.47888 100 Cl 5 S Cor( 2S) 1.99978 -10.19336 101 Cl 5 S Val( 3S) 1.88734 -1.08749 102 Cl 5 S Ryd( 4S) 0.00019 0.70073 103 Cl 5 S Ryd( 5S) 0.00002 4.25530 104 Cl 5 px Cor( 2p) 1.99998 -7.22057 105 Cl 5 px Val( 3p) 1.92954 -0.33701 106 Cl 5 px Ryd( 4p) 0.00029 0.60392 107 Cl 5 py Cor( 2p) 1.99994 -7.22486 108 Cl 5 py Val( 3p) 1.74442 -0.37034 109 Cl 5 py Ryd( 4p) 0.00123 0.50151 110 Cl 5 pz Cor( 2p) 1.99999 -7.22074 111 Cl 5 pz Val( 3p) 1.92539 -0.33813 112 Cl 5 pz Ryd( 4p) 0.00036 0.51406 113 Cl 5 dxy Ryd( 3d) 0.00137 0.90419 114 Cl 5 dxz Ryd( 3d) 0.00003 0.85786 115 Cl 5 dyz Ryd( 3d) 0.00124 0.89171 116 Cl 5 dx2y2 Ryd( 3d) 0.00241 1.02840 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91624 118 Cl 6 S Cor( 1S) 2.00000 -100.50928 119 Cl 6 S Cor( 2S) 1.99979 -10.28389 120 Cl 6 S Val( 3S) 1.86795 -1.12262 121 Cl 6 S Ryd( 4S) 0.00063 0.73372 122 Cl 6 S Ryd( 5S) 0.00001 4.20446 123 Cl 6 px Cor( 2p) 1.99994 -7.27764 124 Cl 6 px Val( 3p) 1.79228 -0.40579 125 Cl 6 px Ryd( 4p) 0.00016 0.65189 126 Cl 6 py Cor( 2p) 1.99998 -7.27484 127 Cl 6 py Val( 3p) 1.92788 -0.39306 128 Cl 6 py Ryd( 4p) 0.00014 0.54000 129 Cl 6 pz Cor( 2p) 1.99997 -7.27763 130 Cl 6 pz Val( 3p) 1.83872 -0.41717 131 Cl 6 pz Ryd( 4p) 0.00024 0.53863 132 Cl 6 dxy Ryd( 3d) 0.00036 0.84514 133 Cl 6 dxz Ryd( 3d) 0.00306 0.96045 134 Cl 6 dyz Ryd( 3d) 0.00148 0.84023 135 Cl 6 dx2y2 Ryd( 3d) 0.00039 0.84915 136 Cl 6 dz2 Ryd( 3d) 0.00194 0.84564 137 Cl 7 S Cor( 1S) 2.00000 -100.50928 138 Cl 7 S Cor( 2S) 1.99979 -10.28389 139 Cl 7 S Val( 3S) 1.86796 -1.12262 140 Cl 7 S Ryd( 4S) 0.00063 0.73372 141 Cl 7 S Ryd( 5S) 0.00001 4.20446 142 Cl 7 px Cor( 2p) 1.99994 -7.27764 143 Cl 7 px Val( 3p) 1.79228 -0.40579 144 Cl 7 px Ryd( 4p) 0.00016 0.65189 145 Cl 7 py Cor( 2p) 1.99998 -7.27484 146 Cl 7 py Val( 3p) 1.92788 -0.39306 147 Cl 7 py Ryd( 4p) 0.00014 0.54000 148 Cl 7 pz Cor( 2p) 1.99997 -7.27763 149 Cl 7 pz Val( 3p) 1.83872 -0.41717 150 Cl 7 pz Ryd( 4p) 0.00024 0.53863 151 Cl 7 dxy Ryd( 3d) 0.00036 0.84514 152 Cl 7 dxz Ryd( 3d) 0.00306 0.96045 153 Cl 7 dyz Ryd( 3d) 0.00148 0.84023 154 Cl 7 dx2y2 Ryd( 3d) 0.00039 0.84915 155 Cl 7 dz2 Ryd( 3d) 0.00194 0.84564 156 Cl 8 S Cor( 1S) 2.00000 -100.47886 157 Cl 8 S Cor( 2S) 1.99978 -10.19336 158 Cl 8 S Val( 3S) 1.88734 -1.08749 159 Cl 8 S Ryd( 4S) 0.00019 0.70070 160 Cl 8 S Ryd( 5S) 0.00002 4.25530 161 Cl 8 px Cor( 2p) 1.99998 -7.22057 162 Cl 8 px Val( 3p) 1.92955 -0.33700 163 Cl 8 px Ryd( 4p) 0.00029 0.60394 164 Cl 8 py Cor( 2p) 1.99994 -7.22486 165 Cl 8 py Val( 3p) 1.74441 -0.37034 166 Cl 8 py Ryd( 4p) 0.00123 0.50151 167 Cl 8 pz Cor( 2p) 1.99999 -7.22074 168 Cl 8 pz Val( 3p) 1.92539 -0.33813 169 Cl 8 pz Ryd( 4p) 0.00036 0.51406 170 Cl 8 dxy Ryd( 3d) 0.00137 0.90417 171 Cl 8 dxz Ryd( 3d) 0.00003 0.85786 172 Cl 8 dyz Ryd( 3d) 0.00124 0.89172 173 Cl 8 dx2y2 Ryd( 3d) 0.00241 1.02843 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91624 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.33562 9.99926 1.59173 0.07339 11.66438 Al 2 1.33563 9.99926 1.59173 0.07339 11.66437 Br 3 -0.40637 27.99945 7.39721 0.00971 35.40637 Br 4 -0.40636 27.99945 7.39721 0.00971 35.40636 Cl 5 -0.49433 9.99970 7.48670 0.00793 17.49433 Cl 6 -0.43493 9.99969 7.42683 0.00841 17.43493 Cl 7 -0.43493 9.99969 7.42683 0.00841 17.43493 Cl 8 -0.49433 9.99970 7.48670 0.00793 17.49433 ======================================================================= * Total * 0.00000 115.99618 47.80494 0.19888 164.00000 Natural Population -------------------------------------------------------- Core 115.99618 ( 99.9967% of 116) Valence 47.80494 ( 99.5936% of 48) Natural Minimal Basis 163.80112 ( 99.8787% of 164) Natural Rydberg Basis 0.19888 ( 0.1213% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.97)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.89)4p( 5.51)4d( 0.01) Br 4 [core]4S( 1.89)4p( 5.51)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96566 1.03434 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99616 ( 99.997% of 116) Valence Lewis 46.96950 ( 97.853% of 48) ================== ============================ Total Lewis 162.96566 ( 99.369% of 164) ----------------------------------------------------- Valence non-Lewis 0.84566 ( 0.516% of 164) Rydberg non-Lewis 0.18868 ( 0.115% of 164) ================== ============================ Total non-Lewis 1.03434 ( 0.631% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97139) BD ( 1)Al 1 -Br 3 ( 20.27%) 0.4503*Al 1 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 -0.0001 -0.6689 -0.0463 0.0000 0.4735 0.0366 0.0000 0.0000 0.0000 -0.1343 0.0000 0.0000 0.0195 -0.0628 ( 79.73%) 0.8929*Br 3 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.6814 0.0143 0.0000 0.0000 -0.5391 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 -0.0210 2. (1.96833) BD ( 1)Al 1 -Cl 6 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 -0.0002 0.4976 0.0163 -0.0001 0.2044 0.0064 -0.0002 -0.6894 -0.0484 0.0601 -0.1384 -0.0570 0.0640 0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.6571 -0.0009 0.0000 -0.2594 -0.0002 0.0000 0.5249 -0.0048 0.0069 -0.0284 -0.0112 0.0074 0.0178 3. (1.96833) BD ( 1)Al 1 -Cl 7 ( 11.99%) 0.3463*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0002 -0.4976 -0.0163 0.0001 -0.2044 -0.0064 -0.0002 -0.6894 -0.0484 -0.0601 -0.1384 -0.0570 -0.0640 -0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.6571 0.0009 0.0000 0.2594 0.0002 0.0000 0.5249 -0.0048 -0.0069 -0.0284 -0.0112 -0.0074 -0.0178 4. (1.97666) BD ( 1)Al 1 -Cl 8 ( 17.23%) 0.4151*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.1311 -0.0071 0.0000 -0.8114 -0.0523 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 -0.1451 -0.0719 ( 82.77%) 0.9098*Cl 8 s( 28.85%)p 2.46( 70.97%)d 0.01( 0.18%) 0.0000 0.0000 0.5371 -0.0004 -0.0025 0.0000 0.0885 0.0003 0.0000 0.8374 -0.0249 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0359 -0.0209 5. (1.97139) BD ( 1)Al 2 -Br 4 ( 20.27%) 0.4503*Al 2 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 -0.0001 -0.6687 -0.0463 0.0000 0.4737 0.0366 0.0000 0.0000 0.0000 0.1343 0.0000 0.0000 -0.0195 0.0629 ( 79.73%) 0.8929*Br 4 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.6812 0.0143 0.0000 0.0000 -0.5393 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 0.0210 6. (1.97666) BD ( 1)Al 2 -Cl 5 ( 17.23%) 0.4151*Al 2 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.1313 -0.0071 0.0000 -0.8114 -0.0523 0.0000 0.0000 0.0000 -0.0176 0.0000 0.0000 0.1451 0.0719 ( 82.77%) 0.9098*Cl 5 s( 28.85%)p 2.46( 70.97%)d 0.01( 0.18%) 0.0000 0.0000 -0.5371 0.0004 0.0025 0.0000 0.0887 0.0003 0.0000 0.8374 -0.0249 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0359 0.0209 7. (1.96833) BD ( 1)Al 2 -Cl 6 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0002 -0.4977 -0.0163 0.0001 -0.2042 -0.0064 -0.0002 -0.6894 -0.0484 0.0601 0.1384 0.0569 0.0640 0.0448 ( 88.01%) 0.9381*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.6572 0.0009 0.0000 0.2592 0.0002 0.0000 0.5248 -0.0048 0.0069 0.0284 0.0112 0.0074 0.0178 8. (1.96833) BD ( 1)Al 2 -Cl 7 ( 11.99%) 0.3463*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 -0.0002 0.4977 0.0163 -0.0001 0.2042 0.0064 -0.0002 -0.6894 -0.0484 -0.0601 0.1384 0.0569 -0.0640 -0.0448 ( 88.01%) 0.9381*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.6572 -0.0009 0.0000 -0.2592 -0.0002 0.0000 0.5249 -0.0048 -0.0069 0.0284 0.0112 -0.0074 -0.0178 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99946) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0009 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. (1.99946) 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)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 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 21. (1.99979) CR ( 3)Br 3 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 22. (1.99999) CR ( 4)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99993) CR ( 5)Br 3 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 24. (1.99999) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 25. (1.99995) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 28. (1.99996) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 29. (1.99999) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 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 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99993) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 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 38. (1.99999) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99995) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 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. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99998) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99996) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 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 43. (1.99999) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 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 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) 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 49. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99994) 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 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99994) 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 55. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99979) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99998) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99997) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 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 64. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98212) LP ( 1)Br 3 s( 75.71%)p 0.32( 24.29%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 0.0000 0.0002 -0.3806 -0.0031 0.0000 -0.0002 0.3131 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0044 68. (1.92270) LP ( 2)Br 3 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0082 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 -0.6237 0.0046 0.0000 0.0000 -0.7808 0.0061 0.0000 0.0000 -0.0002 0.0000 0.0001 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0333 0.0000 0.0011 69. (1.91476) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 -0.0002 0.0277 0.0002 -0.0221 0.0000 0.0000 0.0000 0.0000 70. (1.98212) LP ( 1)Br 4 s( 75.71%)p 0.32( 24.29%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8701 0.0044 -0.0003 0.0000 0.0000 0.0000 -0.0002 0.3805 0.0031 0.0000 0.0002 -0.3132 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0044 71. (1.92270) LP ( 2)Br 4 s( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0082 0.0006 0.0000 0.0001 0.0000 0.0000 0.0000 0.6239 -0.0046 0.0000 0.0000 0.7807 -0.0061 0.0000 0.0000 0.0002 0.0000 0.0001 -0.0091 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0333 0.0000 0.0011 72. (1.91476) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.9993 -0.0090 0.0000 0.0000 0.0002 -0.0277 -0.0002 0.0222 0.0000 0.0000 0.0000 0.0000 73. (1.98410) LP ( 1)Cl 5 s( 71.13%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 0.0000 0.0503 -0.0003 0.0002 0.5347 -0.0085 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0107 0.0065 74. (1.93309) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0053 -0.0004 0.0004 0.0000 0.9944 0.0107 0.0000 -0.1019 -0.0011 0.0000 0.0002 0.0000 -0.0240 0.0000 0.0000 -0.0058 0.0004 75. (1.92681) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0026 -0.0244 0.0000 0.0000 76. (1.98250) LP ( 1)Cl 6 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6692 0.0040 0.0003 0.0000 0.0000 0.0004 -0.0168 77. (1.95397) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3669 -0.0021 -0.0001 0.9300 0.0052 0.0000 0.0001 0.0000 0.0000 -0.0083 0.0213 0.0000 0.0000 78. (1.98250) LP ( 1)Cl 7 s( 55.19%)p 0.81( 44.78%)d 0.00( 0.03%) 0.0000 -0.0002 0.7428 -0.0084 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6692 -0.0040 0.0003 0.0000 0.0000 0.0004 -0.0168 79. (1.95397) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3669 -0.0021 -0.0001 0.9300 0.0052 0.0000 -0.0001 0.0000 0.0000 0.0083 -0.0213 0.0000 0.0000 80. (1.98410) LP ( 1)Cl 8 s( 71.13%)p 0.41( 28.85%)d 0.00( 0.02%) 0.0000 -0.0004 0.8434 0.0004 0.0013 0.0000 -0.0502 0.0003 -0.0002 -0.5347 0.0085 0.0000 0.0000 0.0000 -0.0024 0.0000 0.0000 0.0107 0.0065 81. (1.93309) LP ( 2)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0053 -0.0004 0.0004 0.0000 -0.9944 -0.0107 0.0000 0.1017 0.0011 0.0000 -0.0002 0.0000 -0.0240 0.0000 0.0000 -0.0058 0.0004 82. (1.92681) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0026 0.0244 0.0000 0.0000 83. (0.02709) RY*( 1)Al 1 s( 0.10%)p99.99( 20.22%)d99.99( 79.67%) 0.0000 0.0000 0.0288 0.0110 -0.0090 0.0000 -0.1673 0.3304 0.0000 -0.1112 0.2296 0.0000 0.0000 0.0001 0.4777 0.0002 0.0000 0.6996 0.2812 84. (0.02373) RY*( 2)Al 1 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.2206 0.4006 -0.0001 0.8449 0.2775 -0.0002 0.0000 85. (0.01903) RY*( 3)Al 1 s( 0.03%)p99.99( 32.34%)d99.99( 67.63%) 0.0000 0.0000 0.0066 0.0147 -0.0073 0.0000 -0.0944 0.2674 0.0000 0.1400 -0.4726 0.0000 0.0000 0.0000 0.6832 0.0000 0.0001 -0.4558 0.0428 86. (0.00910) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 -0.0525 0.0000 -0.2929 0.9546 0.0000 0.0000 87. (0.00457) RY*( 5)Al 1 s( 0.56%)p99.99( 69.29%)d53.73( 30.15%) 0.0000 0.0000 0.0058 0.0745 -0.0054 0.0000 0.0118 0.5157 0.0000 -0.0254 -0.6528 0.0000 0.0000 0.0000 -0.4758 0.0000 0.0000 0.2651 0.0691 88. (0.00302) RY*( 6)Al 1 s( 3.88%)p 9.57( 37.20%)d15.17( 58.92%) 0.0000 0.0000 0.0196 0.1959 -0.0094 0.0000 -0.0140 0.4437 0.0000 0.0032 0.4182 0.0000 0.0000 0.0002 -0.2215 -0.0001 0.0000 -0.4392 0.5893 89. (0.00197) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0228 -0.9122 -0.0001 0.4026 0.0729 -0.0001 0.0001 90. (0.00179) RY*( 8)Al 1 s( 7.15%)p 5.27( 37.70%)d 7.71( 55.15%) 0.0000 0.0000 -0.0182 0.2659 0.0223 0.0000 0.0481 0.5199 0.0000 0.0271 0.3219 0.0000 0.0000 0.0001 0.0234 0.0000 0.0000 -0.0570 -0.7401 91. (0.00061) RY*( 9)Al 1 s( 88.47%)p 0.11( 9.96%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9404 -0.0176 0.0000 -0.0260 -0.2889 0.0000 -0.0220 -0.1223 0.0000 0.0000 0.0001 0.0590 0.0000 0.0000 0.0819 0.0743 92. (0.00001) RY*(10)Al 1 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.08%) 93. (0.02709) RY*( 1)Al 2 s( 0.10%)p99.99( 20.22%)d99.99( 79.68%) 0.0000 0.0000 0.0288 0.0110 -0.0090 0.0000 0.1674 -0.3305 0.0000 0.1112 -0.2294 0.0000 0.0001 -0.0001 0.4774 0.0002 0.0001 0.6998 0.2812 94. (0.02373) RY*( 2)Al 2 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.2206 -0.4006 -0.0001 0.8450 0.2773 -0.0002 -0.0001 95. (0.01903) RY*( 3)Al 2 s( 0.03%)p99.99( 32.34%)d99.99( 67.63%) 0.0000 0.0000 0.0066 0.0147 -0.0073 0.0000 0.0943 -0.2673 0.0000 -0.1401 0.4727 0.0000 0.0000 0.0000 0.6834 0.0000 0.0001 -0.4555 0.0428 96. (0.00910) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.0525 0.0000 -0.2926 0.9546 0.0000 0.0000 97. (0.00457) RY*( 5)Al 2 s( 0.56%)p99.99( 69.29%)d53.69( 30.15%) 0.0000 0.0000 0.0058 0.0745 -0.0054 0.0000 -0.0118 -0.5155 0.0000 0.0254 0.6530 0.0000 0.0000 0.0000 -0.4760 0.0000 0.0000 0.2648 0.0692 98. (0.00302) RY*( 6)Al 2 s( 3.89%)p 9.58( 37.20%)d15.16( 58.91%) 0.0000 0.0000 0.0196 0.1959 -0.0094 0.0000 0.0140 -0.4438 0.0000 -0.0032 -0.4181 0.0000 0.0000 -0.0002 -0.2212 -0.0001 0.0000 -0.4393 0.5892 99. (0.00197) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.26%)d 0.20( 16.74%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0228 0.9122 -0.0001 0.4026 0.0728 -0.0001 0.0001 100. (0.00179) RY*( 8)Al 2 s( 7.15%)p 5.27( 37.69%)d 7.72( 55.16%) 0.0000 0.0000 -0.0182 0.2658 0.0223 0.0000 -0.0481 -0.5200 0.0000 -0.0271 -0.3217 0.0000 0.0000 -0.0001 0.0234 0.0000 0.0000 -0.0569 -0.7401 101. (0.00061) RY*( 9)Al 2 s( 88.47%)p 0.11( 9.96%)d 0.02( 1.57%) 0.0000 0.0000 -0.0044 0.9404 -0.0176 0.0000 0.0260 0.2890 0.0000 0.0220 0.1222 0.0000 0.0000 -0.0001 0.0590 0.0000 0.0000 0.0819 0.0743 102. (0.00001) RY*(10)Al 2 s( 99.91%)p 0.00( 0.01%)d 0.00( 0.08%) 103. (0.00027) RY*( 1)Br 3 s( 59.82%)p 0.40( 23.64%)d 0.28( 16.54%) 0.0000 0.0000 0.0000 0.0001 0.0858 0.7686 -0.0055 0.0003 0.0000 0.0000 -0.0069 -0.4860 0.0000 0.0000 -0.0113 -0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1214 0.0000 0.0000 0.0000 0.0000 0.0000 0.3653 0.0000 0.1313 104. (0.00021) RY*( 2)Br 3 s( 2.12%)p 7.38( 15.63%)d38.85( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0358 0.1106 -0.0853 -0.0138 0.0000 0.0000 -0.0295 0.1722 0.0000 0.0000 0.0337 -0.3530 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7698 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0882 0.0000 -0.4714 105. (0.00014) RY*( 3)Br 3 s( 1.07%)p34.35( 36.73%)d58.15( 62.20%) 0.0000 0.0000 0.0000 0.0040 0.1022 0.0143 -0.0061 -0.0005 0.0000 0.0000 0.0274 -0.4827 0.0000 0.0000 0.0131 0.3653 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2011 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.7624 0.0000 0.0171 106. (0.00009) RY*( 4)Br 3 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 107. (0.00005) RY*( 5)Br 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 108. (0.00004) RY*( 6)Br 3 s( 44.10%)p 0.61( 26.84%)d 0.66( 29.06%) 109. (0.00003) RY*( 7)Br 3 s( 28.46%)p 2.24( 63.89%)d 0.27( 7.65%) 110. (0.00002) RY*( 8)Br 3 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 111. (0.00001) RY*( 9)Br 3 s( 53.20%)p 0.55( 29.44%)d 0.33( 17.36%) 112. (0.00001) RY*(10)Br 3 s( 14.69%)p 0.20( 2.99%)d 5.60( 82.32%) 113. (0.00000) RY*(11)Br 3 s( 96.58%)p 0.01( 1.14%)d 0.02( 2.28%) 114. (0.00000) RY*(12)Br 3 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 115. (0.00027) RY*( 1)Br 4 s( 59.82%)p 0.40( 23.63%)d 0.28( 16.54%) 0.0000 0.0000 0.0000 0.0001 0.0858 0.7687 -0.0055 0.0003 0.0000 0.0000 0.0069 0.4859 0.0000 0.0000 0.0113 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1217 0.0000 0.0000 0.0000 0.0000 0.0000 0.3652 0.0000 0.1314 116. (0.00021) RY*( 2)Br 4 s( 2.12%)p 7.38( 15.63%)d38.83( 82.26%) 0.0000 0.0000 0.0000 -0.0145 -0.0358 0.1106 -0.0853 -0.0138 0.0000 0.0000 0.0295 -0.1722 0.0000 0.0000 -0.0337 0.3530 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7697 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0887 0.0000 -0.4714 117. (0.00014) RY*( 3)Br 4 s( 1.07%)p34.33( 36.73%)d58.14( 62.20%) 0.0000 0.0000 0.0000 0.0040 0.1022 0.0143 -0.0061 -0.0005 0.0000 0.0000 -0.0274 0.4825 0.0000 0.0000 -0.0130 -0.3654 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7625 0.0000 0.0171 118. (0.00009) RY*( 4)Br 4 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 119. (0.00005) RY*( 5)Br 4 s( 0.00%)p 1.00( 87.19%)d 0.15( 12.81%) 120. (0.00004) RY*( 6)Br 4 s( 44.10%)p 0.61( 26.85%)d 0.66( 29.05%) 121. (0.00003) RY*( 7)Br 4 s( 28.44%)p 2.25( 63.88%)d 0.27( 7.68%) 122. (0.00002) RY*( 8)Br 4 s( 0.00%)p 1.00( 12.52%)d 6.99( 87.48%) 123. (0.00001) RY*( 9)Br 4 s( 53.20%)p 0.55( 29.45%)d 0.33( 17.36%) 124. (0.00001) RY*(10)Br 4 s( 14.71%)p 0.20( 2.99%)d 5.59( 82.29%) 125. (0.00000) RY*(11)Br 4 s( 96.59%)p 0.01( 1.13%)d 0.02( 2.28%) 126. (0.00000) RY*(12)Br 4 s( 99.96%)p 0.00( 0.01%)d 0.00( 0.03%) 127. (0.00026) RY*( 1)Cl 5 s( 62.86%)p 0.05( 3.42%)d 0.54( 33.72%) 0.0000 0.0000 0.0014 0.7926 -0.0169 0.0000 0.0145 -0.1220 0.0000 -0.0080 -0.1380 0.0000 0.0000 0.0000 0.5514 0.0000 0.0000 0.1115 0.1442 128. (0.00014) RY*( 2)Cl 5 s( 13.79%)p 2.39( 32.97%)d 3.86( 53.24%) 0.0000 0.0000 -0.0005 0.3708 0.0200 0.0000 -0.0131 -0.3857 0.0000 0.0008 -0.4252 0.0000 0.0000 0.0001 -0.6205 0.0000 0.0001 -0.3675 -0.1113 129. (0.00012) RY*( 3)Cl 5 s( 0.00%)p 1.00( 56.59%)d 0.77( 43.41%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0075 0.7522 0.0001 0.0588 0.6563 -0.0002 -0.0001 130. (0.00011) RY*( 4)Cl 5 s( 0.68%)p74.74( 50.57%)d72.05( 48.75%) 0.0000 0.0000 0.0122 -0.0382 0.0718 0.0000 -0.0117 0.3704 0.0000 -0.0441 -0.6053 0.0000 0.0000 0.0003 -0.2228 0.0000 0.0002 0.5357 0.3885 131. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 40.35%)d 1.48( 59.65%) 132. (0.00004) RY*( 6)Cl 5 s( 9.12%)p 7.51( 68.50%)d 2.45( 22.37%) 133. (0.00002) RY*( 7)Cl 5 s( 16.94%)p 2.38( 40.32%)d 2.52( 42.74%) 134. (0.00000) RY*( 8)Cl 5 s( 95.49%)p 0.04( 3.58%)d 0.01( 0.93%) 135. (0.00001) RY*( 9)Cl 5 s( 0.00%)p 1.00( 3.13%)d30.98( 96.87%) 136. (0.00000) RY*(10)Cl 5 s( 1.14%)p 0.76( 0.87%)d85.75( 97.99%) 137. (0.00039) RY*( 1)Cl 6 s( 0.15%)p55.45( 8.47%)d99.99( 91.38%) 0.0000 0.0000 -0.0002 0.0269 0.0283 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0225 0.2902 0.1524 -0.0001 0.0001 0.4425 -0.8335 138. (0.00033) RY*( 2)Cl 6 s( 73.29%)p 0.17( 12.15%)d 0.20( 14.56%) 0.0000 0.0000 0.0005 0.8494 0.1069 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0086 0.3484 0.2193 -0.0001 0.0001 -0.3110 0.0271 139. (0.00028) RY*( 3)Cl 6 s( 11.06%)p 0.12( 1.34%)d 7.92( 87.60%) 0.0000 0.0000 -0.0001 0.3302 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0088 0.1153 -0.7263 0.0002 0.0000 0.5511 0.2117 140. (0.00025) RY*( 4)Cl 6 s( 0.00%)p 1.00( 22.04%)d 3.54( 77.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0364 0.4571 0.0000 -0.0132 0.1001 0.0000 0.0000 0.0001 0.0001 0.8320 0.2956 -0.0002 -0.0001 141. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 12.14%)d 7.24( 87.86%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0133 0.3144 0.0000 -0.0176 0.1485 0.0000 0.0000 -0.0002 0.0002 -0.4770 0.8069 0.0004 0.0003 142. (0.00015) RY*( 6)Cl 6 s( 0.00%)p 1.00( 69.30%)d 0.44( 30.70%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0130 0.6600 0.0000 0.0129 0.5070 0.0000 0.0000 0.0000 -0.0001 -0.2466 -0.4962 0.0000 -0.0001 143. (0.00015) RY*( 7)Cl 6 s( 11.72%)p 3.76( 44.05%)d 3.77( 44.23%) 0.0000 0.0000 -0.0084 0.3373 -0.0580 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.6634 0.4440 0.0003 -0.0004 0.4818 0.1144 144. (0.00006) RY*( 8)Cl 6 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 145. (0.00002) RY*( 9)Cl 6 s( 7.75%)p 3.98( 30.86%)d 7.93( 61.40%) 146. (0.00000) RY*(10)Cl 6 s( 96.02%)p 0.03( 3.26%)d 0.01( 0.72%) 147. (0.00039) RY*( 1)Cl 7 s( 0.15%)p55.31( 8.47%)d99.99( 91.37%) 0.0000 0.0000 -0.0002 0.0270 0.0284 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.2902 0.1524 0.0001 -0.0001 0.4425 -0.8335 148. (0.00033) RY*( 2)Cl 7 s( 73.30%)p 0.17( 12.15%)d 0.20( 14.55%) 0.0000 0.0000 0.0005 0.8495 0.1069 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0086 -0.3484 0.2193 0.0000 -0.0001 -0.3110 0.0272 149. (0.00028) RY*( 3)Cl 7 s( 11.05%)p 0.12( 1.34%)d 7.93( 87.61%) 0.0000 0.0000 -0.0001 0.3301 0.0395 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0088 -0.1153 -0.7263 -0.0003 -0.0002 0.5512 0.2117 150. (0.00025) RY*( 4)Cl 7 s( 0.00%)p 1.00( 22.05%)d 3.54( 77.95%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0364 -0.4571 0.0000 0.0132 -0.1001 0.0000 0.0000 -0.0001 -0.0003 0.8320 0.2956 0.0002 0.0001 151. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 12.14%)d 7.24( 87.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.3144 0.0000 0.0176 -0.1486 0.0000 0.0000 -0.0002 -0.0003 -0.4770 0.8069 -0.0002 -0.0003 152. (0.00015) RY*( 6)Cl 7 s( 0.00%)p 1.00( 69.30%)d 0.44( 30.70%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0130 0.6600 0.0000 0.0129 0.5070 0.0000 0.0000 0.0001 -0.0002 0.2466 0.4962 0.0001 0.0000 153. (0.00015) RY*( 7)Cl 7 s( 11.72%)p 3.76( 44.05%)d 3.77( 44.23%) 0.0000 0.0000 -0.0084 0.3373 -0.0580 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0200 0.6634 0.4440 -0.0002 0.0003 0.4818 0.1143 154. (0.00006) RY*( 8)Cl 7 s( 0.00%)p 1.00( 96.75%)d 0.03( 3.25%) 155. (0.00002) RY*( 9)Cl 7 s( 7.75%)p 3.98( 30.86%)d 7.93( 61.40%) 156. (0.00000) RY*(10)Cl 7 s( 96.02%)p 0.03( 3.26%)d 0.01( 0.72%) 157. (0.00026) RY*( 1)Cl 8 s( 62.85%)p 0.05( 3.41%)d 0.54( 33.74%) 0.0000 0.0000 0.0014 0.7926 -0.0169 0.0000 -0.0145 0.1217 0.0000 0.0079 0.1379 0.0000 0.0000 0.0000 0.5515 0.0000 0.0000 0.1113 0.1442 158. (0.00014) RY*( 2)Cl 8 s( 13.81%)p 2.39( 32.98%)d 3.85( 53.22%) 0.0000 0.0000 -0.0005 0.3710 0.0200 0.0000 0.0131 0.3854 0.0000 -0.0008 0.4255 0.0000 0.0000 -0.0001 -0.6206 0.0000 0.0001 -0.3669 -0.1111 159. (0.00012) RY*( 3)Cl 8 s( 0.00%)p 1.00( 56.60%)d 0.77( 43.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0003 0.0000 0.0075 0.7523 -0.0001 -0.0586 -0.6562 0.0001 0.0001 160. (0.00011) RY*( 4)Cl 8 s( 0.68%)p74.53( 50.56%)d71.89( 48.77%) 0.0000 0.0000 0.0122 -0.0384 0.0718 0.0000 0.0116 -0.3707 0.0000 0.0441 0.6051 0.0000 0.0000 -0.0003 -0.2222 0.0000 0.0002 0.5360 0.3886 161. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 40.34%)d 1.48( 59.66%) 162. (0.00004) RY*( 6)Cl 8 s( 9.11%)p 7.52( 68.53%)d 2.45( 22.36%) 163. (0.00002) RY*( 7)Cl 8 s( 16.93%)p 2.38( 40.32%)d 2.52( 42.75%) 164. (0.00000) RY*( 8)Cl 8 s( 95.49%)p 0.04( 3.58%)d 0.01( 0.93%) 165. (0.00001) RY*( 9)Cl 8 s( 0.00%)p 1.00( 3.12%)d31.00( 96.88%) 166. (0.00000) RY*(10)Cl 8 s( 1.15%)p 0.76( 0.87%)d85.47( 97.99%) 167. (0.07291) BD*( 1)Al 1 -Br 3 ( 79.73%) 0.8929*Al 1 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 -0.0001 0.5500 -0.0026 0.0024 -0.0001 -0.6689 -0.0463 0.0000 0.4735 0.0366 0.0000 0.0000 0.0000 -0.1343 0.0000 0.0000 0.0195 -0.0628 ( 20.27%) -0.4503*Br 3 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4926 -0.0098 0.0012 -0.0002 0.0000 0.0000 0.0000 0.6814 0.0143 0.0000 0.0000 -0.5391 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.0000 -0.0210 168. (0.13498) BD*( 1)Al 1 -Cl 6 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 -0.0002 0.4976 0.0163 -0.0001 0.2044 0.0064 -0.0002 -0.6894 -0.0484 0.0601 -0.1384 -0.0570 0.0640 0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 -0.6571 -0.0009 0.0000 -0.2594 -0.0002 0.0000 0.5249 -0.0048 0.0069 -0.0284 -0.0112 0.0074 0.0178 169. (0.13497) BD*( 1)Al 1 -Cl 7 ( 88.01%) 0.9381*Al 1 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 0.0002 -0.4976 -0.0163 0.0001 -0.2044 -0.0064 -0.0002 -0.6894 -0.0484 -0.0601 -0.1384 -0.0570 -0.0640 -0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 0.6571 0.0009 0.0000 0.2594 0.0002 0.0000 0.5249 -0.0048 -0.0069 -0.0284 -0.0112 -0.0074 -0.0178 170. (0.07996) BD*( 1)Al 1 -Cl 8 ( 82.77%) 0.9098*Al 1 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 -0.0001 0.5431 -0.0119 -0.0016 0.0000 -0.1311 -0.0071 0.0000 -0.8114 -0.0523 0.0000 0.0000 0.0000 0.0175 0.0000 0.0000 -0.1451 -0.0719 ( 17.23%) -0.4151*Cl 8 s( 28.85%)p 2.46( 70.97%)d 0.01( 0.18%) 0.0000 0.0000 0.5371 -0.0004 -0.0025 0.0000 0.0885 0.0003 0.0000 0.8374 -0.0249 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0359 -0.0209 171. (0.07292) BD*( 1)Al 2 -Br 4 ( 79.73%) 0.8929*Al 2 s( 30.26%)p 2.23( 67.51%)d 0.07( 2.24%) 0.0000 0.0001 -0.5500 0.0026 -0.0024 -0.0001 -0.6687 -0.0463 0.0000 0.4737 0.0366 0.0000 0.0000 0.0000 0.1343 0.0000 0.0000 -0.0195 0.0629 ( 20.27%) -0.4503*Br 4 s( 24.27%)p 3.11( 75.54%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 -0.4926 0.0098 -0.0012 0.0002 0.0000 0.0000 0.0000 0.6812 0.0143 0.0000 0.0000 -0.5393 -0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 0.0000 0.0210 172. (0.07996) BD*( 1)Al 2 -Cl 5 ( 82.77%) 0.9098*Al 2 s( 29.51%)p 2.30( 67.83%)d 0.09( 2.65%) 0.0000 0.0001 -0.5431 0.0119 0.0016 0.0000 -0.1313 -0.0071 0.0000 -0.8114 -0.0523 0.0000 0.0000 0.0000 -0.0176 0.0000 0.0000 0.1451 0.0719 ( 17.23%) -0.4151*Cl 5 s( 28.85%)p 2.46( 70.97%)d 0.01( 0.18%) 0.0000 0.0000 -0.5371 0.0004 0.0025 0.0000 0.0887 0.0003 0.0000 0.8374 -0.0249 0.0000 0.0000 0.0000 -0.0082 0.0000 0.0000 0.0359 0.0209 173. (0.13497) BD*( 1)Al 2 -Cl 6 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.82( 76.73%)d 0.16( 3.21%) 0.0000 -0.0010 0.4477 0.0136 -0.0009 0.0002 -0.4977 -0.0163 0.0001 -0.2042 -0.0064 -0.0002 -0.6894 -0.0484 0.0601 0.1384 0.0569 0.0640 0.0448 ( 11.99%) -0.3463*Cl 6 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 -0.0002 0.4733 0.0075 -0.0008 0.0000 0.6572 0.0009 0.0000 0.2592 0.0002 0.0000 0.5248 -0.0048 0.0069 0.0284 0.0112 0.0074 0.0178 174. (0.13499) BD*( 1)Al 2 -Cl 7 ( 88.01%) 0.9381*Al 2 s( 20.06%)p 3.83( 76.73%)d 0.16( 3.21%) 0.0000 0.0010 -0.4477 -0.0136 0.0009 -0.0002 0.4977 0.0163 -0.0001 0.2042 0.0064 -0.0002 -0.6894 -0.0484 -0.0601 0.1384 0.0569 -0.0640 -0.0448 ( 11.99%) -0.3463*Cl 7 s( 22.41%)p 3.46( 77.46%)d 0.01( 0.13%) 0.0000 0.0002 -0.4733 -0.0075 0.0008 0.0000 -0.6572 -0.0009 0.0000 -0.2592 -0.0002 0.0000 0.5249 -0.0048 -0.0069 0.0284 0.0112 -0.0074 -0.0178 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 90.0 141.5 90.0 144.5 3.0 -- -- -- 2. BD ( 1)Al 1 -Cl 6 135.4 21.7 143.0 22.3 7.7 53.7 201.5 9.0 3. BD ( 1)Al 1 -Cl 7 44.6 21.7 37.0 22.3 7.7 126.3 201.5 9.0 4. BD ( 1)Al 1 -Cl 8 90.0 264.2 90.0 260.9 3.3 -- -- -- 5. BD ( 1)Al 2 -Br 4 90.0 321.4 90.0 324.5 3.0 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 84.2 90.0 80.9 3.3 -- -- -- 7. BD ( 1)Al 2 -Cl 6 135.4 201.7 143.0 202.3 7.7 53.7 21.5 9.0 8. BD ( 1)Al 2 -Cl 7 44.6 201.7 37.0 202.3 7.7 126.3 21.5 9.0 68. LP ( 2)Br 3 -- -- 90.0 231.4 -- -- -- -- 69. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 71. LP ( 2)Br 4 -- -- 90.0 51.4 -- -- -- -- 72. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 84.6 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 354.1 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 90.0 111.5 -- -- -- -- 78. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 2)Cl 7 -- -- 90.0 111.5 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 264.6 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 174.2 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 168. BD*( 1)Al 1 -Cl 6 135.4 21.7 143.0 22.3 7.7 53.7 201.5 9.0 169. BD*( 1)Al 1 -Cl 7 44.6 21.7 37.0 22.3 7.7 126.3 201.5 9.0 173. BD*( 1)Al 2 -Cl 6 135.4 201.7 143.0 202.3 7.7 53.7 21.5 9.0 174. BD*( 1)Al 2 -Cl 7 44.6 201.7 37.0 202.3 7.7 126.3 21.5 9.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 1.39 1.06 0.034 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Cl 6 1.87 0.71 0.033 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 7 1.87 0.71 0.033 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 0.79 0.79 0.023 2. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.52 1.06 0.021 2. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.03 0.75 0.025 2. BD ( 1)Al 1 -Cl 6 /169. BD*( 1)Al 1 -Cl 7 2.81 0.70 0.041 2. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 1.20 0.78 0.028 2. BD ( 1)Al 1 -Cl 6 /171. BD*( 1)Al 2 -Br 4 0.67 0.75 0.020 2. BD ( 1)Al 1 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 0.54 0.78 0.019 2. BD ( 1)Al 1 -Cl 6 /173. BD*( 1)Al 2 -Cl 6 0.92 0.70 0.023 2. BD ( 1)Al 1 -Cl 6 /174. BD*( 1)Al 2 -Cl 7 2.29 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 0.52 1.06 0.021 3. BD ( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 3 1.03 0.75 0.025 3. BD ( 1)Al 1 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 2.81 0.70 0.041 3. BD ( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 1.20 0.78 0.028 3. BD ( 1)Al 1 -Cl 7 /171. BD*( 1)Al 2 -Br 4 0.67 0.75 0.020 3. BD ( 1)Al 1 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 0.54 0.78 0.019 3. BD ( 1)Al 1 -Cl 7 /173. BD*( 1)Al 2 -Cl 6 2.28 0.70 0.037 3. BD ( 1)Al 1 -Cl 7 /174. BD*( 1)Al 2 -Cl 7 0.92 0.70 0.023 4. BD ( 1)Al 1 -Cl 8 / 83. RY*( 1)Al 1 0.50 1.12 0.021 4. BD ( 1)Al 1 -Cl 8 / 85. RY*( 3)Al 1 0.61 1.10 0.023 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 3 0.73 0.81 0.022 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Cl 6 1.90 0.75 0.035 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 7 1.90 0.75 0.035 5. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 1.39 1.06 0.034 5. BD ( 1)Al 2 -Br 4 /172. BD*( 1)Al 2 -Cl 5 0.79 0.79 0.023 5. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 6 1.87 0.71 0.033 5. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 7 1.87 0.71 0.033 6. BD ( 1)Al 2 -Cl 5 / 93. RY*( 1)Al 2 0.50 1.12 0.021 6. BD ( 1)Al 2 -Cl 5 / 95. RY*( 3)Al 2 0.61 1.10 0.023 6. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Br 4 0.73 0.81 0.022 6. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Cl 6 1.90 0.75 0.035 6. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Cl 7 1.90 0.75 0.035 7. BD ( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 0.52 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /167. BD*( 1)Al 1 -Br 3 0.67 0.75 0.020 7. BD ( 1)Al 2 -Cl 6 /168. BD*( 1)Al 1 -Cl 6 0.92 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /169. BD*( 1)Al 1 -Cl 7 2.28 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 0.54 0.78 0.019 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Br 4 1.03 0.75 0.025 7. BD ( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 1.20 0.78 0.028 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Cl 7 2.81 0.70 0.041 8. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.52 1.06 0.021 8. BD ( 1)Al 2 -Cl 7 /167. BD*( 1)Al 1 -Br 3 0.67 0.75 0.020 8. BD ( 1)Al 2 -Cl 7 /168. BD*( 1)Al 1 -Cl 6 2.29 0.70 0.037 8. BD ( 1)Al 2 -Cl 7 /169. BD*( 1)Al 1 -Cl 7 0.92 0.70 0.023 8. BD ( 1)Al 2 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 0.54 0.78 0.019 8. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 4 1.03 0.75 0.025 8. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 1.20 0.78 0.028 8. BD ( 1)Al 2 -Cl 7 /173. BD*( 1)Al 2 -Cl 6 2.81 0.70 0.041 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Cl 6 0.93 4.97 0.063 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Cl 7 0.93 4.97 0.063 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 6 0.93 4.97 0.063 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 7 0.93 4.97 0.063 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 2.82 68.43 0.394 20. CR ( 2)Br 3 / 87. RY*( 5)Al 1 0.97 68.31 0.230 21. CR ( 3)Br 3 / 85. RY*( 3)Al 1 0.89 8.72 0.079 21. CR ( 3)Br 3 /170. BD*( 1)Al 1 -Cl 8 0.54 8.45 0.062 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 2.82 68.43 0.394 34. CR ( 2)Br 4 / 97. RY*( 5)Al 2 0.97 68.31 0.230 35. CR ( 3)Br 4 / 95. RY*( 3)Al 2 0.89 8.72 0.079 35. CR ( 3)Br 4 /172. BD*( 1)Al 2 -Cl 5 0.54 8.45 0.062 48. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 1.02 10.60 0.093 48. CR ( 2)Cl 5 / 95. RY*( 3)Al 2 1.31 10.57 0.106 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 0.74 10.68 0.080 53. CR ( 2)Cl 6 / 94. RY*( 2)Al 2 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 84. RY*( 2)Al 1 0.74 10.68 0.080 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 0.74 10.68 0.080 63. CR ( 2)Cl 8 / 83. RY*( 1)Al 1 1.02 10.60 0.093 63. CR ( 2)Cl 8 / 85. RY*( 3)Al 1 1.31 10.57 0.105 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 3.10 1.34 0.058 67. LP ( 1)Br 3 / 87. RY*( 5)Al 1 1.76 1.22 0.042 67. LP ( 1)Br 3 /170. BD*( 1)Al 1 -Cl 8 1.47 1.08 0.036 68. LP ( 2)Br 3 / 83. RY*( 1)Al 1 2.51 0.72 0.038 68. LP ( 2)Br 3 / 88. RY*( 6)Al 1 0.56 0.63 0.017 68. LP ( 2)Br 3 /168. BD*( 1)Al 1 -Cl 6 3.06 0.35 0.030 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 7 3.06 0.35 0.030 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 8 6.62 0.43 0.048 69. LP ( 3)Br 3 / 84. RY*( 2)Al 1 1.49 0.71 0.030 69. LP ( 3)Br 3 / 86. RY*( 4)Al 1 1.48 0.73 0.030 69. LP ( 3)Br 3 /168. BD*( 1)Al 1 -Cl 6 6.59 0.35 0.043 69. LP ( 3)Br 3 /169. BD*( 1)Al 1 -Cl 7 6.59 0.35 0.043 70. LP ( 1)Br 4 / 95. RY*( 3)Al 2 3.10 1.34 0.058 70. LP ( 1)Br 4 / 97. RY*( 5)Al 2 1.76 1.22 0.042 70. LP ( 1)Br 4 /172. BD*( 1)Al 2 -Cl 5 1.47 1.08 0.036 71. LP ( 2)Br 4 / 93. RY*( 1)Al 2 2.51 0.72 0.038 71. LP ( 2)Br 4 / 98. RY*( 6)Al 2 0.56 0.63 0.017 71. LP ( 2)Br 4 /172. BD*( 1)Al 2 -Cl 5 6.62 0.43 0.048 71. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 6 3.06 0.35 0.030 71. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 7 3.06 0.35 0.030 72. LP ( 3)Br 4 / 94. RY*( 2)Al 2 1.49 0.71 0.030 72. LP ( 3)Br 4 / 96. RY*( 4)Al 2 1.48 0.73 0.030 72. LP ( 3)Br 4 /173. BD*( 1)Al 2 -Cl 6 6.59 0.35 0.043 72. LP ( 3)Br 4 /174. BD*( 1)Al 2 -Cl 7 6.59 0.35 0.043 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 1.21 1.29 0.035 73. LP ( 1)Cl 5 / 95. RY*( 3)Al 2 1.47 1.26 0.039 73. LP ( 1)Cl 5 / 97. RY*( 5)Al 2 0.54 1.14 0.022 73. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.62 1.20 0.024 73. LP ( 1)Cl 5 /171. BD*( 1)Al 2 -Br 4 1.16 0.97 0.030 74. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 1.57 0.74 0.031 74. LP ( 2)Cl 5 / 95. RY*( 3)Al 2 1.15 0.72 0.026 74. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.58 0.59 0.017 74. LP ( 2)Cl 5 /171. BD*( 1)Al 2 -Br 4 6.39 0.43 0.047 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Cl 6 2.96 0.37 0.030 74. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Cl 7 2.96 0.37 0.030 75. LP ( 3)Cl 5 / 94. RY*( 2)Al 2 0.96 0.73 0.024 75. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 2.11 0.76 0.036 75. LP ( 3)Cl 5 /173. BD*( 1)Al 2 -Cl 6 6.15 0.37 0.043 75. LP ( 3)Cl 5 /174. BD*( 1)Al 2 -Cl 7 6.15 0.37 0.043 76. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.51 1.21 0.022 76. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.00 1.20 0.031 76. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 0.51 1.21 0.022 76. LP ( 1)Cl 6 / 94. RY*( 2)Al 2 1.00 1.20 0.031 77. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.64 0.48 0.032 77. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Cl 8 2.80 0.51 0.034 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Br 4 2.64 0.48 0.032 77. LP ( 2)Cl 6 /172. BD*( 1)Al 2 -Cl 5 2.80 0.50 0.034 78. LP ( 1)Cl 7 / 83. RY*( 1)Al 1 0.51 1.21 0.022 78. LP ( 1)Cl 7 / 84. RY*( 2)Al 1 1.00 1.20 0.031 78. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.51 1.21 0.022 78. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.00 1.20 0.031 79. LP ( 2)Cl 7 /167. BD*( 1)Al 1 -Br 3 2.64 0.48 0.032 79. LP ( 2)Cl 7 /170. BD*( 1)Al 1 -Cl 8 2.80 0.50 0.034 79. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 4 2.64 0.48 0.032 79. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Cl 5 2.80 0.50 0.034 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 1.21 1.29 0.035 80. LP ( 1)Cl 8 / 85. RY*( 3)Al 1 1.47 1.26 0.039 80. LP ( 1)Cl 8 / 87. RY*( 5)Al 1 0.54 1.14 0.022 80. LP ( 1)Cl 8 / 88. RY*( 6)Al 1 0.62 1.20 0.024 80. LP ( 1)Cl 8 /167. BD*( 1)Al 1 -Br 3 1.16 0.97 0.030 81. LP ( 2)Cl 8 / 83. RY*( 1)Al 1 1.57 0.74 0.031 81. LP ( 2)Cl 8 / 85. RY*( 3)Al 1 1.15 0.72 0.026 81. LP ( 2)Cl 8 / 87. RY*( 5)Al 1 0.58 0.59 0.017 81. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Br 3 6.39 0.43 0.047 81. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Cl 6 2.96 0.37 0.030 81. LP ( 2)Cl 8 /169. BD*( 1)Al 1 -Cl 7 2.96 0.37 0.030 82. LP ( 3)Cl 8 / 84. RY*( 2)Al 1 0.96 0.73 0.024 82. LP ( 3)Cl 8 / 86. RY*( 4)Al 1 2.11 0.76 0.036 82. LP ( 3)Cl 8 /168. BD*( 1)Al 1 -Cl 6 6.15 0.37 0.043 82. LP ( 3)Cl 8 /169. BD*( 1)Al 1 -Cl 7 6.15 0.37 0.043 168. BD*( 1)Al 1 -Cl 6 / 83. RY*( 1)Al 1 1.29 0.37 0.069 168. BD*( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 3.20 0.36 0.108 168. BD*( 1)Al 1 -Cl 6 /142. RY*( 6)Cl 6 0.71 0.56 0.068 168. BD*( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 2.95 0.05 0.035 168. BD*( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 1.96 0.08 0.034 169. BD*( 1)Al 1 -Cl 7 / 83. RY*( 1)Al 1 1.29 0.37 0.069 169. BD*( 1)Al 1 -Cl 7 / 84. RY*( 2)Al 1 3.20 0.36 0.108 169. BD*( 1)Al 1 -Cl 7 /152. RY*( 6)Cl 7 0.71 0.56 0.068 169. BD*( 1)Al 1 -Cl 7 /167. BD*( 1)Al 1 -Br 3 2.95 0.05 0.035 169. BD*( 1)Al 1 -Cl 7 /170. BD*( 1)Al 1 -Cl 8 1.96 0.08 0.034 173. BD*( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 1.29 0.37 0.069 173. BD*( 1)Al 2 -Cl 6 / 94. RY*( 2)Al 2 3.20 0.36 0.108 173. BD*( 1)Al 2 -Cl 6 /142. RY*( 6)Cl 6 0.71 0.56 0.068 173. BD*( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Br 4 2.95 0.05 0.035 173. BD*( 1)Al 2 -Cl 6 /172. BD*( 1)Al 2 -Cl 5 1.96 0.08 0.034 174. BD*( 1)Al 2 -Cl 7 / 93. RY*( 1)Al 2 1.29 0.37 0.069 174. BD*( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 3.20 0.36 0.108 174. BD*( 1)Al 2 -Cl 7 /152. RY*( 6)Cl 7 0.71 0.56 0.068 174. BD*( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 4 2.95 0.05 0.035 174. BD*( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Cl 5 1.96 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.97139 -0.68025 168(g),169(g),85(g),170(g) 2. BD ( 1)Al 1 -Cl 6 1.96833 -0.66256 169(g),174(v),170(g),167(g) 173(g),171(v),172(v),84(g) 3. BD ( 1)Al 1 -Cl 7 1.96833 -0.66259 168(g),173(v),170(g),167(g) 174(g),171(v),172(v),84(g) 4. BD ( 1)Al 1 -Cl 8 1.97666 -0.71724 168(g),169(g),167(g),85(g) 5. BD ( 1)Al 2 -Br 4 1.97139 -0.68025 174(g),173(g),95(g),172(g) 6. BD ( 1)Al 2 -Cl 5 1.97666 -0.71725 174(g),173(g),171(g),95(g) 7. BD ( 1)Al 2 -Cl 6 1.96833 -0.66259 174(g),169(v),172(g),171(g) 168(g),167(v),170(v),94(g) 8. BD ( 1)Al 2 -Cl 7 1.96833 -0.66255 173(g),168(v),172(g),171(g) 169(g),167(v),170(v),94(g) 9. CR ( 1)Al 1 2.00000 -55.45011 10. CR ( 2)Al 1 1.99946 -4.93117 173(v),174(v) 11. CR ( 3)Al 1 1.99993 -2.79760 12. CR ( 4)Al 1 1.99995 -2.79531 13. CR ( 5)Al 1 1.99991 -2.79958 14. CR ( 1)Al 2 2.00000 -55.45011 15. CR ( 2)Al 2 1.99946 -4.93116 168(v),169(v) 16. CR ( 3)Al 2 1.99993 -2.79760 17. CR ( 4)Al 2 1.99995 -2.79531 18. CR ( 5)Al 2 1.99991 -2.79958 19. CR ( 1)Br 3 2.00000 -476.57087 20. CR ( 2)Br 3 1.99992 -68.05566 85(v),87(v) 21. CR ( 3)Br 3 1.99979 -8.33617 85(v),170(v) 22. CR ( 4)Br 3 1.99999 -55.10689 23. CR ( 5)Br 3 1.99993 -7.84021 24. CR ( 6)Br 3 1.99999 -55.10643 25. CR ( 7)Br 3 1.99995 -7.83890 26. CR ( 8)Br 3 2.00000 -55.10573 27. CR ( 9)Br 3 1.99998 -7.83698 28. CR ( 10)Br 3 1.99996 -2.66371 29. CR ( 11)Br 3 1.99999 -2.66168 30. CR ( 12)Br 3 1.99999 -2.66037 31. CR ( 13)Br 3 1.99998 -2.66356 32. CR ( 14)Br 3 1.99998 -2.66023 33. CR ( 1)Br 4 2.00000 -476.57088 34. CR ( 2)Br 4 1.99992 -68.05565 95(v),97(v) 35. CR ( 3)Br 4 1.99979 -8.33617 95(v),172(v) 36. CR ( 4)Br 4 1.99999 -55.10688 37. CR ( 5)Br 4 1.99993 -7.84023 38. CR ( 6)Br 4 1.99999 -55.10641 39. CR ( 7)Br 4 1.99995 -7.83892 40. CR ( 8)Br 4 2.00000 -55.10571 41. CR ( 9)Br 4 1.99998 -7.83700 42. CR ( 10)Br 4 1.99996 -2.66371 43. CR ( 11)Br 4 1.99999 -2.66168 44. CR ( 12)Br 4 1.99999 -2.66037 45. CR ( 13)Br 4 1.99998 -2.66356 46. CR ( 14)Br 4 1.99998 -2.66023 47. CR ( 1)Cl 5 2.00000 -100.47889 48. CR ( 2)Cl 5 1.99978 -10.19444 95(v),93(v) 49. CR ( 3)Cl 5 1.99998 -7.22058 50. CR ( 4)Cl 5 1.99994 -7.22483 51. CR ( 5)Cl 5 1.99999 -7.22074 52. CR ( 1)Cl 6 2.00000 -100.50929 53. CR ( 2)Cl 6 1.99979 -10.28501 84(v),94(v) 54. CR ( 3)Cl 6 1.99994 -7.27763 55. CR ( 4)Cl 6 1.99998 -7.27486 56. CR ( 5)Cl 6 1.99997 -7.27763 57. CR ( 1)Cl 7 2.00000 -100.50929 58. CR ( 2)Cl 7 1.99979 -10.28501 94(v),84(v) 59. CR ( 3)Cl 7 1.99994 -7.27763 60. CR ( 4)Cl 7 1.99998 -7.27486 61. CR ( 5)Cl 7 1.99997 -7.27763 62. CR ( 1)Cl 8 2.00000 -100.47888 63. CR ( 2)Cl 8 1.99978 -10.19445 85(v),83(v) 64. CR ( 3)Cl 8 1.99998 -7.22057 65. CR ( 4)Cl 8 1.99994 -7.22482 66. CR ( 5)Cl 8 1.99999 -7.22073 67. LP ( 1)Br 3 1.98212 -0.96220 85(v),87(v),170(v) 68. LP ( 2)Br 3 1.92270 -0.31460 170(v),169(v),168(v),83(v) 88(v) 69. LP ( 3)Br 3 1.91476 -0.31596 168(v),169(v),84(v),86(v) 70. LP ( 1)Br 4 1.98212 -0.96221 95(v),97(v),172(v) 71. LP ( 2)Br 4 1.92270 -0.31460 172(v),173(v),174(v),93(v) 98(v) 72. LP ( 3)Br 4 1.91476 -0.31596 174(v),173(v),94(v),96(v) 73. LP ( 1)Cl 5 1.98410 -0.88306 95(v),93(v),171(v),98(v) 97(v) 74. LP ( 2)Cl 5 1.93309 -0.33693 171(v),173(v),174(v),93(v) 95(v),97(v) 75. LP ( 3)Cl 5 1.92681 -0.33832 174(v),173(v),96(v),94(v) 76. LP ( 1)Cl 6 1.98250 -0.80541 84(v),94(v),93(v),83(v) 77. LP ( 2)Cl 6 1.95397 -0.39092 170(v),172(v),171(v),167(v) 78. LP ( 1)Cl 7 1.98250 -0.80541 94(v),84(v),83(v),93(v) 79. LP ( 2)Cl 7 1.95397 -0.39092 170(v),172(v),171(v),167(v) 80. LP ( 1)Cl 8 1.98410 -0.88305 85(v),83(v),167(v),88(v) 87(v) 81. LP ( 2)Cl 8 1.93309 -0.33692 167(v),169(v),168(v),83(v) 85(v),87(v) 82. LP ( 3)Cl 8 1.92681 -0.33832 168(v),169(v),86(v),84(v) 83. RY*( 1)Al 1 0.02709 0.40577 84. RY*( 2)Al 1 0.02373 0.39454 85. RY*( 3)Al 1 0.01903 0.37921 86. RY*( 4)Al 1 0.00910 0.41706 87. RY*( 5)Al 1 0.00457 0.25780 88. RY*( 6)Al 1 0.00302 0.32010 89. RY*( 7)Al 1 0.00197 0.21714 90. RY*( 8)Al 1 0.00179 0.33225 91. RY*( 9)Al 1 0.00061 0.20384 92. RY*( 10)Al 1 0.00001 1.96725 93. RY*( 1)Al 2 0.02709 0.40577 94. RY*( 2)Al 2 0.02373 0.39454 95. RY*( 3)Al 2 0.01903 0.37921 96. RY*( 4)Al 2 0.00910 0.41706 97. RY*( 5)Al 2 0.00457 0.25781 98. RY*( 6)Al 2 0.00302 0.32008 99. RY*( 7)Al 2 0.00197 0.21714 100. RY*( 8)Al 2 0.00179 0.33227 101. RY*( 9)Al 2 0.00061 0.20383 102. RY*( 10)Al 2 0.00001 1.96725 103. RY*( 1)Br 3 0.00027 0.71051 104. RY*( 2)Br 3 0.00021 0.88268 105. RY*( 3)Br 3 0.00014 0.55264 106. RY*( 4)Br 3 0.00009 0.54548 107. RY*( 5)Br 3 0.00005 0.53823 108. RY*( 6)Br 3 0.00004 4.60097 109. RY*( 7)Br 3 0.00003 4.03757 110. RY*( 8)Br 3 0.00002 0.46876 111. RY*( 9)Br 3 0.00001 11.27000 112. RY*( 10)Br 3 0.00001 2.83093 113. RY*( 11)Br 3 0.00000 43.17201 114. RY*( 12)Br 3 0.00000 22.06616 115. RY*( 1)Br 4 0.00027 0.71051 116. RY*( 2)Br 4 0.00021 0.88266 117. RY*( 3)Br 4 0.00014 0.55266 118. RY*( 4)Br 4 0.00009 0.54548 119. RY*( 5)Br 4 0.00005 0.53824 120. RY*( 6)Br 4 0.00004 4.60557 121. RY*( 7)Br 4 0.00003 4.03335 122. RY*( 8)Br 4 0.00002 0.46875 123. RY*( 9)Br 4 0.00001 11.26805 124. RY*( 10)Br 4 0.00001 2.82904 125. RY*( 11)Br 4 0.00000 43.17531 126. RY*( 12)Br 4 0.00000 22.06630 127. RY*( 1)Cl 5 0.00026 0.79301 128. RY*( 2)Cl 5 0.00014 0.82330 129. RY*( 3)Cl 5 0.00012 0.61406 130. RY*( 4)Cl 5 0.00011 0.69425 131. RY*( 5)Cl 5 0.00007 0.79699 132. RY*( 6)Cl 5 0.00004 0.76158 133. RY*( 7)Cl 5 0.00002 0.85139 134. RY*( 8)Cl 5 0.00000 4.13088 135. RY*( 9)Cl 5 0.00001 0.85276 136. RY*( 10)Cl 5 0.00000 0.85320 137. RY*( 1)Cl 6 0.00039 0.76019 138. RY*( 2)Cl 6 0.00033 0.77199 139. RY*( 3)Cl 6 0.00028 0.82614 140. RY*( 4)Cl 6 0.00025 1.06060 141. RY*( 5)Cl 6 0.00018 0.78458 142. RY*( 6)Cl 6 0.00015 0.59390 143. RY*( 7)Cl 6 0.00015 0.63060 144. RY*( 8)Cl 6 0.00006 0.55213 145. RY*( 9)Cl 6 0.00002 0.88258 146. RY*( 10)Cl 6 0.00000 4.14543 147. RY*( 1)Cl 7 0.00039 0.76018 148. RY*( 2)Cl 7 0.00033 0.77200 149. RY*( 3)Cl 7 0.00028 0.82615 150. RY*( 4)Cl 7 0.00025 1.06059 151. RY*( 5)Cl 7 0.00018 0.78457 152. RY*( 6)Cl 7 0.00015 0.59391 153. RY*( 7)Cl 7 0.00015 0.63060 154. RY*( 8)Cl 7 0.00006 0.55212 155. RY*( 9)Cl 7 0.00002 0.88258 156. RY*( 10)Cl 7 0.00000 4.14543 157. RY*( 1)Cl 8 0.00026 0.79298 158. RY*( 2)Cl 8 0.00014 0.82323 159. RY*( 3)Cl 8 0.00012 0.61402 160. RY*( 4)Cl 8 0.00011 0.69438 161. RY*( 5)Cl 8 0.00007 0.79703 162. RY*( 6)Cl 8 0.00004 0.76146 163. RY*( 7)Cl 8 0.00002 0.85151 164. RY*( 8)Cl 8 0.00000 4.13085 165. RY*( 9)Cl 8 0.00001 0.85277 166. RY*( 10)Cl 8 0.00000 0.85319 167. BD*( 1)Al 1 -Br 3 0.07291 0.08875 168. BD*( 1)Al 1 -Cl 6 0.13498 0.03424 173(g),169(g),174(v),84(g) 167(g),170(g),83(g),142(g) 169. BD*( 1)Al 1 -Cl 7 0.13497 0.03426 173(v),174(g),168(g),84(g) 167(g),170(g),83(g),152(g) 170. BD*( 1)Al 1 -Cl 8 0.07996 0.11408 171. BD*( 1)Al 2 -Br 4 0.07292 0.08875 172. BD*( 1)Al 2 -Cl 5 0.07996 0.11408 173. BD*( 1)Al 2 -Cl 6 0.13497 0.03426 169(v),168(g),174(g),94(g) 171(g),172(g),93(g),142(g) 174. BD*( 1)Al 2 -Cl 7 0.13499 0.03423 169(g),173(g),168(v),94(g) 171(g),172(g),93(g),152(g) ------------------------------- Total Lewis 162.96566 ( 99.3693%) Valence non-Lewis 0.84566 ( 0.5156%) Rydberg non-Lewis 0.18868 ( 0.1151%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.4679 -1.7434 -0.0087 0.0017 0.0024 1.6069 Low frequencies --- 14.4388 51.8515 73.7896 Diagonal vibrational polarizability: 104.7102337 56.9003265 34.7518767 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 -- 14.4388 51.8515 73.7892 Red. masses -- 43.7745 46.6162 52.4956 Frc consts -- 0.0054 0.0738 0.1684 IR Inten -- 0.3018 0.0100 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.11 0.00 0.00 0.00 -0.15 0.20 -0.15 0.00 2 13 -0.07 -0.11 0.00 0.00 0.00 -0.15 -0.20 0.15 0.00 3 35 0.21 0.24 0.00 0.00 0.00 0.37 0.44 0.13 0.00 4 35 0.21 0.24 0.00 0.00 0.00 0.37 -0.44 -0.13 0.00 5 17 -0.47 -0.07 0.00 0.00 0.00 -0.56 -0.44 0.17 0.00 6 17 0.04 -0.39 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 7 17 0.04 -0.39 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 8 17 -0.47 -0.07 0.00 0.00 0.00 -0.56 0.44 -0.17 0.00 4 5 6 A A A Frequencies -- 105.3071 115.7260 121.5133 Red. masses -- 39.0312 36.5287 34.9094 Frc consts -- 0.2550 0.2882 0.3037 IR Inten -- 0.0000 0.0000 7.0574 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 -0.29 0.00 0.00 0.00 0.09 0.00 0.00 -0.33 2 13 -0.05 0.29 0.00 0.00 0.00 -0.09 0.00 0.00 -0.33 3 35 0.20 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.14 4 35 -0.20 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.14 5 17 0.54 0.24 0.00 0.00 0.00 -0.24 0.00 0.00 0.40 6 17 0.00 0.00 0.04 -0.31 0.57 0.00 0.00 0.00 -0.46 7 17 0.00 0.00 -0.04 0.31 -0.57 0.00 0.00 0.00 -0.46 8 17 -0.54 -0.24 0.00 0.00 0.00 0.24 0.00 0.00 0.40 7 8 9 A A A Frequencies -- 124.2437 159.7276 161.9294 Red. masses -- 37.5972 31.3048 38.9771 Frc consts -- 0.3419 0.4706 0.6022 IR Inten -- 11.7248 0.0000 6.9723 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.19 0.00 0.00 0.00 0.53 0.04 -0.19 0.00 2 13 -0.25 -0.19 0.00 0.00 0.00 -0.53 0.04 -0.19 0.00 3 35 0.04 0.21 0.00 0.00 0.00 -0.09 0.21 -0.08 0.00 4 35 0.04 0.21 0.00 0.00 0.00 0.09 0.21 -0.08 0.00 5 17 0.42 -0.27 0.00 0.00 0.00 0.27 -0.25 -0.18 0.00 6 17 -0.32 -0.07 0.00 -0.33 -0.18 0.00 -0.27 0.50 0.00 7 17 -0.32 -0.07 0.00 0.33 0.18 0.00 -0.27 0.50 0.00 8 17 0.42 -0.27 0.00 0.00 0.00 -0.27 -0.25 -0.18 0.00 10 11 12 A A A Frequencies -- 194.8610 264.6282 285.8755 Red. masses -- 36.3084 31.0757 37.8605 Frc consts -- 0.8123 1.2822 1.8230 IR Inten -- 0.0000 0.0000 33.5982 Atom AN X Y Z X Y Z X Y Z 1 13 0.32 0.29 0.00 0.00 0.00 0.50 -0.08 -0.19 0.00 2 13 -0.32 -0.29 0.00 0.00 0.00 -0.50 -0.08 -0.19 0.00 3 35 0.12 -0.18 0.00 0.00 0.00 0.02 -0.16 0.13 0.00 4 35 -0.12 0.18 0.00 0.00 0.00 -0.02 -0.15 0.13 0.00 5 17 0.09 -0.42 0.00 0.00 0.00 -0.04 -0.06 -0.37 0.00 6 17 0.00 0.00 -0.29 0.47 0.19 0.00 0.47 0.23 0.00 7 17 0.00 0.00 0.29 -0.47 -0.19 0.00 0.47 0.23 0.00 8 17 -0.09 0.42 0.00 0.00 0.00 0.04 -0.06 -0.37 0.00 13 14 15 A A A Frequencies -- 309.9383 412.0416 430.5753 Red. masses -- 36.7203 29.3412 30.4830 Frc consts -- 2.0783 2.9350 3.3297 IR Inten -- 0.0000 137.4643 412.6291 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 0.10 0.00 0.00 0.00 0.59 0.63 0.07 0.00 2 13 0.05 -0.10 0.00 0.00 0.00 0.59 0.63 0.07 0.00 3 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.09 0.00 4 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.12 0.09 0.00 5 17 -0.05 -0.25 0.00 0.00 0.00 -0.04 -0.04 -0.20 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.18 -0.06 0.00 7 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.18 -0.06 0.00 8 17 0.05 0.25 0.00 0.00 0.00 -0.04 -0.04 -0.20 0.00 16 17 18 A A A Frequencies -- 470.7955 577.4881 585.2717 Red. masses -- 29.8371 29.4267 29.3752 Frc consts -- 3.8965 5.7820 5.9285 IR Inten -- 0.0000 0.0000 306.7316 Atom AN X Y Z X Y Z X Y Z 1 13 0.65 0.04 0.00 -0.10 0.61 0.00 -0.15 0.60 0.00 2 13 -0.65 -0.04 0.00 0.10 -0.61 0.00 -0.15 0.60 0.00 3 35 -0.11 0.08 0.00 0.06 -0.05 0.00 0.06 -0.05 0.00 4 35 0.11 -0.08 0.00 -0.06 0.05 0.00 0.06 -0.05 0.00 5 17 0.04 0.15 0.00 0.03 0.34 0.00 -0.03 -0.32 0.00 6 17 0.00 0.00 0.17 0.00 0.00 0.02 0.00 -0.02 0.00 7 17 0.00 0.00 -0.17 0.00 0.00 -0.02 0.00 -0.02 0.00 8 17 -0.04 -0.15 0.00 -0.03 -0.34 0.00 -0.03 -0.32 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2884.885607761.161809310.91146 X 0.99967 0.02570 0.00000 Y -0.02570 0.99967 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) 0.03002 0.01116 0.00930 Rotational constants (GHZ): 0.62559 0.23253 0.19383 Zero-point vibrational energy 26676.7 (Joules/Mol) 6.37589 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.77 74.60 106.17 151.51 166.50 (Kelvin) 174.83 178.76 229.81 232.98 280.36 380.74 411.31 445.93 592.84 619.50 677.37 830.88 842.07 Zero-point correction= 0.010161 (Hartree/Particle) Thermal correction to Energy= 0.022632 Thermal correction to Enthalpy= 0.023576 Thermal correction to Gibbs Free Energy= -0.033966 Sum of electronic and zero-point Energies= -7469.527429 Sum of electronic and thermal Energies= -7469.514958 Sum of electronic and thermal Enthalpies= -7469.514014 Sum of electronic and thermal Free Energies= -7469.571556 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.202 36.659 121.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.699 Vibrational 12.424 30.697 43.941 Vibration 1 0.593 1.986 7.281 Vibration 2 0.596 1.977 4.745 Vibration 3 0.599 1.966 4.050 Vibration 4 0.605 1.945 3.354 Vibration 5 0.608 1.936 3.171 Vibration 6 0.609 1.931 3.076 Vibration 7 0.610 1.929 3.033 Vibration 8 0.622 1.892 2.553 Vibration 9 0.622 1.889 2.527 Vibration 10 0.636 1.847 2.181 Vibration 11 0.671 1.738 1.631 Vibration 12 0.684 1.700 1.498 Vibration 13 0.699 1.655 1.363 Vibration 14 0.776 1.444 0.919 Vibration 15 0.792 1.404 0.857 Vibration 16 0.828 1.315 0.735 Vibration 17 0.934 1.080 0.490 Vibration 18 0.942 1.063 0.476 Q Log10(Q) Ln(Q) Total Bot 0.419858D+16 15.623103 35.973524 Total V=0 0.197997D+21 20.296659 46.734784 Vib (Bot) 0.313375D+01 0.496065 1.142232 Vib (Bot) 1 0.143490D+02 1.156823 2.663683 Vib (Bot) 2 0.398610D+01 0.600548 1.382813 Vib (Bot) 3 0.279355D+01 0.446157 1.027315 Vib (Bot) 4 0.194680D+01 0.289321 0.666187 Vib (Bot) 5 0.176759D+01 0.247382 0.569618 Vib (Bot) 6 0.168118D+01 0.225614 0.519494 Vib (Bot) 7 0.164317D+01 0.215682 0.496626 Vib (Bot) 8 0.126580D+01 0.102364 0.235701 Vib (Bot) 9 0.124773D+01 0.096122 0.221330 Vib (Bot) 10 0.102526D+01 0.010833 0.024943 Vib (Bot) 11 0.732297D+00 -0.135313 -0.311569 Vib (Bot) 12 0.670435D+00 -0.173643 -0.399828 Vib (Bot) 13 0.610121D+00 -0.214584 -0.494099 Vib (Bot) 14 0.428723D+00 -0.367824 -0.846945 Vib (Bot) 15 0.404483D+00 -0.393099 -0.905145 Vib (Bot) 16 0.358035D+00 -0.446075 -1.027125 Vib (Bot) 17 0.264534D+00 -0.577518 -1.329785 Vib (Bot) 18 0.258986D+00 -0.586725 -1.350983 Vib (V=0) 0.147782D+06 5.169621 11.903492 Vib (V=0) 1 0.148577D+02 1.171953 2.698521 Vib (V=0) 2 0.451734D+01 0.654882 1.507923 Vib (V=0) 3 0.333795D+01 0.523480 1.205356 Vib (V=0) 4 0.250998D+01 0.399671 0.920276 Vib (V=0) 5 0.233695D+01 0.368649 0.848846 Vib (V=0) 6 0.225395D+01 0.352945 0.812686 Vib (V=0) 7 0.221756D+01 0.345875 0.796406 Vib (V=0) 8 0.186097D+01 0.269739 0.621098 Vib (V=0) 9 0.184419D+01 0.265805 0.612039 Vib (V=0) 10 0.164068D+01 0.215024 0.495111 Vib (V=0) 11 0.138671D+01 0.141986 0.326936 Vib (V=0) 12 0.133635D+01 0.125921 0.289943 Vib (V=0) 13 0.128883D+01 0.110194 0.253732 Vib (V=0) 14 0.115864D+01 0.063948 0.147245 Vib (V=0) 15 0.114312D+01 0.058093 0.133764 Vib (V=0) 16 0.111497D+01 0.047263 0.108828 Vib (V=0) 17 0.106567D+01 0.027621 0.063600 Vib (V=0) 18 0.106309D+01 0.026571 0.061182 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.516857D+07 6.713370 15.458106 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000051269 -0.000048646 0.000003202 2 13 0.000053919 0.000048119 -0.000005953 3 35 0.000031641 0.000048933 -0.000000025 4 35 -0.000031504 -0.000048673 -0.000000003 5 17 0.000009236 -0.000020435 0.000000052 6 17 0.000002616 -0.000001568 -0.000040542 7 17 -0.000005663 0.000001725 0.000043280 8 17 -0.000008975 0.000020545 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053919 RMS 0.000029991 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 --- 0.00037 0.00524 0.01116 0.01715 0.01914 Eigenvalues --- 0.02079 0.02394 0.03089 0.03957 0.05513 Eigenvalues --- 0.08459 0.12139 0.13939 0.19121 0.24295 Eigenvalues --- 0.28360 0.39188 0.39972 Angle between quadratic step and forces= 70.20 degrees. Linear search not attempted -- first point. TrRot= -0.000037 0.000044 -0.000001 0.000011 0.000001 0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.83344 -0.00005 0.00000 -0.00025 -0.00027 2.83317 Y1 -1.12971 -0.00005 0.00000 -0.00031 -0.00021 -1.12992 Z1 -0.00007 0.00000 0.00000 0.00008 0.00007 0.00001 X2 -2.83360 0.00005 0.00000 0.00033 0.00027 -2.83333 Y2 1.12997 0.00005 0.00000 0.00015 0.00013 1.13011 Z2 0.00007 -0.00001 0.00000 -0.00008 -0.00008 -0.00001 X3 6.12737 0.00003 0.00000 -0.00080 -0.00087 6.12651 Y3 1.49427 0.00005 0.00000 0.00093 0.00111 1.49538 Z3 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 X4 -6.12680 -0.00003 0.00000 0.00014 0.00013 -6.12667 Y4 -1.49492 -0.00005 0.00000 -0.00018 -0.00027 -1.49519 Z4 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.23523 0.00001 0.00000 0.00145 0.00130 -3.23392 Y5 5.07195 -0.00002 0.00000 0.00014 0.00011 5.07206 Z5 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 X6 0.00005 0.00000 0.00000 -0.00009 -0.00013 -0.00008 Y6 0.00053 0.00000 0.00000 -0.00046 -0.00042 0.00011 Z6 3.08951 -0.00004 0.00000 -0.00020 -0.00021 3.08931 X7 0.00012 -0.00001 0.00000 -0.00016 -0.00020 -0.00008 Y7 0.00047 0.00000 0.00000 -0.00043 -0.00039 0.00008 Z7 -3.08954 0.00004 0.00000 0.00023 0.00023 -3.08931 X8 3.23400 -0.00001 0.00000 -0.00032 -0.00024 3.23376 Y8 -5.07180 0.00002 0.00000 -0.00018 -0.00007 -5.07187 Z8 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-5.706494D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|TP D17|09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Al2Br2Cl4 trans||0,1|Al,1.49939,-0.597818,-0.000036|Al,-1.49947 5,0.597956,0.000038|Br,3.242465,0.790734,0.00001|Br,-3.242163,-0.79107 9,-0.000003|Cl,-1.712008,2.683961,-0.000019|Cl,0.000024,0.000278,1.634 9|Cl,0.000066,0.000248,-1.634915|Cl,1.711361,-2.683882,0.00002||Versio n=EM64W-G09RevD.01|State=1-A|HF=-7469.53759|RMSD=1.199e-009|RMSF=2.999 e-005|ZeroPoint=0.0101606|Thermal=0.0226317|Dipole=0.0000507,0.0001203 ,0.0000206|DipoleDeriv=2.2135033,-0.0399907,0.0000078,-0.0738659,1.865 726,-0.0000033,0.0000122,-0.0000061,1.2395836,2.2134735,-0.0400305,0.0 000034,-0.0738165,1.8657838,-0.0000033,0.0000073,-0.000006,1.2395859,- 0.734142,-0.2345125,-0.000005,-0.3258892,-0.4814171,-0.0000043,-0.0000 11,-0.0000073,-0.2360354,-0.7339783,-0.2345393,-0.0000028,-0.3259417,- 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,0.00004865,-0.00000320,-0.00005392,-0.00004812,0.00000595,-0.00003164 ,-0.00004893,0.00000003,0.00003150,0.00004867,0.,-0.00000924,0.0000204 4,-0.00000005,-0.00000262,0.00000157,0.00004054,0.00000566,-0.00000172 ,-0.00004328,0.00000898,-0.00002054,0.00000001|||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 1 minutes 50.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 19:20:57 2019.