Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 252. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=H:\3rdyearlab\chk.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read ------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=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 frequency and MOs --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.504 0.60926 -0.00004 Al -1.50394 -0.60914 0.00004 Cl -0.00005 0.00023 1.6273 Cl -0.00001 0.00026 -1.62731 Cl 1.74795 2.68879 0.00003 Cl -1.74736 -2.68873 -0.00001 Br 3.29198 -0.79682 0.00001 Br -3.29226 0.7965 -0.00001 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 1.504000 0.609264 -0.000036 2 13 0 -1.503936 -0.609141 0.000039 3 17 0 -0.000052 0.000231 1.627297 4 17 0 -0.000011 0.000261 -1.627312 5 17 0 1.747949 2.688788 0.000025 6 17 0 -1.747363 -2.688725 -0.000014 7 35 0 3.291982 -0.796815 0.000006 8 35 0 -3.292259 0.796500 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245334 0.000000 3 Cl 2.298109 2.298036 0.000000 4 Cl 2.298034 2.298137 3.254609 0.000000 5 Cl 2.093784 4.631532 3.596090 3.596077 0.000000 6 Cl 4.631209 2.093783 3.596070 3.596107 6.413646 7 Br 2.274629 4.799589 3.757771 3.757754 3.812278 8 Br 4.799912 2.274627 3.757763 3.757794 5.383721 6 7 8 6 Cl 0.000000 7 Br 5.382780 0.000000 8 Br 3.812282 6.774281 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 -1.504000 0.609264 0.000036 2 13 0 1.503936 -0.609141 -0.000039 3 17 0 0.000052 0.000231 -1.627297 4 17 0 0.000011 0.000261 1.627312 5 17 0 -1.747949 2.688788 -0.000025 6 17 0 1.747363 -2.688725 0.000014 7 35 0 -3.291982 -0.796815 -0.000006 8 35 0 3.292259 0.796500 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9690764701 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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=31230353. 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) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 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=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.96D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 153 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.65703 2 2S 0.00005 0.00000 0.00000 0.00003 0.00724 3 2PX 0.00003 0.00000 0.00000 0.00001 0.00007 4 2PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 -0.00001 -0.00008 0.00009 -0.00299 7 3PX -0.00055 -0.00002 0.00007 -0.00003 -0.00055 8 3PY 0.00016 0.00001 -0.00020 -0.00026 -0.00002 9 3PZ 0.00001 -0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 -0.00006 -0.00116 -0.00239 -0.00021 11 4PX -0.00085 -0.00003 -0.00026 -0.00067 -0.00043 12 4PY 0.00012 0.00001 -0.00115 -0.00064 -0.00014 13 4PZ 0.00002 -0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00010 15 5D+1 0.00001 -0.00015 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00005 0.00000 0.00000 0.00000 17 5D+2 -0.00008 0.00000 0.00001 -0.00001 0.00000 18 5D-2 0.00010 0.00000 0.00001 0.00003 0.00014 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.75015 20 2S 0.00005 0.00000 0.00000 -0.00003 0.00827 21 2PX -0.00003 0.00000 0.00000 0.00001 -0.00008 22 2PY 0.00001 0.00000 0.00001 -0.00001 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00033 -0.00001 -0.00007 -0.00010 -0.00333 25 3PX 0.00055 0.00002 -0.00007 -0.00004 0.00055 26 3PY -0.00016 -0.00001 0.00023 -0.00023 0.00006 27 3PZ 0.00001 -0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 -0.00006 -0.00153 0.00218 -0.00025 29 4PX 0.00085 0.00003 0.00036 -0.00062 0.00048 30 4PY -0.00012 0.00000 0.00124 -0.00045 0.00015 31 4PZ 0.00002 -0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00012 33 5D+1 -0.00001 0.00015 0.00000 0.00000 0.00000 34 5D-1 0.00000 -0.00005 0.00000 0.00000 0.00000 35 5D+2 -0.00008 0.00000 0.00001 0.00001 0.00002 36 5D-2 0.00010 0.00000 0.00001 -0.00003 0.00015 37 3 Cl 1S 0.73263 -0.67542 -0.00013 -0.00001 -0.00002 38 2S 0.00931 -0.00861 -0.00002 0.00000 -0.00008 39 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 40 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 41 2PZ 0.00005 -0.00004 -0.00001 0.00000 0.00000 42 3S -0.00417 0.00346 -0.00020 -0.00002 -0.00089 43 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 44 3PY 0.00000 0.00000 0.00001 -0.00009 0.00000 45 3PZ -0.00021 0.00015 0.00004 0.00000 -0.00008 46 4S 0.00442 -0.00278 0.00070 0.00006 0.00227 47 4PX 0.00000 0.00000 0.00003 -0.00036 0.00004 48 4PY 0.00000 0.00000 -0.00004 0.00047 -0.00002 49 4PZ 0.00110 -0.00049 0.00006 0.00001 0.00118 50 5D 0 0.00005 -0.00002 0.00000 0.00000 0.00011 51 5D+1 0.00000 0.00000 0.00000 -0.00002 0.00001 52 5D-1 0.00000 0.00000 0.00000 0.00004 -0.00001 53 5D+2 0.00003 -0.00004 -0.00002 0.00000 0.00009 54 5D-2 -0.00004 0.00004 -0.00003 0.00000 -0.00011 55 4 Cl 1S 0.67541 0.73264 -0.00013 -0.00001 -0.00002 56 2S 0.00858 0.00934 -0.00002 0.00000 -0.00008 57 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 58 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 59 2PZ -0.00005 -0.00005 0.00001 0.00000 0.00000 60 3S -0.00388 -0.00379 -0.00020 -0.00002 -0.00089 61 3PX 0.00000 0.00000 0.00000 0.00005 0.00000 62 3PY 0.00000 0.00000 0.00001 -0.00009 0.00000 63 3PZ 0.00020 0.00017 -0.00004 0.00000 0.00008 64 4S 0.00418 0.00313 0.00070 0.00006 0.00227 65 4PX 0.00000 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2PZ 1.99077 42 3S 1.41453 43 3PX 1.18678 44 3PY 1.28867 45 3PZ 1.20444 46 4S 0.52858 47 4PX 0.47477 48 4PY 0.59798 49 4PZ 0.47992 50 5D 0 0.00321 51 5D+1 0.00641 52 5D-1 0.00242 53 5D+2 0.00090 54 5D-2 0.00082 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99029 58 2PY 1.99166 59 2PZ 1.99077 60 3S 1.41453 61 3PX 1.18678 62 3PY 1.28866 63 3PZ 1.20444 64 4S 0.52858 65 4PX 0.47478 66 4PY 0.59798 67 4PZ 0.47993 68 5D 0 0.00321 69 5D+1 0.00641 70 5D-1 0.00242 71 5D+2 0.00090 72 5D-2 0.00082 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99156 76 2PY 1.98994 77 2PZ 1.99163 78 3S 1.40945 79 3PX 1.26790 80 3PY 1.11648 81 3PZ 1.25880 82 4S 0.52492 83 4PX 0.61305 84 4PY 0.37703 85 4PZ 0.63514 86 5D 0 0.00176 87 5D+1 0.00008 88 5D-1 0.00207 89 5D+2 0.00513 90 5D-2 0.00236 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99156 94 2PY 1.98994 95 2PZ 1.99163 96 3S 1.40945 97 3PX 1.26791 98 3PY 1.11647 99 3PZ 1.25880 100 4S 0.52492 101 4PX 0.61307 102 4PY 0.37702 103 4PZ 0.63514 104 5D 0 0.00176 105 5D+1 0.00008 106 5D-1 0.00207 107 5D+2 0.00513 108 5D-2 0.00236 109 7 Br 1S 0.48107 110 2S 1.47918 111 3PX 0.87997 112 3PY 0.92127 113 3PZ 0.96788 114 4PX 0.71450 115 4PY 0.78832 116 4PZ 0.91756 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.87993 120 3PY 0.92131 121 3PZ 0.96788 122 4PX 0.71443 123 4PY 0.78838 124 4PZ 0.91756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291022 -0.044004 0.199161 0.199193 0.419848 -0.004646 2 Al -0.044004 11.291021 0.199189 0.199152 -0.004646 0.419846 3 Cl 0.199161 0.199189 16.883713 -0.050041 -0.018516 -0.018517 4 Cl 0.199193 0.199152 -0.050041 16.883728 -0.018516 -0.018515 5 Cl 0.419848 -0.004646 -0.018516 -0.018516 16.823165 -0.000003 6 Cl -0.004646 0.419846 -0.018517 -0.018515 -0.000003 16.823165 7 Br 0.448371 -0.001670 -0.018000 -0.018001 -0.017330 0.000001 8 Br -0.001673 0.448377 -0.018001 -0.017999 0.000001 -0.017330 7 8 1 Al 0.448371 -0.001673 2 Al -0.001670 0.448377 3 Cl -0.018000 -0.018001 4 Cl -0.018001 -0.017999 5 Cl -0.017330 0.000001 6 Cl 0.000001 -0.017330 7 Br 6.756369 -0.000003 8 Br -0.000003 6.756358 Mulliken charges: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.158989 4 Cl -0.159000 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149737 8 Br -0.149730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.158989 4 Cl -0.159000 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149737 8 Br -0.149730 APT charges: 1 1 Al 1.822570 2 Al 1.822569 3 Cl -0.722314 4 Cl -0.722317 5 Cl -0.580753 6 Cl -0.580742 7 Br -0.519507 8 Br -0.519509 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822570 2 Al 1.822569 3 Cl -0.722314 4 Cl -0.722317 5 Cl -0.580753 6 Cl -0.580742 7 Br -0.519507 8 Br -0.519509 Electronic spatial extent (au): = 2636.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= -0.0125 ZZZ= -0.0003 XYY= 0.0057 XXY= -0.0049 XXZ= 0.0000 XZZ= 0.0033 YZZ= -0.0031 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9540 YYYY= -1434.0192 ZZZZ= -521.3807 XXXY= 194.1658 XXXZ= 0.0006 YYYX= 216.1932 YYYZ= -0.0002 ZZZX= 0.0015 ZZZY= 0.0005 XXYY= -743.5482 XXZZ= -568.9873 YYZZ= -325.7472 XXYZ= 0.0016 YYXZ= 0.0006 ZZXY= 54.2078 N-N= 8.239690764701D+02 E-N=-7.231366079950D+03 KE= 2.329924570191D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591848 137.057724 2 O -101.591827 137.060760 3 O -101.537208 137.060075 4 O -101.537201 137.061011 5 O -56.163470 79.221823 6 O -56.163452 79.224124 7 O -9.527576 21.697825 8 O -9.527519 21.705344 9 O -9.470975 21.704213 10 O -9.470955 21.706695 11 O -7.285548 20.529877 12 O -7.285533 20.532888 13 O -7.284668 20.537419 14 O -7.284660 20.539973 15 O -7.281239 20.542527 16 O -7.281208 20.547694 17 O -7.230593 20.535298 18 O -7.230591 20.535481 19 O -7.225930 20.546439 20 O -7.225927 20.546817 21 O -7.225717 20.544110 22 O -7.225708 20.545554 23 O -4.251311 10.834706 24 O -4.251295 10.838050 25 O -2.805298 9.814125 26 O -2.805296 9.814081 27 O -2.804510 9.805533 28 O -2.804478 9.805799 29 O -2.802799 9.804101 30 O -2.802789 9.805564 31 O -0.910683 2.878628 32 O -0.887781 3.150179 33 O -0.837272 3.022730 34 O -0.835531 3.070289 35 O -0.780313 0.524499 36 O -0.779303 0.532374 37 O -0.511239 1.854228 38 O -0.508477 2.054046 39 O -0.463946 2.082268 40 O -0.433522 1.941545 41 O -0.429975 1.975830 42 O -0.412376 2.468836 43 O -0.408926 2.056244 44 O -0.401425 2.255173 45 O -0.388596 1.284502 46 O -0.371792 1.568433 47 O -0.356631 2.125228 48 O -0.352712 1.983156 49 O -0.349312 2.056044 50 O -0.348233 2.295450 51 O -0.325843 0.731642 52 O -0.320536 0.794613 53 O -0.320364 0.850325 54 O -0.318453 0.900394 55 V -0.063851 1.934966 56 V -0.047685 2.318656 57 V -0.032062 1.323849 58 V 0.014079 1.011459 59 V 0.019711 1.488473 60 V 0.028059 1.484303 61 V 0.030347 1.265351 62 V 0.050564 1.090786 63 V 0.084277 1.049463 64 V 0.115442 1.120795 65 V 0.132421 1.262619 66 V 0.146178 1.227094 67 V 0.151814 1.472920 68 V 0.169567 1.452431 69 V 0.183242 1.455115 70 V 0.196167 0.995002 71 V 0.279017 1.479965 72 V 0.329429 1.758009 73 V 0.330167 2.238549 74 V 0.332462 1.668553 75 V 0.336740 1.487611 76 V 0.351943 1.518600 77 V 0.372585 1.272103 78 V 0.374230 1.341080 79 V 0.378302 2.008457 80 V 0.412332 2.011164 81 V 0.433748 1.719139 82 V 0.441348 1.611923 83 V 0.474253 2.241027 84 V 0.478728 2.156055 85 V 0.493687 2.501139 86 V 0.525235 1.691533 87 V 0.532684 2.206636 88 V 0.533138 2.741439 89 V 0.535849 1.856409 90 V 0.543437 2.414898 91 V 0.552000 2.535166 92 V 0.553771 2.901857 93 V 0.588533 1.640038 94 V 0.617924 2.013481 95 V 0.619412 2.106106 96 V 0.634758 3.017631 97 V 0.639544 2.281811 98 V 0.645677 2.179909 99 V 0.646768 1.888626 100 V 0.670472 3.288177 101 V 0.688836 2.780741 102 V 0.743170 2.605928 103 V 0.798332 2.667762 104 V 0.805407 2.650497 105 V 0.818514 2.694602 106 V 0.844569 2.686104 107 V 0.846834 2.637830 108 V 0.848049 2.657063 109 V 0.855006 2.642696 110 V 0.856550 2.640622 111 V 0.867357 2.667386 112 V 0.898138 2.660189 113 V 0.950961 2.669282 114 V 0.954686 2.688925 115 V 0.968959 2.734213 116 V 0.979931 2.694585 117 V 1.051610 3.076388 118 V 1.065643 3.292065 119 V 1.092002 2.864108 120 V 1.144658 2.931231 121 V 1.255259 3.174448 122 V 1.258472 3.168075 123 V 19.297693 4.376304 124 V 19.409941 4.380303 Total kinetic energy from orbitals= 2.329924570191D+03 Exact polarizability: 124.309 7.243 112.024 0.000 0.000 78.170 Approx polarizability: 156.627 19.620 158.274 0.001 0.000 111.062 ******************************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 frequency and MOs Storage needed: 46708 in NPA, 61958 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 -55.60922 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18502 5 Al 1 px Cor( 2p) 1.99993 -2.80153 6 Al 1 px Val( 3p) 0.33536 -0.02356 7 Al 1 px Ryd( 4p) 0.00697 0.20402 8 Al 1 py Cor( 2p) 1.99995 -2.79920 9 Al 1 py Val( 3p) 0.34202 -0.02037 10 Al 1 py Ryd( 4p) 0.00827 0.20707 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06805 13 Al 1 pz Ryd( 4p) 0.00416 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48055 15 Al 1 dxz Ryd( 3d) 0.01047 0.48623 16 Al 1 dyz Ryd( 3d) 0.00894 0.42105 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49907 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18499 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33537 -0.02355 25 Al 2 px Ryd( 4p) 0.00697 0.20405 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34200 -0.02039 28 Al 2 py Ryd( 4p) 0.00827 0.20705 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06806 31 Al 2 pz Ryd( 4p) 0.00416 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48052 33 Al 2 dxz Ryd( 3d) 0.01047 0.48620 34 Al 2 dyz Ryd( 3d) 0.00894 0.42106 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49910 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.72240 38 Cl 3 S Cor( 2S) 1.99979 -10.05679 39 Cl 3 S Val( 3S) 1.86629 -1.13332 40 Cl 3 S Ryd( 4S) 0.00066 0.70254 41 Cl 3 px Cor( 2p) 1.99994 -7.28006 42 Cl 3 px Val( 3p) 1.78948 -0.41278 43 Cl 3 px Ryd( 4p) 0.00015 0.62427 44 Cl 3 py Cor( 2p) 1.99998 -7.27719 45 Cl 3 py Val( 3p) 1.92634 -0.39962 46 Cl 3 py Ryd( 4p) 0.00013 0.52809 47 Cl 3 pz Cor( 2p) 1.99997 -7.27991 48 Cl 3 pz Val( 3p) 1.84078 -0.42394 49 Cl 3 pz Ryd( 4p) 0.00024 0.52239 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83425 51 Cl 3 dxz Ryd( 3d) 0.00316 0.93979 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83024 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83588 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72240 56 Cl 4 S Cor( 2S) 1.99979 -10.05679 57 Cl 4 S Val( 3S) 1.86629 -1.13332 58 Cl 4 S Ryd( 4S) 0.00066 0.70254 59 Cl 4 px Cor( 2p) 1.99994 -7.28005 60 Cl 4 px Val( 3p) 1.78948 -0.41278 61 Cl 4 px Ryd( 4p) 0.00015 0.62427 62 Cl 4 py Cor( 2p) 1.99998 -7.27719 63 Cl 4 py Val( 3p) 1.92634 -0.39962 64 Cl 4 py Ryd( 4p) 0.00013 0.52810 65 Cl 4 pz Cor( 2p) 1.99997 -7.27991 66 Cl 4 pz Val( 3p) 1.84078 -0.42394 67 Cl 4 pz Ryd( 4p) 0.00024 0.52240 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83425 69 Cl 4 dxz Ryd( 3d) 0.00316 0.93979 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83024 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83588 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87470 74 Cl 5 S Cor( 2S) 1.99977 -9.78038 75 Cl 5 S Val( 3S) 1.88587 -1.09761 76 Cl 5 S Ryd( 4S) 0.00018 0.68560 77 Cl 5 px Cor( 2p) 1.99998 -7.22189 78 Cl 5 px Val( 3p) 1.92719 -0.34161 79 Cl 5 px Ryd( 4p) 0.00030 0.56031 80 Cl 5 py Cor( 2p) 1.99994 -7.22620 81 Cl 5 py Val( 3p) 1.74401 -0.37617 82 Cl 5 py Ryd( 4p) 0.00127 0.48546 83 Cl 5 pz Cor( 2p) 1.99999 -7.22206 84 Cl 5 pz Val( 3p) 1.92295 -0.34330 85 Cl 5 pz Ryd( 4p) 0.00035 0.50878 86 Cl 5 dxy Ryd( 3d) 0.00141 0.89585 87 Cl 5 dxz Ryd( 3d) 0.00003 0.85193 88 Cl 5 dyz Ryd( 3d) 0.00127 0.88601 89 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00806 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.87470 92 Cl 6 S Cor( 2S) 1.99977 -9.78038 93 Cl 6 S Val( 3S) 1.88587 -1.09761 94 Cl 6 S Ryd( 4S) 0.00018 0.68561 95 Cl 6 px Cor( 2p) 1.99998 -7.22189 96 Cl 6 px Val( 3p) 1.92720 -0.34161 97 Cl 6 px Ryd( 4p) 0.00030 0.56030 98 Cl 6 py Cor( 2p) 1.99994 -7.22621 99 Cl 6 py Val( 3p) 1.74400 -0.37618 100 Cl 6 py Ryd( 4p) 0.00127 0.48546 101 Cl 6 pz Cor( 2p) 1.99999 -7.22206 102 Cl 6 pz Val( 3p) 1.92295 -0.34330 103 Cl 6 pz Ryd( 4p) 0.00035 0.50878 104 Cl 6 dxy Ryd( 3d) 0.00141 0.89582 105 Cl 6 dxz Ryd( 3d) 0.00003 0.85193 106 Cl 6 dyz Ryd( 3d) 0.00127 0.88601 107 Cl 6 dx2y2 Ryd( 3d) 0.00248 1.00808 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90602 109 Br 7 S Val( 4S) 1.89090 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04886 111 Br 7 px Val( 4p) 1.75789 -0.32306 112 Br 7 px Ryd( 5p) 0.00066 0.60299 113 Br 7 py Val( 4p) 1.82768 -0.31836 114 Br 7 py Ryd( 5p) 0.00057 0.57335 115 Br 7 pz Val( 4p) 1.91942 -0.31195 116 Br 7 pz Ryd( 5p) 0.00023 0.55460 117 Br 8 S Val( 4S) 1.89090 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04882 119 Br 8 px Val( 4p) 1.75782 -0.32307 120 Br 8 px Ryd( 5p) 0.00066 0.60298 121 Br 8 py Val( 4p) 1.82774 -0.31836 122 Br 8 py Ryd( 5p) 0.00057 0.57336 123 Br 8 pz Val( 4p) 1.91942 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31631 9.99924 1.60994 0.07451 11.68369 Al 2 1.31632 9.99924 1.60993 0.07451 11.68368 Cl 3 -0.43110 9.99969 7.42288 0.00854 17.43110 Cl 4 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 7 -0.39736 28.00000 7.39589 0.00147 35.39736 Br 8 -0.39736 28.00000 7.39588 0.00147 35.39736 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96695 1.03305 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96976 ( 97.854% of 48) ================== ============================ Total Lewis 162.96695 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03305 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6569 0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6688 -0.0475 0.0000 -0.4767 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 0.5405 0.0170 0.0000 0.0000 5. (1.96824) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4959 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 6. (1.96823) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4959 0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 7. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1026 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 8. (1.96928) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6689 -0.0475 0.0000 -0.4765 -0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 0.5403 0.0170 0.0000 0.0000 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 10. (1.99943) 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 0.0009 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 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 0.0001 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 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 15. (1.99943) 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 -0.0009 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 -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 -0.0001 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 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95287) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 0.0001 0.0000 0.0000 0.0084 0.0215 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95287) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 -0.0001 0.0000 0.0000 -0.0084 -0.0215 0.0000 0.0000 43. (1.98350) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0556 0.0003 0.0002 0.5356 -0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 44. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 -0.1167 -0.0012 0.0000 -0.0001 0.0000 0.0239 0.0000 0.0000 -0.0067 0.0004 45. (1.92441) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 -0.0248 0.0000 0.0000 46. (1.98350) LP ( 1)Cl 6 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0555 -0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 47. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 0.1165 0.0012 0.0000 0.0002 0.0000 0.0240 0.0000 0.0000 -0.0067 0.0004 48. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 0.0248 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.3539 -0.0014 -0.3030 -0.0012 0.0000 0.0000 50. (1.92813) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.6194 0.0055 0.7848 -0.0068 -0.0002 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3540 0.0014 0.3029 0.0012 0.0000 0.0000 53. (1.92813) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.6192 -0.0055 -0.7849 0.0068 0.0002 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1870 0.3877 0.0000 0.0679 -0.1182 0.0000 -0.0001 0.0001 -0.6208 0.0002 -0.0001 0.5704 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 0.0001 0.8178 -0.3643 -0.0001 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.0590 0.2092 0.0000 -0.1649 0.5405 0.0000 0.0000 0.0000 -0.5299 0.0000 -0.0001 -0.5929 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.72( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1093 0.0000 0.3608 0.9262 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.82( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 0.0193 0.5861 0.0000 0.0347 0.5507 0.0000 0.0000 0.0000 0.5201 0.0000 0.0000 0.2317 0.0916 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4363 0.0000 -0.0148 -0.5366 0.0000 0.0000 0.0002 0.1550 -0.0001 0.0000 -0.4851 0.4649 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0240 -0.9132 0.0000 0.4037 -0.0495 -0.0001 -0.0001 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.91%)d 8.18( 66.91%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4034 0.0000 -0.0240 -0.2885 0.0000 0.0000 0.0002 -0.0817 -0.0001 0.0000 0.0005 -0.8139 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3266 0.0000 0.0237 0.1249 0.0000 0.0000 0.0001 -0.0631 0.0000 0.0000 0.0707 0.1215 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1870 -0.3876 0.0000 -0.0680 0.1183 0.0000 0.0001 -0.0001 -0.6210 0.0002 -0.0001 0.5702 0.2899 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0002 0.8177 -0.3645 -0.0002 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0163 0.0000 0.0591 -0.2094 0.0000 0.1649 -0.5404 0.0000 0.0000 0.0000 -0.5297 0.0000 -0.0001 -0.5931 -0.0281 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.73( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.1093 0.0000 0.3610 0.9261 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.83( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 -0.0193 -0.5862 0.0000 -0.0347 -0.5505 0.0000 0.0000 0.0000 0.5199 0.0000 0.0000 0.2320 0.0916 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.41( 47.86%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0078 -0.4362 0.0000 0.0148 0.5367 0.0000 0.0000 -0.0002 0.1552 -0.0001 0.0000 -0.4851 0.4648 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0240 0.9132 0.0000 0.4037 -0.0496 -0.0001 -0.0001 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.04( 24.90%)d 8.18( 66.92%) 0.0000 0.0000 -0.0222 0.2851 0.0000 -0.0506 -0.4033 0.0000 0.0240 0.2886 0.0000 0.0000 -0.0003 -0.0818 -0.0001 0.0000 0.0005 -0.8139 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3265 0.0000 -0.0237 -0.1249 0.0000 0.0000 -0.0001 -0.0631 0.0000 0.0000 0.0707 0.1215 73. (0.00039) RY*( 1)Cl 3 s( 0.35%)p25.73( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0592 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2996 -0.2240 0.0000 0.0001 0.4021 -0.8333 74. (0.00035) RY*( 2)Cl 3 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3831 -0.2268 0.0000 0.0000 -0.3433 0.0911 75. (0.00026) RY*( 3)Cl 3 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.85%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0073 0.1853 0.7219 0.0000 0.0001 0.5570 0.1644 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0393 0.2784 0.0000 0.0148 -0.1273 0.0000 0.0000 0.0000 0.0000 0.8991 -0.3102 0.0000 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6240 0.0000 -0.0124 0.2907 0.0000 0.0000 -0.0001 -0.0001 0.4343 0.5806 0.0002 0.0002 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0037 0.5621 0.0000 -0.0183 -0.3461 0.0000 0.0000 0.0001 -0.0001 0.0362 0.7501 0.0000 0.0001 79. (0.00014) RY*( 7)Cl 3 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6085 -0.4472 -0.0001 -0.0002 0.5196 0.1771 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 82. (0.00039) RY*( 1)Cl 4 s( 0.35%)p25.65( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2996 -0.2240 0.0000 -0.0001 0.4021 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0105 -0.3831 -0.2268 -0.0002 -0.0001 -0.3433 0.0912 84. (0.00026) RY*( 3)Cl 4 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.86%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0073 -0.1853 0.7220 0.0001 0.0001 0.5570 0.1644 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0393 -0.2784 0.0000 -0.0148 0.1273 0.0000 0.0000 -0.0001 0.0000 0.8990 -0.3102 -0.0001 0.0000 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0132 -0.6240 0.0000 -0.0124 0.2908 0.0000 0.0000 0.0001 -0.0001 -0.4344 -0.5805 0.0004 0.0002 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.60%)d 1.29( 56.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0037 -0.5621 0.0000 0.0183 0.3460 0.0000 0.0000 0.0000 0.0000 0.0362 0.7501 0.0000 -0.0002 88. (0.00014) RY*( 7)Cl 4 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0220 0.6085 -0.4472 0.0002 0.0002 0.5196 0.1770 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 91. (0.00027) RY*( 1)Cl 5 s( 60.64%)p 0.15( 9.09%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2046 0.0000 -0.0079 -0.2208 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.0732 0.1097 92. (0.00015) RY*( 2)Cl 5 s( 7.94%)p 2.80( 22.24%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2817 0.0000 0.0050 0.4671 0.0000 0.0292 0.0576 0.0000 0.0000 -0.0001 0.4034 0.0000 -0.0001 -0.6346 -0.3643 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6786 0.0000 -0.0720 0.7309 -0.0001 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.87( 59.28%)d33.94( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0057 0.0000 -0.0356 -0.7689 0.0000 0.0000 0.0000 0.5510 0.0000 0.0000 0.1997 0.2282 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 96. (0.00004) RY*( 6)Cl 5 s( 7.17%)p10.03( 71.90%)d 2.92( 20.93%) 97. (0.00001) RY*( 7)Cl 5 s( 21.09%)p 1.33( 28.03%)d 2.41( 50.87%) 98. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 99. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.70%)d43.86( 88.28%) 100. (0.00027) RY*( 1)Cl 6 s( 60.64%)p 0.15( 9.08%)d 0.50( 30.28%) 0.0000 0.0000 0.0013 0.7787 0.0000 0.0149 -0.2044 0.0000 0.0079 0.2208 0.0000 0.0000 0.0000 -0.5343 0.0000 0.0000 0.0730 0.1097 101. (0.00015) RY*( 2)Cl 6 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0050 -0.4670 0.0000 -0.0292 -0.0575 0.0000 0.0000 0.0001 0.4036 0.0000 -0.0001 -0.6344 -0.3643 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6787 0.0000 -0.0718 0.7309 -0.0001 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.17%)p50.82( 59.28%)d33.90( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0055 0.0000 0.0356 0.7689 0.0000 0.0000 0.0000 0.5509 0.0000 0.0000 0.2000 0.2282 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 105. (0.00004) RY*( 6)Cl 6 s( 7.17%)p10.03( 71.92%)d 2.92( 20.92%) 106. (0.00001) RY*( 7)Cl 6 s( 21.08%)p 1.33( 28.04%)d 2.41( 50.88%) 107. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 108. (0.00000) RY*( 9)Cl 6 s( 2.01%)p 4.83( 9.70%)d43.93( 88.29%) 109. (0.00007) RY*( 1)Br 7 s( 13.24%)p 6.55( 86.76%) 110. (0.00005) RY*( 2)Br 7 s( 2.69%)p36.11( 97.31%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.08%)p 0.19( 15.92%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.56( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.69%)p36.22( 97.31%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.09%)p 0.19( 15.91%) 117. (0.13488) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 118. (0.13486) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6569 0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 119. (0.07897) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6688 -0.0475 0.0000 -0.4767 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 0.5405 0.0170 0.0000 0.0000 121. (0.13486) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4959 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 122. (0.13488) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4959 0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 123. (0.07897) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1026 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 124. (0.07480) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6689 -0.0475 0.0000 -0.4765 -0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 0.5403 0.0170 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 135.1 338.0 143.1 337.6 8.0 53.8 158.4 8.9 2. BD ( 1)Al 1 -Cl 4 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 96.7 90.0 99.4 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 218.2 90.0 215.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 135.1 157.9 143.1 157.5 8.0 53.8 338.4 8.9 6. BD ( 1)Al 2 -Cl 4 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 276.7 90.0 279.4 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 38.2 90.0 35.6 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 68.4 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 68.4 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 96.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 186.7 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 276.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 6.7 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 128.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 308.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 135.1 338.0 143.1 337.6 8.0 53.8 158.4 8.9 118. BD*( 1)Al 1 -Cl 4 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 121. BD*( 1)Al 2 -Cl 3 135.1 157.9 143.1 157.5 8.0 53.8 338.4 8.9 122. BD*( 1)Al 2 -Cl 4 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.067 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.01 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.01 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 44. LP ( 2)Cl 5 /109. RY*( 1)Br 7 0.65 4.03 0.047 44. LP ( 2)Cl 5 /112. RY*( 4)Br 7 0.82 16.07 0.104 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 7.37 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.72 0.72 0.020 47. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.65 4.03 0.047 47. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.82 16.07 0.104 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.31 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.57 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.31 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.57 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.95 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.20 0.37 0.109 117. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.29 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.29 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.19 0.37 0.108 121. BD*( 1)Al 2 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.20 0.37 0.109 122. BD*( 1)Al 2 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96823 -0.67352 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96824 -0.67354 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 5 1.97671 -0.72694 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55258 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96824 -0.67354 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96823 -0.67350 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 6 1.97671 -0.72694 122(g),121(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55258 122(g),121(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60923 10. CR ( 2)Al 1 1.99943 -4.77077 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80154 12. CR ( 4)Al 1 1.99995 -2.79920 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77078 117(v),118(v) 16. CR ( 3)Al 2 1.99993 -2.80154 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72243 20. CR ( 2)Cl 3 1.99979 -10.05789 56(v),65(v),64(v),55(v) 21. CR ( 3)Cl 3 1.99994 -7.28005 22. CR ( 4)Cl 3 1.99998 -7.27721 23. CR ( 5)Cl 3 1.99997 -7.27991 24. CR ( 1)Cl 4 2.00000 -100.72243 25. CR ( 2)Cl 4 1.99979 -10.05789 65(v),56(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99994 -7.28004 27. CR ( 4)Cl 4 1.99998 -7.27721 28. CR ( 5)Cl 4 1.99997 -7.27991 29. CR ( 1)Cl 5 2.00000 -100.87473 30. CR ( 2)Cl 5 1.99977 -9.78147 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99998 -7.22189 32. CR ( 4)Cl 5 1.99994 -7.22617 33. CR ( 5)Cl 5 1.99999 -7.22205 34. CR ( 1)Cl 6 2.00000 -100.87473 35. CR ( 2)Cl 6 1.99977 -9.78147 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99998 -7.22190 37. CR ( 4)Cl 6 1.99994 -7.22617 38. CR ( 5)Cl 6 1.99999 -7.22206 39. LP ( 1)Cl 3 1.98242 -0.80900 56(v),65(v),64(v),55(v) 40. LP ( 2)Cl 3 1.95287 -0.39716 120(v),124(v),123(v),119(v) 41. LP ( 1)Cl 4 1.98242 -0.80901 65(v),56(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95287 -0.39716 120(v),124(v),123(v),119(v) 43. LP ( 1)Cl 5 1.98350 -0.89058 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93152 -0.34145 120(v),118(v),117(v),55(v) 112(r),57(v),109(r) 45. LP ( 3)Cl 5 1.92441 -0.34350 117(v),118(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98350 -0.89058 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93152 -0.34145 124(v),121(v),122(v),64(v) 116(r),66(v),113(r) 48. LP ( 3)Cl 6 1.92441 -0.34350 122(v),121(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62594 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92813 -0.31076 119(v),118(v),117(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91961 -0.31209 117(v),118(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62595 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92813 -0.31077 123(v),121(v),122(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91961 -0.31209 122(v),121(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38568 56. RY*( 2)Al 1 0.02303 0.39088 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28401 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36957 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02303 0.39088 66. RY*( 3)Al 2 0.02014 0.37416 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34097 69. RY*( 6)Al 2 0.00311 0.28400 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00187 0.36959 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00039 0.75260 74. RY*( 2)Cl 3 0.00035 0.76796 75. RY*( 3)Cl 3 0.00026 0.80488 76. RY*( 4)Cl 3 0.00026 1.03316 77. RY*( 5)Cl 3 0.00018 0.69486 78. RY*( 6)Cl 3 0.00014 0.67200 79. RY*( 7)Cl 3 0.00014 0.63291 80. RY*( 8)Cl 3 0.00005 0.52105 81. RY*( 9)Cl 3 0.00002 0.77066 82. RY*( 1)Cl 4 0.00039 0.75259 83. RY*( 2)Cl 4 0.00035 0.76797 84. RY*( 3)Cl 4 0.00026 0.80489 85. RY*( 4)Cl 4 0.00026 1.03316 86. RY*( 5)Cl 4 0.00018 0.69485 87. RY*( 6)Cl 4 0.00014 0.67202 88. RY*( 7)Cl 4 0.00014 0.63291 89. RY*( 8)Cl 4 0.00005 0.52104 90. RY*( 9)Cl 4 0.00002 0.77066 91. RY*( 1)Cl 5 0.00027 0.79679 92. RY*( 2)Cl 5 0.00015 0.89367 93. RY*( 3)Cl 5 0.00011 0.64763 94. RY*( 4)Cl 5 0.00012 0.57377 95. RY*( 5)Cl 5 0.00007 0.75575 96. RY*( 6)Cl 5 0.00004 0.71873 97. RY*( 7)Cl 5 0.00001 0.73719 98. RY*( 8)Cl 5 0.00001 0.84353 99. RY*( 9)Cl 5 0.00000 0.81854 100. RY*( 1)Cl 6 0.00027 0.79678 101. RY*( 2)Cl 6 0.00015 0.89373 102. RY*( 3)Cl 6 0.00011 0.64759 103. RY*( 4)Cl 6 0.00012 0.57376 104. RY*( 5)Cl 6 0.00007 0.75579 105. RY*( 6)Cl 6 0.00004 0.71860 106. RY*( 7)Cl 6 0.00001 0.73724 107. RY*( 8)Cl 6 0.00001 0.84354 108. RY*( 9)Cl 6 0.00000 0.81856 109. RY*( 1)Br 7 0.00007 3.68707 110. RY*( 2)Br 7 0.00005 0.80399 111. RY*( 3)Br 7 0.00004 0.55474 112. RY*( 4)Br 7 0.00001 15.73109 113. RY*( 1)Br 8 0.00007 3.68619 114. RY*( 2)Br 8 0.00005 0.80274 115. RY*( 3)Br 8 0.00004 0.55473 116. RY*( 4)Br 8 0.00001 15.73318 117. BD*( 1)Al 1 -Cl 3 0.13488 0.02585 121(g),118(g),122(v),56(g) 120(g),119(g),55(g),76(g) 118. BD*( 1)Al 1 -Cl 4 0.13486 0.02587 121(v),122(g),117(g),56(g) 120(g),119(g),55(g),85(g) 119. BD*( 1)Al 1 -Cl 5 0.07897 0.10884 120. BD*( 1)Al 1 -Br 7 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13486 0.02587 117(g),118(v),122(g),65(g) 124(g),123(g),64(g),76(g) 122. BD*( 1)Al 2 -Cl 4 0.13488 0.02584 118(g),121(g),117(v),65(g) 124(g),123(g),64(g),85(g) 123. BD*( 1)Al 2 -Cl 6 0.07897 0.10884 124. BD*( 1)Al 2 -Br 8 0.07480 0.11262 ------------------------------- Total Lewis 162.96695 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 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 --- -5.1490 0.0032 0.0032 0.0040 1.4146 2.0504 Low frequencies --- 18.1472 49.1065 73.0086 Diagonal vibrational polarizability: 97.9182403 72.4349808 41.2785831 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 -- 18.1472 49.1065 73.0085 Red. masses -- 43.7768 46.9368 52.2013 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4656 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.12 0.00 0.00 0.00 0.16 0.19 0.15 0.00 2 13 0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 3 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 4 17 -0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 5 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.45 0.17 0.00 6 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 0.00 7 35 -0.21 0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 8 35 -0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 0.13 0.00 4 5 6 A A A Frequencies -- 105.1046 109.2764 117.2028 Red. masses -- 39.5415 36.5443 34.7092 Frc consts -- 0.2574 0.2571 0.2809 IR Inten -- 0.0000 0.0000 8.6599 Atom AN X Y Z X Y Z X Y Z 1 13 -0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 2 13 0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 0.33 3 17 0.00 0.00 -0.04 0.33 0.56 0.00 0.00 0.00 0.45 4 17 0.00 0.00 0.04 -0.33 -0.56 0.00 0.00 0.00 0.45 5 17 0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 6 17 -0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 35 -0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 8 35 0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 119.8075 157.0528 159.5001 Red. masses -- 37.6718 31.2766 39.4046 Frc consts -- 0.3186 0.4545 0.5906 IR Inten -- 12.7429 0.0000 6.3786 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.19 0.00 0.00 0.00 0.52 -0.03 -0.18 0.00 2 13 -0.25 0.19 0.00 0.00 0.00 -0.52 -0.03 -0.18 0.00 3 17 -0.32 0.06 0.00 -0.32 0.21 0.00 0.28 0.49 0.00 4 17 -0.32 0.06 0.00 0.32 -0.21 0.00 0.28 0.49 0.00 5 17 0.42 0.28 0.00 0.00 0.00 -0.27 0.25 -0.16 0.00 6 17 0.42 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 0.00 7 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 8 35 0.04 -0.22 0.00 0.00 0.00 0.09 -0.22 -0.09 0.00 10 11 12 A A A Frequencies -- 191.7764 263.7533 280.2546 Red. masses -- 36.5459 31.0286 37.8857 Frc consts -- 0.7919 1.2718 1.7532 IR Inten -- 0.0000 0.0000 28.5401 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.30 0.00 0.00 0.00 0.50 -0.03 0.21 0.00 2 13 0.31 -0.30 0.00 0.00 0.00 -0.50 -0.03 0.21 0.00 3 17 0.00 0.00 0.27 0.46 -0.19 0.00 0.45 -0.25 0.00 4 17 0.00 0.00 -0.27 -0.46 0.19 0.00 0.45 -0.25 0.00 5 17 0.07 0.43 0.00 0.00 0.00 0.04 -0.07 0.38 0.00 6 17 -0.07 -0.43 0.00 0.00 0.00 -0.04 -0.07 0.38 0.00 7 35 -0.13 -0.18 0.00 0.00 0.00 0.01 -0.16 -0.13 0.00 8 35 0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 13 14 15 A A A Frequencies -- 307.8358 412.7480 421.3070 Red. masses -- 36.4783 29.3572 30.1817 Frc consts -- 2.0367 2.9467 3.1564 IR Inten -- 0.0000 149.0775 438.7189 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.11 0.00 0.00 0.00 0.59 0.64 -0.02 0.00 2 13 0.10 0.11 0.00 0.00 0.00 0.59 0.64 -0.02 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 0.06 0.00 5 17 0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 6 17 -0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 0.00 7 35 0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 8 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 16 17 18 A A A Frequencies -- 459.3133 574.1985 579.0246 Red. masses -- 29.6271 29.3879 29.3560 Frc consts -- 3.6826 5.7088 5.7988 IR Inten -- 0.0000 0.0000 316.1000 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.03 0.00 0.02 0.60 0.00 0.10 0.60 0.00 2 13 -0.66 -0.03 0.00 -0.02 -0.60 0.00 0.10 0.60 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.00 -0.02 0.00 5 17 -0.04 0.09 0.00 0.04 -0.36 0.00 0.03 -0.34 0.00 6 17 0.04 -0.09 0.00 -0.04 0.36 0.00 0.03 -0.34 0.00 7 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 8 35 0.11 0.08 0.00 0.04 0.04 0.00 -0.05 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.943587972.126839542.32347 X 0.99968 -0.02523 0.00000 Y 0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62384 0.22638 0.18913 Zero-point vibrational energy 26308.4 (Joules/Mol) 6.28785 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.11 70.65 105.04 151.22 157.22 (Kelvin) 168.63 172.38 225.96 229.48 275.92 379.48 403.22 442.91 593.85 606.17 660.85 826.14 833.09 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034127 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.090 Vibration 1 0.593 1.986 6.827 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.498282D+16 15.697475 36.144772 Total V=0 0.202534D+21 20.306498 46.757440 Vib (Bot) 0.361973D+01 0.558677 1.286400 Vib (Bot) 1 0.114155D+02 1.057494 2.434970 Vib (Bot) 2 0.421005D+01 0.624287 1.437474 Vib (Bot) 3 0.282374D+01 0.450824 1.038062 Vib (Bot) 4 0.195063D+01 0.290175 0.668153 Vib (Bot) 5 0.187454D+01 0.272895 0.628365 Vib (Bot) 6 0.174474D+01 0.241731 0.556606 Vib (Bot) 7 0.170579D+01 0.231926 0.534029 Vib (Bot) 8 0.128840D+01 0.110051 0.253403 Vib (Bot) 9 0.126769D+01 0.103013 0.237196 Vib (Bot) 10 0.104294D+01 0.018258 0.042040 Vib (Bot) 11 0.735047D+00 -0.133685 -0.307821 Vib (Bot) 12 0.685934D+00 -0.163718 -0.376975 Vib (Bot) 13 0.615035D+00 -0.211100 -0.486076 Vib (Bot) 14 0.427762D+00 -0.368798 -0.849189 Vib (Bot) 15 0.416356D+00 -0.380535 -0.876214 Vib (Bot) 16 0.370520D+00 -0.431189 -0.992849 Vib (Bot) 17 0.266923D+00 -0.573615 -1.320796 Vib (Bot) 18 0.263428D+00 -0.579339 -1.333977 Vib (V=0) 0.147130D+06 5.167700 11.899069 Vib (V=0) 1 0.119264D+02 1.076510 2.478756 Vib (V=0) 2 0.473964D+01 0.675745 1.555960 Vib (V=0) 3 0.336766D+01 0.527329 1.214219 Vib (V=0) 4 0.251369D+01 0.400312 0.921753 Vib (V=0) 5 0.244008D+01 0.387404 0.892031 Vib (V=0) 6 0.231497D+01 0.364546 0.839397 Vib (V=0) 7 0.227756D+01 0.357470 0.823105 Vib (V=0) 8 0.188202D+01 0.274624 0.632346 Vib (V=0) 9 0.186273D+01 0.270150 0.622044 Vib (V=0) 10 0.165660D+01 0.219217 0.504765 Vib (V=0) 11 0.138898D+01 0.142698 0.328573 Vib (V=0) 12 0.134883D+01 0.129956 0.299234 Vib (V=0) 13 0.129263D+01 0.111475 0.256682 Vib (V=0) 14 0.115801D+01 0.063713 0.146705 Vib (V=0) 15 0.115066D+01 0.060945 0.140332 Vib (V=0) 16 0.112232D+01 0.050118 0.115400 Vib (V=0) 17 0.106679D+01 0.028078 0.064652 Vib (V=0) 18 0.106515D+01 0.027411 0.063115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531044D+07 6.725131 15.485185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000003055 0.000012054 0.000003109 2 13 0.000005575 -0.000010154 -0.000006016 3 17 0.000002993 0.000000526 0.000002522 4 17 -0.000005226 -0.000002825 0.000000372 5 17 -0.000000657 0.000000799 -0.000000058 6 17 0.000000309 -0.000000716 0.000000014 7 35 -0.000000172 0.000002681 -0.000000012 8 35 0.000000233 -0.000002366 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012054 RMS 0.000004084 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 --- 0.00059 0.00477 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03864 0.05394 Eigenvalues --- 0.08355 0.11774 0.13760 0.19219 0.23292 Eigenvalues --- 0.26918 0.38052 0.38865 Angle between quadratic step and forces= 73.07 degrees. Linear search not attempted -- first point. TrRot= -0.000035 -0.000038 0.000000 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84215 0.00000 0.00000 -0.00002 -0.00005 2.84210 Y1 1.15134 0.00001 0.00000 0.00021 0.00017 1.15151 Z1 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 X2 -2.84203 0.00001 0.00000 0.00011 0.00008 -2.84195 Y2 -1.15111 -0.00001 0.00000 -0.00020 -0.00023 -1.15134 Z2 0.00007 -0.00001 0.00000 -0.00008 -0.00008 -0.00001 X3 -0.00010 0.00000 0.00000 0.00020 0.00017 0.00007 Y3 0.00044 0.00000 0.00000 -0.00033 -0.00036 0.00007 Z3 3.07515 0.00000 0.00000 0.00001 0.00001 3.07516 X4 -0.00002 -0.00001 0.00000 0.00013 0.00010 0.00008 Y4 0.00049 0.00000 0.00000 -0.00035 -0.00039 0.00010 Z4 -3.07517 0.00000 0.00000 0.00002 0.00002 -3.07516 X5 3.30314 0.00000 0.00000 -0.00022 -0.00024 3.30290 Y5 5.08107 0.00000 0.00000 0.00021 0.00017 5.08124 Z5 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 X6 -3.30204 0.00000 0.00000 -0.00067 -0.00071 -3.30275 Y6 -5.08095 0.00000 0.00000 -0.00008 -0.00011 -5.08107 Z6 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X7 6.22094 0.00000 0.00000 0.00021 0.00017 6.22112 Y7 -1.50576 0.00000 0.00000 0.00048 0.00044 -1.50533 Z7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X8 -6.22147 0.00000 0.00000 0.00053 0.00050 -6.22097 Y8 1.50517 0.00000 0.00000 0.00036 0.00033 1.50550 Z8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-3.542435D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-127|Freq|RB3LYP|Gen|Al2Br2Cl4|TTS16|10-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read| |Al2Br2Cl4 frequency and MOs||0,1|Al,1.504,0.609264,-0.000036|Al,-1.50 3936,-0.609141,0.000039|Cl,-0.000052,0.000231,1.627297|Cl,-0.000011,0. 000261,-1.627312|Cl,1.747949,2.688788,0.000025|Cl,-1.747363,-2.688725, -0.000014|Br,3.291982,-0.796815,0.000006|Br,-3.292259,0.7965,-0.000006 ||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD=4.783e-009| RMSF=4.084e-006|ZeroPoint=0.0100203|Thermal=0.0225664|Dipole=-0.000106 9,0.0001296,0.0000208|DipoleDeriv=2.2520384,0.0766406,0.0000064,0.1227 145,1.9120515,0.0000064,0.0000105,0.0000101,1.3036212,2.2520527,0.0766 104,0.0000039,0.1227776,1.9120328,0.0000021,0.0000067,0.0000058,1.3036 224,-1.069561,-0.2348913,0.0000205,-0.2714836,-0.3950855,-0.0000544,0. 0000294,-0.0000503,-0.7022946,-1.0695576,-0.2348884,-0.0000208,-0.2714 817,-0.3950877,0.0000593,-0.000022,0.0000564,-0.7023045,-0.4341387,-0. 0572784,-0.0000015,-0.1476202,-0.9960922,-0.0000115,-0.0000041,-0.0000 187,-0.3120267,-0.4341002,-0.0571275,-0.0000009,-0.147489,-0.9960997,- 0.0000079,-0.0000029,-0.0000151,-0.3120252,-0.7483032,0.2154796,-0.000 0042,0.2963132,-0.5209191,0.000003,-0.0000091,0.0000056,-0.2892978,-0. 7484305,0.2154551,-0.0000034,0.2962692,-0.5208002,0.0000029,-0.0000085 ,0.0000061,-0.2892949|Polar=124.308586,-7.2428939,112.024394,0.0002843 ,0.0000233,78.1698069|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15933450,-0.019 93296,0.23560369,0.00001428,0.00000768,0.07892407,-0.01909183,-0.00985 251,0.00000036,0.15934504,-0.00985558,0.00167921,0.00000003,-0.0199578 7,0.23559296,0.00000021,-0.00000004,0.03627065,0.00001876,0.00000885,0 .07891856,-0.02700196,-0.00701734,0.01330669,-0.02701019,-0.00702491,- 0.01331543,0.06229712,-0.00695432,-0.01206787,0.00530522,-0.00696315,- 0.01207273,-0.00531796,0.01904484,0.02455577,0.02265487,0.00923734,-0. 04476488,-0.02266404,-0.00924975,-0.04477624,0.00000806,0.00001364,0.1 0635878,-0.02701328,-0.00702184,-0.01331878,-0.02699530,-0.00701864,0. 01329911,0.00722478,0.00133069,0.00000074,0.06229329,-0.00695865,-0.01 206958,-0.00530976,-0.00695705,-0.01207107,0.00531165,0.00133069,0.004 40700,-0.00000009,0.01904289,0.02455559,-0.02266709,-0.00924200,-0.044 77705,0.02264729,0.00924323,-0.04476032,0.00000037,0.00000074,-0.02065 663,0.00002025,-0.00000283,0.10635522,-0.01217697,-0.01615235,-0.00000 066,0.00158928,0.00126573,0.00000008,-0.00130622,-0.00472813,0.0019121 4,-0.00130592,-0.00472832,-0.00191233,0.01317100,-0.01495002,-0.157302 06,-0.00000463,0.00386779,0.00002320,0.00000009,-0.00438906,-0.0040169 1,0.00161215,-0.00438878,-0.00401688,-0.00161220,0.01992224,0.17072951 ,-0.00000061,-0.00000427,-0.00905817,0.00000005,0.00000001,-0.00460367 ,0.00390618,0.00471322,0.00102206,-0.00390632,-0.00471367,0.00102195,0 .00000076,0.00000472,0.00794364,0.00158837,0.00126561,0.00000003,-0.01 216941,-0.01611583,-0.00000062,-0.00130374,-0.00472762,-0.00191221,-0. 00130392,-0.00472718,0.00191202,-0.00018071,-0.00061934,-0.00000001,0. 01316147,0.00386918,0.00002234,0.00000003,-0.01491353,-0.15731137,-0.0 0000418,-0.00438861,-0.00401876,-0.00161274,-0.00438873,-0.00401855,0. 00161277,-0.00061964,-0.00052056,0.,0.01988275,0.17074100,0.00000006,0 .,-0.00460342,-0.00000057,-0.00000370,-0.00905782,-0.00390548,-0.00471 415,0.00102169,0.00390528,0.00471363,0.00102169,-0.00000002,-0.0000000 2,0.00068571,0.00000078,0.00000421,0.00794373,-0.07865827,0.05697272,- 0.00000195,0.00301915,0.00173930,0.00000007,-0.00644961,0.00149950,0.0 0208887,-0.00644954,0.00149987,-0.00208894,0.00060553,0.00154054,-0.00 000003,-0.00039591,-0.00098341,-0.00000001,0.08911959,0.05548795,-0.05 433213,0.00000143,-0.00070632,-0.00153496,0.00000001,0.00122321,0.0016 0658,0.00018810,0.00122323,0.00160668,-0.00018820,0.00509345,-0.005623 50,0.,-0.00005327,0.00072771,0.,-0.06245865,0.05740355,-0.00000173,0.0 0000124,-0.00800413,0.,0.00000003,-0.00398681,0.00542838,-0.00057571,0 .00089744,-0.00542869,0.00057590,0.00089743,0.00000004,-0.00000010,0.0 0251220,0.,-0.00000001,0.00047624,0.00000201,-0.00000134,0.00667332,0. 00301944,0.00173868,0.00000004,-0.07868674,0.05696781,-0.00000218,-0.0 0645018,0.00149818,-0.00208843,-0.00645010,0.00149776,0.00208844,-0.00 039599,-0.00098336,-0.00000002,0.00060385,0.00154199,-0.00000003,-0.00 079094,0.00019040,0.,0.08915065,-0.00070559,-0.00153360,0.,0.05548266, -0.05430524,0.00000157,0.00122117,0.00160692,-0.00018864,0.00122119,0. 00160681,0.00018850,-0.00005299,0.00072719,0.00000001,0.00509488,-0.00 562180,0.00000001,0.00019015,0.00014607,0.,-0.06245146,0.05737366,0.00 000002,0.00000005,-0.00398709,-0.00000185,0.00000131,-0.00800434,-0.00 542876,0.00057501,0.00089779,0.00542842,-0.00057483,0.00089772,0.,-0.0 0000002,0.00047629,0.00000002,-0.00000007,0.00251218,-0.00000001,0.,0. 00053431,0.00000217,-0.00000145,0.00667313||0.00000306,-0.00001205,-0. 00000311,-0.00000557,0.00001015,0.00000602,-0.00000299,-0.00000053,-0. 00000252,0.00000523,0.00000282,-0.00000037,0.00000066,-0.00000080,0.00 000006,-0.00000031,0.00000072,-0.00000001,0.00000017,-0.00000268,0.000 00001,-0.00000023,0.00000237,-0.00000007|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:19:46 2018.