Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047204/Gau-28368.inp" -scrdir="/home/scan-user-1/run/10047204/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28369. 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: ES64L-G09RevD.01 24-Apr-2013 10-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1674582.cx1/rwf ------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.50416 0.60957 0.00003 Al 1.50416 -0.60957 -0.00003 Cl -0.00005 -0.00021 1.62719 Cl 0.00005 0.0002 -1.62719 Cl -1.74745 2.68899 0.00029 Br -3.29197 -0.79675 -0.0002 Cl 1.74745 -2.68899 -0.00029 Br 3.29197 0.79675 0.0002 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 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245959 0.000000 3 Cl 2.298218 2.298214 0.000000 4 Cl 2.298215 2.298217 3.254372 0.000000 5 Cl 2.093604 4.631785 3.596107 3.596107 0.000000 6 Br 2.274645 4.799777 3.757605 3.757607 3.812601 7 Cl 4.631785 2.093605 3.596105 3.596105 6.413811 8 Br 4.799778 2.274646 3.757609 3.757607 5.382965 6 7 8 6 Br 0.000000 7 Cl 5.382964 0.000000 8 Br 6.774031 3.812602 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 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237594 0.2264020 0.1891331 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 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 7 17 No pseudopotential on this center. 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 823.9595975174 Hartrees. Warning! Br atom 6 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= 5.62D-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=31230093. 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) = -2352.41629855 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= 4.11D-03 1.19D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.30D-06 5.22D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.40D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 9.98D-12 6.61D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.10D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 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 -- -101.59180-101.59177-101.53723-101.53722 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28460 -7.28119 Alpha occ. eigenvalues -- -7.28115 -7.23062 -7.23062 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80528 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91062 -0.88772 -0.83731 -0.83557 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50841 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41230 -0.40893 -0.40137 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06386 -0.04767 -0.03208 0.01404 0.01975 Alpha virt. eigenvalues -- 0.02803 0.03041 0.05059 0.08429 0.11547 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15185 0.16961 0.18326 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44136 0.47422 0.47871 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53264 0.53314 0.53587 Alpha virt. eigenvalues -- 0.54349 0.55208 0.55375 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63478 0.63955 0.64566 0.64672 Alpha virt. eigenvalues -- 0.67054 0.68881 0.74321 0.79839 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84681 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86736 0.89814 0.95097 0.95470 Alpha virt. eigenvalues -- 0.96900 0.97997 1.05160 1.06558 1.09199 Alpha virt. eigenvalues -- 1.14462 1.25533 1.25854 19.29798 19.40997 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59180-101.59177-101.53723-101.53722 -56.16346 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70559 2 2S 0.00005 0.00000 0.00000 -0.00003 0.00778 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 0.00000 -0.00007 -0.00010 -0.00317 7 3PX -0.00055 0.00000 0.00007 0.00004 -0.00055 8 3PY 0.00016 0.00000 -0.00022 0.00024 -0.00004 9 3PZ 0.00000 0.00031 0.00000 0.00000 0.00000 10 4S -0.00159 0.00000 -0.00139 0.00227 -0.00023 11 4PX -0.00085 0.00000 -0.00032 0.00064 -0.00046 12 4PY 0.00012 0.00000 -0.00121 0.00053 -0.00014 13 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000 14 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 15 5D+1 0.00000 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 0.00001 18 5D-2 0.00010 0.00000 0.00001 -0.00003 0.00015 19 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70467 20 2S 0.00005 0.00000 0.00000 0.00003 0.00777 21 2PX -0.00003 0.00000 0.00000 -0.00001 -0.00007 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 0.00000 -0.00008 0.00010 -0.00317 25 3PX 0.00055 0.00000 -0.00007 0.00003 0.00055 26 3PY -0.00016 0.00000 0.00021 0.00025 0.00004 27 3PZ 0.00000 0.00031 0.00000 0.00000 0.00000 28 4S -0.00159 0.00000 -0.00132 -0.00231 -0.00023 29 4PX 0.00085 0.00000 0.00030 0.00065 0.00046 30 4PY -0.00012 0.00000 0.00119 0.00057 0.00014 31 4PZ 0.00000 0.00061 0.00000 0.00000 0.00000 32 5D 0 -0.00002 0.00000 0.00001 0.00000 0.00011 33 5D+1 0.00000 -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 0.00001 36 5D-2 0.00010 0.00000 0.00001 0.00003 0.00015 37 3 Cl 1S 0.70497 -0.70424 -0.00013 0.00000 -0.00002 38 2S 0.00896 -0.00898 -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 0.00005 0.00001 0.00000 0.00000 42 3S -0.00403 0.00363 -0.00020 0.00000 -0.00089 43 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 45 3PZ 0.00020 -0.00016 -0.00004 0.00000 0.00008 46 4S 0.00430 -0.00296 0.00070 0.00001 0.00228 47 4PX 0.00000 0.00000 -0.00001 0.00036 0.00000 48 4PY 0.00000 0.00000 0.00001 -0.00048 0.00000 49 4PZ -0.00108 0.00054 -0.00006 0.00000 -0.00118 50 5D 0 0.00005 -0.00003 0.00000 0.00000 0.00011 51 5D+1 0.00000 0.00000 0.00000 -0.00002 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00004 0.00000 53 5D+2 0.00002 -0.00004 -0.00002 0.00000 0.00009 54 5D-2 -0.00003 0.00004 -0.00004 0.00000 -0.00011 55 4 Cl 1S 0.70423 0.70499 -0.00013 0.00000 -0.00002 56 2S 0.00895 0.00899 -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 -0.00402 -0.00363 -0.00020 0.00000 -0.00089 61 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 62 3PY 0.00000 0.00000 0.00000 0.00009 0.00000 63 3PZ -0.00020 -0.00016 0.00004 0.00000 -0.00008 64 4S 0.00430 0.00296 0.00070 0.00001 0.00228 65 4PX 0.00000 0.00000 -0.00001 0.00036 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0.00000 0.00000 0.00000 121 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4PZ -0.00132 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00120 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31594 1.17567 119 3PX 0.00000 0.00000 0.00000 0.51265 120 3PY 0.00000 0.00000 0.00000 0.00000 0.54522 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27843 0.00000 123 4PY 0.00002 0.00000 0.00000 0.00000 0.31263 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57945 122 4PX 0.00000 0.33296 123 4PY 0.00000 0.00000 0.39466 124 4PZ 0.36697 0.00000 0.00000 0.50415 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83721 7 3PX 0.44317 8 3PY 0.50339 9 3PZ 0.33152 10 4S -0.06848 11 4PX 0.07097 12 4PY 0.02794 13 4PZ 0.06870 14 5D 0 0.04075 15 5D+1 0.07160 16 5D-1 0.05286 17 5D+2 0.08306 18 5D-2 0.08669 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83721 25 3PX 0.44317 26 3PY 0.50339 27 3PZ 0.33152 28 4S -0.06848 29 4PX 0.07097 30 4PY 0.02794 31 4PZ 0.06870 32 5D 0 0.04075 33 5D+1 0.07160 34 5D-1 0.05286 35 5D+2 0.08306 36 5D-2 0.08669 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99029 40 2PY 1.99166 41 2PZ 1.99077 42 3S 1.41452 43 3PX 1.18676 44 3PY 1.28862 45 3PZ 1.20448 46 4S 0.52861 47 4PX 0.47484 48 4PY 0.59800 49 4PZ 0.48006 50 5D 0 0.00321 51 5D+1 0.00640 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 1.41452 61 3PX 1.18676 62 3PY 1.28862 63 3PZ 1.20448 64 4S 0.52861 65 4PX 0.47484 66 4PY 0.59800 67 4PZ 0.48006 68 5D 0 0.00321 69 5D+1 0.00640 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 1.40946 79 3PX 1.26792 80 3PY 1.11649 81 3PZ 1.25880 82 4S 0.52488 83 4PX 0.61304 84 4PY 0.37694 85 4PZ 0.63510 86 5D 0 0.00176 87 5D+1 0.00008 88 5D-1 0.00207 89 5D+2 0.00514 90 5D-2 0.00236 91 6 Br 1S 0.48107 92 2S 1.47918 93 3PX 0.88001 94 3PY 0.92121 95 3PZ 0.96788 96 4PX 0.71457 97 4PY 0.78827 98 4PZ 0.91757 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99156 102 2PY 1.98994 103 2PZ 1.99163 104 3S 1.40946 105 3PX 1.26792 106 3PY 1.11649 107 3PZ 1.25880 108 4S 0.52488 109 4PX 0.61304 110 4PY 0.37694 111 4PZ 0.63510 112 5D 0 0.00176 113 5D+1 0.00008 114 5D-1 0.00207 115 5D+2 0.00514 116 5D-2 0.00236 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.88001 120 3PY 0.92121 121 3PZ 0.96788 122 4PX 0.71457 123 4PY 0.78827 124 4PZ 0.91757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290856 -0.043940 0.199152 0.199153 0.419891 0.448342 2 Al -0.043940 11.290856 0.199154 0.199152 -0.004642 -0.001663 3 Cl 0.199152 0.199154 16.884019 -0.050066 -0.018514 -0.018009 4 Cl 0.199153 0.199152 -0.050066 16.884019 -0.018514 -0.018009 5 Cl 0.419891 -0.004642 -0.018514 -0.018514 16.822960 -0.017312 6 Br 0.448342 -0.001663 -0.018009 -0.018009 -0.017312 6.756422 7 Cl -0.004642 0.419891 -0.018514 -0.018514 -0.000003 0.000001 8 Br -0.001663 0.448342 -0.018009 -0.018009 0.000001 -0.000003 7 8 1 Al -0.004642 -0.001663 2 Al 0.419891 0.448342 3 Cl -0.018514 -0.018009 4 Cl -0.018514 -0.018009 5 Cl -0.000003 0.000001 6 Br 0.000001 -0.000003 7 Cl 16.822962 -0.017312 8 Br -0.017312 6.756423 Mulliken charges: 1 1 Al 0.492850 2 Al 0.492850 3 Cl -0.159212 4 Cl -0.159212 5 Cl -0.183868 6 Br -0.149769 7 Cl -0.183869 8 Br -0.149769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492850 2 Al 0.492850 3 Cl -0.159212 4 Cl -0.159212 5 Cl -0.183868 6 Br -0.149769 7 Cl -0.183869 8 Br -0.149769 APT charges: 1 1 Al 1.822619 2 Al 1.822619 3 Cl -0.722400 4 Cl -0.722400 5 Cl -0.580706 6 Br -0.519514 7 Cl -0.580706 8 Br -0.519514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822619 2 Al 1.822619 3 Cl -0.722400 4 Cl -0.722400 5 Cl -0.580706 6 Br -0.519514 7 Cl -0.580706 8 Br -0.519514 Electronic spatial extent (au): = 2636.8951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9546 YY= -114.5673 ZZ= -102.9094 XY= 0.3376 XZ= -0.0004 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4775 YY= -3.0902 ZZ= 8.5677 XY= 0.3376 XZ= -0.0004 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.7407 YYYY= -1434.2161 ZZZZ= -521.3683 XXXY= 194.1327 XXXZ= -0.0157 YYYX= 216.1893 YYYZ= -0.0507 ZZZX= -0.0148 ZZZY= -0.0523 XXYY= -743.5185 XXZZ= -568.9373 YYZZ= -325.7772 XXYZ= -0.0194 YYXZ= 0.0011 ZZXY= 54.2040 N-N= 8.239595975174D+02 E-N=-7.231348469327D+03 KE= 2.329924640107D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591795 137.057719 2 O -101.591774 137.060766 3 O -101.537232 137.060069 4 O -101.537225 137.061015 5 O -56.163459 79.221812 6 O -56.163441 79.224135 7 O -9.527522 21.697825 8 O -9.527465 21.705350 9 O -9.471002 21.704209 10 O -9.470982 21.706693 11 O -7.285496 20.529863 12 O -7.285480 20.532904 13 O -7.284612 20.537380 14 O -7.284605 20.540020 15 O -7.281185 20.542523 16 O -7.281154 20.547699 17 O -7.230619 20.535276 18 O -7.230617 20.535491 19 O -7.225956 20.546424 20 O -7.225954 20.546828 21 O -7.225743 20.544103 22 O -7.225735 20.545557 23 O -4.251299 10.834690 24 O -4.251283 10.838069 25 O -2.805286 9.814146 26 O -2.805285 9.814074 27 O -2.804498 9.805535 28 O -2.804466 9.805812 29 O -2.802787 9.804076 30 O -2.802777 9.805569 31 O -0.910624 2.878575 32 O -0.887717 3.150201 33 O -0.837310 3.022806 34 O -0.835568 3.070375 35 O -0.780308 0.524441 36 O -0.779298 0.532346 37 O -0.511217 1.854093 38 O -0.508413 2.053926 39 O -0.463899 2.082120 40 O -0.433491 1.941540 41 O -0.429989 1.976463 42 O -0.412297 2.468804 43 O -0.408932 2.056374 44 O -0.401375 2.255034 45 O -0.388604 1.284186 46 O -0.371787 1.568360 47 O -0.356659 2.125498 48 O -0.352734 1.983531 49 O -0.349332 2.056391 50 O -0.348258 2.295657 51 O -0.325839 0.731440 52 O -0.320528 0.794616 53 O -0.320367 0.849824 54 O -0.318451 0.900090 55 V -0.063855 1.934497 56 V -0.047667 2.318662 57 V -0.032078 1.323858 58 V 0.014039 1.011447 59 V 0.019753 1.488833 60 V 0.028035 1.484077 61 V 0.030410 1.265082 62 V 0.050587 1.090391 63 V 0.084289 1.049292 64 V 0.115470 1.120845 65 V 0.132405 1.262376 66 V 0.146176 1.226919 67 V 0.151855 1.473384 68 V 0.169607 1.452463 69 V 0.183261 1.455596 70 V 0.196146 0.994950 71 V 0.279053 1.480445 72 V 0.329403 1.758119 73 V 0.330191 2.238343 74 V 0.332451 1.668191 75 V 0.336766 1.487625 76 V 0.351971 1.518239 77 V 0.372584 1.271992 78 V 0.374263 1.341273 79 V 0.378334 2.008688 80 V 0.412368 2.011770 81 V 0.433705 1.718841 82 V 0.441362 1.611843 83 V 0.474219 2.241030 84 V 0.478707 2.155577 85 V 0.493684 2.501259 86 V 0.525249 1.691203 87 V 0.532636 2.207206 88 V 0.533143 2.741747 89 V 0.535866 1.855328 90 V 0.543485 2.415701 91 V 0.552082 2.534159 92 V 0.553752 2.902439 93 V 0.588509 1.639292 94 V 0.617896 2.013809 95 V 0.619375 2.105874 96 V 0.634778 3.016717 97 V 0.639554 2.282405 98 V 0.645656 2.180421 99 V 0.646718 1.889645 100 V 0.670535 3.287550 101 V 0.688812 2.780980 102 V 0.743213 2.606042 103 V 0.798389 2.667662 104 V 0.805430 2.650515 105 V 0.818561 2.694825 106 V 0.844601 2.685841 107 V 0.846809 2.638111 108 V 0.848045 2.656971 109 V 0.854981 2.642732 110 V 0.856521 2.640625 111 V 0.867357 2.667504 112 V 0.898144 2.660188 113 V 0.950974 2.669307 114 V 0.954700 2.688939 115 V 0.968998 2.734245 116 V 0.979971 2.694583 117 V 1.051597 3.076365 118 V 1.065583 3.291938 119 V 1.091985 2.864106 120 V 1.144620 2.931050 121 V 1.255332 3.174647 122 V 1.258543 3.168283 123 V 19.297982 4.376326 124 V 19.409967 4.380312 Total kinetic energy from orbitals= 2.329924640107D+03 Exact polarizability: 124.296 7.247 112.038 0.002 0.004 78.165 Approx polarizability: 156.607 19.629 158.299 0.004 0.007 111.050 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60928 2 Al 1 S Cor( 2S) 1.99944 -4.77029 3 Al 1 S Val( 3S) 0.63382 -0.22833 4 Al 1 S Ryd( 4S) 0.00112 0.18504 5 Al 1 px Cor( 2p) 1.99993 -2.80152 6 Al 1 px Val( 3p) 0.33535 -0.02357 7 Al 1 px Ryd( 4p) 0.00696 0.20400 8 Al 1 py Cor( 2p) 1.99995 -2.79918 9 Al 1 py Val( 3p) 0.34199 -0.02031 10 Al 1 py Ryd( 4p) 0.00828 0.20710 11 Al 1 pz Cor( 2p) 1.99992 -2.80334 12 Al 1 pz Val( 3p) 0.29870 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48055 15 Al 1 dxz Ryd( 3d) 0.01047 0.48619 16 Al 1 dyz Ryd( 3d) 0.00894 0.42108 17 Al 1 dx2y2 Ryd( 3d) 0.01399 0.49912 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60928 20 Al 2 S Cor( 2S) 1.99944 -4.77029 21 Al 2 S Val( 3S) 0.63382 -0.22833 22 Al 2 S Ryd( 4S) 0.00112 0.18504 23 Al 2 px Cor( 2p) 1.99993 -2.80152 24 Al 2 px Val( 3p) 0.33535 -0.02357 25 Al 2 px Ryd( 4p) 0.00696 0.20400 26 Al 2 py Cor( 2p) 1.99995 -2.79918 27 Al 2 py Val( 3p) 0.34199 -0.02031 28 Al 2 py Ryd( 4p) 0.00828 0.20710 29 Al 2 pz Cor( 2p) 1.99992 -2.80334 30 Al 2 pz Val( 3p) 0.29870 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48055 33 Al 2 dxz Ryd( 3d) 0.01047 0.48619 34 Al 2 dyz Ryd( 3d) 0.00894 0.42108 35 Al 2 dx2y2 Ryd( 3d) 0.01399 0.49912 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.72225 38 Cl 3 S Cor( 2S) 1.99979 -10.05687 39 Cl 3 S Val( 3S) 1.86632 -1.13325 40 Cl 3 S Ryd( 4S) 0.00066 0.70255 41 Cl 3 px Cor( 2p) 1.99994 -7.28000 42 Cl 3 px Val( 3p) 1.78950 -0.41273 43 Cl 3 px Ryd( 4p) 0.00015 0.62429 44 Cl 3 py Cor( 2p) 1.99998 -7.27714 45 Cl 3 py Val( 3p) 1.92633 -0.39958 46 Cl 3 py Ryd( 4p) 0.00013 0.52815 47 Cl 3 pz Cor( 2p) 1.99997 -7.27985 48 Cl 3 pz Val( 3p) 1.84085 -0.42388 49 Cl 3 pz Ryd( 4p) 0.00024 0.52246 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83431 51 Cl 3 dxz Ryd( 3d) 0.00315 0.93977 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83029 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83591 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72225 56 Cl 4 S Cor( 2S) 1.99979 -10.05687 57 Cl 4 S Val( 3S) 1.86632 -1.13325 58 Cl 4 S Ryd( 4S) 0.00066 0.70255 59 Cl 4 px Cor( 2p) 1.99994 -7.28000 60 Cl 4 px Val( 3p) 1.78950 -0.41273 61 Cl 4 px Ryd( 4p) 0.00015 0.62429 62 Cl 4 py Cor( 2p) 1.99998 -7.27714 63 Cl 4 py Val( 3p) 1.92633 -0.39958 64 Cl 4 py Ryd( 4p) 0.00013 0.52815 65 Cl 4 pz Cor( 2p) 1.99997 -7.27985 66 Cl 4 pz Val( 3p) 1.84085 -0.42388 67 Cl 4 pz Ryd( 4p) 0.00024 0.52246 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83431 69 Cl 4 dxz Ryd( 3d) 0.00315 0.93977 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83029 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83591 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 -9.78039 75 Cl 5 S Val( 3S) 1.88585 -1.09766 76 Cl 5 S Ryd( 4S) 0.00018 0.68560 77 Cl 5 px Cor( 2p) 1.99998 -7.22191 78 Cl 5 px Val( 3p) 1.92719 -0.34164 79 Cl 5 px Ryd( 4p) 0.00030 0.56027 80 Cl 5 py Cor( 2p) 1.99994 -7.22623 81 Cl 5 py Val( 3p) 1.74402 -0.37622 82 Cl 5 py Ryd( 4p) 0.00127 0.48543 83 Cl 5 pz Cor( 2p) 1.99999 -7.22208 84 Cl 5 pz Val( 3p) 1.92293 -0.34333 85 Cl 5 pz Ryd( 4p) 0.00035 0.50876 86 Cl 5 dxy Ryd( 3d) 0.00141 0.89582 87 Cl 5 dxz Ryd( 3d) 0.00003 0.85190 88 Cl 5 dyz Ryd( 3d) 0.00127 0.88601 89 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00812 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90601 91 Br 6 S Val( 4S) 1.89091 -0.71012 92 Br 6 S Ryd( 5S) 0.00002 19.04898 93 Br 6 px Val( 4p) 1.75797 -0.32306 94 Br 6 px Ryd( 5p) 0.00065 0.60298 95 Br 6 py Val( 4p) 1.82760 -0.31836 96 Br 6 py Ryd( 5p) 0.00057 0.57334 97 Br 6 pz Val( 4p) 1.91943 -0.31195 98 Br 6 pz Ryd( 5p) 0.00023 0.55459 99 Cl 7 S Cor( 1S) 2.00000 -100.87470 100 Cl 7 S Cor( 2S) 1.99977 -9.78039 101 Cl 7 S Val( 3S) 1.88585 -1.09766 102 Cl 7 S Ryd( 4S) 0.00018 0.68560 103 Cl 7 px Cor( 2p) 1.99998 -7.22191 104 Cl 7 px Val( 3p) 1.92719 -0.34164 105 Cl 7 px Ryd( 4p) 0.00030 0.56027 106 Cl 7 py Cor( 2p) 1.99994 -7.22623 107 Cl 7 py Val( 3p) 1.74402 -0.37622 108 Cl 7 py Ryd( 4p) 0.00127 0.48543 109 Cl 7 pz Cor( 2p) 1.99999 -7.22208 110 Cl 7 pz Val( 3p) 1.92293 -0.34333 111 Cl 7 pz Ryd( 4p) 0.00035 0.50876 112 Cl 7 dxy Ryd( 3d) 0.00141 0.89582 113 Cl 7 dxz Ryd( 3d) 0.00003 0.85190 114 Cl 7 dyz Ryd( 3d) 0.00127 0.88601 115 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00812 116 Cl 7 dz2 Ryd( 3d) 0.00084 0.90601 117 Br 8 S Val( 4S) 1.89091 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04898 119 Br 8 px Val( 4p) 1.75797 -0.32306 120 Br 8 px Ryd( 5p) 0.00065 0.60298 121 Br 8 py Val( 4p) 1.82760 -0.31836 122 Br 8 py Ryd( 5p) 0.00057 0.57334 123 Br 8 pz Val( 4p) 1.91943 -0.31195 124 Br 8 pz Ryd( 5p) 0.00023 0.55459 [ 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 1.31640 9.99924 1.60986 0.07450 11.68360 Al 2 1.31640 9.99924 1.60986 0.07450 11.68360 Cl 3 -0.43122 9.99969 7.42300 0.00853 17.43122 Cl 4 -0.43122 9.99969 7.42300 0.00853 17.43122 Cl 5 -0.48781 9.99968 7.47998 0.00814 17.48781 Br 6 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 7 -0.48781 9.99968 7.47998 0.00814 17.48781 Br 8 -0.39737 28.00000 7.39590 0.00147 35.39737 ======================================================================= * Total * 0.00000 115.99721 47.81749 0.18531 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81749 ( 99.6198% of 48) Natural Minimal Basis 163.81469 ( 99.8870% of 164) Natural Rydberg Basis 0.18531 ( 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) Br 6 [core]4S( 1.89)4p( 5.50) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.96698 1.03302 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 46.96979 ( 97.854% of 48) ================== ============================ Total Lewis 162.96698 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84701 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03302 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) 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 0.2068 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0591 -0.0617 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5214 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 4 ( 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 4 s( 22.77%)p 3.39( 77.09%)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 0.5214 -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( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.1357 0.0057 0.0000 -0.8081 -0.0506 0.0000 -0.0001 0.0000 0.0234 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 5 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 -0.1025 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0001 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 4. (1.96928) BD ( 1)Al 1 -Br 6 ( 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 -0.6689 -0.0474 0.0000 -0.4766 -0.0365 0.0000 -0.0001 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 0.5407 0.0170 0.0001 0.0000 5. (1.96824) BD ( 1)Al 2 -Cl 3 ( 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 0.4960 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( 22.77%)p 3.39( 77.09%)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 0.5214 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 6. (1.96824) 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 -0.4960 -0.0153 -0.0001 0.2068 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0591 0.0617 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5214 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 7. (1.97671) BD ( 1)Al 2 -Cl 7 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8081 -0.0506 0.0000 -0.0001 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 7 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 -0.1025 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0001 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 0.0001 -0.0001 -0.6689 -0.0474 0.0000 -0.4766 -0.0365 0.0000 -0.0001 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 0.7004 0.0182 0.5407 0.0170 0.0001 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 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 35. (1.99977) CR ( 2)Cl 7 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 7 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 7 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 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98243) LP ( 1)Cl 3 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.6745 -0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95289) 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 0.3681 0.0020 -0.0001 0.9295 0.0054 0.0000 0.0001 0.0000 0.0000 -0.0084 -0.0215 0.0000 0.0000 41. (1.98243) LP ( 1)Cl 4 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.6745 0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95289) 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 0.3681 0.0020 -0.0001 0.9295 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( 29.01%)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 0.0001 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 44. (1.93149) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0085 -0.0007 0.0000 -0.9928 -0.0109 0.0000 -0.1164 -0.0012 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0066 0.0004 45. (1.92439) 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 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 -0.0248 0.0000 0.0000 46. (1.97997) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3540 -0.0014 -0.3029 -0.0012 0.0000 0.0000 47. (1.92814) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 -0.6195 0.0055 0.7847 -0.0068 0.0001 0.0000 48. (1.91961) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0099 49. (1.98350) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.01%)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 -0.0001 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 50. (1.93149) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0085 -0.0007 0.0000 0.9928 0.0109 0.0000 0.1164 0.0012 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 -0.0066 0.0004 51. (1.92439) LP ( 3)Cl 7 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 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 0.0248 0.0000 0.0000 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.3540 0.0014 0.3029 0.0012 0.0000 0.0000 53. (1.92814) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.6195 -0.0055 -0.7847 0.0068 -0.0001 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0219 0.0000 -0.1870 0.3876 0.0000 0.0679 -0.1181 0.0000 0.0000 0.0000 -0.6212 -0.0001 -0.0001 0.5701 0.2898 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 -0.0001 0.8176 -0.3646 -0.0001 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.31%) 0.0000 0.0000 -0.0014 0.0161 0.0000 -0.0590 0.2091 0.0000 -0.1649 0.5406 0.0000 0.0000 0.0001 -0.5296 -0.0001 0.0001 -0.5931 -0.0283 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.40( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.1095 -0.0001 0.3611 0.9261 0.0001 0.0002 59. (0.00520) RY*( 5)Al 1 s( 1.91%)p33.91( 64.84%)d17.39( 33.25%) 0.0000 0.0000 0.0071 0.1381 0.0000 0.0193 0.5860 0.0000 0.0347 0.5508 0.0000 0.0000 0.0001 0.5199 0.0001 0.0000 0.2322 0.0914 60. (0.00310) RY*( 6)Al 1 s( 4.60%)p10.42( 47.91%)d10.33( 47.49%) 0.0000 0.0000 0.0173 0.2138 0.0000 -0.0078 0.4369 0.0000 -0.0148 -0.5366 0.0000 0.0000 -0.0001 0.1551 0.0000 0.0000 -0.4851 0.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9133 0.0001 -0.4036 0.0494 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.85%)d 8.19( 66.98%) 0.0000 0.0000 -0.0222 0.2851 0.0000 0.0506 0.4029 0.0000 -0.0240 -0.2881 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0002 0.0008 -0.8143 63. (0.00068) RY*( 9)Al 1 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 0.1250 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0704 0.1217 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0219 0.0000 0.1870 -0.3876 0.0000 -0.0679 0.1181 0.0000 0.0000 0.0000 -0.6212 -0.0001 -0.0001 0.5701 0.2898 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 -0.0001 0.8176 -0.3646 -0.0001 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.31%) 0.0000 0.0000 -0.0014 0.0161 0.0000 0.0590 -0.2091 0.0000 0.1649 -0.5406 0.0000 0.0000 -0.0001 -0.5296 -0.0001 0.0001 -0.5931 -0.0283 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.40( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.1095 -0.0001 0.3611 0.9261 0.0001 0.0002 68. (0.00520) RY*( 5)Al 2 s( 1.91%)p33.91( 64.84%)d17.39( 33.25%) 0.0000 0.0000 0.0071 0.1381 0.0000 -0.0193 -0.5860 0.0000 -0.0347 -0.5508 0.0000 0.0000 -0.0001 0.5199 0.0001 0.0000 0.2322 0.0914 69. (0.00310) RY*( 6)Al 2 s( 4.60%)p10.42( 47.91%)d10.33( 47.49%) 0.0000 0.0000 0.0173 0.2138 0.0000 0.0078 -0.4369 0.0000 0.0148 0.5366 0.0000 0.0000 0.0001 0.1551 0.0000 0.0000 -0.4851 0.4643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0240 0.9133 -0.0001 0.4036 -0.0494 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.04( 24.85%)d 8.19( 66.98%) 0.0000 0.0000 -0.0222 0.2851 0.0000 -0.0506 -0.4029 0.0000 0.0240 0.2881 0.0000 0.0000 0.0000 -0.0819 0.0000 0.0002 0.0008 -0.8143 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 -0.1250 0.0000 0.0000 0.0000 -0.0630 0.0000 0.0000 0.0704 0.1217 73. (0.00039) RY*( 1)Cl 3 s( 0.36%)p25.39( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2995 -0.2241 0.0000 0.0001 0.4020 -0.8333 74. (0.00035) RY*( 2)Cl 3 s( 67.53%)p 0.22( 14.68%)d 0.26( 17.79%) 0.0000 0.0000 0.0005 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0105 -0.3830 -0.2269 0.0000 0.0000 -0.3436 0.0914 75. (0.00026) RY*( 3)Cl 3 s( 10.72%)p 0.32( 3.44%)d 8.01( 85.84%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1854 0.7217 0.0000 -0.0001 0.5571 0.1645 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.57%)d 9.44( 90.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0392 -0.2788 0.0000 -0.0148 0.1276 0.0000 0.0000 0.0000 0.0000 0.8989 -0.3101 0.0000 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.47%)d 1.11( 52.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0132 0.6241 0.0000 0.0124 -0.2913 0.0000 0.0000 0.0000 -0.0001 0.4346 0.5801 0.0001 0.0001 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.54%)d 1.30( 56.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5616 0.0000 -0.0184 -0.3458 0.0000 0.0000 0.0000 0.0000 -0.0361 -0.7505 0.0000 -0.0001 79. (0.00014) RY*( 7)Cl 3 s( 12.78%)p 2.90( 37.10%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 -0.4473 -0.0001 0.0000 0.5194 0.1771 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 81. (0.00002) RY*( 9)Cl 3 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 82. (0.00039) RY*( 1)Cl 4 s( 0.36%)p25.39( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2995 -0.2241 0.0000 0.0001 0.4020 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.53%)p 0.22( 14.68%)d 0.26( 17.79%) 0.0000 0.0000 0.0005 0.8218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3830 -0.2269 0.0000 0.0000 -0.3436 0.0914 84. (0.00026) RY*( 3)Cl 4 s( 10.72%)p 0.32( 3.44%)d 8.01( 85.84%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1854 0.7217 0.0000 0.0000 0.5571 0.1645 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.57%)d 9.44( 90.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0392 0.2788 0.0000 0.0148 -0.1276 0.0000 0.0000 0.0000 0.0000 0.8989 -0.3101 0.0000 0.0000 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.47%)d 1.11( 52.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6241 0.0000 -0.0124 0.2913 0.0000 0.0000 0.0000 -0.0001 0.4346 0.5801 0.0001 0.0001 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.54%)d 1.30( 56.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5616 0.0000 -0.0184 -0.3458 0.0000 0.0000 0.0000 0.0000 0.0361 0.7505 0.0000 0.0001 88. (0.00014) RY*( 7)Cl 4 s( 12.78%)p 2.90( 37.10%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 -0.4473 0.0000 0.0000 0.5194 0.1771 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 90. (0.00002) RY*( 9)Cl 4 s( 8.61%)p 4.17( 35.88%)d 6.45( 55.51%) 91. (0.00027) RY*( 1)Cl 5 s( 60.61%)p 0.15( 9.06%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7785 0.0000 -0.0149 0.2040 0.0000 -0.0079 -0.2206 0.0000 0.0000 0.0000 -0.5346 -0.0001 0.0000 0.0733 0.1099 92. (0.00015) RY*( 2)Cl 5 s( 7.97%)p 2.79( 22.26%)d 8.75( 69.77%) 0.0000 0.0000 -0.0082 0.2822 0.0000 0.0050 0.4674 0.0000 0.0292 0.0565 0.0000 0.0000 0.0000 0.4036 0.0001 0.0002 -0.6343 -0.3641 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6784 -0.0001 -0.0720 0.7311 0.0001 0.0001 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.77( 59.29%)d33.87( 39.55%) 0.0000 0.0000 0.0100 0.1076 0.0000 0.0171 0.0051 0.0000 -0.0357 -0.7689 0.0000 0.0000 0.0000 0.5505 0.0001 0.0000 0.2006 0.2285 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 96. (0.00004) RY*( 6)Cl 5 s( 7.17%)p10.03( 71.90%)d 2.92( 20.94%) 97. (0.00001) RY*( 7)Cl 5 s( 21.09%)p 1.33( 28.05%)d 2.41( 50.86%) 98. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 99. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.70%)d43.88( 88.29%) 100. (0.00007) RY*( 1)Br 6 s( 13.24%)p 6.55( 86.76%) 101. (0.00005) RY*( 2)Br 6 s( 2.71%)p35.85( 97.29%) 102. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 103. (0.00001) RY*( 4)Br 6 s( 84.05%)p 0.19( 15.95%) 104. (0.00027) RY*( 1)Cl 7 s( 60.61%)p 0.15( 9.06%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7785 0.0000 0.0149 -0.2040 0.0000 0.0079 0.2206 0.0000 0.0000 0.0000 -0.5346 -0.0001 0.0000 0.0733 0.1099 105. (0.00015) RY*( 2)Cl 7 s( 7.97%)p 2.79( 22.26%)d 8.75( 69.77%) 0.0000 0.0000 -0.0082 0.2822 0.0000 -0.0050 -0.4674 0.0000 -0.0292 -0.0565 0.0000 0.0000 0.0000 0.4036 0.0001 0.0002 -0.6343 -0.3641 106. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6784 -0.0001 -0.0720 0.7311 0.0001 0.0001 107. (0.00012) RY*( 4)Cl 7 s( 1.17%)p50.77( 59.29%)d33.87( 39.55%) 0.0000 0.0000 0.0100 0.1076 0.0000 -0.0171 -0.0051 0.0000 0.0357 0.7689 0.0000 0.0000 0.0000 0.5505 0.0001 0.0000 0.2006 0.2285 108. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 109. (0.00004) RY*( 6)Cl 7 s( 7.17%)p10.03( 71.90%)d 2.92( 20.94%) 110. (0.00001) RY*( 7)Cl 7 s( 21.09%)p 1.33( 28.05%)d 2.41( 50.86%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 112. (0.00000) RY*( 9)Cl 7 s( 2.01%)p 4.82( 9.70%)d43.88( 88.29%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.55( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.71%)p35.85( 97.29%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.05%)p 0.19( 15.95%) 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 0.2068 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0591 -0.0617 -0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5214 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 118. (0.13488) BD*( 1)Al 1 -Cl 4 ( 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 4 s( 22.77%)p 3.39( 77.09%)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 0.5214 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 119. (0.07895) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.1357 0.0057 0.0000 -0.8081 -0.0506 0.0000 -0.0001 0.0000 0.0234 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 5 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 -0.1025 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0001 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 6 ( 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 -0.6689 -0.0474 0.0000 -0.4766 -0.0365 0.0000 -0.0001 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7004 0.0182 0.5407 0.0170 0.0001 0.0000 121. (0.13488) BD*( 1)Al 2 -Cl 3 ( 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 0.4960 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( 22.77%)p 3.39( 77.09%)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 0.5214 -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 -0.4960 -0.0153 -0.0001 0.2068 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0591 0.0617 0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2602 -0.0002 0.0000 0.5214 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 123. (0.07895) BD*( 1)Al 2 -Cl 7 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8081 -0.0506 0.0000 -0.0001 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 7 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 -0.1025 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0001 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 0.0001 -0.0001 -0.6689 -0.0474 0.0000 -0.4766 -0.0365 0.0000 -0.0001 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 0.7004 0.0182 0.5407 0.0170 0.0001 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 44.9 337.9 36.9 337.5 8.0 126.2 158.4 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 337.9 143.1 337.6 8.0 53.8 158.4 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 6 90.0 218.2 90.0 215.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 157.9 36.9 157.6 8.0 126.2 338.4 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 157.9 143.1 157.5 8.0 53.8 338.4 8.9 7. BD ( 1)Al 2 -Cl 7 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 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 68.4 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 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 -- -- -- -- 47. LP ( 2)Br 6 -- -- 90.0 128.3 -- -- -- -- 48. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 276.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 6.7 -- -- -- -- 51. LP ( 3)Cl 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 44.9 337.9 36.9 337.5 8.0 126.2 158.4 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 337.9 143.1 337.6 8.0 53.8 158.4 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 157.9 36.9 157.6 8.0 126.2 338.4 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 157.9 143.1 157.5 8.0 53.8 338.4 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 6 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 2.32 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 7 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 6 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.32 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 7 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 6 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 6 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 6 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 6 /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 2.32 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 6 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 7 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 2.32 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 6 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 7 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 7 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 7 /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 7 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 7 / 64. RY*( 1)Al 2 0.54 10.17 0.066 35. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 7 / 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 1.00 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 6 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 7 2.94 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 1.00 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 6 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 7 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 6 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 /100. RY*( 1)Br 6 0.65 4.03 0.047 44. LP ( 2)Cl 5 /103. RY*( 4)Br 6 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 6 7.38 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)Br 6 / 55. RY*( 1)Al 1 0.59 1.01 0.022 46. LP ( 1)Br 6 / 57. RY*( 3)Al 1 1.42 1.00 0.034 46. LP ( 1)Br 6 / 59. RY*( 5)Al 1 1.51 0.97 0.034 46. LP ( 1)Br 6 /100. RY*( 1)Br 6 0.66 4.31 0.048 46. LP ( 1)Br 6 /103. RY*( 4)Br 6 0.86 16.35 0.106 46. LP ( 1)Br 6 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 47. LP ( 2)Br 6 / 55. RY*( 1)Al 1 1.56 0.70 0.030 47. LP ( 2)Br 6 / 60. RY*( 6)Al 1 0.57 0.59 0.017 47. LP ( 2)Br 6 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 47. LP ( 2)Br 6 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 47. LP ( 2)Br 6 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 48. LP ( 3)Br 6 / 56. RY*( 2)Al 1 0.97 0.70 0.024 48. LP ( 3)Br 6 / 58. RY*( 4)Al 1 1.25 0.71 0.027 48. LP ( 3)Br 6 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 48. LP ( 3)Br 6 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 49. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 2.50 1.26 0.050 49. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.92 1.17 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 50. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 2.50 0.73 0.038 50. LP ( 2)Cl 7 / 66. RY*( 3)Al 2 0.72 0.72 0.020 50. LP ( 2)Cl 7 /113. RY*( 1)Br 8 0.65 4.03 0.047 50. LP ( 2)Cl 7 /116. RY*( 4)Br 8 0.82 16.07 0.104 50. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Br 8 7.38 0.45 0.052 51. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 1.92 0.75 0.034 51. LP ( 3)Cl 7 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 51. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 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 16.35 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 7 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 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 7 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 5.96 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 3.19 0.37 0.108 117. 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 6 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 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 6 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 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 7 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 3.19 0.37 0.108 122. 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 7 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 1.96824 -0.67348 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 -0.67348 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 -0.72706 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 6 1.96928 -0.55257 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96824 -0.67348 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 1.96824 -0.67348 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 7 1.97671 -0.72706 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55257 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60928 10. CR ( 2)Al 1 1.99943 -4.77069 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80153 12. CR ( 4)Al 1 1.99995 -2.79918 13. CR ( 5)Al 1 1.99991 -2.80332 14. CR ( 1)Al 2 2.00000 -55.60928 15. CR ( 2)Al 2 1.99943 -4.77069 117(v),118(v) 16. CR ( 3)Al 2 1.99993 -2.80153 17. CR ( 4)Al 2 1.99995 -2.79918 18. CR ( 5)Al 2 1.99991 -2.80332 19. CR ( 1)Cl 3 2.00000 -100.72228 20. CR ( 2)Cl 3 1.99979 -10.05796 56(v),65(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99994 -7.27999 22. CR ( 4)Cl 3 1.99998 -7.27716 23. CR ( 5)Cl 3 1.99997 -7.27986 24. CR ( 1)Cl 4 2.00000 -100.72228 25. CR ( 2)Cl 4 1.99979 -10.05796 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99994 -7.27999 27. CR ( 4)Cl 4 1.99998 -7.27716 28. CR ( 5)Cl 4 1.99997 -7.27986 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 -7.22192 32. CR ( 4)Cl 5 1.99994 -7.22620 33. CR ( 5)Cl 5 1.99999 -7.22208 34. CR ( 1)Cl 7 2.00000 -100.87473 35. CR ( 2)Cl 7 1.99977 -9.78147 66(v),69(v),64(v) 36. CR ( 3)Cl 7 1.99998 -7.22192 37. CR ( 4)Cl 7 1.99994 -7.22620 38. CR ( 5)Cl 7 1.99999 -7.22208 39. LP ( 1)Cl 3 1.98243 -0.80888 56(v),65(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95289 -0.39711 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98243 -0.80888 56(v),65(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95289 -0.39711 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98350 -0.89058 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93149 -0.34148 120(v),118(v),117(v),55(v) 103(r),57(v),100(r) 45. LP ( 3)Cl 5 1.92439 -0.34353 117(v),118(v),58(v),56(v) 46. LP ( 1)Br 6 1.97997 -0.62595 59(v),57(v),119(v),103(g) 100(g),55(v) 47. LP ( 2)Br 6 1.92814 -0.31076 119(v),117(v),118(v),55(v) 60(v) 48. LP ( 3)Br 6 1.91961 -0.31209 117(v),118(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98350 -0.89058 66(v),124(v),69(v),64(v) 50. LP ( 2)Cl 7 1.93149 -0.34148 124(v),121(v),122(v),64(v) 116(r),66(v),113(r) 51. LP ( 3)Cl 7 1.92439 -0.34353 122(v),121(v),67(v),65(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 1.92814 -0.31076 123(v),121(v),122(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91961 -0.31209 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38577 56. RY*( 2)Al 1 0.02302 0.39091 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 0.34095 60. RY*( 6)Al 1 0.00310 0.28386 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00187 0.36974 63. RY*( 9)Al 1 0.00068 0.19469 64. RY*( 1)Al 2 0.02589 0.38577 65. RY*( 2)Al 2 0.02302 0.39091 66. RY*( 3)Al 2 0.02014 0.37417 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34095 69. RY*( 6)Al 2 0.00310 0.28386 70. RY*( 7)Al 2 0.00206 0.20989 71. RY*( 8)Al 2 0.00187 0.36974 72. RY*( 9)Al 2 0.00068 0.19469 73. RY*( 1)Cl 3 0.00039 0.75270 74. RY*( 2)Cl 3 0.00035 0.76807 75. RY*( 3)Cl 3 0.00026 0.80491 76. RY*( 4)Cl 3 0.00026 1.03319 77. RY*( 5)Cl 3 0.00018 0.69477 78. RY*( 6)Cl 3 0.00014 0.67216 79. RY*( 7)Cl 3 0.00014 0.63287 80. RY*( 8)Cl 3 0.00005 0.52105 81. RY*( 9)Cl 3 0.00002 0.77065 82. RY*( 1)Cl 4 0.00039 0.75270 83. RY*( 2)Cl 4 0.00035 0.76806 84. RY*( 3)Cl 4 0.00026 0.80491 85. RY*( 4)Cl 4 0.00026 1.03319 86. RY*( 5)Cl 4 0.00018 0.69477 87. RY*( 6)Cl 4 0.00014 0.67216 88. RY*( 7)Cl 4 0.00014 0.63287 89. RY*( 8)Cl 4 0.00005 0.52105 90. RY*( 9)Cl 4 0.00002 0.77065 91. RY*( 1)Cl 5 0.00027 0.79671 92. RY*( 2)Cl 5 0.00015 0.89394 93. RY*( 3)Cl 5 0.00011 0.64771 94. RY*( 4)Cl 5 0.00012 0.57366 95. RY*( 5)Cl 5 0.00007 0.75566 96. RY*( 6)Cl 5 0.00004 0.71873 97. RY*( 7)Cl 5 0.00001 0.73708 98. RY*( 8)Cl 5 0.00001 0.84351 99. RY*( 9)Cl 5 0.00000 0.81851 100. RY*( 1)Br 6 0.00007 3.68879 101. RY*( 2)Br 6 0.00005 0.80685 102. RY*( 3)Br 6 0.00004 0.55473 103. RY*( 4)Br 6 0.00001 15.72661 104. RY*( 1)Cl 7 0.00027 0.79671 105. RY*( 2)Cl 7 0.00015 0.89394 106. RY*( 3)Cl 7 0.00011 0.64771 107. RY*( 4)Cl 7 0.00012 0.57366 108. RY*( 5)Cl 7 0.00007 0.75566 109. RY*( 6)Cl 7 0.00004 0.71873 110. RY*( 7)Cl 7 0.00001 0.73709 111. RY*( 8)Cl 7 0.00001 0.84351 112. RY*( 9)Cl 7 0.00000 0.81851 113. RY*( 1)Br 8 0.00007 3.68877 114. RY*( 2)Br 8 0.00005 0.80684 115. RY*( 3)Br 8 0.00004 0.55473 116. RY*( 4)Br 8 0.00001 15.72664 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 0.13488 0.02585 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),85(g) 119. BD*( 1)Al 1 -Cl 5 0.07895 0.10890 120. BD*( 1)Al 1 -Br 6 0.07480 0.11261 121. BD*( 1)Al 2 -Cl 3 0.13488 0.02585 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),76(g) 122. BD*( 1)Al 2 -Cl 4 0.13488 0.02585 118(g),121(g),117(v),65(g) 124(g),123(g),64(g),85(g) 123. BD*( 1)Al 2 -Cl 7 0.07895 0.10890 124. BD*( 1)Al 2 -Br 8 0.07480 0.11261 ------------------------------- Total Lewis 162.96698 ( 99.3701%) Valence non-Lewis 0.84701 ( 0.5165%) Rydberg non-Lewis 0.18601 ( 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 --- -5.3777 -0.0036 -0.0029 -0.0019 1.2979 2.1662 Low frequencies --- 18.1035 49.0942 72.9997 Diagonal vibrational polarizability: 98.0497743 72.5265965 41.2976732 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 -- 18.1035 49.0942 72.9997 Red. masses -- 43.7738 46.9321 52.1912 Frc consts -- 0.0085 0.0666 0.1639 IR Inten -- 0.4652 0.0678 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 35 -0.21 0.24 0.00 0.00 0.00 -0.38 0.43 -0.13 0.00 7 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 -0.17 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 -- 105.0830 109.2864 117.1503 Red. masses -- 39.5534 36.5439 34.7119 Frc consts -- 0.2573 0.2572 0.2807 IR Inten -- 0.0000 0.0000 8.6582 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 35 0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 17 0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 8 35 -0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 A A A Frequencies -- 119.7731 157.0302 159.5047 Red. masses -- 37.6741 31.2731 39.4038 Frc consts -- 0.3184 0.4543 0.5907 IR Inten -- 12.7555 0.0000 6.3771 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 35 0.04 -0.22 0.00 0.00 0.00 -0.09 -0.22 -0.09 0.00 7 17 0.42 0.28 0.00 0.00 0.00 0.27 0.25 -0.16 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 -- 191.7795 263.5895 280.2467 Red. masses -- 36.5392 31.0325 37.8831 Frc consts -- 0.7918 1.2703 1.7530 IR Inten -- 0.0000 0.0000 28.6245 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 -0.04 0.21 0.00 2 13 -0.31 0.30 0.00 0.00 0.00 0.50 -0.04 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 35 0.13 0.18 0.00 0.00 0.00 -0.01 -0.16 -0.13 0.00 7 17 0.07 0.43 0.00 0.00 0.00 0.04 -0.07 0.38 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 -- 307.8188 412.6105 421.2060 Red. masses -- 36.4783 29.3571 30.1839 Frc consts -- 2.0365 2.9447 3.1551 IR Inten -- 0.0000 149.0697 438.6414 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 35 -0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 -0.09 0.00 7 17 0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 0.15 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 -- 459.1855 574.4228 579.2386 Red. masses -- 29.6290 29.3878 29.3559 Frc consts -- 3.6808 5.7132 5.8031 IR Inten -- 0.0000 0.0000 316.1556 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 35 -0.11 -0.08 0.00 -0.04 -0.04 0.00 -0.05 -0.04 0.00 7 17 0.04 -0.09 0.00 -0.04 0.36 0.00 0.03 -0.34 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 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 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 -- 2893.329097971.400149542.17491 X 0.99968 -0.02524 -0.00003 Y 0.02524 0.99968 -0.00013 Z 0.00003 0.00012 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 0.01087 0.00908 Rotational constants (GHZ): 0.62376 0.22640 0.18913 Zero-point vibrational energy 26306.6 (Joules/Mol) 6.28743 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.05 70.64 105.03 151.19 157.24 (Kelvin) 168.55 172.33 225.93 229.49 275.93 379.25 403.21 442.88 593.65 606.02 660.66 826.47 833.39 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= -0.034132 Sum of electronic and zero-point Energies= -2352.406279 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450430 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.318 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 44.099 Vibration 1 0.593 1.986 6.832 Vibration 2 0.595 1.978 4.854 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.358 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.104 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 1.740 1.638 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.776 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.341 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.500536D+16 15.699435 36.149285 Total V=0 0.203306D+21 20.308150 46.761243 Vib (Bot) 0.363606D+01 0.560631 1.290901 Vib (Bot) 1 0.114430D+02 1.058541 2.437382 Vib (Bot) 2 0.421111D+01 0.624396 1.437726 Vib (Bot) 3 0.282408D+01 0.450877 1.038184 Vib (Bot) 4 0.195104D+01 0.290266 0.668362 Vib (Bot) 5 0.187437D+01 0.272855 0.628271 Vib (Bot) 6 0.174554D+01 0.241931 0.557066 Vib (Bot) 7 0.170629D+01 0.232054 0.534324 Vib (Bot) 8 0.128860D+01 0.110117 0.253554 Vib (Bot) 9 0.126765D+01 0.103000 0.237166 Vib (Bot) 10 0.104292D+01 0.018250 0.042022 Vib (Bot) 11 0.735564D+00 -0.133380 -0.307118 Vib (Bot) 12 0.685956D+00 -0.163704 -0.376942 Vib (Bot) 13 0.615075D+00 -0.211072 -0.486011 Vib (Bot) 14 0.427948D+00 -0.368608 -0.848752 Vib (Bot) 15 0.416489D+00 -0.380397 -0.875896 Vib (Bot) 16 0.370662D+00 -0.431022 -0.992465 Vib (Bot) 17 0.266759D+00 -0.573881 -1.321410 Vib (Bot) 18 0.263274D+00 -0.579592 -1.334561 Vib (V=0) 0.147688D+06 5.169346 11.902858 Vib (V=0) 1 0.119540D+02 1.077512 2.481062 Vib (V=0) 2 0.474069D+01 0.675841 1.556182 Vib (V=0) 3 0.336800D+01 0.527373 1.214320 Vib (V=0) 4 0.251409D+01 0.400381 0.921911 Vib (V=0) 5 0.243991D+01 0.387374 0.891961 Vib (V=0) 6 0.231574D+01 0.364690 0.839730 Vib (V=0) 7 0.227804D+01 0.357562 0.823317 Vib (V=0) 8 0.188220D+01 0.274666 0.632442 Vib (V=0) 9 0.186270D+01 0.270142 0.622025 Vib (V=0) 10 0.165658D+01 0.219212 0.504755 Vib (V=0) 11 0.138941D+01 0.142831 0.328881 Vib (V=0) 12 0.134884D+01 0.129962 0.299247 Vib (V=0) 13 0.129266D+01 0.111486 0.256706 Vib (V=0) 14 0.115813D+01 0.063759 0.146810 Vib (V=0) 15 0.115074D+01 0.060977 0.140405 Vib (V=0) 16 0.112241D+01 0.050150 0.115475 Vib (V=0) 17 0.106671D+01 0.028046 0.064579 Vib (V=0) 18 0.106508D+01 0.027381 0.063048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531051D+07 6.725136 15.485199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000061416 -0.000074588 0.000000203 2 13 -0.000061194 0.000074292 -0.000000226 3 17 -0.000000176 0.000000146 0.000001867 4 17 0.000000097 0.000000026 -0.000001863 5 17 -0.000014691 0.000049600 0.000000020 6 35 -0.000005555 0.000016143 -0.000000034 7 17 0.000014733 -0.000049359 -0.000000015 8 35 0.000005370 -0.000016261 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074588 RMS 0.000031964 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 0.00476 0.01081 0.01692 0.01729 Eigenvalues --- 0.01923 0.02249 0.02977 0.03864 0.05393 Eigenvalues --- 0.08346 0.11772 0.13758 0.19207 0.23286 Eigenvalues --- 0.26908 0.38080 0.38891 Angle between quadratic step and forces= 51.87 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84244 0.00006 0.00000 0.00049 0.00047 -2.84197 Y1 1.15192 -0.00007 0.00000 -0.00034 -0.00038 1.15154 Z1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 X2 2.84244 -0.00006 0.00000 -0.00049 -0.00047 2.84197 Y2 -1.15192 0.00007 0.00000 0.00034 0.00038 -1.15154 Z2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 X3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 Y3 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 Z3 3.07494 0.00000 0.00000 0.00022 0.00022 3.07516 X4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 Y4 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 Z4 -3.07494 0.00000 0.00000 -0.00022 -0.00022 -3.07516 X5 -3.30219 -0.00001 0.00000 -0.00034 -0.00042 -3.30262 Y5 5.08146 0.00005 0.00000 -0.00012 -0.00017 5.08129 Z5 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 X6 -6.22092 -0.00001 0.00000 -0.00021 -0.00018 -6.22111 Y6 -1.50563 0.00002 0.00000 0.00057 0.00048 -1.50515 Z6 -0.00037 0.00000 0.00000 0.00000 0.00000 -0.00038 X7 3.30219 0.00001 0.00000 0.00035 0.00043 3.30262 Y7 -5.08146 -0.00005 0.00000 0.00012 0.00017 -5.08129 Z7 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 X8 6.22092 0.00001 0.00000 0.00021 0.00018 6.22111 Y8 1.50563 -0.00002 0.00000 -0.00058 -0.00048 1.50515 Z8 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-6.333582D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 15:59:21 2018.