Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12980. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=D:\inorganic comp lab year 2\progect\Al2Br2Cl4 bridge2_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Al2Br2Cl4 bridging ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.69375 0. 0. Al -1.69375 0. 0. Br 0. 0. 1.75401 Br 0. 0. -1.75401 Cl -2.73999 1.81978 0. Cl 2.73999 1.81978 0. Cl -2.73999 -1.81978 0. Cl 2.73999 -1.81978 0. 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 1.693753 0.000000 0.000000 2 13 0 -1.693753 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754012 4 35 0 0.000000 0.000000 -1.754012 5 17 0 -2.739994 1.819782 0.000000 6 17 0 2.739994 1.819782 0.000000 7 17 0 -2.739994 -1.819782 0.000000 8 17 0 2.739994 -1.819782 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387506 0.000000 3 Br 2.438310 2.438310 0.000000 4 Br 2.438310 2.438310 3.508024 0.000000 5 Cl 4.792673 2.099101 3.727698 3.727698 0.000000 6 Cl 2.099101 4.792673 3.727698 3.727698 5.479988 7 Cl 4.792673 2.099101 3.727698 3.727698 3.639564 8 Cl 2.099101 4.792673 3.727698 3.727698 6.578502 6 7 8 6 Cl 0.000000 7 Cl 6.578502 0.000000 8 Cl 3.639564 5.479988 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693753 0.000000 0.000000 2 13 0 -1.693753 0.000000 0.000000 3 35 0 0.000000 0.000000 1.754012 4 35 0 0.000000 0.000000 -1.754012 5 17 0 -2.739994 1.819782 0.000000 6 17 0 2.739994 1.819782 0.000000 7 17 0 -2.739994 -1.819782 0.000000 8 17 0 2.739994 -1.819782 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326473 0.3029586 0.2989476 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of B1G symmetry. There are 15 symmetry adapted cartesian basis functions of B2G symmetry. There are 12 symmetry adapted cartesian basis functions of B3G symmetry. There are 8 symmetry adapted cartesian basis functions of AU symmetry. There are 25 symmetry adapted cartesian basis functions of B1U symmetry. There are 24 symmetry adapted cartesian basis functions of B2U symmetry. There are 30 symmetry adapted cartesian basis functions of B3U symmetry. There are 40 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of B1G symmetry. There are 15 symmetry adapted basis functions of B2G symmetry. There are 12 symmetry adapted basis functions of B3G symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 25 symmetry adapted basis functions of B1U symmetry. There are 24 symmetry adapted basis functions of B2U symmetry. There are 30 symmetry adapted basis functions of B3U symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.7048572511 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 9.34D-04 NBF= 40 20 15 12 8 25 24 30 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 15 12 8 25 24 30 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (B1U) (AG) (B3U) (B2G) (B2U) (B3G) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (B3U) (B2G) (AG) (B1U) (B2U) (B3G) (B1G) (AU) (B1U) (AG) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (AG) (B1U) (B3G) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (B3U) (AG) (B1U) (AG) (B2U) (B3U) (B1G) (B2G) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1U) (B1G) (B1U) (AG) (B3U) (B2G) (B3G) (AG) (AG) (B1U) (B2U) (B3U) (B1G) (AU) (B2U) (B3G) (B1G) (B3U) (B1U) (AU) (AG) (B2G) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B1U) (B2U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B2G) (B3G) (AG) (B1U) (B1G) (B1U) (AG) (B2G) (B1G) (B2U) (B1U) (B3U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=130803812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54264936 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.14227776D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=130694916. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.29D-14 8.33D-09 XBig12= 1.01D+02 3.60D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.29D-14 8.33D-09 XBig12= 1.15D+01 9.01D-01. 12 vectors produced by pass 2 Test12= 6.29D-14 8.33D-09 XBig12= 6.21D-01 1.86D-01. 12 vectors produced by pass 3 Test12= 6.29D-14 8.33D-09 XBig12= 4.28D-02 4.54D-02. 12 vectors produced by pass 4 Test12= 6.29D-14 8.33D-09 XBig12= 3.20D-04 3.71D-03. 12 vectors produced by pass 5 Test12= 6.29D-14 8.33D-09 XBig12= 3.91D-06 3.54D-04. 12 vectors produced by pass 6 Test12= 6.29D-14 8.33D-09 XBig12= 3.41D-08 2.69D-05. 9 vectors produced by pass 7 Test12= 6.29D-14 8.33D-09 XBig12= 1.73D-10 2.01D-06. 3 vectors produced by pass 8 Test12= 6.29D-14 8.33D-09 XBig12= 6.84D-13 1.46D-07. 1 vectors produced by pass 9 Test12= 6.29D-14 8.33D-09 XBig12= 2.63D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.21D-15 Solved reduced A of dimension 97 with 12 vectors. Isotropic polarizability for W= 0.000000 111.69 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 (AG) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (B3U) (AG) (B1G) (B3U) (AG) (B2U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (B3U) (B2G) (B1U) (AG) (B1G) (AU) (B2U) (B3G) (B1U) (AG) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (AG) (B3U) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (AU) (B3G) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B1U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (AU) (B2U) (B1G) (B3G) (B3U) (B1G) (B1U) (AU) (B2G) (AG) (B3G) (B2G) (B2U) (B3U) (AG) (AG) (B1G) (B3U) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (AG) (B3U) (AU) (B2G) (B2U) (B3G) (B1U) (B1G) (AG) (B1U) (B1G) (B2G) (B3U) (B1U) (B2U) (B3G) (AU) (B2G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B1U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -482.98130-482.98108-101.55070-101.55070-101.55070 Alpha occ. eigenvalues -- -101.55070 -61.94425 -61.94221 -56.45966 -56.45942 Alpha occ. eigenvalues -- -56.45914 -56.45900 -56.45787 -56.45756 -56.16824 Alpha occ. eigenvalues -- -56.16824 -9.46926 -9.46925 -9.46924 -9.46924 Alpha occ. eigenvalues -- -8.65238 -8.65176 -7.22964 -7.22964 -7.22962 Alpha occ. eigenvalues -- -7.22962 -7.22504 -7.22504 -7.22502 -7.22501 Alpha occ. eigenvalues -- -7.22480 -7.22479 -7.22478 -7.22477 -6.59870 Alpha occ. eigenvalues -- -6.59869 -6.59788 -6.59787 -6.59293 -6.59291 Alpha occ. eigenvalues -- -4.24551 -4.24551 -2.80019 -2.80019 -2.79914 Alpha occ. eigenvalues -- -2.79913 -2.79744 -2.79744 -2.71666 -2.71666 Alpha occ. eigenvalues -- -2.71653 -2.71653 -2.71251 -2.71250 -2.71188 Alpha occ. eigenvalues -- -2.71188 -2.71080 -2.71079 -0.85406 -0.83628 Alpha occ. eigenvalues -- -0.82772 -0.82713 -0.82557 -0.82544 -0.49129 Alpha occ. eigenvalues -- -0.48631 -0.43085 -0.42407 -0.41480 -0.39959 Alpha occ. eigenvalues -- -0.39950 -0.38326 -0.36989 -0.36694 -0.35370 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34436 -0.34258 -0.33645 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05550 -0.05396 -0.02852 0.01776 0.01977 Alpha virt. eigenvalues -- 0.02745 0.03749 0.04018 0.07819 0.09749 Alpha virt. eigenvalues -- 0.14030 0.14219 0.15203 0.15269 0.18609 Alpha virt. eigenvalues -- 0.20574 0.21978 0.25575 0.30727 0.31104 Alpha virt. eigenvalues -- 0.31432 0.32217 0.32763 0.34106 0.34637 Alpha virt. eigenvalues -- 0.35127 0.39411 0.39499 0.41318 0.41658 Alpha virt. eigenvalues -- 0.42997 0.43524 0.45948 0.47588 0.47906 Alpha virt. eigenvalues -- 0.48052 0.49038 0.50100 0.51721 0.53130 Alpha virt. eigenvalues -- 0.55522 0.55576 0.58551 0.58934 0.59155 Alpha virt. eigenvalues -- 0.59569 0.59941 0.61951 0.62827 0.64304 Alpha virt. eigenvalues -- 0.64763 0.65149 0.66695 0.70307 0.72121 Alpha virt. eigenvalues -- 0.72842 0.85078 0.85438 0.85521 0.85578 Alpha virt. eigenvalues -- 0.85592 0.85647 0.85813 0.85876 0.89278 Alpha virt. eigenvalues -- 0.89309 0.93299 0.93360 0.93802 0.93956 Alpha virt. eigenvalues -- 0.93984 0.97245 0.97332 0.98521 1.00836 Alpha virt. eigenvalues -- 1.05702 1.21729 1.22589 1.28084 1.28184 Alpha virt. eigenvalues -- 1.60225 1.70879 2.03356 2.06484 4.24641 Alpha virt. eigenvalues -- 4.26468 4.27890 4.28394 8.67056 8.79183 Alpha virt. eigenvalues -- 75.54747 77.79164 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B1U)--O (AG)--O (B3U)--O (B1G)--O Eigenvalues -- -482.98130-482.98108-101.55070-101.55070-101.55070 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00002 0.00002 0.00000 3 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S 0.00025 0.00000 0.00015 -0.00011 0.00000 7 3PX -0.00028 0.00000 0.00002 -0.00004 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00027 0.00017 0.00000 11 4PX -0.00120 0.00000 -0.00006 0.00013 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00025 13 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 -0.00004 0.00004 0.00000 15 5YY 0.00002 0.00000 0.00000 -0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00006 0.00005 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00004 18 5XZ 0.00000 0.00015 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S -0.00001 0.00000 -0.00002 -0.00002 0.00000 22 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 25 3S 0.00025 0.00000 0.00015 0.00011 0.00000 26 3PX 0.00028 0.00000 -0.00002 -0.00004 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00007 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00027 -0.00017 0.00000 30 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1.99019 3 2PX 1.98732 4 2PY 1.98861 5 2PZ 1.98722 6 3S 0.88656 7 3PX 0.41084 8 3PY 0.49705 9 3PZ 0.33458 10 4S -0.05439 11 4PX 0.08683 12 4PY 0.03224 13 4PZ 0.07517 14 5XX 0.00704 15 5YY 0.06405 16 5ZZ -0.02265 17 5XY 0.08706 18 5XZ 0.06856 19 5YZ 0.04748 20 2 Al 1S 1.99884 21 2S 1.99019 22 2PX 1.98732 23 2PY 1.98861 24 2PZ 1.98722 25 3S 0.88656 26 3PX 0.41084 27 3PY 0.49705 28 3PZ 0.33458 29 4S -0.05439 30 4PX 0.08683 31 4PY 0.03224 32 4PZ 0.07517 33 5XX 0.00704 34 5YY 0.06405 35 5ZZ -0.02265 36 5XY 0.08706 37 5XZ 0.06856 38 5YZ 0.04748 39 3 Br 1S 2.00288 40 2S 2.19171 41 3S 0.73199 42 4S 1.66191 43 5S 1.21461 44 6S 0.65501 45 7PX 1.99681 46 7PY 1.99732 47 7PZ 1.99698 48 8PX 1.99262 49 8PY 1.99398 50 8PZ 1.99296 51 9PX 0.91755 52 9PY 1.04003 53 9PZ 0.94858 54 10PX 0.70836 55 10PY 0.88485 56 10PZ 0.71856 57 11XX 1.05618 58 11YY 1.05737 59 11ZZ 1.05650 60 11XY 1.99066 61 11XZ 1.99006 62 11YZ 1.99069 63 12XX 0.10660 64 12YY 0.07673 65 12ZZ 0.10745 66 12XY 0.01138 67 12XZ 0.02562 68 12YZ 0.01363 69 4 Br 1S 2.00288 70 2S 2.19171 71 3S 0.73199 72 4S 1.66191 73 5S 1.21461 74 6S 0.65501 75 7PX 1.99681 76 7PY 1.99732 77 7PZ 1.99698 78 8PX 1.99262 79 8PY 1.99398 80 8PZ 1.99296 81 9PX 0.91755 82 9PY 1.04003 83 9PZ 0.94858 84 10PX 0.70836 85 10PY 0.88485 86 10PZ 0.71856 87 11XX 1.05618 88 11YY 1.05737 89 11ZZ 1.05650 90 11XY 1.99066 91 11XZ 1.99006 92 11YZ 1.99069 93 12XX 0.10660 94 12YY 0.07673 95 12ZZ 0.10745 96 12XY 0.01138 97 12XZ 0.02562 98 12YZ 0.01363 99 5 Cl 1S 1.99865 100 2S 1.98843 101 2PX 1.99121 102 2PY 1.99045 103 2PZ 1.99171 104 3S 1.45758 105 3PX 1.22988 106 3PY 1.15605 107 3PZ 1.25802 108 4S 0.53697 109 4PX 0.55526 110 4PY 0.44146 111 4PZ 0.63751 112 5XX -0.01616 113 5YY -0.00445 114 5ZZ -0.02028 115 5XY 0.00450 116 5XZ 0.00061 117 5YZ 0.00150 118 6 Cl 1S 1.99865 119 2S 1.98843 120 2PX 1.99121 121 2PY 1.99045 122 2PZ 1.99171 123 3S 1.45758 124 3PX 1.22988 125 3PY 1.15605 126 3PZ 1.25802 127 4S 0.53697 128 4PX 0.55526 129 4PY 0.44146 130 4PZ 0.63751 131 5XX -0.01616 132 5YY -0.00445 133 5ZZ -0.02028 134 5XY 0.00450 135 5XZ 0.00061 136 5YZ 0.00150 137 7 Cl 1S 1.99865 138 2S 1.98843 139 2PX 1.99121 140 2PY 1.99045 141 2PZ 1.99171 142 3S 1.45758 143 3PX 1.22988 144 3PY 1.15605 145 3PZ 1.25802 146 4S 0.53697 147 4PX 0.55526 148 4PY 0.44146 149 4PZ 0.63751 150 5XX -0.01616 151 5YY -0.00445 152 5ZZ -0.02028 153 5XY 0.00450 154 5XZ 0.00061 155 5YZ 0.00150 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45758 162 3PX 1.22988 163 3PY 1.15605 164 3PZ 1.25802 165 4S 0.53697 166 4PX 0.55526 167 4PY 0.44146 168 4PZ 0.63751 169 5XX -0.01616 170 5YY -0.00445 171 5ZZ -0.02028 172 5XY 0.00450 173 5XZ 0.00061 174 5YZ 0.00150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.213701 -0.004531 0.223154 0.223154 -0.002971 0.411540 2 Al -0.004531 11.213701 0.223154 0.223154 0.411540 -0.002971 3 Br 0.223154 0.223154 34.800072 -0.043975 -0.018198 -0.018198 4 Br 0.223154 0.223154 -0.043975 34.800072 -0.018198 -0.018198 5 Cl -0.002971 0.411540 -0.018198 -0.018198 16.844877 0.000011 6 Cl 0.411540 -0.002971 -0.018198 -0.018198 0.000011 16.844877 7 Cl -0.002971 0.411540 -0.018198 -0.018198 -0.018173 -0.000002 8 Cl 0.411540 -0.002971 -0.018198 -0.018198 -0.000002 -0.018173 7 8 1 Al -0.002971 0.411540 2 Al 0.411540 -0.002971 3 Br -0.018198 -0.018198 4 Br -0.018198 -0.018198 5 Cl -0.018173 -0.000002 6 Cl -0.000002 -0.018173 7 Cl 16.844877 0.000011 8 Cl 0.000011 16.844877 Mulliken charges: 1 1 Al 0.527383 2 Al 0.527383 3 Br -0.129611 4 Br -0.129611 5 Cl -0.198886 6 Cl -0.198886 7 Cl -0.198886 8 Cl -0.198886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527383 2 Al 0.527383 3 Br -0.129611 4 Br -0.129611 5 Cl -0.198886 6 Cl -0.198886 7 Cl -0.198886 8 Cl -0.198886 APT charges: 1 1 Al 1.763366 2 Al 1.763366 3 Br -0.585299 4 Br -0.585299 5 Cl -0.589033 6 Cl -0.589033 7 Cl -0.589033 8 Cl -0.589033 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763366 2 Al 1.763366 3 Br -0.585299 4 Br -0.585299 5 Cl -0.589033 6 Cl -0.589033 7 Cl -0.589033 8 Cl -0.589033 Electronic spatial extent (au): = 3922.6611 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= -124.0141 YY= -120.6165 ZZ= -105.0683 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4478 YY= -4.0503 ZZ= 11.4980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 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= -2978.9196 YYYY= -1150.5230 ZZZZ= -753.8410 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -708.6970 XXZZ= -590.2301 YYZZ= -328.1063 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.788704857251D+03 E-N=-2.137165919312D+04 KE= 7.430055147030D+03 Symmetry AG KE= 2.458571340613D+03 Symmetry B1G KE= 4.770759844990D+02 Symmetry B2G KE= 3.989978957354D+02 Symmetry B3G KE= 3.800068851241D+02 Symmetry AU KE= 8.840528512809D+01 Symmetry B1U KE= 1.911607174817D+03 Symmetry B2U KE= 7.683033212188D+02 Symmetry B3U KE= 9.470872598944D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -482.981296 583.761431 2 (B1U)--O -482.981080 583.702965 3 (AG)--O -101.550700 136.906760 4 (B3U)--O -101.550700 136.906757 5 (B1G)--O -101.550700 136.906869 6 (B2U)--O -101.550700 136.906853 7 (AG)--O -61.944249 119.363507 8 (B1U)--O -61.942212 119.471300 9 (B3U)--O -56.459663 117.116181 10 (B2G)--O -56.459419 117.125946 11 (B1U)--O -56.459140 117.126781 12 (AG)--O -56.459002 117.132357 13 (B2U)--O -56.457868 117.134109 14 (B3G)--O -56.457558 117.146499 15 (B3U)--O -56.168237 79.150138 16 (AG)--O -56.168235 79.150365 17 (B1G)--O -9.469263 21.543513 18 (B3U)--O -9.469247 21.544334 19 (AG)--O -9.469244 21.544269 20 (B2U)--O -9.469242 21.544135 21 (AG)--O -8.652377 27.582803 22 (B1U)--O -8.651758 27.599633 23 (B2U)--O -7.229637 20.536714 24 (B1G)--O -7.229636 20.536960 25 (B3U)--O -7.229623 20.538729 26 (AG)--O -7.229622 20.538935 27 (B2G)--O -7.225041 20.547140 28 (B1U)--O -7.225041 20.547206 29 (B3G)--O -7.225017 20.551448 30 (AU)--O -7.225013 20.551982 31 (B3U)--O -7.224803 20.544821 32 (AG)--O -7.224791 20.547058 33 (B2U)--O -7.224781 20.548641 34 (B1G)--O -7.224774 20.549767 35 (B3U)--O -6.598701 26.127505 36 (B2G)--O -6.598688 26.131515 37 (B1U)--O -6.597883 26.132587 38 (AG)--O -6.597875 26.135229 39 (B2U)--O -6.592929 26.141980 40 (B3G)--O -6.592909 26.147528 41 (AG)--O -4.245515 10.772902 42 (B3U)--O -4.245513 10.772653 43 (B2G)--O -2.800192 9.816071 44 (B1U)--O -2.800191 9.815360 45 (AG)--O -2.799140 9.806540 46 (B3U)--O -2.799125 9.809353 47 (B1G)--O -2.797442 9.806324 48 (B2U)--O -2.797436 9.806908 49 (B3U)--O -2.716662 21.383404 50 (B2G)--O -2.716662 21.383811 51 (B1U)--O -2.716532 21.392773 52 (AG)--O -2.716530 21.392176 53 (B1G)--O -2.712509 21.397174 54 (AU)--O -2.712505 21.399161 55 (B2U)--O -2.711885 21.397484 56 (B3G)--O -2.711885 21.399004 57 (B1U)--O -2.710796 21.395923 58 (AG)--O -2.710792 21.397023 59 (AG)--O -0.854064 3.261121 60 (B3U)--O -0.836279 3.007001 61 (AG)--O -0.827720 3.343801 62 (B1U)--O -0.827133 3.866379 63 (B2U)--O -0.825570 3.138175 64 (B1G)--O -0.825437 3.141420 65 (B3U)--O -0.491292 2.039559 66 (AG)--O -0.486312 2.246830 67 (B2G)--O -0.430854 2.124333 68 (AG)--O -0.424072 2.217445 69 (B2U)--O -0.414800 2.143470 70 (B1G)--O -0.399586 2.320390 71 (B3U)--O -0.399496 2.326344 72 (B1U)--O -0.383260 2.517939 73 (B3G)--O -0.369890 2.287906 74 (B2U)--O -0.366942 2.396071 75 (AG)--O -0.353701 2.185121 76 (B1U)--O -0.353217 2.234741 77 (B3U)--O -0.349915 2.276849 78 (AU)--O -0.344356 2.251500 79 (B2G)--O -0.342584 2.370132 80 (B1G)--O -0.336448 2.335575 81 (B3G)--O -0.334117 2.471057 82 (B2U)--O -0.330266 2.457122 83 (AG)--V -0.055505 2.391607 84 (B3U)--V -0.053964 2.534970 85 (B1U)--V -0.028522 1.579033 86 (AG)--V 0.017756 1.748583 87 (B3U)--V 0.019772 1.240181 88 (B2U)--V 0.027450 1.475519 89 (B2G)--V 0.037493 1.867511 90 (B1G)--V 0.040182 1.234372 91 (AG)--V 0.078192 1.122708 92 (B2G)--V 0.097487 0.944827 93 (B3U)--V 0.140296 1.464595 94 (B1U)--V 0.142188 1.225110 95 (AG)--V 0.152026 1.363642 96 (B2U)--V 0.152695 1.365693 97 (B1G)--V 0.186091 1.535525 98 (B3U)--V 0.205739 1.278497 99 (AG)--V 0.219778 1.682199 100 (AU)--V 0.255749 1.717828 101 (B3G)--V 0.307274 1.884319 102 (B2U)--V 0.311045 1.749084 103 (B1G)--V 0.314319 1.708828 104 (AG)--V 0.322173 1.847522 105 (B1U)--V 0.327626 2.007752 106 (B3U)--V 0.341060 1.653672 107 (B2G)--V 0.346365 1.484819 108 (B1U)--V 0.351267 1.744960 109 (AG)--V 0.394112 2.627216 110 (B3G)--V 0.394993 2.816245 111 (B3U)--V 0.413176 2.057312 112 (AG)--V 0.416577 2.093633 113 (B1U)--V 0.429968 2.184114 114 (B2U)--V 0.435236 2.846294 115 (AU)--V 0.459477 2.280584 116 (B2U)--V 0.475883 2.294782 117 (B1G)--V 0.479061 2.091564 118 (B3G)--V 0.480518 2.096992 119 (B3U)--V 0.490379 1.943645 120 (B1G)--V 0.501005 2.718389 121 (B1U)--V 0.517205 2.878876 122 (AU)--V 0.531299 2.310125 123 (B2G)--V 0.555222 2.911885 124 (AG)--V 0.555764 2.740760 125 (B3G)--V 0.585512 3.027385 126 (B2G)--V 0.589342 3.393756 127 (B2U)--V 0.591554 2.775125 128 (B3U)--V 0.595687 2.762780 129 (AG)--V 0.599405 2.120810 130 (AG)--V 0.619509 2.871653 131 (B1G)--V 0.628273 3.107869 132 (B3U)--V 0.643038 3.197377 133 (B2U)--V 0.647630 3.151792 134 (B1U)--V 0.651493 3.202897 135 (B3U)--V 0.666951 2.560871 136 (B2U)--V 0.703066 2.963670 137 (B1G)--V 0.721207 2.558393 138 (AG)--V 0.728416 2.711422 139 (AG)--V 0.850778 2.786625 140 (B3U)--V 0.854382 2.694796 141 (AU)--V 0.855215 2.625216 142 (B2G)--V 0.855777 2.645657 143 (B2U)--V 0.855925 2.629040 144 (B3G)--V 0.856468 2.629337 145 (B1U)--V 0.858129 2.692738 146 (B1G)--V 0.858759 2.627817 147 (AG)--V 0.892784 2.919974 148 (B1U)--V 0.893088 2.719522 149 (B1G)--V 0.932989 2.793003 150 (B2G)--V 0.933601 2.730202 151 (B3U)--V 0.938025 3.100196 152 (B1U)--V 0.939557 2.619528 153 (B2U)--V 0.939843 2.799591 154 (B3G)--V 0.972450 2.637401 155 (AU)--V 0.973316 2.647566 156 (B2G)--V 0.985210 2.987498 157 (AG)--V 1.008363 2.778221 158 (B3U)--V 1.057017 3.042604 159 (AG)--V 1.217286 3.173760 160 (B3U)--V 1.225890 3.155315 161 (B1G)--V 1.280836 3.216077 162 (B2U)--V 1.281837 3.191594 163 (B1U)--V 1.602253 6.561688 164 (AG)--V 1.708794 6.627168 165 (B3U)--V 2.033561 6.188530 166 (AG)--V 2.064844 6.153072 167 (B2U)--V 4.246409 14.866459 168 (AG)--V 4.264683 14.859041 169 (B3U)--V 4.278897 14.847927 170 (B1G)--V 4.283943 14.776339 171 (B1U)--V 8.670559 33.716355 172 (AG)--V 8.791834 34.066324 173 (B1U)--V 75.547471 346.973593 174 (AG)--V 77.791642 355.694501 Total kinetic energy from orbitals= 7.430055147030D+03 Exact polarizability: 128.055 0.000 113.140 0.000 0.000 93.867 Approx polarizability: 171.853 0.000 172.957 0.000 0.000 145.847 ******************************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 bridging Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47136 2 Al 1 S Cor( 2S) 1.99959 -4.90807 3 Al 1 S Val( 3S) 0.62440 -0.22493 4 Al 1 S Ryd( 4S) 0.00130 0.15838 5 Al 1 S Ryd( 5S) 0.00001 1.99624 6 Al 1 px Cor( 2p) 1.99993 -2.79630 7 Al 1 px Val( 3p) 0.32334 -0.05373 8 Al 1 px Ryd( 4p) 0.00476 0.17354 9 Al 1 py Cor( 2p) 1.99997 -2.79343 10 Al 1 py Val( 3p) 0.33284 -0.02444 11 Al 1 py Ryd( 4p) 0.00768 0.18024 12 Al 1 pz Cor( 2p) 1.99993 -2.79831 13 Al 1 pz Val( 3p) 0.31962 -0.06963 14 Al 1 pz Ryd( 4p) 0.00418 0.14019 15 Al 1 dxy Ryd( 3d) 0.01412 0.54191 16 Al 1 dxz Ryd( 3d) 0.01118 0.49052 17 Al 1 dyz Ryd( 3d) 0.00899 0.41863 18 Al 1 dx2y2 Ryd( 3d) 0.01506 0.47743 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47654 20 Al 2 S Cor( 1S) 2.00000 -55.47136 21 Al 2 S Cor( 2S) 1.99959 -4.90807 22 Al 2 S Val( 3S) 0.62440 -0.22493 23 Al 2 S Ryd( 4S) 0.00130 0.15838 24 Al 2 S Ryd( 5S) 0.00001 1.99624 25 Al 2 px Cor( 2p) 1.99993 -2.79630 26 Al 2 px Val( 3p) 0.32334 -0.05373 27 Al 2 px Ryd( 4p) 0.00476 0.17354 28 Al 2 py Cor( 2p) 1.99997 -2.79343 29 Al 2 py Val( 3p) 0.33284 -0.02444 30 Al 2 py Ryd( 4p) 0.00768 0.18024 31 Al 2 pz Cor( 2p) 1.99993 -2.79831 32 Al 2 pz Val( 3p) 0.31962 -0.06963 33 Al 2 pz Ryd( 4p) 0.00418 0.14019 34 Al 2 dxy Ryd( 3d) 0.01412 0.54191 35 Al 2 dxz Ryd( 3d) 0.01118 0.49052 36 Al 2 dyz Ryd( 3d) 0.00899 0.41863 37 Al 2 dx2y2 Ryd( 3d) 0.01506 0.47743 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47654 39 Br 3 S Cor( 1S) 2.00000 -476.58802 40 Br 3 S Cor( 2S) 1.99992 -68.16240 41 Br 3 S Cor( 3S) 1.99979 -8.37793 42 Br 3 S Val( 4S) 1.86517 -1.17404 43 Br 3 S Ryd( 5S) 0.00062 2.50891 44 Br 3 S Ryd( 6S) 0.00009 18.73988 45 Br 3 S Ryd( 8S) 0.00000 44.02481 46 Br 3 S Ryd( 7S) 0.00000 21.89627 47 Br 3 px Cor( 2p) 1.99999 -54.68517 48 Br 3 px Cor( 3p) 1.99990 -8.36562 49 Br 3 px Val( 4p) 1.71611 -0.37507 50 Br 3 px Ryd( 5p) 0.00013 0.70244 51 Br 3 py Cor( 2p) 2.00000 -54.68297 52 Br 3 py Cor( 3p) 1.99998 -8.36096 53 Br 3 py Val( 4p) 1.94206 -0.36141 54 Br 3 py Ryd( 5p) 0.00006 0.55919 55 Br 3 pz Cor( 2p) 1.99999 -54.68452 56 Br 3 pz Cor( 3p) 1.99995 -8.36515 57 Br 3 pz Val( 4p) 1.80077 -0.38514 58 Br 3 pz Ryd( 5p) 0.00016 0.87425 59 Br 3 dxy Cor( 3d) 1.99999 -2.71249 60 Br 3 dxy Ryd( 4d) 0.00042 0.47024 61 Br 3 dxz Cor( 3d) 1.99993 -2.71655 62 Br 3 dxz Ryd( 4d) 0.00439 0.74140 63 Br 3 dyz Cor( 3d) 1.99999 -2.71187 64 Br 3 dyz Ryd( 4d) 0.00271 0.46194 65 Br 3 dx2y2 Cor( 3d) 1.99998 -2.71253 66 Br 3 dx2y2 Ryd( 4d) 0.00065 0.53684 67 Br 3 dz2 Cor( 3d) 1.99998 -2.71473 68 Br 3 dz2 Ryd( 4d) 0.00349 0.54086 69 Br 4 S Cor( 1S) 2.00000 -476.58802 70 Br 4 S Cor( 2S) 1.99992 -68.16240 71 Br 4 S Cor( 3S) 1.99979 -8.37793 72 Br 4 S Val( 4S) 1.86517 -1.17404 73 Br 4 S Ryd( 5S) 0.00062 2.50891 74 Br 4 S Ryd( 6S) 0.00009 18.73988 75 Br 4 S Ryd( 8S) 0.00000 44.02481 76 Br 4 S Ryd( 7S) 0.00000 21.89627 77 Br 4 px Cor( 2p) 1.99999 -54.68517 78 Br 4 px Cor( 3p) 1.99990 -8.36562 79 Br 4 px Val( 4p) 1.71611 -0.37507 80 Br 4 px Ryd( 5p) 0.00013 0.70244 81 Br 4 py Cor( 2p) 2.00000 -54.68297 82 Br 4 py Cor( 3p) 1.99998 -8.36096 83 Br 4 py Val( 4p) 1.94206 -0.36141 84 Br 4 py Ryd( 5p) 0.00006 0.55919 85 Br 4 pz Cor( 2p) 1.99999 -54.68452 86 Br 4 pz Cor( 3p) 1.99995 -8.36515 87 Br 4 pz Val( 4p) 1.80077 -0.38514 88 Br 4 pz Ryd( 5p) 0.00016 0.87425 89 Br 4 dxy Cor( 3d) 1.99999 -2.71249 90 Br 4 dxy Ryd( 4d) 0.00042 0.47024 91 Br 4 dxz Cor( 3d) 1.99993 -2.71655 92 Br 4 dxz Ryd( 4d) 0.00439 0.74140 93 Br 4 dyz Cor( 3d) 1.99999 -2.71187 94 Br 4 dyz Ryd( 4d) 0.00271 0.46194 95 Br 4 dx2y2 Cor( 3d) 1.99998 -2.71253 96 Br 4 dx2y2 Ryd( 4d) 0.00065 0.53684 97 Br 4 dz2 Cor( 3d) 1.99998 -2.71473 98 Br 4 dz2 Ryd( 4d) 0.00349 0.54086 99 Cl 5 S Cor( 1S) 2.00000 -100.48613 100 Cl 5 S Cor( 2S) 1.99978 -10.18451 101 Cl 5 S Val( 3S) 1.88727 -1.08997 102 Cl 5 S Ryd( 4S) 0.00015 0.71725 103 Cl 5 S Ryd( 5S) 0.00001 4.24995 104 Cl 5 px Cor( 2p) 1.99997 -7.22202 105 Cl 5 px Val( 3p) 1.88236 -0.34541 106 Cl 5 px Ryd( 4p) 0.00044 0.57002 107 Cl 5 py Cor( 2p) 1.99995 -7.22413 108 Cl 5 py Val( 3p) 1.79387 -0.36286 109 Cl 5 py Ryd( 4p) 0.00104 0.50336 110 Cl 5 pz Cor( 2p) 1.99999 -7.22113 111 Cl 5 pz Val( 3p) 1.92496 -0.33846 112 Cl 5 pz Ryd( 4p) 0.00031 0.52538 113 Cl 5 dxy Ryd( 3d) 0.00216 0.99699 114 Cl 5 dxz Ryd( 3d) 0.00034 0.86620 115 Cl 5 dyz Ryd( 3d) 0.00092 0.88415 116 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93195 117 Cl 5 dz2 Ryd( 3d) 0.00080 0.91546 118 Cl 6 S Cor( 1S) 2.00000 -100.48613 119 Cl 6 S Cor( 2S) 1.99978 -10.18451 120 Cl 6 S Val( 3S) 1.88727 -1.08997 121 Cl 6 S Ryd( 4S) 0.00015 0.71725 122 Cl 6 S Ryd( 5S) 0.00001 4.24995 123 Cl 6 px Cor( 2p) 1.99997 -7.22202 124 Cl 6 px Val( 3p) 1.88236 -0.34541 125 Cl 6 px Ryd( 4p) 0.00044 0.57002 126 Cl 6 py Cor( 2p) 1.99995 -7.22413 127 Cl 6 py Val( 3p) 1.79387 -0.36286 128 Cl 6 py Ryd( 4p) 0.00104 0.50336 129 Cl 6 pz Cor( 2p) 1.99999 -7.22113 130 Cl 6 pz Val( 3p) 1.92496 -0.33846 131 Cl 6 pz Ryd( 4p) 0.00031 0.52538 132 Cl 6 dxy Ryd( 3d) 0.00216 0.99699 133 Cl 6 dxz Ryd( 3d) 0.00034 0.86620 134 Cl 6 dyz Ryd( 3d) 0.00092 0.88415 135 Cl 6 dx2y2 Ryd( 3d) 0.00159 0.93195 136 Cl 6 dz2 Ryd( 3d) 0.00080 0.91546 137 Cl 7 S Cor( 1S) 2.00000 -100.48613 138 Cl 7 S Cor( 2S) 1.99978 -10.18451 139 Cl 7 S Val( 3S) 1.88727 -1.08997 140 Cl 7 S Ryd( 4S) 0.00015 0.71725 141 Cl 7 S Ryd( 5S) 0.00001 4.24995 142 Cl 7 px Cor( 2p) 1.99997 -7.22202 143 Cl 7 px Val( 3p) 1.88236 -0.34541 144 Cl 7 px Ryd( 4p) 0.00044 0.57002 145 Cl 7 py Cor( 2p) 1.99995 -7.22413 146 Cl 7 py Val( 3p) 1.79387 -0.36286 147 Cl 7 py Ryd( 4p) 0.00104 0.50336 148 Cl 7 pz Cor( 2p) 1.99999 -7.22113 149 Cl 7 pz Val( 3p) 1.92496 -0.33846 150 Cl 7 pz Ryd( 4p) 0.00031 0.52538 151 Cl 7 dxy Ryd( 3d) 0.00216 0.99699 152 Cl 7 dxz Ryd( 3d) 0.00034 0.86620 153 Cl 7 dyz Ryd( 3d) 0.00092 0.88415 154 Cl 7 dx2y2 Ryd( 3d) 0.00159 0.93195 155 Cl 7 dz2 Ryd( 3d) 0.00080 0.91546 156 Cl 8 S Cor( 1S) 2.00000 -100.48613 157 Cl 8 S Cor( 2S) 1.99978 -10.18451 158 Cl 8 S Val( 3S) 1.88727 -1.08997 159 Cl 8 S Ryd( 4S) 0.00015 0.71725 160 Cl 8 S Ryd( 5S) 0.00001 4.24995 161 Cl 8 px Cor( 2p) 1.99997 -7.22202 162 Cl 8 px Val( 3p) 1.88236 -0.34541 163 Cl 8 px Ryd( 4p) 0.00044 0.57002 164 Cl 8 py Cor( 2p) 1.99995 -7.22413 165 Cl 8 py Val( 3p) 1.79387 -0.36286 166 Cl 8 py Ryd( 4p) 0.00104 0.50336 167 Cl 8 pz Cor( 2p) 1.99999 -7.22113 168 Cl 8 pz Val( 3p) 1.92496 -0.33846 169 Cl 8 pz Ryd( 4p) 0.00031 0.52538 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99699 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86620 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88415 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93195 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91546 WARNING: Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32809 9.99942 1.60021 0.07229 11.67191 Al 2 1.32809 9.99942 1.60021 0.07229 11.67191 Br 3 -0.33621 27.99939 7.32410 0.01272 35.33621 Br 4 -0.33621 27.99939 7.32410 0.01272 35.33621 Cl 5 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 6 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 7 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 8 -0.49594 9.99970 7.48847 0.00777 17.49594 ======================================================================= * Total * 0.00000 115.99641 47.80250 0.20109 164.00000 Natural Population -------------------------------------------------------- Core 115.99641 ( 99.9969% of 116) Valence 47.80250 ( 99.5885% of 48) Natural Minimal Basis 163.79891 ( 99.8774% of 164) Natural Rydberg Basis 0.20109 ( 0.1226% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.62)3p( 0.98)3d( 0.05)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46)4d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.98518 1.01482 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98878 ( 97.893% of 48) ================== ============================ Total Lewis 162.98518 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83468 ( 0.509% of 164) Rydberg non-Lewis 0.18014 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01482 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96378) BD ( 1)Al 1 -Br 3 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 2. (1.96378) BD ( 1)Al 1 -Br 4 ( 14.13%) 0.3759*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 3. (1.97666) BD ( 1)Al 1 -Cl 6 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 -0.7230 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 4. (1.97666) BD ( 1)Al 1 -Cl 8 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 5. (1.96378) BD ( 1)Al 2 -Br 3 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 3 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 6. (1.96378) BD ( 1)Al 2 -Br 4 ( 14.13%) 0.3759*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 4 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 7. (1.97666) BD ( 1)Al 2 -Cl 5 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 -0.7230 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 8. (1.97666) BD ( 1)Al 2 -Cl 7 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99959) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99959) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Br 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99992) CR ( 2)Br 3 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99979) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99990) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 6)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99998) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 8)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR (10)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99993) CR (11)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99999) CR (12)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 31. (1.99998) CR (13)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 32. (1.99998) CR (14)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 33. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99992) CR ( 2)Br 4 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99979) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99990) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99998) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99999) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99995) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99993) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 45. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 48. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99978) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99978) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98127) LP ( 1)Br 3 s( 60.31%)p 0.66( 39.64%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6296 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 68. (1.94458) LP ( 2)Br 3 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 0.0000 0.0000 69. (1.98127) LP ( 1)Br 4 s( 60.31%)p 0.66( 39.64%)d 0.00( 0.05%) 0.0000 -0.0001 0.0001 0.7766 -0.0083 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.6296 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0040 0.0000 -0.0211 70. (1.94458) LP ( 2)Br 4 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 71. (1.98376) LP ( 1)Cl 5 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 72. (1.93371) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 -0.4976 -0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0215 0.0004 73. (1.92636) 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 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 74. (1.98376) LP ( 1)Cl 6 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 0.0002 0.4771 -0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 75. (1.93371) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 -0.4976 -0.0050 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0215 0.0004 76. (1.92636) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 -0.0211 0.0000 0.0000 77. (1.98376) LP ( 1)Cl 7 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 -0.0001 -0.2499 0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 78. (1.93371) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0000 -0.0215 0.0004 79. (1.92636) 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 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 80. (1.98376) LP ( 1)Cl 8 s( 70.97%)p 0.41( 29.02%)d 0.00( 0.02%) 0.0000 -0.0004 0.8424 0.0004 0.0012 0.0001 0.2499 -0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0000 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 81. (1.93371) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.88%)d 0.97( 0.06%) 0.0000 0.0000 0.0247 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 0.4976 0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0215 0.0004 82. (1.92636) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 83. (0.02418) RY*( 1)Al 1 s( 0.48%)p34.60( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 0.1953 -0.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 84. (0.02085) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.98%)d 2.23( 69.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1777 0.5275 0.0000 0.0000 0.0000 0.8308 0.0000 0.0000 0.0000 0.0000 85. (0.02019) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.32%)d 4.18( 80.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2000 -0.3914 0.0000 0.8982 0.0000 0.0000 0.0000 86. (0.00899) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.16%)d 5.57( 56.67%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 0.0245 -0.5753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4725 0.5861 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.8473 0.0000 0.0000 0.0000 -0.5298 0.0000 0.0000 0.0000 0.0000 89. (0.00216) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 0.3951 0.0000 0.0000 0.0000 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.29%)d99.99( 49.63%) 0.0000 0.0000 0.0140 0.0242 0.0101 0.0000 0.0586 0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.7037 91. (0.00067) RY*( 9)Al 1 s( 89.38%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 0.0198 0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0941 -0.2384 92. (0.00001) RY*(10)Al 1 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 93. (0.02418) RY*( 1)Al 2 s( 0.48%)p34.60( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 -0.1953 0.3571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8600 0.2999 94. (0.02085) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.98%)d 2.23( 69.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1777 -0.5275 0.0000 0.0000 0.0000 0.8308 0.0000 0.0000 0.0000 0.0000 95. (0.02019) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.32%)d 4.18( 80.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2000 0.3914 0.0000 0.8982 0.0000 0.0000 0.0000 96. (0.00899) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.16%)d 5.57( 56.67%) 0.0000 0.0000 0.0181 0.3182 0.0118 0.0000 -0.0245 0.5753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4725 0.5861 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0382 0.8473 0.0000 0.0000 0.0000 0.5298 0.0000 0.0000 0.0000 0.0000 99. (0.00216) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.39%)d 0.18( 15.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.9184 0.0000 -0.3951 0.0000 0.0000 0.0000 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.29%)d99.99( 49.63%) 0.0000 0.0000 0.0140 0.0242 0.0101 0.0000 -0.0586 -0.7067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0325 0.7037 101. (0.00067) RY*( 9)Al 2 s( 89.38%)p 0.05( 4.06%)d 0.07( 6.57%) 0.0000 0.0000 -0.0118 0.9429 -0.0672 0.0000 -0.0198 -0.2004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0941 -0.2384 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00050) RY*( 1)Br 3 s( 1.93%)p 0.12( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0806 0.1072 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5587 0.0000 -0.8163 104. (0.00043) RY*( 2)Br 3 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00042) RY*( 3)Br 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 106. (0.00034) RY*( 4)Br 3 s( 78.40%)p 0.06( 4.60%)d 0.22( 17.00%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3253 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.2134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 107. (0.00022) RY*( 5)Br 3 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 -0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 108. (0.00018) RY*( 6)Br 3 s( 12.44%)p 3.74( 46.53%)d 3.30( 41.04%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3521 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3073 109. (0.00006) RY*( 7)Br 3 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 110. (0.00002) RY*( 8)Br 3 s( 31.04%)p 0.84( 26.06%)d 1.38( 42.89%) 111. (0.00003) RY*( 9)Br 3 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 112. (0.00001) RY*(10)Br 3 s( 76.44%)p 0.30( 22.56%)d 0.01( 1.00%) 113. (0.00000) RY*(11)Br 3 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 114. (0.00000) RY*(12)Br 3 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 115. (0.00050) RY*( 1)Br 4 s( 1.93%)p 0.12( 0.22%)d50.60( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0806 0.1072 -0.0360 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5587 0.0000 -0.8163 116. (0.00043) RY*( 2)Br 4 s( 0.00%)p 1.00( 17.74%)d 4.64( 82.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00042) RY*( 3)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 118. (0.00034) RY*( 4)Br 4 s( 78.40%)p 0.06( 4.60%)d 0.22( 17.00%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3253 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.2134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3540 0.0000 0.2113 119. (0.00022) RY*( 5)Br 4 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 0.0000 0.0000 120. (0.00018) RY*( 6)Br 4 s( 12.44%)p 3.74( 46.53%)d 3.30( 41.04%) 0.0000 0.0000 0.0000 0.0108 0.0060 0.3521 -0.0167 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 -0.6817 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5621 0.0000 -0.3073 121. (0.00006) RY*( 7)Br 4 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 122. (0.00002) RY*( 8)Br 4 s( 31.04%)p 0.84( 26.06%)d 1.38( 42.89%) 123. (0.00003) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 124. (0.00001) RY*(10)Br 4 s( 76.44%)p 0.30( 22.56%)d 0.01( 1.00%) 125. (0.00000) RY*(11)Br 4 s( 99.75%)p 0.00( 0.23%)d 0.00( 0.03%) 126. (0.00000) RY*(12)Br 4 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 127. (0.00022) RY*( 1)Cl 5 s( 59.05%)p 0.29( 17.40%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 -0.0100 0.3913 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3531 0.0735 128. (0.00015) RY*( 2)Cl 5 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 0.0056 0.4169 0.0000 0.0192 0.1088 0.0000 0.0000 0.0000 0.1183 0.0000 0.0000 -0.8267 -0.2212 129. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.57( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 -0.6297 0.7679 0.0000 0.0000 130. (0.00011) RY*( 4)Cl 5 s( 0.96%)p49.89( 47.94%)d53.17( 51.09%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 0.0311 0.0931 0.0000 -0.0328 -0.6846 0.0000 0.0000 0.0000 0.6223 0.0000 0.0000 -0.0288 0.3504 131. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 132. (0.00003) RY*( 6)Cl 5 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 133. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 134. (0.00001) RY*( 8)Cl 5 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 135. (0.00000) RY*( 9)Cl 5 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 136. (0.00000) RY*(10)Cl 5 s( 1.63%)p 6.21( 10.11%)d54.26( 88.27%) 137. (0.00022) RY*( 1)Cl 6 s( 59.05%)p 0.29( 17.40%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 0.0100 -0.3913 0.0000 -0.0116 -0.1436 0.0000 0.0000 0.0000 0.3248 0.0000 0.0000 0.3531 0.0735 138. (0.00015) RY*( 2)Cl 6 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 -0.0056 -0.4169 0.0000 0.0192 0.1088 0.0000 0.0000 0.0000 -0.1183 0.0000 0.0000 -0.8267 -0.2212 139. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 1.38%)d71.57( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0226 0.1152 0.0000 0.6297 0.7679 0.0000 0.0000 140. (0.00011) RY*( 4)Cl 6 s( 0.96%)p49.89( 47.94%)d53.17( 51.09%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 -0.0311 -0.0931 0.0000 -0.0328 -0.6846 0.0000 0.0000 0.0000 -0.6223 0.0000 0.0000 -0.0288 0.3504 141. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 142. (0.00003) RY*( 6)Cl 6 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 143. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 144. (0.00001) RY*( 8)Cl 6 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 145. (0.00000) RY*( 9)Cl 6 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 146. (0.00000) RY*(10)Cl 6 s( 1.63%)p 6.21( 10.11%)d54.26( 88.27%) 147. (0.00022) RY*( 1)Cl 7 s( 59.05%)p 0.29( 17.40%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 -0.0100 0.3913 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 0.3248 0.0000 0.0000 0.3531 0.0735 148. (0.00015) RY*( 2)Cl 7 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 0.0056 0.4169 0.0000 -0.0192 -0.1088 0.0000 0.0000 0.0000 -0.1183 0.0000 0.0000 -0.8267 -0.2212 149. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 1.38%)d71.57( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 0.6297 0.7679 0.0000 0.0000 150. (0.00011) RY*( 4)Cl 7 s( 0.96%)p49.89( 47.94%)d53.17( 51.09%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 0.0311 0.0931 0.0000 0.0328 0.6846 0.0000 0.0000 0.0000 -0.6223 0.0000 0.0000 -0.0288 0.3504 151. (0.00006) RY*( 5)Cl 7 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 152. (0.00003) RY*( 6)Cl 7 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 153. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 154. (0.00001) RY*( 8)Cl 7 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 155. (0.00000) RY*( 9)Cl 7 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 156. (0.00000) RY*(10)Cl 7 s( 1.63%)p 6.21( 10.11%)d54.26( 88.27%) 157. (0.00022) RY*( 1)Cl 8 s( 59.05%)p 0.29( 17.40%)d 0.40( 23.55%) 0.0000 0.0000 0.0008 0.7681 -0.0219 0.0000 0.0100 -0.3913 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 -0.3248 0.0000 0.0000 0.3531 0.0735 158. (0.00015) RY*( 2)Cl 8 s( 6.76%)p 2.75( 18.61%)d11.05( 74.64%) 0.0000 0.0000 -0.0042 0.2588 -0.0239 0.0000 -0.0056 -0.4169 0.0000 -0.0192 -0.1088 0.0000 0.0000 0.0000 0.1183 0.0000 0.0000 -0.8267 -0.2212 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.38%)d71.57( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.1152 0.0000 -0.6297 0.7679 0.0000 0.0000 160. (0.00011) RY*( 4)Cl 8 s( 0.96%)p49.89( 47.94%)d53.17( 51.09%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 -0.0311 -0.0931 0.0000 0.0328 0.6846 0.0000 0.0000 0.0000 0.6223 0.0000 0.0000 -0.0288 0.3504 161. (0.00006) RY*( 5)Cl 8 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 162. (0.00003) RY*( 6)Cl 8 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 163. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 164. (0.00001) RY*( 8)Cl 8 s( 22.87%)p 1.66( 37.98%)d 1.71( 39.15%) 165. (0.00000) RY*( 9)Cl 8 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 166. (0.00000) RY*(10)Cl 8 s( 1.63%)p 6.21( 10.11%)d54.26( 88.27%) 167. (0.12803) BD*( 1)Al 1 -Br 3 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 -0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 168. (0.12803) BD*( 1)Al 1 -Br 4 ( 85.87%) 0.9267*Al 1 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 -0.0008 0.4498 0.0238 0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 0.1361 0.0000 0.0820 0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 -0.0001 0.0002 0.4454 0.0088 -0.0021 -0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 0.0110 -0.0001 0.0258 169. (0.08064) BD*( 1)Al 1 -Cl 6 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 6 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 -0.7230 0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 170. (0.08064) BD*( 1)Al 1 -Cl 8 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4367 0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 8 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 -0.4305 0.0096 0.0000 0.7230 -0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 171. (0.12803) BD*( 1)Al 2 -Br 3 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 3 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.5484 0.0041 0.0000 0.0000 0.0000 -0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 172. (0.12803) BD*( 1)Al 2 -Br 4 ( 85.87%) 0.9267*Al 2 s( 20.29%)p 3.79( 76.97%)d 0.14( 2.74%) 0.0000 0.0008 -0.4498 -0.0238 -0.0017 0.0002 -0.5367 -0.0154 0.0000 0.0000 0.0000 0.0002 0.6926 0.0416 0.0000 0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 4 s( 19.84%)p 4.03( 79.95%)d 0.01( 0.20%) 0.0000 0.0001 -0.0002 -0.4454 -0.0088 0.0021 0.0002 0.0000 0.0000 0.0000 0.7062 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.5484 -0.0041 0.0000 0.0000 0.0000 0.0353 0.0000 0.0000 0.0000 -0.0110 0.0001 -0.0258 173. (0.08064) BD*( 1)Al 2 -Cl 5 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 0.6953 0.0441 0.0000 0.0000 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 5 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 -0.7230 0.0227 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 174. (0.08064) BD*( 1)Al 2 -Cl 7 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.68%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4367 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0000 0.0000 0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 7 s( 28.95%)p 2.45( 70.87%)d 0.01( 0.18%) 0.0000 0.0000 0.5381 -0.0004 -0.0024 0.0000 0.4305 -0.0096 0.0000 0.7230 -0.0227 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 2. BD ( 1)Al 1 -Br 4 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 3. BD ( 1)Al 1 -Cl 6 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 4. BD ( 1)Al 1 -Cl 8 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 5. BD ( 1)Al 2 -Br 3 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 6. BD ( 1)Al 2 -Br 4 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 7. BD ( 1)Al 2 -Cl 5 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 8. BD ( 1)Al 2 -Cl 7 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 67. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 68. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 69. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 70. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 71. LP ( 1)Cl 5 -- -- 90.0 117.6 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 209.8 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 74. LP ( 1)Cl 6 -- -- 90.0 62.4 -- -- -- -- 75. LP ( 2)Cl 6 -- -- 90.0 330.2 -- -- -- -- 76. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 77. LP ( 1)Cl 7 -- -- 90.0 242.4 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 150.2 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 297.6 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 29.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 167. BD*( 1)Al 1 -Br 3 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 168. BD*( 1)Al 1 -Br 4 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 171. BD*( 1)Al 2 -Br 3 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 172. BD*( 1)Al 2 -Br 4 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 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 -Br 3 / 85. RY*( 3)Al 1 0.59 1.02 0.022 1. BD ( 1)Al 1 -Br 3 / 99. RY*( 7)Al 2 0.50 0.84 0.019 1. BD ( 1)Al 1 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.66 0.65 0.038 1. BD ( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 1.30 0.74 0.028 1. BD ( 1)Al 1 -Br 3 /171. BD*( 1)Al 2 -Br 3 0.69 0.65 0.019 1. BD ( 1)Al 1 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.19 0.65 0.034 1. BD ( 1)Al 1 -Br 3 /173. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 1. BD ( 1)Al 1 -Br 3 /174. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 0.59 1.02 0.022 2. BD ( 1)Al 1 -Br 4 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 6 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 8 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.19 0.65 0.034 2. BD ( 1)Al 1 -Br 4 /172. BD*( 1)Al 2 -Br 4 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 4 /173. BD*( 1)Al 2 -Cl 5 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 4 /174. BD*( 1)Al 2 -Cl 7 0.69 0.74 0.020 3. BD ( 1)Al 1 -Cl 6 / 84. RY*( 2)Al 1 0.87 1.13 0.028 3. BD ( 1)Al 1 -Cl 6 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 6 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 3. BD ( 1)Al 1 -Cl 6 /170. BD*( 1)Al 1 -Cl 8 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 8 / 84. RY*( 2)Al 1 0.87 1.13 0.028 4. BD ( 1)Al 1 -Cl 8 /167. BD*( 1)Al 1 -Br 3 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Br 4 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Cl 6 0.94 0.83 0.025 5. BD ( 1)Al 2 -Br 3 / 89. RY*( 7)Al 1 0.50 0.84 0.019 5. BD ( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 0.59 1.02 0.022 5. BD ( 1)Al 2 -Br 3 /167. BD*( 1)Al 1 -Br 3 0.69 0.65 0.019 5. BD ( 1)Al 2 -Br 3 /168. BD*( 1)Al 1 -Br 4 2.19 0.65 0.034 5. BD ( 1)Al 2 -Br 3 /169. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /170. BD*( 1)Al 1 -Cl 8 0.69 0.74 0.020 5. BD ( 1)Al 2 -Br 3 /172. BD*( 1)Al 2 -Br 4 2.66 0.65 0.038 5. BD ( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 5. BD ( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 / 89. RY*( 7)Al 1 0.50 0.84 0.019 6. BD ( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 0.59 1.02 0.022 6. BD ( 1)Al 2 -Br 4 /167. BD*( 1)Al 1 -Br 3 2.19 0.65 0.034 6. BD ( 1)Al 2 -Br 4 /168. BD*( 1)Al 1 -Br 4 0.69 0.65 0.019 6. BD ( 1)Al 2 -Br 4 /169. BD*( 1)Al 1 -Cl 6 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /170. BD*( 1)Al 1 -Cl 8 0.69 0.74 0.020 6. BD ( 1)Al 2 -Br 4 /171. BD*( 1)Al 2 -Br 3 2.66 0.65 0.038 6. BD ( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 5 1.30 0.74 0.028 6. BD ( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 7 1.30 0.74 0.028 7. BD ( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 0.87 1.13 0.028 7. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 7. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Cl 7 0.94 0.83 0.025 8. BD ( 1)Al 2 -Cl 7 / 94. RY*( 2)Al 2 0.87 1.13 0.028 8. BD ( 1)Al 2 -Cl 7 /171. BD*( 1)Al 2 -Br 3 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 7 /172. BD*( 1)Al 2 -Br 4 1.70 0.74 0.032 8. BD ( 1)Al 2 -Cl 7 /173. BD*( 1)Al 2 -Cl 5 0.94 0.83 0.025 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Br 3 0.65 4.93 0.052 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 4 0.65 4.93 0.052 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Br 3 0.65 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 4 0.65 4.93 0.052 20. CR ( 2)Br 3 / 83. RY*( 1)Al 1 0.59 68.58 0.181 20. CR ( 2)Br 3 / 85. RY*( 3)Al 1 1.35 68.55 0.272 20. CR ( 2)Br 3 / 93. RY*( 1)Al 2 0.59 68.58 0.181 20. CR ( 2)Br 3 / 95. RY*( 3)Al 2 1.35 68.55 0.272 34. CR ( 2)Br 4 / 83. RY*( 1)Al 1 0.59 68.58 0.181 34. CR ( 2)Br 4 / 85. RY*( 3)Al 1 1.35 68.55 0.272 34. CR ( 2)Br 4 / 93. RY*( 1)Al 2 0.59 68.58 0.181 34. CR ( 2)Br 4 / 95. RY*( 3)Al 2 1.35 68.55 0.272 48. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.63 10.60 0.074 48. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 1.71 10.60 0.121 48. CR ( 2)Cl 5 / 98. RY*( 6)Al 2 0.54 10.44 0.067 53. CR ( 2)Cl 6 / 83. RY*( 1)Al 1 0.63 10.60 0.074 53. CR ( 2)Cl 6 / 84. RY*( 2)Al 1 1.71 10.60 0.121 53. CR ( 2)Cl 6 / 88. RY*( 6)Al 1 0.54 10.44 0.067 58. CR ( 2)Cl 7 / 93. RY*( 1)Al 2 0.63 10.60 0.074 58. CR ( 2)Cl 7 / 94. RY*( 2)Al 2 1.71 10.60 0.121 58. CR ( 2)Cl 7 / 98. RY*( 6)Al 2 0.54 10.44 0.067 63. CR ( 2)Cl 8 / 83. RY*( 1)Al 1 0.63 10.60 0.074 63. CR ( 2)Cl 8 / 84. RY*( 2)Al 1 1.71 10.60 0.121 63. CR ( 2)Cl 8 / 88. RY*( 6)Al 1 0.54 10.44 0.067 67. LP ( 1)Br 3 / 83. RY*( 1)Al 1 0.65 1.29 0.026 67. LP ( 1)Br 3 / 85. RY*( 3)Al 1 1.37 1.26 0.037 67. LP ( 1)Br 3 / 89. RY*( 7)Al 1 0.53 1.08 0.022 67. LP ( 1)Br 3 / 93. RY*( 1)Al 2 0.65 1.29 0.026 67. LP ( 1)Br 3 / 95. RY*( 3)Al 2 1.37 1.26 0.037 67. LP ( 1)Br 3 / 99. RY*( 7)Al 2 0.53 1.08 0.022 68. LP ( 2)Br 3 /169. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 68. LP ( 2)Br 3 /170. BD*( 1)Al 1 -Cl 8 2.99 0.47 0.034 68. LP ( 2)Br 3 /173. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 68. LP ( 2)Br 3 /174. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 69. LP ( 1)Br 4 / 83. RY*( 1)Al 1 0.65 1.29 0.026 69. LP ( 1)Br 4 / 85. RY*( 3)Al 1 1.37 1.26 0.037 69. LP ( 1)Br 4 / 89. RY*( 7)Al 1 0.53 1.08 0.022 69. LP ( 1)Br 4 / 93. RY*( 1)Al 2 0.65 1.29 0.026 69. LP ( 1)Br 4 / 95. RY*( 3)Al 2 1.37 1.26 0.037 69. LP ( 1)Br 4 / 99. RY*( 7)Al 2 0.53 1.08 0.022 70. LP ( 2)Br 4 /169. BD*( 1)Al 1 -Cl 6 2.99 0.47 0.034 70. LP ( 2)Br 4 /170. BD*( 1)Al 1 -Cl 8 2.99 0.47 0.034 70. LP ( 2)Br 4 /173. BD*( 1)Al 2 -Cl 5 2.99 0.47 0.034 70. LP ( 2)Br 4 /174. BD*( 1)Al 2 -Cl 7 2.99 0.47 0.034 71. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.75 1.30 0.028 71. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 1.95 1.29 0.045 71. LP ( 1)Cl 5 / 98. RY*( 6)Al 2 0.90 1.14 0.029 71. LP ( 1)Cl 5 /174. BD*( 1)Al 2 -Cl 7 0.95 0.99 0.028 72. LP ( 2)Cl 5 / 93. RY*( 1)Al 2 2.14 0.75 0.036 72. LP ( 2)Cl 5 / 94. RY*( 2)Al 2 0.50 0.75 0.018 72. LP ( 2)Cl 5 / 97. RY*( 5)Al 2 0.53 0.64 0.017 72. LP ( 2)Cl 5 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 72. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 72. LP ( 2)Cl 5 /174. BD*( 1)Al 2 -Cl 7 6.30 0.45 0.048 73. LP ( 3)Cl 5 / 95. RY*( 3)Al 2 1.23 0.72 0.027 73. LP ( 3)Cl 5 / 96. RY*( 4)Al 2 1.74 0.76 0.033 73. LP ( 3)Cl 5 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 73. LP ( 3)Cl 5 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 74. LP ( 1)Cl 6 / 83. RY*( 1)Al 1 0.75 1.30 0.028 74. LP ( 1)Cl 6 / 84. RY*( 2)Al 1 1.95 1.29 0.045 74. LP ( 1)Cl 6 / 88. RY*( 6)Al 1 0.90 1.14 0.029 74. LP ( 1)Cl 6 /170. BD*( 1)Al 1 -Cl 8 0.95 0.99 0.028 75. LP ( 2)Cl 6 / 83. RY*( 1)Al 1 2.14 0.75 0.036 75. LP ( 2)Cl 6 / 84. RY*( 2)Al 1 0.50 0.75 0.018 75. LP ( 2)Cl 6 / 87. RY*( 5)Al 1 0.53 0.64 0.017 75. LP ( 2)Cl 6 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 75. LP ( 2)Cl 6 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 75. LP ( 2)Cl 6 /170. BD*( 1)Al 1 -Cl 8 6.30 0.45 0.048 76. LP ( 3)Cl 6 / 85. RY*( 3)Al 1 1.23 0.72 0.027 76. LP ( 3)Cl 6 / 86. RY*( 4)Al 1 1.74 0.76 0.033 76. LP ( 3)Cl 6 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 76. LP ( 3)Cl 6 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 77. LP ( 1)Cl 7 / 93. RY*( 1)Al 2 0.75 1.30 0.028 77. LP ( 1)Cl 7 / 94. RY*( 2)Al 2 1.95 1.29 0.045 77. LP ( 1)Cl 7 / 98. RY*( 6)Al 2 0.90 1.14 0.029 77. LP ( 1)Cl 7 /173. BD*( 1)Al 2 -Cl 5 0.95 0.99 0.028 78. LP ( 2)Cl 7 / 93. RY*( 1)Al 2 2.14 0.75 0.036 78. LP ( 2)Cl 7 / 94. RY*( 2)Al 2 0.50 0.75 0.018 78. LP ( 2)Cl 7 / 97. RY*( 5)Al 2 0.53 0.64 0.017 78. LP ( 2)Cl 7 /171. BD*( 1)Al 2 -Br 3 2.84 0.36 0.029 78. LP ( 2)Cl 7 /172. BD*( 1)Al 2 -Br 4 2.84 0.36 0.029 78. LP ( 2)Cl 7 /173. BD*( 1)Al 2 -Cl 5 6.30 0.45 0.048 79. LP ( 3)Cl 7 / 95. RY*( 3)Al 2 1.23 0.72 0.027 79. LP ( 3)Cl 7 / 96. RY*( 4)Al 2 1.74 0.76 0.033 79. LP ( 3)Cl 7 /171. BD*( 1)Al 2 -Br 3 6.38 0.36 0.043 79. LP ( 3)Cl 7 /172. BD*( 1)Al 2 -Br 4 6.38 0.36 0.043 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 0.75 1.30 0.028 80. LP ( 1)Cl 8 / 84. RY*( 2)Al 1 1.95 1.29 0.045 80. LP ( 1)Cl 8 / 88. RY*( 6)Al 1 0.90 1.14 0.029 80. LP ( 1)Cl 8 /169. BD*( 1)Al 1 -Cl 6 0.95 0.99 0.028 81. LP ( 2)Cl 8 / 83. RY*( 1)Al 1 2.14 0.75 0.036 81. LP ( 2)Cl 8 / 84. RY*( 2)Al 1 0.50 0.75 0.018 81. LP ( 2)Cl 8 / 87. RY*( 5)Al 1 0.53 0.64 0.017 81. LP ( 2)Cl 8 /167. BD*( 1)Al 1 -Br 3 2.84 0.36 0.029 81. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Br 4 2.84 0.36 0.029 81. LP ( 2)Cl 8 /169. BD*( 1)Al 1 -Cl 6 6.30 0.45 0.048 82. LP ( 3)Cl 8 / 85. RY*( 3)Al 1 1.23 0.72 0.027 82. LP ( 3)Cl 8 / 86. RY*( 4)Al 1 1.74 0.76 0.033 82. LP ( 3)Cl 8 /167. BD*( 1)Al 1 -Br 3 6.38 0.36 0.043 82. LP ( 3)Cl 8 /168. BD*( 1)Al 1 -Br 4 6.38 0.36 0.043 167. BD*( 1)Al 1 -Br 3 / 83. RY*( 1)Al 1 0.86 0.40 0.060 167. BD*( 1)Al 1 -Br 3 / 85. RY*( 3)Al 1 2.10 0.37 0.091 167. BD*( 1)Al 1 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 167. BD*( 1)Al 1 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 167. BD*( 1)Al 1 -Br 3 /169. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 167. BD*( 1)Al 1 -Br 3 /170. BD*( 1)Al 1 -Cl 8 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 4 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 168. BD*( 1)Al 1 -Br 4 /169. BD*( 1)Al 1 -Cl 6 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 4 /170. BD*( 1)Al 1 -Cl 8 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 / 93. RY*( 1)Al 2 0.86 0.40 0.060 171. BD*( 1)Al 2 -Br 3 / 95. RY*( 3)Al 2 2.10 0.37 0.091 171. BD*( 1)Al 2 -Br 3 /104. RY*( 2)Br 3 0.53 0.85 0.075 171. BD*( 1)Al 2 -Br 3 /109. RY*( 7)Br 3 0.53 0.56 0.061 171. BD*( 1)Al 2 -Br 3 /173. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 171. BD*( 1)Al 2 -Br 3 /174. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 / 93. RY*( 1)Al 2 0.86 0.40 0.060 172. BD*( 1)Al 2 -Br 4 / 95. RY*( 3)Al 2 2.10 0.37 0.091 172. BD*( 1)Al 2 -Br 4 /116. RY*( 2)Br 4 0.53 0.85 0.075 172. BD*( 1)Al 2 -Br 4 /121. RY*( 7)Br 4 0.53 0.56 0.061 172. BD*( 1)Al 2 -Br 4 /173. BD*( 1)Al 2 -Cl 5 1.82 0.09 0.036 172. BD*( 1)Al 2 -Br 4 /174. BD*( 1)Al 2 -Cl 7 1.82 0.09 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96378 -0.63029 168(g),172(v),169(g),170(g) 171(g),173(v),174(v),85(g) 99(v) 2. BD ( 1)Al 1 -Br 4 1.96378 -0.63029 167(g),171(v),169(g),170(g) 172(g),173(v),174(v),85(g) 99(v) 3. BD ( 1)Al 1 -Cl 6 1.97666 -0.71860 167(g),168(g),170(g),84(g) 4. BD ( 1)Al 1 -Cl 8 1.97666 -0.71860 167(g),168(g),169(g),84(g) 5. BD ( 1)Al 2 -Br 3 1.96378 -0.63029 172(g),168(v),173(g),174(g) 167(g),169(v),170(v),95(g) 89(v) 6. BD ( 1)Al 2 -Br 4 1.96378 -0.63029 171(g),167(v),173(g),174(g) 168(g),169(v),170(v),95(g) 89(v) 7. BD ( 1)Al 2 -Cl 5 1.97666 -0.71860 171(g),172(g),174(g),94(g) 8. BD ( 1)Al 2 -Cl 7 1.97666 -0.71860 171(g),172(g),173(g),94(g) 9. CR ( 1)Al 1 2.00000 -55.47136 10. CR ( 2)Al 1 1.99959 -4.90836 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79631 12. CR ( 4)Al 1 1.99997 -2.79342 13. CR ( 5)Al 1 1.99992 -2.79829 14. CR ( 1)Al 2 2.00000 -55.47136 15. CR ( 2)Al 2 1.99959 -4.90836 167(v),168(v) 16. CR ( 3)Al 2 1.99993 -2.79631 17. CR ( 4)Al 2 1.99997 -2.79342 18. CR ( 5)Al 2 1.99992 -2.79829 19. CR ( 1)Br 3 2.00000 -476.58802 20. CR ( 2)Br 3 1.99992 -68.16336 85(v),95(v),83(v),93(v) 21. CR ( 3)Br 3 1.99979 -8.37871 22. CR ( 4)Br 3 1.99999 -54.68516 23. CR ( 5)Br 3 1.99990 -8.36560 24. CR ( 6)Br 3 2.00000 -54.68296 25. CR ( 7)Br 3 1.99998 -8.36099 26. CR ( 8)Br 3 1.99999 -54.68451 27. CR ( 9)Br 3 1.99995 -8.36516 28. CR ( 10)Br 3 1.99999 -2.71249 29. CR ( 11)Br 3 1.99993 -2.71655 30. CR ( 12)Br 3 1.99999 -2.71187 31. CR ( 13)Br 3 1.99998 -2.71253 32. CR ( 14)Br 3 1.99998 -2.71473 33. CR ( 1)Br 4 2.00000 -476.58802 34. CR ( 2)Br 4 1.99992 -68.16336 85(v),95(v),83(v),93(v) 35. CR ( 3)Br 4 1.99979 -8.37871 36. CR ( 4)Br 4 1.99999 -54.68516 37. CR ( 5)Br 4 1.99990 -8.36560 38. CR ( 6)Br 4 2.00000 -54.68296 39. CR ( 7)Br 4 1.99998 -8.36099 40. CR ( 8)Br 4 1.99999 -54.68451 41. CR ( 9)Br 4 1.99995 -8.36516 42. CR ( 10)Br 4 1.99999 -2.71249 43. CR ( 11)Br 4 1.99993 -2.71655 44. CR ( 12)Br 4 1.99999 -2.71187 45. CR ( 13)Br 4 1.99998 -2.71253 46. CR ( 14)Br 4 1.99998 -2.71473 47. CR ( 1)Cl 5 2.00000 -100.48615 48. CR ( 2)Cl 5 1.99978 -10.18560 94(v),93(v),98(v) 49. CR ( 3)Cl 5 1.99997 -7.22202 50. CR ( 4)Cl 5 1.99995 -7.22411 51. CR ( 5)Cl 5 1.99999 -7.22113 52. CR ( 1)Cl 6 2.00000 -100.48615 53. CR ( 2)Cl 6 1.99978 -10.18560 84(v),83(v),88(v) 54. CR ( 3)Cl 6 1.99997 -7.22202 55. CR ( 4)Cl 6 1.99995 -7.22411 56. CR ( 5)Cl 6 1.99999 -7.22113 57. CR ( 1)Cl 7 2.00000 -100.48615 58. CR ( 2)Cl 7 1.99978 -10.18560 94(v),93(v),98(v) 59. CR ( 3)Cl 7 1.99997 -7.22202 60. CR ( 4)Cl 7 1.99995 -7.22411 61. CR ( 5)Cl 7 1.99999 -7.22113 62. CR ( 1)Cl 8 2.00000 -100.48615 63. CR ( 2)Cl 8 1.99978 -10.18560 84(v),83(v),88(v) 64. CR ( 3)Cl 8 1.99997 -7.22202 65. CR ( 4)Cl 8 1.99995 -7.22411 66. CR ( 5)Cl 8 1.99999 -7.22113 67. LP ( 1)Br 3 1.98127 -0.87164 85(v),95(v),83(v),93(v) 89(v),99(v) 68. LP ( 2)Br 3 1.94458 -0.36158 169(v),170(v),173(v),174(v) 69. LP ( 1)Br 4 1.98127 -0.87164 85(v),95(v),83(v),93(v) 89(v),99(v) 70. LP ( 2)Br 4 1.94458 -0.36158 169(v),170(v),173(v),174(v) 71. LP ( 1)Cl 5 1.98376 -0.88365 94(v),174(v),98(v),93(v) 72. LP ( 2)Cl 5 1.93371 -0.33756 174(v),171(v),172(v),93(v) 97(v) 73. LP ( 3)Cl 5 1.92636 -0.33866 171(v),172(v),96(v),95(v) 74. LP ( 1)Cl 6 1.98376 -0.88365 84(v),170(v),88(v),83(v) 75. LP ( 2)Cl 6 1.93371 -0.33756 170(v),167(v),168(v),83(v) 87(v) 76. LP ( 3)Cl 6 1.92636 -0.33866 167(v),168(v),86(v),85(v) 77. LP ( 1)Cl 7 1.98376 -0.88365 94(v),173(v),98(v),93(v) 78. LP ( 2)Cl 7 1.93371 -0.33756 173(v),171(v),172(v),93(v) 97(v) 79. LP ( 3)Cl 7 1.92636 -0.33866 171(v),172(v),96(v),95(v) 80. LP ( 1)Cl 8 1.98376 -0.88365 84(v),169(v),88(v),83(v) 81. LP ( 2)Cl 8 1.93371 -0.33756 169(v),167(v),168(v),83(v) 87(v) 82. LP ( 3)Cl 8 1.92636 -0.33866 167(v),168(v),86(v),85(v) 83. RY*( 1)Al 1 0.02418 0.41637 84. RY*( 2)Al 1 0.02085 0.41034 85. RY*( 3)Al 1 0.02019 0.38491 86. RY*( 4)Al 1 0.00899 0.41863 87. RY*( 5)Al 1 0.00373 0.29881 88. RY*( 6)Al 1 0.00371 0.25628 89. RY*( 7)Al 1 0.00216 0.21173 90. RY*( 8)Al 1 0.00197 0.31977 91. RY*( 9)Al 1 0.00067 0.21282 92. RY*( 10)Al 1 0.00001 1.98537 93. RY*( 1)Al 2 0.02418 0.41637 94. RY*( 2)Al 2 0.02085 0.41034 95. RY*( 3)Al 2 0.02019 0.38491 96. RY*( 4)Al 2 0.00899 0.41863 97. RY*( 5)Al 2 0.00373 0.29881 98. RY*( 6)Al 2 0.00371 0.25628 99. RY*( 7)Al 2 0.00216 0.21173 100. RY*( 8)Al 2 0.00197 0.31977 101. RY*( 9)Al 2 0.00067 0.21282 102. RY*( 10)Al 2 0.00001 1.98537 103. RY*( 1)Br 3 0.00050 0.58438 104. RY*( 2)Br 3 0.00043 0.86658 105. RY*( 3)Br 3 0.00042 0.47024 106. RY*( 4)Br 3 0.00034 0.85334 107. RY*( 5)Br 3 0.00022 0.45522 108. RY*( 6)Br 3 0.00018 1.58960 109. RY*( 7)Br 3 0.00006 0.57517 110. RY*( 8)Br 3 0.00002 1.50718 111. RY*( 9)Br 3 0.00003 0.56612 112. RY*( 10)Br 3 0.00001 10.11100 113. RY*( 11)Br 3 0.00000 52.50759 114. RY*( 12)Br 3 0.00000 21.96942 115. RY*( 1)Br 4 0.00050 0.58438 116. RY*( 2)Br 4 0.00043 0.86658 117. RY*( 3)Br 4 0.00042 0.47024 118. RY*( 4)Br 4 0.00034 0.85334 119. RY*( 5)Br 4 0.00022 0.45522 120. RY*( 6)Br 4 0.00018 1.58960 121. RY*( 7)Br 4 0.00006 0.57517 122. RY*( 8)Br 4 0.00002 1.50718 123. RY*( 9)Br 4 0.00003 0.56612 124. RY*( 10)Br 4 0.00001 10.11100 125. RY*( 11)Br 4 0.00000 52.50759 126. RY*( 12)Br 4 0.00000 21.96942 127. RY*( 1)Cl 5 0.00022 0.84474 128. RY*( 2)Cl 5 0.00015 0.85822 129. RY*( 3)Cl 5 0.00011 0.87156 130. RY*( 4)Cl 5 0.00011 0.65483 131. RY*( 5)Cl 5 0.00006 0.56162 132. RY*( 6)Cl 5 0.00003 0.79178 133. RY*( 7)Cl 5 0.00001 0.84274 134. RY*( 8)Cl 5 0.00001 0.73742 135. RY*( 9)Cl 5 0.00000 4.17278 136. RY*( 10)Cl 5 0.00000 0.82256 137. RY*( 1)Cl 6 0.00022 0.84474 138. RY*( 2)Cl 6 0.00015 0.85822 139. RY*( 3)Cl 6 0.00011 0.87156 140. RY*( 4)Cl 6 0.00011 0.65483 141. RY*( 5)Cl 6 0.00006 0.56162 142. RY*( 6)Cl 6 0.00003 0.79178 143. RY*( 7)Cl 6 0.00001 0.84274 144. RY*( 8)Cl 6 0.00001 0.73742 145. RY*( 9)Cl 6 0.00000 4.17278 146. RY*( 10)Cl 6 0.00000 0.82256 147. RY*( 1)Cl 7 0.00022 0.84474 148. RY*( 2)Cl 7 0.00015 0.85822 149. RY*( 3)Cl 7 0.00011 0.87156 150. RY*( 4)Cl 7 0.00011 0.65483 151. RY*( 5)Cl 7 0.00006 0.56162 152. RY*( 6)Cl 7 0.00003 0.79178 153. RY*( 7)Cl 7 0.00001 0.84274 154. RY*( 8)Cl 7 0.00001 0.73742 155. RY*( 9)Cl 7 0.00000 4.17278 156. RY*( 10)Cl 7 0.00000 0.82256 157. RY*( 1)Cl 8 0.00022 0.84474 158. RY*( 2)Cl 8 0.00015 0.85822 159. RY*( 3)Cl 8 0.00011 0.87156 160. RY*( 4)Cl 8 0.00011 0.65483 161. RY*( 5)Cl 8 0.00006 0.56162 162. RY*( 6)Cl 8 0.00003 0.79178 163. RY*( 7)Cl 8 0.00001 0.84274 164. RY*( 8)Cl 8 0.00001 0.73742 165. RY*( 9)Cl 8 0.00000 4.17278 166. RY*( 10)Cl 8 0.00000 0.82256 167. BD*( 1)Al 1 -Br 3 0.12803 0.01759 168(g),172(v),171(g),85(g) 169(g),170(g),83(g),104(g) 109(g) 168. BD*( 1)Al 1 -Br 4 0.12803 0.01759 167(g),172(g),171(v),85(g) 169(g),170(g),83(g),116(g) 121(g) 169. BD*( 1)Al 1 -Cl 6 0.08064 0.11131 170. BD*( 1)Al 1 -Cl 8 0.08064 0.11131 171. BD*( 1)Al 2 -Br 3 0.12803 0.01759 172(g),167(g),168(v),95(g) 173(g),174(g),93(g),104(g) 109(g) 172. BD*( 1)Al 2 -Br 4 0.12803 0.01759 168(g),171(g),167(v),95(g) 173(g),174(g),93(g),116(g) 121(g) 173. BD*( 1)Al 2 -Cl 5 0.08064 0.11131 174. BD*( 1)Al 2 -Cl 7 0.08064 0.11131 ------------------------------- Total Lewis 162.98518 ( 99.3812%) Valence non-Lewis 0.83468 ( 0.5090%) Rydberg non-Lewis 0.18014 ( 0.1098%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6838 -3.9889 -3.5106 0.0031 0.0094 0.0119 Low frequencies --- 10.4521 65.1235 88.4892 Diagonal vibrational polarizability: 91.5102851 212.8866771 44.9789449 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 B2U AU B3G Frequencies -- 10.4521 65.1235 88.4887 Red. masses -- 41.2140 34.9689 48.0263 Frc consts -- 0.0027 0.0874 0.2216 IR Inten -- 0.7506 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 4 35 0.00 0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 5 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 0.37 -0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.37 -0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 89.4030 109.7036 114.5679 Red. masses -- 36.2350 43.9225 32.6720 Frc consts -- 0.1706 0.3114 0.2527 IR Inten -- 0.0000 7.2209 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.19 0.00 0.00 0.00 0.00 0.16 0.00 0.38 0.00 2 13 0.19 0.00 0.00 0.00 0.00 0.16 0.00 -0.38 0.00 3 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.15 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 6 17 -0.45 0.15 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 0.45 -0.15 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.15 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 126.1856 134.6384 136.7714 Red. masses -- 40.2102 44.4679 39.0510 Frc consts -- 0.3772 0.4749 0.4304 IR Inten -- 10.8741 0.0000 4.2605 Atom AN X Y Z X Y Z X Y Z 1 13 0.16 0.00 0.00 0.00 0.00 -0.36 0.00 0.35 0.00 2 13 0.16 0.00 0.00 0.00 0.00 0.36 0.00 0.35 0.00 3 35 0.25 0.00 0.00 0.36 0.00 0.00 0.00 -0.26 0.00 4 35 0.25 0.00 0.00 -0.36 0.00 0.00 0.00 -0.26 0.00 5 17 -0.35 -0.29 0.00 0.00 0.00 -0.35 -0.36 0.16 0.00 6 17 -0.35 0.29 0.00 0.00 0.00 0.35 0.36 0.16 0.00 7 17 -0.35 0.29 0.00 0.00 0.00 -0.35 0.36 0.16 0.00 8 17 -0.35 -0.29 0.00 0.00 0.00 0.35 -0.36 0.16 0.00 10 11 12 AG B2G B3U Frequencies -- 163.6648 222.3528 255.0655 Red. masses -- 52.4633 32.2114 37.9425 Frc consts -- 0.8280 0.9383 1.4544 IR Inten -- 0.0000 0.0000 74.0037 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 0.00 0.00 0.00 0.00 0.67 0.45 0.00 0.00 2 13 0.31 0.00 0.00 0.00 0.00 -0.67 0.45 0.00 0.00 3 35 0.00 0.00 0.46 0.22 0.00 0.00 -0.27 0.00 0.00 4 35 0.00 0.00 -0.46 -0.22 0.00 0.00 -0.27 0.00 0.00 5 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 7 17 -0.13 0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 8 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 262.2967 366.1526 471.0727 Red. masses -- 37.5052 30.4739 30.3451 Frc consts -- 1.5203 2.4071 3.9675 IR Inten -- 0.0000 143.6377 350.6242 Atom AN X Y Z X Y Z X Y Z 1 13 0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 2 13 -0.41 0.00 0.00 0.00 0.00 0.68 0.55 0.00 0.00 3 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 4 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 5 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 7 17 -0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 8 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 16 17 18 AG B1G B2U Frequencies -- 502.9282 595.7055 601.8026 Red. masses -- 29.7566 29.1831 29.1477 Frc consts -- 4.4345 6.1016 6.2196 IR Inten -- 0.0000 0.0000 294.1391 Atom AN X Y Z X Y Z X Y Z 1 13 0.58 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.58 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 6 17 -0.16 -0.24 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 7 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 8 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3388.247825957.056166036.98148 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02556 0.01454 0.01435 Rotational constants (GHZ): 0.53265 0.30296 0.29895 Zero-point vibrational energy 25817.7 (Joules/Mol) 6.17057 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.04 93.70 127.32 128.63 157.84 (Kelvin) 164.84 181.55 193.71 196.78 235.48 319.92 366.98 377.39 526.81 677.77 723.60 857.09 865.86 Zero-point correction= 0.009833 (Hartree/Particle) Thermal correction to Energy= 0.022577 Thermal correction to Enthalpy= 0.023521 Thermal correction to Gibbs Free Energy= -0.033414 Sum of electronic and zero-point Energies= -7469.532816 Sum of electronic and thermal Energies= -7469.520072 Sum of electronic and thermal Enthalpies= -7469.519128 Sum of electronic and thermal Free Energies= -7469.576064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.167 36.833 119.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.411 Vibrational 12.390 30.871 45.953 Vibration 1 0.593 1.987 7.923 Vibration 2 0.597 1.971 4.296 Vibration 3 0.601 1.957 3.693 Vibration 4 0.602 1.957 3.673 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.937 3.190 Vibration 7 0.611 1.927 3.003 Vibration 8 0.613 1.919 2.879 Vibration 9 0.614 1.917 2.849 Vibration 10 0.623 1.887 2.507 Vibration 11 0.648 1.807 1.940 Vibration 12 0.665 1.754 1.695 Vibration 13 0.670 1.742 1.646 Vibration 14 0.739 1.542 1.096 Vibration 15 0.828 1.314 0.735 Vibration 16 0.858 1.244 0.651 Vibration 17 0.953 1.041 0.457 Vibration 18 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.234152D+16 15.369499 35.389578 Total V=0 0.780821D+20 19.892551 45.804292 Vib (Bot) 0.914389D+01 0.961131 2.213086 Vib (Bot) 1 0.198240D+02 1.297191 2.986893 Vib (Bot) 2 0.316897D+01 0.500918 1.153407 Vib (Bot) 3 0.232413D+01 0.366260 0.843344 Vib (Bot) 4 0.229999D+01 0.361727 0.832907 Vib (Bot) 5 0.186707D+01 0.271162 0.624372 Vib (Bot) 6 0.178592D+01 0.251862 0.579934 Vib (Bot) 7 0.161712D+01 0.208743 0.480649 Vib (Bot) 8 0.151238D+01 0.179661 0.413684 Vib (Bot) 9 0.148796D+01 0.172592 0.397408 Vib (Bot) 10 0.123383D+01 0.091257 0.210127 Vib (Bot) 11 0.888713D+00 -0.051238 -0.117981 Vib (Bot) 12 0.763331D+00 -0.117287 -0.270064 Vib (Bot) 13 0.739665D+00 -0.130965 -0.301558 Vib (Bot) 14 0.498523D+00 -0.302315 -0.696105 Vib (Bot) 15 0.357740D+00 -0.446432 -1.027948 Vib (Bot) 16 0.325942D+00 -0.486859 -1.121035 Vib (Bot) 17 0.251767D+00 -0.599001 -1.379252 Vib (Bot) 18 0.247661D+00 -0.606143 -1.395696 Vib (V=0) 0.304919D+06 5.484184 12.627800 Vib (V=0) 1 0.203303D+02 1.308144 3.012112 Vib (V=0) 2 0.370817D+01 0.569160 1.310540 Vib (V=0) 3 0.287730D+01 0.458985 1.056853 Vib (V=0) 4 0.285372D+01 0.455411 1.048622 Vib (V=0) 5 0.243286D+01 0.386118 0.889069 Vib (V=0) 6 0.235459D+01 0.371916 0.856367 Vib (V=0) 7 0.219266D+01 0.340971 0.785114 Vib (V=0) 8 0.209289D+01 0.320746 0.738545 Vib (V=0) 9 0.206972D+01 0.315912 0.727415 Vib (V=0) 10 0.183130D+01 0.262759 0.605024 Vib (V=0) 11 0.151971D+01 0.181761 0.418520 Vib (V=0) 12 0.141251D+01 0.149991 0.345368 Vib (V=0) 13 0.139281D+01 0.143891 0.331321 Vib (V=0) 14 0.120606D+01 0.081370 0.187362 Vib (V=0) 15 0.111480D+01 0.047197 0.108674 Vib (V=0) 16 0.109686D+01 0.040150 0.092449 Vib (V=0) 17 0.105981D+01 0.025228 0.058089 Vib (V=0) 18 0.105797D+01 0.024475 0.056356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.987870D+06 5.994700 13.803306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000157105 0.000000000 0.000000000 2 13 -0.000157105 0.000000000 0.000000000 3 35 0.000000000 0.000000000 0.000149770 4 35 0.000000000 0.000000000 -0.000149770 5 17 0.000025963 0.000003531 0.000000000 6 17 -0.000025963 0.000003531 0.000000000 7 17 0.000025963 -0.000003531 0.000000000 8 17 -0.000025963 -0.000003531 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157105 RMS 0.000063565 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 --- 0.00018 0.00561 0.01089 0.01623 0.01624 Eigenvalues --- 0.02105 0.02452 0.02848 0.03145 0.04807 Eigenvalues --- 0.08117 0.11132 0.12966 0.17894 0.26027 Eigenvalues --- 0.29326 0.39748 0.40470 Angle between quadratic step and forces= 51.43 degrees. ClnCor: largest displacement from symmetrization is 7.28D-09 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.65D-25 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.20073 0.00016 0.00000 0.00052 0.00052 3.20125 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.20073 -0.00016 0.00000 -0.00052 -0.00052 -3.20125 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.31460 0.00015 0.00000 0.00117 0.00117 3.31577 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.31460 -0.00015 0.00000 -0.00117 -0.00117 -3.31577 X5 -5.17784 0.00003 0.00000 0.00113 0.00113 -5.17671 Y5 3.43889 0.00000 0.00000 0.00080 0.00080 3.43969 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.17784 -0.00003 0.00000 -0.00113 -0.00113 5.17671 Y6 3.43889 0.00000 0.00000 0.00080 0.00080 3.43969 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -5.17784 0.00003 0.00000 0.00113 0.00113 -5.17671 Y7 -3.43889 0.00000 0.00000 -0.00080 -0.00080 -3.43969 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.17784 -0.00003 0.00000 -0.00113 -0.00113 5.17671 Y8 -3.43889 0.00000 0.00000 -0.00080 -0.00080 -3.43969 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-3.210638D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|TP D17|10-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connect ivity||Al2Br2Cl4 bridging||0,1|Al,1.693753,0.,0.|Al,-1.693753,0.,0.|Br ,0.,0.,1.754012|Br,0.,0.,-1.754012|Cl,-2.739994,1.819782,0.|Cl,2.73999 4,1.819782,0.|Cl,-2.739994,-1.819782,0.|Cl,2.739994,-1.819782,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-7469.5426494|RMSD=8.115e-009|RMSF= 6.356e-005|ZeroPoint=0.0098334|Thermal=0.022577|Dipole=0.,0.,0.|Dipole Deriv=2.2124965,0.,0.,0.,1.7487446,0.,0.,0.,1.3288571,2.2124965,0.,0., 0.,1.7487446,0.,0.,0.,1.3288571,-0.9347547,0.,0.,0.,-0.1649735,0.,0.,0 .,-0.6561691,-0.9347547,0.,0.,0.,-0.1649735,0.,0.,0.,-0.6561691,-0.638 8709,0.2604053,0.,0.3626175,-0.7918856,0.,0.,0.,-0.336344,-0.6388709,- 0.2604053,0.,-0.3626175,-0.7918856,0.,0.,0.,-0.336344,-0.6388709,-0.26 04053,0.,-0.3626175,-0.7918856,0.,0.,0.,-0.336344,-0.6388709,0.2604053 ,0.,0.3626175,-0.7918856,0.,0.,0.,-0.336344|Polar=128.0550772,0.,113.1 39689,0.,0.,93.8667167|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NIm ag=0||0.15831435,0.,0.24933586,0.00000001,0.,0.07647296,-0.01892773,0. ,0.,0.15831434,0.,0.00340524,0.,0.,0.24933586,0.,0.,0.03557292,0.,0.,0 .07647295,-0.02755117,0.,0.01435385,-0.02755117,0.,-0.01435385,0.06775 168,0.,-0.00637893,0.,0.,-0.00637893,0.,0.,0.01355899,0.02471567,0.,-0 .04229004,-0.02471567,0.,-0.04229004,0.,0.,0.09681903,-0.02755118,0.,- 0.01435387,-0.02755117,0.,0.01435386,0.00610662,0.,0.,0.06775171,0.,-0 .00637893,0.,0.,-0.00637893,0.,0.,0.00208268,0.,0.,0.01355899,-0.02471 568,0.,-0.04229004,0.02471567,0.,-0.04229004,0.,0.,-0.01550592,0.00000 001,0.,0.09681904,0.00283397,0.00018551,0.,-0.04497610,0.06319164,0.,- 0.00468899,0.00390251,-0.00222888,-0.00468899,0.00390251,0.00222888,0. 05055991,-0.00226852,-0.00113119,0.,0.06050803,-0.11886043,0.,0.003887 98,-0.00072095,0.00090192,0.00388798,-0.00072095,-0.00090192,-0.069117 66,0.12885502,0.,0.,-0.00513949,0.,0.,-0.00859341,-0.00543671,0.002755 80,0.00081674,0.00543671,-0.00275580,0.00081674,0.,0.,0.00801123,-0.04 497610,-0.06319164,0.,0.00283397,-0.00018551,0.,-0.00468899,-0.0039025 1,0.00222888,-0.00468899,-0.00390251,-0.00222888,-0.00062740,0.0005707 9,0.,0.05055991,-0.06050803,-0.11886043,0.,0.00226852,-0.00113119,0.,- 0.00388798,-0.00072095,0.00090192,-0.00388798,-0.00072095,-0.00090192, -0.00057079,0.00095275,0.,0.06911766,0.12885502,0.,0.,-0.00859341,0.,0 .,-0.00513949,0.00543671,0.00275580,0.00081674,-0.00543671,-0.00275580 ,0.00081674,0.,0.,0.00066885,0.,0.,0.00801123,0.00283397,-0.00018551,0 .,-0.04497610,-0.06319164,0.,-0.00468899,-0.00390251,-0.00222888,-0.00 468899,-0.00390251,0.00222888,0.00226433,0.00201255,0.,-0.00067673,-0. 00051884,0.,0.05055991,0.00226852,-0.00113119,0.,-0.06050803,-0.118860 43,0.,-0.00388798,-0.00072095,-0.00090192,-0.00388798,-0.00072095,0.00 090192,-0.00201255,-0.00820238,0.,-0.00051884,-0.00017187,0.,0.0691176 6,0.12885502,0.,0.,-0.00513949,0.,0.,-0.00859341,-0.00543671,-0.002755 80,0.00081674,0.00543671,0.00275580,0.00081674,0.,0.,0.00257466,0.,0., 0.00084468,0.,0.,0.00801123,-0.04497610,0.06319164,0.,0.00283397,0.000 18551,0.,-0.00468899,0.00390251,0.00222888,-0.00468899,0.00390251,-0.0 0222888,-0.00067673,0.00051884,0.,0.00226433,-0.00201255,0.,-0.0006274 0,-0.00057079,0.,0.05055991,0.06050803,-0.11886043,0.,-0.00226852,-0.0 0113119,0.,0.00388798,-0.00072095,-0.00090192,0.00388798,-0.00072095,0 .00090192,0.00051884,-0.00017187,0.,0.00201255,-0.00820238,0.,0.000570 79,0.00095275,0.,-0.06911766,0.12885502,0.,0.,-0.00859341,0.,0.,-0.005 13949,0.00543671,-0.00275580,0.00081674,-0.00543671,0.00275580,0.00081 674,0.,0.,0.00084468,0.,0.,0.00257466,0.,0.,0.00066885,0.,0.,0.0080112 3||-0.00015711,0.,0.,0.00015711,0.,0.,0.,0.,-0.00014977,0.,0.,0.000149 77,-0.00002596,-0.00000353,0.,0.00002596,-0.00000353,0.,-0.00002596,0. 00000353,0.,0.00002596,0.00000353,0.|||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 10:54:06 2019.