Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8016. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-May-2018 ****************************************** %chk=H:\2ndyearlab\ES_bridgingisomer_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral=grid =ultrafine ---------------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.69377 0.00005 0. Al 1.69377 0.00005 0. Cl 2.7398 1.81992 0.00036 Cl 2.74038 -1.81949 -0.00036 Cl -2.74041 -1.81947 -0.00035 Br 0. -0.00059 1.75403 Br 0. 0.00012 -1.75403 Cl -2.73977 1.81994 0.00035 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 -1.693766 0.000048 0.000001 2 13 0 1.693767 0.000047 0.000000 3 17 0 2.739798 1.819916 0.000364 4 17 0 2.740380 -1.819489 -0.000361 5 17 0 -2.740408 -1.819470 -0.000349 6 35 0 -0.000001 -0.000593 1.754031 7 35 0 0.000001 0.000124 -1.754033 8 17 0 -2.739770 1.819935 0.000350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.387533 0.000000 3 Cl 4.792537 2.099072 0.000000 4 Cl 4.792950 2.099074 3.639405 0.000000 5 Cl 2.099072 4.792969 6.578586 5.480788 0.000000 6 Br 2.438332 2.438335 3.727747 3.727729 3.727733 7 Br 2.438336 2.438334 3.727739 3.727738 3.727757 8 Cl 2.099074 4.792519 5.479568 6.578560 3.639405 6 7 8 6 Br 0.000000 7 Br 3.508064 0.000000 8 Cl 3.727741 3.727723 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.693766 0.000048 -0.000001 2 13 0 -1.693767 0.000047 0.000000 3 17 0 -2.739798 1.819917 -0.000364 4 17 0 -2.740380 -1.819488 0.000361 5 17 0 2.740408 -1.819470 0.000349 6 35 0 0.000001 -0.000593 -1.754031 7 35 0 -0.000001 0.000124 1.754033 8 17 0 2.739770 1.819935 -0.000350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5326638 0.3029522 0.2989323 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1788.6941422823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.54269097 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.14227785D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118591373. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D+02 3.60D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.12D+01 9.12D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.51D-01 9.78D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 1.29D-03 1.02D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.55D-06 5.86D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 9.79D-09 3.18D-05. 13 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.16D-11 1.41D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.55D-14 5.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 111.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98130-482.98109-101.55069-101.55069-101.55069 Alpha occ. eigenvalues -- -101.55069 -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 -9.46924 -9.46924 -9.46924 Alpha occ. eigenvalues -- -8.65238 -8.65176 -7.22963 -7.22963 -7.22962 Alpha occ. eigenvalues -- -7.22962 -7.22504 -7.22504 -7.22501 -7.22501 Alpha occ. eigenvalues -- -7.22480 -7.22479 -7.22478 -7.22477 -6.59870 Alpha occ. eigenvalues -- -6.59869 -6.59789 -6.59788 -6.59293 -6.59291 Alpha occ. eigenvalues -- -4.24552 -4.24552 -2.80019 -2.80019 -2.79914 Alpha occ. eigenvalues -- -2.79913 -2.79745 -2.79744 -2.71667 -2.71667 Alpha occ. eigenvalues -- -2.71653 -2.71653 -2.71251 -2.71250 -2.71188 Alpha occ. eigenvalues -- -2.71188 -2.71080 -2.71080 -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 -0.39958 Alpha occ. eigenvalues -- -0.39950 -0.38326 -0.36989 -0.36694 -0.35370 Alpha occ. eigenvalues -- -0.35322 -0.34992 -0.34436 -0.34259 -0.33645 Alpha occ. eigenvalues -- -0.33412 -0.33027 Alpha virt. eigenvalues -- -0.05550 -0.05397 -0.02851 0.01775 0.01978 Alpha virt. eigenvalues -- 0.02744 0.03750 0.04018 0.07820 0.09750 Alpha virt. eigenvalues -- 0.14030 0.14219 0.15203 0.15269 0.18609 Alpha virt. eigenvalues -- 0.20575 0.21979 0.25576 0.30728 0.31105 Alpha virt. eigenvalues -- 0.31432 0.32218 0.32764 0.34106 0.34636 Alpha virt. eigenvalues -- 0.35126 0.39412 0.39499 0.41318 0.41656 Alpha virt. eigenvalues -- 0.42996 0.43522 0.45948 0.47590 0.47908 Alpha virt. eigenvalues -- 0.48051 0.49038 0.50102 0.51721 0.53132 Alpha virt. eigenvalues -- 0.55523 0.55575 0.58552 0.58934 0.59153 Alpha virt. eigenvalues -- 0.59569 0.59940 0.61950 0.62831 0.64304 Alpha virt. eigenvalues -- 0.64766 0.65150 0.66694 0.70304 0.72122 Alpha virt. eigenvalues -- 0.72841 0.85078 0.85438 0.85522 0.85578 Alpha virt. eigenvalues -- 0.85593 0.85647 0.85813 0.85876 0.89277 Alpha virt. eigenvalues -- 0.89309 0.93299 0.93362 0.93804 0.93957 Alpha virt. eigenvalues -- 0.93983 0.97246 0.97333 0.98519 1.00838 Alpha virt. eigenvalues -- 1.05703 1.21729 1.22589 1.28087 1.28187 Alpha virt. eigenvalues -- 1.60234 1.70884 2.03360 2.06488 4.24642 Alpha virt. eigenvalues -- 4.26469 4.27891 4.28396 8.67058 8.79184 Alpha virt. eigenvalues -- 75.54726 77.79113 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.98130-482.98109-101.55069-101.55069-101.55069 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 -0.00002 0.00000 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 0.00014 0.00003 0.00001 7 3PX -0.00028 0.00000 0.00003 -0.00001 -0.00001 8 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00309 0.00000 -0.00023 -0.00006 -0.00003 11 4PX -0.00120 0.00000 -0.00010 0.00004 0.00003 12 4PY 0.00000 0.00000 0.00018 -0.00005 0.00007 13 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 14 5XX -0.00013 0.00000 -0.00004 0.00000 0.00000 15 5YY 0.00002 0.00000 0.00001 -0.00001 0.00000 16 5ZZ -0.00022 0.00000 -0.00006 -0.00001 0.00000 17 5XY 0.00000 0.00000 -0.00004 0.00000 0.00000 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 0.00000 -0.00002 -0.00002 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 0.00003 0.00015 0.00011 26 3PX 0.00028 0.00000 0.00001 -0.00004 -0.00003 27 3PY 0.00000 0.00000 0.00000 -0.00006 0.00009 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00309 0.00000 -0.00005 -0.00025 -0.00018 30 4PX 0.00120 0.00000 -0.00003 0.00010 0.00008 31 4PY 0.00000 0.00000 -0.00006 0.00016 -0.00022 32 4PZ 0.00000 0.00113 0.00000 0.00000 0.00000 33 5XX -0.00013 0.00000 0.00000 -0.00004 -0.00003 34 5YY 0.00002 0.00000 0.00000 0.00001 0.00000 35 5ZZ -0.00022 0.00000 -0.00001 -0.00006 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00004 -0.00005 37 5XZ 0.00000 -0.00015 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 3 Cl 1S 0.00000 0.00000 0.02237 0.13910 0.98574 40 2S 0.00003 0.00000 0.00034 0.00212 0.01500 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 42 2PY -0.00001 0.00000 0.00000 0.00000 -0.00004 43 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 44 3S 0.00013 0.00000 -0.00048 -0.00295 -0.02084 45 3PX 0.00002 0.00000 0.00000 0.00000 -0.00003 46 3PY 0.00006 0.00000 0.00000 0.00000 0.00005 47 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 48 4S -0.00078 0.00000 0.00008 0.00024 0.00182 49 4PX -0.00035 0.00000 0.00001 -0.00002 0.00004 50 4PY 0.00007 0.00000 0.00000 -0.00002 -0.00005 51 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 52 5XX 0.00001 0.00000 0.00016 0.00106 0.00745 53 5YY 0.00004 0.00000 0.00016 0.00106 0.00743 54 5ZZ 0.00005 0.00000 0.00016 0.00106 0.00745 55 5XY 0.00002 0.00000 0.00000 0.00000 0.00001 56 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00002 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 -0.01106 0.98601 -0.13839 59 2S 0.00003 0.00000 -0.00017 0.01500 -0.00210 60 2PX 0.00000 0.00000 0.00000 0.00002 -0.00001 61 2PY 0.00001 0.00000 0.00000 0.00004 -0.00001 62 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 63 3S 0.00013 0.00000 0.00024 -0.02085 0.00292 64 3PX 0.00002 0.00000 0.00000 -0.00003 0.00001 65 3PY -0.00006 0.00000 0.00000 -0.00005 0.00001 66 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 67 4S -0.00078 0.00000 -0.00004 0.00181 -0.00027 68 4PX -0.00035 0.00000 0.00001 0.00003 -0.00003 69 4PY -0.00007 0.00000 0.00000 0.00006 0.00001 70 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 71 5XX 0.00001 0.00000 -0.00008 0.00745 -0.00104 72 5YY 0.00004 0.00000 -0.00008 0.00744 -0.00103 73 5ZZ 0.00005 0.00000 -0.00008 0.00746 -0.00104 74 5XY -0.00002 0.00000 0.00000 -0.00001 0.00001 75 5XZ 0.00000 0.00002 0.00000 0.00000 0.00000 76 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.99379 0.00661 -0.02211 78 2S 0.00003 0.00000 0.01512 0.00010 -0.00034 79 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 80 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 81 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 82 3S 0.00013 0.00000 -0.02101 -0.00014 0.00046 83 3PX -0.00002 0.00000 0.00003 0.00000 0.00000 84 3PY -0.00006 0.00000 -0.00005 0.00000 0.00000 85 3PZ 0.00000 0.00004 0.00000 0.00000 0.00000 86 4S -0.00078 0.00000 0.00183 -0.00001 0.00001 87 4PX 0.00035 0.00000 -0.00004 -0.00001 -0.00001 88 4PY -0.00007 0.00000 0.00006 0.00000 0.00000 89 4PZ 0.00000 -0.00022 0.00000 0.00000 0.00000 90 5XX 0.00001 0.00000 0.00751 0.00005 -0.00017 91 5YY 0.00004 0.00000 0.00750 0.00005 -0.00017 92 5ZZ 0.00005 0.00000 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4PZ 0.63750 52 5XX -0.01616 53 5YY -0.00445 54 5ZZ -0.02029 55 5XY 0.00450 56 5XZ 0.00061 57 5YZ 0.00150 58 4 Cl 1S 1.99865 59 2S 1.98843 60 2PX 1.99121 61 2PY 1.99046 62 2PZ 1.99171 63 3S 1.45757 64 3PX 1.22986 65 3PY 1.15610 66 3PZ 1.25801 67 4S 0.53698 68 4PX 0.55521 69 4PY 0.44150 70 4PZ 0.63751 71 5XX -0.01615 72 5YY -0.00446 73 5ZZ -0.02029 74 5XY 0.00450 75 5XZ 0.00061 76 5YZ 0.00150 77 5 Cl 1S 1.99865 78 2S 1.98843 79 2PX 1.99121 80 2PY 1.99046 81 2PZ 1.99171 82 3S 1.45757 83 3PX 1.22986 84 3PY 1.15610 85 3PZ 1.25801 86 4S 0.53698 87 4PX 0.55520 88 4PY 0.44151 89 4PZ 0.63751 90 5XX -0.01615 91 5YY -0.00446 92 5ZZ -0.02029 93 5XY 0.00450 94 5XZ 0.00061 95 5YZ 0.00150 96 6 Br 1S 2.00288 97 2S 2.19171 98 3S 0.73199 99 4S 1.66191 100 5S 1.21459 101 6S 0.65509 102 7PX 1.99681 103 7PY 1.99732 104 7PZ 1.99698 105 8PX 1.99262 106 8PY 1.99398 107 8PZ 1.99296 108 9PX 0.91755 109 9PY 1.04002 110 9PZ 0.94857 111 10PX 0.70838 112 10PY 0.88487 113 10PZ 0.71858 114 11XX 1.05618 115 11YY 1.05736 116 11ZZ 1.05650 117 11XY 1.99066 118 11XZ 1.99006 119 11YZ 1.99069 120 12XX 0.10659 121 12YY 0.07672 122 12ZZ 0.10743 123 12XY 0.01138 124 12XZ 0.02563 125 12YZ 0.01364 126 7 Br 1S 2.00288 127 2S 2.19171 128 3S 0.73199 129 4S 1.66191 130 5S 1.21459 131 6S 0.65509 132 7PX 1.99681 133 7PY 1.99732 134 7PZ 1.99698 135 8PX 1.99262 136 8PY 1.99398 137 8PZ 1.99296 138 9PX 0.91755 139 9PY 1.04002 140 9PZ 0.94857 141 10PX 0.70838 142 10PY 0.88487 143 10PZ 0.71858 144 11XX 1.05618 145 11YY 1.05736 146 11ZZ 1.05650 147 11XY 1.99066 148 11XZ 1.99006 149 11YZ 1.99069 150 12XX 0.10659 151 12YY 0.07672 152 12ZZ 0.10743 153 12XY 0.01138 154 12XZ 0.02563 155 12YZ 0.01364 156 8 Cl 1S 1.99865 157 2S 1.98843 158 2PX 1.99121 159 2PY 1.99045 160 2PZ 1.99171 161 3S 1.45757 162 3PX 1.22991 163 3PY 1.15605 164 3PZ 1.25801 165 4S 0.53698 166 4PX 0.55528 167 4PY 0.44143 168 4PZ 0.63751 169 5XX -0.01616 170 5YY -0.00445 171 5ZZ -0.02029 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 11.213645 -0.004523 -0.002970 -0.002970 0.411550 0.223134 2 Al -0.004523 11.213645 0.411548 0.411550 -0.002970 0.223133 3 Cl -0.002970 0.411548 16.844880 -0.018182 -0.000002 -0.018198 4 Cl -0.002970 0.411550 -0.018182 16.844880 0.000011 -0.018198 5 Cl 0.411550 -0.002970 -0.000002 0.000011 16.844877 -0.018198 6 Br 0.223134 0.223133 -0.018198 -0.018198 -0.018198 34.800168 7 Br 0.223133 0.223133 -0.018198 -0.018198 -0.018197 -0.043971 8 Cl 0.411548 -0.002970 0.000011 -0.000002 -0.018182 -0.018198 7 8 1 Al 0.223133 0.411548 2 Al 0.223133 -0.002970 3 Cl -0.018198 0.000011 4 Cl -0.018198 -0.000002 5 Cl -0.018197 -0.018182 6 Br -0.043971 -0.018198 7 Br 34.800171 -0.018199 8 Cl -0.018199 16.844884 Mulliken charges: 1 1 Al 0.527453 2 Al 0.527453 3 Cl -0.198889 4 Cl -0.198891 5 Cl -0.198889 6 Br -0.129672 7 Br -0.129673 8 Cl -0.198892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.527453 2 Al 0.527453 3 Cl -0.198889 4 Cl -0.198891 5 Cl -0.198889 6 Br -0.129672 7 Br -0.129673 8 Cl -0.198892 APT charges: 1 1 Al 1.763061 2 Al 1.763061 3 Cl -0.588925 4 Cl -0.588936 5 Cl -0.588935 6 Br -0.585200 7 Br -0.585200 8 Cl -0.588926 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.763061 2 Al 1.763061 3 Cl -0.588925 4 Cl -0.588936 5 Cl -0.588935 6 Br -0.585200 7 Br -0.585200 8 Cl -0.588926 Electronic spatial extent (au): = 3922.7401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.0160 YY= -120.6157 ZZ= -105.0683 XY= -0.0001 XZ= 0.0000 YZ= 0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4493 YY= -4.0490 ZZ= 11.4984 XY= -0.0001 XZ= 0.0000 YZ= 0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0161 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0014 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0059 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2979.0941 YYYY= -1150.4380 ZZZZ= -753.8566 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0297 ZZZX= 0.0000 ZZZY= 0.0427 XXYY= -708.7073 XXZZ= -590.2602 YYZZ= -328.0937 XXYZ= 0.0224 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 1.788694142282D+03 E-N=-2.137163807546D+04 KE= 7.430055388286D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.981302 583.761433 2 O -482.981086 583.702974 3 O -101.550694 136.906804 4 O -101.550694 136.906795 5 O -101.550692 136.906823 6 O -101.550692 136.906816 7 O -61.944250 119.363509 8 O -61.942214 119.471290 9 O -56.459664 117.116182 10 O -56.459421 117.125945 11 O -56.459141 117.126781 12 O -56.459003 117.132357 13 O -56.457869 117.134110 14 O -56.457559 117.146500 15 O -56.168240 79.150138 16 O -56.168238 79.150365 17 O -9.469258 21.543516 18 O -9.469242 21.544331 19 O -9.469240 21.544257 20 O -9.469237 21.544146 21 O -8.652379 27.582799 22 O -8.651760 27.599627 23 O -7.229632 20.536721 24 O -7.229631 20.536968 25 O -7.229618 20.538725 26 O -7.229617 20.538921 27 O -7.225036 20.547144 28 O -7.225036 20.547210 29 O -7.225012 20.551441 30 O -7.225008 20.551975 31 O -7.224797 20.544826 32 O -7.224785 20.547072 33 O -7.224776 20.548626 34 O -7.224769 20.549759 35 O -6.598703 26.127508 36 O -6.598690 26.131516 37 O -6.597886 26.132590 38 O -6.597879 26.135230 39 O -6.592927 26.141980 40 O -6.592908 26.147528 41 O -4.245518 10.772895 42 O -4.245516 10.772647 43 O -2.800195 9.816070 44 O -2.800194 9.815360 45 O -2.799143 9.806532 46 O -2.799128 9.809346 47 O -2.797445 9.806319 48 O -2.797440 9.806903 49 O -2.716671 21.383527 50 O -2.716670 21.383697 51 O -2.716530 21.392774 52 O -2.716528 21.392180 53 O -2.712509 21.397176 54 O -2.712505 21.399158 55 O -2.711877 21.397972 56 O -2.711877 21.398520 57 O -2.710802 21.395928 58 O -2.710797 21.397025 59 O -0.854062 3.261093 60 O -0.836281 3.006995 61 O -0.827721 3.343834 62 O -0.827132 3.866380 63 O -0.825570 3.138188 64 O -0.825436 3.141431 65 O -0.491289 2.039585 66 O -0.486311 2.246822 67 O -0.430852 2.124345 68 O -0.424073 2.217462 69 O -0.414796 2.143498 70 O -0.399583 2.320418 71 O -0.399499 2.326334 72 O -0.383260 2.517932 73 O -0.369889 2.287941 74 O -0.366942 2.396104 75 O -0.353703 2.185139 76 O -0.353220 2.234717 77 O -0.349918 2.276858 78 O -0.344356 2.251504 79 O -0.342588 2.370095 80 O -0.336446 2.335619 81 O -0.334119 2.471020 82 O -0.330266 2.457117 83 V -0.055500 2.391752 84 V -0.053969 2.534919 85 V -0.028513 1.579090 86 V 0.017753 1.748430 87 V 0.019783 1.240103 88 V 0.027439 1.475367 89 V 0.037499 1.867676 90 V 0.040181 1.234344 91 V 0.078200 1.122685 92 V 0.097499 0.944704 93 V 0.140296 1.464771 94 V 0.142191 1.225082 95 V 0.152029 1.363687 96 V 0.152694 1.365685 97 V 0.186093 1.535489 98 V 0.205746 1.278469 99 V 0.219791 1.682310 100 V 0.255763 1.717798 101 V 0.307278 1.884186 102 V 0.311046 1.749058 103 V 0.314320 1.708810 104 V 0.322179 1.847474 105 V 0.327639 2.007845 106 V 0.341057 1.653596 107 V 0.346361 1.484813 108 V 0.351257 1.745089 109 V 0.394118 2.626960 110 V 0.394990 2.816393 111 V 0.413176 2.057415 112 V 0.416565 2.093838 113 V 0.429955 2.184149 114 V 0.435224 2.846350 115 V 0.459475 2.280670 116 V 0.475904 2.294612 117 V 0.479079 2.091449 118 V 0.480513 2.097056 119 V 0.490383 1.943623 120 V 0.501015 2.718496 121 V 0.517208 2.878903 122 V 0.531320 2.310078 123 V 0.555226 2.912304 124 V 0.555746 2.740850 125 V 0.585516 3.027309 126 V 0.589343 3.393316 127 V 0.591526 2.775161 128 V 0.595694 2.763069 129 V 0.599404 2.120954 130 V 0.619504 2.871498 131 V 0.628309 3.107879 132 V 0.643040 3.197249 133 V 0.647665 3.152032 134 V 0.651498 3.202807 135 V 0.666941 2.560770 136 V 0.703042 2.963639 137 V 0.721222 2.558475 138 V 0.728413 2.711324 139 V 0.850780 2.786752 140 V 0.854383 2.694811 141 V 0.855216 2.625216 142 V 0.855776 2.645654 143 V 0.855929 2.629046 144 V 0.856468 2.629335 145 V 0.858128 2.692758 146 V 0.858762 2.627821 147 V 0.892774 2.919964 148 V 0.893088 2.719499 149 V 0.932987 2.793011 150 V 0.933620 2.730228 151 V 0.938035 3.100270 152 V 0.939574 2.619542 153 V 0.939832 2.799592 154 V 0.972461 2.637394 155 V 0.973327 2.647559 156 V 0.985190 2.987478 157 V 1.008381 2.778152 158 V 1.057027 3.042496 159 V 1.217288 3.173808 160 V 1.225894 3.155357 161 V 1.280873 3.216122 162 V 1.281866 3.191642 163 V 1.602344 6.561563 164 V 1.708836 6.627069 165 V 2.033595 6.188469 166 V 2.064879 6.153071 167 V 4.246419 14.866461 168 V 4.264693 14.859040 169 V 4.278908 14.847918 170 V 4.283955 14.776326 171 V 8.670582 33.716155 172 V 8.791838 34.066079 173 V 75.547257 346.973811 174 V 77.791134 355.693666 Total kinetic energy from orbitals= 7.430055388286D+03 Exact polarizability: 128.000 0.000 113.127 0.000 -0.004 93.854 Approx polarizability: 171.855 0.000 172.947 0.000 -0.005 145.849 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.47136 2 Al 1 S Cor( 2S) 1.99959 -4.90807 3 Al 1 S Val( 3S) 0.62440 -0.22492 4 Al 1 S Ryd( 4S) 0.00130 0.15839 5 Al 1 S Ryd( 5S) 0.00001 1.99627 6 Al 1 px Cor( 2p) 1.99993 -2.79630 7 Al 1 px Val( 3p) 0.32335 -0.05372 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) 0.33283 -0.02443 11 Al 1 py Ryd( 4p) 0.00768 0.18024 12 Al 1 pz Cor( 2p) 1.99993 -2.79832 13 Al 1 pz Val( 3p) 0.31962 -0.06962 14 Al 1 pz Ryd( 4p) 0.00418 0.14020 15 Al 1 dxy Ryd( 3d) 0.01412 0.54194 16 Al 1 dxz Ryd( 3d) 0.01118 0.49052 17 Al 1 dyz Ryd( 3d) 0.00899 0.41865 18 Al 1 dx2y2 Ryd( 3d) 0.01506 0.47743 19 Al 1 dz2 Ryd( 3d) 0.00500 0.47655 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 -0.22492 23 Al 2 S Ryd( 4S) 0.00130 0.15839 24 Al 2 S Ryd( 5S) 0.00001 1.99627 25 Al 2 px Cor( 2p) 1.99993 -2.79630 26 Al 2 px Val( 3p) 0.32335 -0.05372 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) 0.33283 -0.02443 30 Al 2 py Ryd( 4p) 0.00768 0.18024 31 Al 2 pz Cor( 2p) 1.99993 -2.79832 32 Al 2 pz Val( 3p) 0.31962 -0.06962 33 Al 2 pz Ryd( 4p) 0.00418 0.14020 34 Al 2 dxy Ryd( 3d) 0.01412 0.54194 35 Al 2 dxz Ryd( 3d) 0.01118 0.49052 36 Al 2 dyz Ryd( 3d) 0.00899 0.41865 37 Al 2 dx2y2 Ryd( 3d) 0.01506 0.47743 38 Al 2 dz2 Ryd( 3d) 0.00500 0.47655 39 Cl 3 S Cor( 1S) 2.00000 -100.48612 40 Cl 3 S Cor( 2S) 1.99978 -10.18449 41 Cl 3 S Val( 3S) 1.88727 -1.08998 42 Cl 3 S Ryd( 4S) 0.00015 0.71725 43 Cl 3 S Ryd( 5S) 0.00001 4.24997 44 Cl 3 px Cor( 2p) 1.99997 -7.22202 45 Cl 3 px Val( 3p) 1.88238 -0.34541 46 Cl 3 px Ryd( 4p) 0.00044 0.57002 47 Cl 3 py Cor( 2p) 1.99995 -7.22412 48 Cl 3 py Val( 3p) 1.79387 -0.36287 49 Cl 3 py Ryd( 4p) 0.00104 0.50337 50 Cl 3 pz Cor( 2p) 1.99999 -7.22112 51 Cl 3 pz Val( 3p) 1.92496 -0.33846 52 Cl 3 pz Ryd( 4p) 0.00031 0.52539 53 Cl 3 dxy Ryd( 3d) 0.00216 0.99698 54 Cl 3 dxz Ryd( 3d) 0.00034 0.86620 55 Cl 3 dyz Ryd( 3d) 0.00092 0.88416 56 Cl 3 dx2y2 Ryd( 3d) 0.00159 0.93199 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91547 58 Cl 4 S Cor( 1S) 2.00000 -100.48613 59 Cl 4 S Cor( 2S) 1.99978 -10.18448 60 Cl 4 S Val( 3S) 1.88727 -1.08998 61 Cl 4 S Ryd( 4S) 0.00015 0.71726 62 Cl 4 S Ryd( 5S) 0.00001 4.24995 63 Cl 4 px Cor( 2p) 1.99997 -7.22202 64 Cl 4 px Val( 3p) 1.88233 -0.34542 65 Cl 4 px Ryd( 4p) 0.00044 0.57001 66 Cl 4 py Cor( 2p) 1.99995 -7.22412 67 Cl 4 py Val( 3p) 1.79393 -0.36286 68 Cl 4 py Ryd( 4p) 0.00104 0.50338 69 Cl 4 pz Cor( 2p) 1.99999 -7.22112 70 Cl 4 pz Val( 3p) 1.92496 -0.33846 71 Cl 4 pz Ryd( 4p) 0.00031 0.52539 72 Cl 4 dxy Ryd( 3d) 0.00216 0.99705 73 Cl 4 dxz Ryd( 3d) 0.00034 0.86621 74 Cl 4 dyz Ryd( 3d) 0.00092 0.88415 75 Cl 4 dx2y2 Ryd( 3d) 0.00159 0.93191 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91547 77 Cl 5 S Cor( 1S) 2.00000 -100.48613 78 Cl 5 S Cor( 2S) 1.99978 -10.18449 79 Cl 5 S Val( 3S) 1.88727 -1.08998 80 Cl 5 S Ryd( 4S) 0.00015 0.71726 81 Cl 5 S Ryd( 5S) 0.00001 4.24995 82 Cl 5 px Cor( 2p) 1.99997 -7.22202 83 Cl 5 px Val( 3p) 1.88232 -0.34542 84 Cl 5 px Ryd( 4p) 0.00044 0.57001 85 Cl 5 py Cor( 2p) 1.99995 -7.22412 86 Cl 5 py Val( 3p) 1.79393 -0.36286 87 Cl 5 py Ryd( 4p) 0.00104 0.50338 88 Cl 5 pz Cor( 2p) 1.99999 -7.22112 89 Cl 5 pz Val( 3p) 1.92496 -0.33846 90 Cl 5 pz Ryd( 4p) 0.00031 0.52539 91 Cl 5 dxy Ryd( 3d) 0.00216 0.99705 92 Cl 5 dxz Ryd( 3d) 0.00034 0.86621 93 Cl 5 dyz Ryd( 3d) 0.00092 0.88415 94 Cl 5 dx2y2 Ryd( 3d) 0.00159 0.93190 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91547 96 Br 6 S Cor( 1S) 2.00000 -476.58802 97 Br 6 S Cor( 2S) 1.99992 -68.16241 98 Br 6 S Cor( 3S) 1.99979 -8.37793 99 Br 6 S Val( 4S) 1.86517 -1.17404 100 Br 6 S Ryd( 5S) 0.00062 2.50800 101 Br 6 S Ryd( 6S) 0.00009 18.74213 102 Br 6 S Ryd( 8S) 0.00000 44.02426 103 Br 6 S Ryd( 7S) 0.00000 21.89522 104 Br 6 px Cor( 2p) 1.99999 -54.68508 105 Br 6 px Cor( 3p) 1.99990 -8.36571 106 Br 6 px Val( 4p) 1.71611 -0.37507 107 Br 6 px Ryd( 5p) 0.00013 0.70242 108 Br 6 py Cor( 2p) 2.00000 -54.68288 109 Br 6 py Cor( 3p) 1.99998 -8.36104 110 Br 6 py Val( 4p) 1.94206 -0.36141 111 Br 6 py Ryd( 5p) 0.00006 0.55918 112 Br 6 pz Cor( 2p) 1.99999 -54.68443 113 Br 6 pz Cor( 3p) 1.99995 -8.36524 114 Br 6 pz Val( 4p) 1.80076 -0.38514 115 Br 6 pz Ryd( 5p) 0.00016 0.87423 116 Br 6 dxy Cor( 3d) 1.99999 -2.71249 117 Br 6 dxy Ryd( 4d) 0.00042 0.47027 118 Br 6 dxz Cor( 3d) 1.99993 -2.71656 119 Br 6 dxz Ryd( 4d) 0.00439 0.74137 120 Br 6 dyz Cor( 3d) 1.99999 -2.71186 121 Br 6 dyz Ryd( 4d) 0.00271 0.46193 122 Br 6 dx2y2 Cor( 3d) 1.99998 -2.71253 123 Br 6 dx2y2 Ryd( 4d) 0.00065 0.53681 124 Br 6 dz2 Cor( 3d) 1.99998 -2.71474 125 Br 6 dz2 Ryd( 4d) 0.00349 0.54086 126 Br 7 S Cor( 1S) 2.00000 -476.58802 127 Br 7 S Cor( 2S) 1.99992 -68.16241 128 Br 7 S Cor( 3S) 1.99979 -8.37793 129 Br 7 S Val( 4S) 1.86517 -1.17404 130 Br 7 S Ryd( 5S) 0.00062 2.50799 131 Br 7 S Ryd( 6S) 0.00009 18.74218 132 Br 7 S Ryd( 8S) 0.00000 44.02421 133 Br 7 S Ryd( 7S) 0.00000 21.89521 134 Br 7 px Cor( 2p) 1.99999 -54.68508 135 Br 7 px Cor( 3p) 1.99990 -8.36571 136 Br 7 px Val( 4p) 1.71611 -0.37507 137 Br 7 px Ryd( 5p) 0.00013 0.70242 138 Br 7 py Cor( 2p) 2.00000 -54.68288 139 Br 7 py Cor( 3p) 1.99998 -8.36105 140 Br 7 py Val( 4p) 1.94206 -0.36141 141 Br 7 py Ryd( 5p) 0.00006 0.55918 142 Br 7 pz Cor( 2p) 1.99999 -54.68443 143 Br 7 pz Cor( 3p) 1.99995 -8.36525 144 Br 7 pz Val( 4p) 1.80076 -0.38514 145 Br 7 pz Ryd( 5p) 0.00016 0.87423 146 Br 7 dxy Cor( 3d) 1.99999 -2.71249 147 Br 7 dxy Ryd( 4d) 0.00042 0.47027 148 Br 7 dxz Cor( 3d) 1.99993 -2.71656 149 Br 7 dxz Ryd( 4d) 0.00439 0.74137 150 Br 7 dyz Cor( 3d) 1.99999 -2.71186 151 Br 7 dyz Ryd( 4d) 0.00271 0.46193 152 Br 7 dx2y2 Cor( 3d) 1.99998 -2.71253 153 Br 7 dx2y2 Ryd( 4d) 0.00065 0.53681 154 Br 7 dz2 Cor( 3d) 1.99998 -2.71474 155 Br 7 dz2 Ryd( 4d) 0.00349 0.54086 156 Cl 8 S Cor( 1S) 2.00000 -100.48612 157 Cl 8 S Cor( 2S) 1.99978 -10.18449 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 4.24997 161 Cl 8 px Cor( 2p) 1.99997 -7.22202 162 Cl 8 px Val( 3p) 1.88238 -0.34541 163 Cl 8 px Ryd( 4p) 0.00044 0.57002 164 Cl 8 py Cor( 2p) 1.99995 -7.22412 165 Cl 8 py Val( 3p) 1.79387 -0.36287 166 Cl 8 py Ryd( 4p) 0.00104 0.50337 167 Cl 8 pz Cor( 2p) 1.99999 -7.22112 168 Cl 8 pz Val( 3p) 1.92496 -0.33846 169 Cl 8 pz Ryd( 4p) 0.00031 0.52539 170 Cl 8 dxy Ryd( 3d) 0.00216 0.99697 171 Cl 8 dxz Ryd( 3d) 0.00034 0.86620 172 Cl 8 dyz Ryd( 3d) 0.00092 0.88416 173 Cl 8 dx2y2 Ryd( 3d) 0.00159 0.93199 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91547 WARNING: Population inversion found on atom Br 6 Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.32811 9.99942 1.60019 0.07229 11.67189 Al 2 1.32811 9.99942 1.60019 0.07229 11.67189 Cl 3 -0.49594 9.99970 7.48847 0.00777 17.49594 Cl 4 -0.49595 9.99970 7.48848 0.00777 17.49595 Cl 5 -0.49594 9.99970 7.48848 0.00777 17.49594 Br 6 -0.33622 27.99939 7.32411 0.01272 35.33622 Br 7 -0.33622 27.99939 7.32411 0.01272 35.33622 Cl 8 -0.49594 9.99970 7.48848 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) Cl 3 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 6 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 7 [core]4S( 1.87)4p( 5.46)4d( 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) 1.90 162.98517 1.01483 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99640 ( 99.997% of 116) Valence Lewis 46.98877 ( 97.893% of 48) ================== ============================ Total Lewis 162.98517 ( 99.381% of 164) ----------------------------------------------------- Valence non-Lewis 0.83469 ( 0.509% of 164) Rydberg non-Lewis 0.18014 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.01483 ( 0.619% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97666) BD ( 1)Al 1 -Cl 5 ( 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 0.4368 0.0251 0.0000 -0.6952 -0.0441 0.0000 0.0001 0.0000 -0.1208 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 -0.4306 0.0096 0.0000 0.7229 -0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 2. (1.96378) BD ( 1)Al 1 -Br 6 ( 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 -0.0002 0.0000 -0.0002 -0.6926 -0.0416 0.0001 0.1361 0.0001 0.0820 0.0465 ( 85.87%) 0.9267*Br 6 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 0.0002 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. (1.96378) BD ( 1)Al 1 -Br 7 ( 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 7 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 4. (1.97666) BD ( 1)Al 1 -Cl 8 ( 17.14%) 0.4140*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 -0.0001 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 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 5. (1.97666) BD ( 1)Al 2 -Cl 3 ( 17.14%) 0.4140*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 -0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 3 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 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 6. (1.97666) BD ( 1)Al 2 -Cl 4 ( 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 -0.4368 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0001 0.0000 0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 82.86%) 0.9103*Cl 4 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 0.4306 -0.0096 0.0000 0.7229 -0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 7. (1.96378) BD ( 1)Al 2 -Br 6 ( 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 0.0002 0.0000 0.0002 0.6926 0.0416 0.0001 0.1361 -0.0001 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 6 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 -0.0002 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 8. (1.96378) BD ( 1)Al 2 -Br 7 ( 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 -0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 85.87%) 0.9267*Br 7 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 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)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99978) CR ( 2)Cl 3 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 21. (1.99997) CR ( 3)Cl 3 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 22. (1.99995) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99978) CR ( 2)Cl 4 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 26. (1.99997) CR ( 3)Cl 4 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 27. (1.99995) CR ( 4)Cl 4 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 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (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 32. (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 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99992) CR ( 2)Br 6 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 36. (1.99979) CR ( 3)Br 6 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 37. (1.99999) CR ( 4)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99990) CR ( 5)Br 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 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 39. (2.00000) CR ( 6)Br 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 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 40. (1.99998) CR ( 7)Br 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 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 41. (1.99999) CR ( 8)Br 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 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 42. (1.99995) CR ( 9)Br 6 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 43. (1.99999) CR (10)Br 6 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 44. (1.99993) CR (11)Br 6 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 45. (1.99999) CR (12)Br 6 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 46. (1.99998) CR (13)Br 6 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 47. (1.99998) CR (14)Br 6 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 48. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99992) CR ( 2)Br 7 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 50. (1.99979) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 51. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99990) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 53. (2.00000) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99998) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 55. (1.99999) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99995) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 57. (1.99999) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 58. (1.99993) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 60. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99998) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 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. (1.98376) LP ( 1)Cl 3 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 -0.2498 0.0039 0.0002 0.4772 -0.0075 0.0000 -0.0001 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 68. (1.93371) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.88%)d 0.96( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8667 -0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0001 0.0000 0.0114 0.0000 0.0000 -0.0215 0.0004 69. (1.92636) LP ( 3)Cl 3 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 0.0002 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 -0.0211 0.0000 0.0000 70. (1.98376) LP ( 1)Cl 4 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 -0.2500 0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0001 0.0000 -0.0093 0.0000 0.0000 0.0058 0.0065 71. (1.93371) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.88%)d 0.96( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 -0.8666 -0.0093 0.0000 0.4978 0.0050 0.0000 -0.0001 0.0000 -0.0113 0.0000 0.0000 -0.0216 0.0004 72. (1.92636) LP ( 3)Cl 4 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 0.0002 0.0000 0.0000 0.9996 0.0116 0.0000 0.0123 0.0211 0.0000 0.0000 73. (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 0.2500 -0.0039 -0.0002 -0.4771 0.0075 0.0000 0.0001 0.0000 0.0093 0.0000 0.0000 0.0058 0.0065 74. (1.93371) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.88%)d 0.96( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8665 0.0093 0.0000 0.4978 0.0050 0.0000 0.0000 0.0000 0.0113 0.0000 0.0000 -0.0216 0.0004 75. (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 0.0002 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0123 0.0211 0.0000 0.0000 76. (1.98127) LP ( 1)Br 6 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 -0.0002 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 77. (1.94458) LP ( 2)Br 6 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 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0358 0.0000 0.0000 0.0000 0.0000 78. (1.98127) LP ( 1)Br 7 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 0.0001 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 79. (1.94458) LP ( 2)Br 7 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0358 0.0000 0.0000 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 0.2498 -0.0039 0.0002 0.4772 -0.0075 0.0000 -0.0001 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 0.96( 0.06%) 0.0000 0.0000 0.0248 -0.0004 0.0003 0.0000 0.8667 0.0093 0.0000 -0.4975 -0.0050 0.0000 0.0001 0.0000 -0.0114 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 0.0002 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%)p34.57( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 0.1953 -0.3570 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.8601 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 0.0001 -0.0001 0.0000 -0.1777 0.5275 0.0000 0.0001 -0.0002 0.8308 0.0000 0.0000 -0.0001 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 0.0001 -0.0002 0.0000 0.2000 -0.3913 0.0000 0.8982 0.0001 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 -0.0002 1.0000 -0.0002 -0.0003 87. (0.00373) RY*( 5)Al 1 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.65%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 0.0245 -0.5755 0.0000 -0.0003 -0.0070 0.0000 0.0000 0.0000 0.0042 0.0000 0.0001 -0.4725 0.5859 88. (0.00371) RY*( 6)Al 1 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0002 0.0026 0.0001 0.0000 0.0002 -0.0049 0.0000 0.0382 0.8473 0.0000 0.0000 -0.0001 -0.5298 0.0001 0.0000 -0.0037 0.0048 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 0.0002 0.0000 0.0225 0.9184 0.0001 0.3951 0.0001 0.0000 0.0000 90. (0.00197) RY*( 8)Al 1 s( 0.09%)p99.99( 50.26%)d99.99( 49.65%) 0.0000 0.0000 0.0140 0.0241 0.0101 0.0000 0.0586 0.7065 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0323 0.7039 91. (0.00067) RY*( 9)Al 1 s( 89.38%)p 0.05( 4.06%)d 0.07( 6.56%) 0.0000 0.0000 -0.0118 0.9429 -0.0671 0.0000 0.0198 0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0940 -0.2383 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%)p34.57( 16.56%)d99.99( 82.96%) 0.0000 0.0000 0.0298 0.0624 0.0027 0.0000 -0.1953 0.3570 0.0000 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.8601 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 0.0001 -0.0001 0.0000 0.1777 -0.5275 0.0000 -0.0001 0.0001 0.8308 -0.0001 0.0000 0.0001 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 -0.0001 0.0001 0.0000 -0.2000 0.3913 0.0001 0.8982 -0.0001 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 0.0002 1.0000 -0.0002 -0.0003 97. (0.00373) RY*( 5)Al 2 s( 10.17%)p 3.26( 33.19%)d 5.57( 56.65%) 0.0000 0.0000 0.0181 0.3181 0.0118 0.0000 -0.0245 0.5755 0.0000 -0.0003 -0.0069 0.0000 0.0000 0.0000 -0.0042 0.0000 0.0001 -0.4725 0.5859 98. (0.00371) RY*( 6)Al 2 s( 0.00%)p 1.00( 71.93%)d 0.39( 28.07%) 0.0000 0.0000 0.0001 0.0026 0.0001 0.0000 -0.0002 0.0049 0.0000 0.0382 0.8473 0.0000 0.0000 -0.0002 0.5298 -0.0001 0.0000 -0.0037 0.0047 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 0.0002 0.0000 0.0225 0.9184 -0.0001 -0.3951 0.0001 0.0000 0.0000 100. (0.00197) RY*( 8)Al 2 s( 0.09%)p99.99( 50.26%)d99.99( 49.65%) 0.0000 0.0000 0.0140 0.0241 0.0101 0.0000 -0.0586 -0.7065 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0323 0.7039 101. (0.00067) RY*( 9)Al 2 s( 89.38%)p 0.05( 4.06%)d 0.07( 6.56%) 0.0000 0.0000 -0.0118 0.9429 -0.0671 0.0000 -0.0198 -0.2005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0940 -0.2383 102. (0.00001) RY*(10)Al 2 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 103. (0.00022) RY*( 1)Cl 3 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.57%) 0.0000 0.0000 0.0008 0.7681 -0.0218 0.0000 -0.0100 0.3912 0.0000 -0.0116 -0.1438 0.0000 0.0000 0.0000 -0.3249 0.0001 0.0001 0.3532 0.0736 104. (0.00015) RY*( 2)Cl 3 s( 6.76%)p 2.76( 18.63%)d11.03( 74.61%) 0.0000 0.0000 -0.0042 0.2589 -0.0239 0.0000 0.0056 0.4171 0.0000 0.0192 0.1091 0.0000 0.0000 0.0000 0.1181 0.0000 -0.0002 -0.8265 -0.2214 105. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 1.38%)d71.21( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0226 0.1155 0.0000 -0.6295 0.7680 -0.0001 -0.0002 106. (0.00011) RY*( 4)Cl 3 s( 0.96%)p49.98( 47.94%)d53.27( 51.10%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 0.0311 0.0933 0.0000 -0.0328 -0.6846 0.0000 0.0000 0.0001 0.6224 0.0000 0.0000 -0.0291 0.3503 107. (0.00006) RY*( 5)Cl 3 s( 0.00%)p 1.00( 90.92%)d 0.10( 9.08%) 108. (0.00003) RY*( 6)Cl 3 s( 11.96%)p 5.48( 65.48%)d 1.89( 22.56%) 109. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 7.76%)d11.89( 92.24%) 110. (0.00001) RY*( 8)Cl 3 s( 22.88%)p 1.66( 37.96%)d 1.71( 39.16%) 111. (0.00000) RY*( 9)Cl 3 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 112. (0.00000) RY*(10)Cl 3 s( 1.63%)p 6.21( 10.11%)d54.27( 88.27%) 113. (0.00022) RY*( 1)Cl 4 s( 59.03%)p 0.29( 17.41%)d 0.40( 23.56%) 0.0000 0.0000 0.0008 0.7680 -0.0218 0.0000 -0.0100 0.3915 0.0000 0.0116 0.1436 0.0000 0.0000 0.0000 0.3246 -0.0001 0.0001 0.3533 0.0736 114. (0.00015) RY*( 2)Cl 4 s( 6.75%)p 2.76( 18.64%)d11.05( 74.61%) 0.0000 0.0000 -0.0042 0.2587 -0.0239 0.0000 0.0056 0.4171 0.0000 -0.0193 -0.1094 0.0000 0.0000 0.0000 -0.1176 0.0000 -0.0002 -0.8266 -0.2214 115. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 1.38%)d71.27( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0226 -0.1154 0.0000 0.6297 0.7678 -0.0001 -0.0002 116. (0.00011) RY*( 4)Cl 4 s( 0.96%)p49.95( 47.94%)d53.23( 51.10%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 0.0312 0.0937 0.0000 0.0328 0.6846 0.0000 0.0000 -0.0001 -0.6224 0.0000 0.0000 -0.0295 0.3503 117. (0.00006) RY*( 5)Cl 4 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 118. (0.00003) RY*( 6)Cl 4 s( 11.96%)p 5.47( 65.46%)d 1.89( 22.57%) 119. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 120. (0.00001) RY*( 8)Cl 4 s( 22.89%)p 1.66( 37.96%)d 1.71( 39.15%) 121. (0.00000) RY*( 9)Cl 4 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 122. (0.00000) RY*(10)Cl 4 s( 1.63%)p 6.20( 10.11%)d54.18( 88.26%) 123. (0.00022) RY*( 1)Cl 5 s( 59.03%)p 0.29( 17.41%)d 0.40( 23.56%) 0.0000 0.0000 0.0008 0.7680 -0.0218 0.0000 0.0100 -0.3915 0.0000 0.0117 0.1436 0.0000 0.0000 0.0000 -0.3246 0.0001 0.0001 0.3533 0.0736 124. (0.00015) RY*( 2)Cl 5 s( 6.75%)p 2.76( 18.64%)d11.05( 74.61%) 0.0000 0.0000 -0.0042 0.2587 -0.0239 0.0000 -0.0056 -0.4171 0.0000 -0.0193 -0.1094 0.0000 0.0000 0.0000 0.1176 0.0000 -0.0002 -0.8266 -0.2214 125. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 1.38%)d71.31( 98.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0226 -0.1154 0.0000 -0.6298 0.7678 -0.0001 -0.0002 126. (0.00011) RY*( 4)Cl 5 s( 0.96%)p49.94( 47.94%)d53.23( 51.10%) 0.0000 0.0000 0.0118 0.0693 0.0683 0.0000 -0.0312 -0.0937 0.0000 0.0328 0.6845 0.0000 0.0000 -0.0001 0.6224 0.0000 0.0000 -0.0296 0.3503 127. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 90.91%)d 0.10( 9.09%) 128. (0.00003) RY*( 6)Cl 5 s( 11.96%)p 5.47( 65.46%)d 1.89( 22.57%) 129. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 7.76%)d11.88( 92.24%) 130. (0.00001) RY*( 8)Cl 5 s( 22.89%)p 1.66( 37.96%)d 1.71( 39.15%) 131. (0.00000) RY*( 9)Cl 5 s( 96.79%)p 0.03( 2.72%)d 0.01( 0.49%) 132. (0.00000) RY*(10)Cl 5 s( 1.63%)p 6.20( 10.11%)d54.17( 88.26%) 133. (0.00050) RY*( 1)Br 6 s( 1.94%)p 0.11( 0.22%)d50.43( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0810 0.1072 -0.0361 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.5586 0.0000 -0.8163 134. (0.00043) RY*( 2)Br 6 s( 0.00%)p 1.00( 17.73%)d 4.64( 82.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0458 -0.4186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 135. (0.00042) RY*( 3)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 136. (0.00034) RY*( 4)Br 6 s( 78.41%)p 0.06( 4.61%)d 0.22( 16.98%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3254 0.0251 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0220 -0.2136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3541 0.0000 0.2109 137. (0.00022) RY*( 5)Br 6 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0509 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 -0.0004 0.0000 -0.0005 138. (0.00018) RY*( 6)Br 6 s( 12.42%)p 3.74( 46.51%)d 3.31( 41.08%) 0.0000 0.0000 0.0000 0.0108 0.0059 0.3518 -0.0166 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0232 -0.6816 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.5623 0.0000 -0.3075 139. (0.00006) RY*( 7)Br 6 s( 0.00%)p 1.00( 82.52%)d 0.21( 17.48%) 140. (0.00002) RY*( 8)Br 6 s( 31.04%)p 0.84( 26.09%)d 1.38( 42.87%) 141. (0.00003) RY*( 9)Br 6 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 142. (0.00001) RY*(10)Br 6 s( 76.45%)p 0.29( 22.55%)d 0.01( 1.00%) 143. (0.00000) RY*(11)Br 6 s( 99.74%)p 0.00( 0.23%)d 0.00( 0.03%) 144. (0.00000) RY*(12)Br 6 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 145. (0.00050) RY*( 1)Br 7 s( 1.94%)p 0.11( 0.22%)d50.43( 97.84%) 0.0000 0.0000 0.0000 -0.0016 -0.0810 0.1072 -0.0361 -0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0305 0.0361 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.5586 0.0000 -0.8163 146. (0.00043) RY*( 2)Br 7 s( 0.00%)p 1.00( 17.73%)d 4.64( 82.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0458 0.4186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 0.0000 0.9070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 147. (0.00042) RY*( 3)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 148. (0.00034) RY*( 4)Br 7 s( 78.41%)p 0.06( 4.61%)d 0.22( 16.98%) 0.0000 0.0000 0.0000 -0.0065 0.8231 0.3254 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 0.2136 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.3541 0.0000 0.2109 149. (0.00022) RY*( 5)Br 7 s( 0.00%)p 1.00( 0.39%)d99.99( 99.61%) 0.0000 0.0000 0.0000 0.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0355 0.0509 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9981 0.0000 0.0000 0.0000 0.0003 150. (0.00018) RY*( 6)Br 7 s( 12.42%)p 3.74( 46.51%)d 3.31( 41.08%) 0.0000 0.0000 0.0000 0.0108 0.0059 0.3518 -0.0166 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0232 0.6816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.5623 0.0000 -0.3075 151. (0.00006) RY*( 7)Br 7 s( 0.00%)p 1.00( 82.52%)d 0.21( 17.48%) 152. (0.00002) RY*( 8)Br 7 s( 31.04%)p 0.84( 26.09%)d 1.38( 42.87%) 153. (0.00003) RY*( 9)Br 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 154. (0.00001) RY*(10)Br 7 s( 76.45%)p 0.29( 22.55%)d 0.01( 1.00%) 155. (0.00000) RY*(11)Br 7 s( 99.74%)p 0.00( 0.23%)d 0.00( 0.03%) 156. (0.00000) RY*(12)Br 7 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 157. (0.00022) RY*( 1)Cl 8 s( 59.04%)p 0.29( 17.39%)d 0.40( 23.57%) 0.0000 0.0000 0.0008 0.7681 -0.0218 0.0000 0.0100 -0.3911 0.0000 -0.0116 -0.1438 0.0000 0.0000 0.0000 0.3249 -0.0001 0.0001 0.3532 0.0736 158. (0.00015) RY*( 2)Cl 8 s( 6.76%)p 2.75( 18.63%)d11.03( 74.61%) 0.0000 0.0000 -0.0042 0.2589 -0.0239 0.0000 -0.0056 -0.4171 0.0000 0.0192 0.1091 0.0000 0.0000 0.0000 -0.1182 0.0000 -0.0002 -0.8265 -0.2213 159. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 1.39%)d71.18( 98.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0226 0.1155 0.0000 0.6295 0.7680 -0.0001 -0.0002 160. (0.00011) RY*( 4)Cl 8 s( 0.96%)p49.98( 47.94%)d53.27( 51.10%) 0.0000 0.0000 0.0118 0.0692 0.0683 0.0000 -0.0311 -0.0933 0.0000 -0.0328 -0.6846 0.0000 0.0000 0.0001 -0.6224 0.0000 0.0000 -0.0290 0.3503 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( 22.88%)p 1.66( 37.96%)d 1.71( 39.16%) 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%)d54.28( 88.27%) 167. (0.08063) BD*( 1)Al 1 -Cl 5 ( 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 0.4368 0.0251 0.0000 -0.6952 -0.0441 0.0000 0.0001 0.0000 -0.1208 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 -0.4306 0.0096 0.0000 0.7229 -0.0227 0.0000 -0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 168. (0.12804) BD*( 1)Al 1 -Br 6 ( 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 -0.0002 0.0000 -0.0002 -0.6926 -0.0416 0.0001 0.1361 0.0001 0.0820 0.0465 ( 14.13%) -0.3759*Br 6 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 0.0002 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. (0.12804) BD*( 1)Al 1 -Br 7 ( 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 7 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 170. (0.08064) BD*( 1)Al 1 -Cl 8 ( 82.86%) 0.9103*Al 1 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 0.4366 0.0251 0.0000 0.6954 0.0441 0.0000 -0.0001 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 -0.4304 0.0096 0.0000 -0.7231 0.0227 0.0000 0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 171. (0.08064) BD*( 1)Al 2 -Cl 3 ( 82.86%) 0.9103*Al 2 s( 29.72%)p 2.28( 67.67%)d 0.09( 2.60%) 0.0000 0.0000 0.5449 -0.0167 -0.0017 0.0000 -0.4366 -0.0251 0.0000 0.6954 0.0441 0.0000 -0.0001 0.0000 -0.1207 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 3 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 0.4304 -0.0096 0.0000 -0.7231 0.0227 0.0000 0.0001 0.0000 -0.0323 0.0000 0.0000 -0.0176 -0.0208 172. (0.08063) BD*( 1)Al 2 -Cl 4 ( 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 -0.4368 -0.0251 0.0000 -0.6953 -0.0441 0.0000 0.0001 0.0000 0.1208 0.0000 0.0000 -0.0827 -0.0680 ( 17.14%) -0.4140*Cl 4 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 0.4306 -0.0096 0.0000 0.7229 -0.0227 0.0000 -0.0001 0.0000 0.0323 0.0000 0.0000 -0.0176 -0.0208 173. (0.12804) BD*( 1)Al 2 -Br 6 ( 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 0.0002 0.0000 0.0002 0.6926 0.0416 0.0001 0.1361 -0.0001 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 6 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 -0.0002 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 174. (0.12804) BD*( 1)Al 2 -Br 7 ( 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 -0.0001 0.0000 -0.0002 -0.6926 -0.0416 0.0000 -0.1361 0.0000 -0.0820 -0.0465 ( 14.13%) -0.3759*Br 7 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 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 5 90.0 299.9 90.0 302.0 2.1 90.0 121.0 1.1 2. BD ( 1)Al 1 -Br 6 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 3. BD ( 1)Al 1 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 4. BD ( 1)Al 1 -Cl 8 90.0 60.1 90.0 58.0 2.1 90.0 239.0 1.1 5. BD ( 1)Al 2 -Cl 3 90.0 119.9 90.0 122.0 2.1 90.0 301.0 1.1 6. BD ( 1)Al 2 -Cl 4 90.0 240.1 90.0 238.0 2.1 90.0 59.0 1.1 7. BD ( 1)Al 2 -Br 6 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 8. BD ( 1)Al 2 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 7.9 67. LP ( 1)Cl 3 -- -- 90.0 117.6 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 209.8 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 90.0 242.3 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 150.1 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 90.0 297.7 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 90.0 29.9 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 1)Br 6 -- -- 180.0 0.0 -- -- -- -- 77. LP ( 2)Br 6 -- -- 90.0 90.0 -- -- -- -- 78. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 79. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 90.0 62.4 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 330.2 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 168. BD*( 1)Al 1 -Br 6 136.0 180.0 143.1 180.0 7.1 51.9 0.0 7.9 169. BD*( 1)Al 1 -Br 7 44.0 180.0 36.9 180.0 7.1 128.1 0.0 7.9 173. BD*( 1)Al 2 -Br 6 136.0 0.0 143.1 0.0 7.1 51.9 180.0 7.9 174. BD*( 1)Al 2 -Br 7 44.0 0.0 36.9 0.0 7.1 128.1 180.0 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 -Cl 5 / 84. RY*( 2)Al 1 0.87 1.13 0.028 1. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Br 6 1.70 0.74 0.032 1. BD ( 1)Al 1 -Cl 5 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 1. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Cl 8 0.94 0.83 0.025 2. BD ( 1)Al 1 -Br 6 / 85. RY*( 3)Al 1 0.59 1.02 0.022 2. BD ( 1)Al 1 -Br 6 / 99. RY*( 7)Al 2 0.50 0.84 0.019 2. BD ( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Br 7 2.66 0.65 0.038 2. BD ( 1)Al 1 -Br 6 /170. BD*( 1)Al 1 -Cl 8 1.30 0.74 0.028 2. BD ( 1)Al 1 -Br 6 /171. BD*( 1)Al 2 -Cl 3 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 6 /172. BD*( 1)Al 2 -Cl 4 0.69 0.74 0.020 2. BD ( 1)Al 1 -Br 6 /173. BD*( 1)Al 2 -Br 6 0.69 0.65 0.019 2. BD ( 1)Al 1 -Br 6 /174. BD*( 1)Al 2 -Br 7 2.19 0.65 0.034 3. BD ( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 0.59 1.02 0.022 3. BD ( 1)Al 1 -Br 7 / 99. RY*( 7)Al 2 0.50 0.84 0.019 3. BD ( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 5 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /168. BD*( 1)Al 1 -Br 6 2.66 0.65 0.038 3. BD ( 1)Al 1 -Br 7 /170. BD*( 1)Al 1 -Cl 8 1.30 0.74 0.028 3. BD ( 1)Al 1 -Br 7 /171. BD*( 1)Al 2 -Cl 3 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /172. BD*( 1)Al 2 -Cl 4 0.69 0.74 0.020 3. BD ( 1)Al 1 -Br 7 /173. BD*( 1)Al 2 -Br 6 2.19 0.65 0.034 3. BD ( 1)Al 1 -Br 7 /174. BD*( 1)Al 2 -Br 7 0.69 0.65 0.019 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 -Cl 5 0.94 0.83 0.025 4. BD ( 1)Al 1 -Cl 8 /168. BD*( 1)Al 1 -Br 6 1.70 0.74 0.032 4. BD ( 1)Al 1 -Cl 8 /169. BD*( 1)Al 1 -Br 7 1.70 0.74 0.032 5. BD ( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 0.87 1.13 0.028 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Cl 4 0.94 0.83 0.025 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 6 1.70 0.74 0.032 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 6. BD ( 1)Al 2 -Cl 4 / 94. RY*( 2)Al 2 0.87 1.13 0.028 6. BD ( 1)Al 2 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 0.94 0.83 0.025 6. BD ( 1)Al 2 -Cl 4 /173. BD*( 1)Al 2 -Br 6 1.70 0.74 0.032 6. BD ( 1)Al 2 -Cl 4 /174. BD*( 1)Al 2 -Br 7 1.70 0.74 0.032 7. BD ( 1)Al 2 -Br 6 / 89. RY*( 7)Al 1 0.50 0.84 0.019 7. BD ( 1)Al 2 -Br 6 / 95. RY*( 3)Al 2 0.59 1.02 0.022 7. BD ( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 6 /168. BD*( 1)Al 1 -Br 6 0.69 0.65 0.019 7. BD ( 1)Al 2 -Br 6 /169. BD*( 1)Al 1 -Br 7 2.19 0.65 0.034 7. BD ( 1)Al 2 -Br 6 /170. BD*( 1)Al 1 -Cl 8 0.69 0.74 0.020 7. BD ( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 6 /172. BD*( 1)Al 2 -Cl 4 1.30 0.74 0.028 7. BD ( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Br 7 2.66 0.65 0.038 8. BD ( 1)Al 2 -Br 7 / 89. RY*( 7)Al 1 0.50 0.84 0.019 8. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 0.59 1.02 0.022 8. BD ( 1)Al 2 -Br 7 /167. BD*( 1)Al 1 -Cl 5 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Br 6 2.19 0.65 0.034 8. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 7 0.69 0.65 0.019 8. BD ( 1)Al 2 -Br 7 /170. BD*( 1)Al 1 -Cl 8 0.69 0.74 0.020 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 1.30 0.74 0.028 8. BD ( 1)Al 2 -Br 7 /173. BD*( 1)Al 2 -Br 6 2.66 0.65 0.038 10. CR ( 2)Al 1 /173. BD*( 1)Al 2 -Br 6 0.65 4.93 0.052 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 7 0.65 4.93 0.052 15. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Br 6 0.65 4.93 0.052 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 7 0.65 4.93 0.052 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 0.63 10.60 0.074 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 1.71 10.60 0.121 20. CR ( 2)Cl 3 / 98. RY*( 6)Al 2 0.54 10.44 0.067 25. CR ( 2)Cl 4 / 93. RY*( 1)Al 2 0.63 10.60 0.073 25. CR ( 2)Cl 4 / 94. RY*( 2)Al 2 1.71 10.60 0.121 25. CR ( 2)Cl 4 / 98. RY*( 6)Al 2 0.55 10.44 0.068 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.63 10.60 0.073 30. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 1.71 10.60 0.121 30. CR ( 2)Cl 5 / 88. RY*( 6)Al 1 0.55 10.44 0.068 35. CR ( 2)Br 6 / 83. RY*( 1)Al 1 0.59 68.58 0.181 35. CR ( 2)Br 6 / 85. RY*( 3)Al 1 1.35 68.55 0.272 35. CR ( 2)Br 6 / 93. RY*( 1)Al 2 0.59 68.58 0.181 35. CR ( 2)Br 6 / 95. RY*( 3)Al 2 1.35 68.55 0.272 49. CR ( 2)Br 7 / 83. RY*( 1)Al 1 0.59 68.58 0.181 49. CR ( 2)Br 7 / 85. RY*( 3)Al 1 1.35 68.55 0.272 49. CR ( 2)Br 7 / 93. RY*( 1)Al 2 0.59 68.58 0.181 49. CR ( 2)Br 7 / 95. RY*( 3)Al 2 1.35 68.55 0.272 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)Cl 3 / 93. RY*( 1)Al 2 0.76 1.30 0.028 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 1.95 1.29 0.045 67. LP ( 1)Cl 3 / 98. RY*( 6)Al 2 0.89 1.14 0.029 67. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Cl 4 0.95 0.99 0.028 68. LP ( 2)Cl 3 / 93. RY*( 1)Al 2 2.14 0.75 0.036 68. LP ( 2)Cl 3 / 94. RY*( 2)Al 2 0.50 0.75 0.018 68. LP ( 2)Cl 3 / 97. RY*( 5)Al 2 0.53 0.64 0.017 68. LP ( 2)Cl 3 /172. BD*( 1)Al 2 -Cl 4 6.30 0.45 0.048 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 6 2.84 0.36 0.029 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 69. LP ( 3)Cl 3 / 95. RY*( 3)Al 2 1.23 0.72 0.027 69. LP ( 3)Cl 3 / 96. RY*( 4)Al 2 1.74 0.76 0.033 69. LP ( 3)Cl 3 /173. BD*( 1)Al 2 -Br 6 6.38 0.36 0.043 69. LP ( 3)Cl 3 /174. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 70. LP ( 1)Cl 4 / 93. RY*( 1)Al 2 0.75 1.30 0.028 70. LP ( 1)Cl 4 / 94. RY*( 2)Al 2 1.95 1.29 0.045 70. LP ( 1)Cl 4 / 98. RY*( 6)Al 2 0.91 1.14 0.029 70. LP ( 1)Cl 4 /171. BD*( 1)Al 2 -Cl 3 0.95 0.99 0.028 71. LP ( 2)Cl 4 / 93. RY*( 1)Al 2 2.14 0.75 0.036 71. LP ( 2)Cl 4 / 94. RY*( 2)Al 2 0.50 0.75 0.018 71. LP ( 2)Cl 4 / 97. RY*( 5)Al 2 0.54 0.64 0.017 71. LP ( 2)Cl 4 /171. BD*( 1)Al 2 -Cl 3 6.30 0.45 0.048 71. LP ( 2)Cl 4 /173. BD*( 1)Al 2 -Br 6 2.84 0.36 0.029 71. LP ( 2)Cl 4 /174. BD*( 1)Al 2 -Br 7 2.84 0.36 0.029 72. LP ( 3)Cl 4 / 95. RY*( 3)Al 2 1.23 0.72 0.027 72. LP ( 3)Cl 4 / 96. RY*( 4)Al 2 1.74 0.76 0.033 72. LP ( 3)Cl 4 /173. BD*( 1)Al 2 -Br 6 6.38 0.36 0.043 72. LP ( 3)Cl 4 /174. BD*( 1)Al 2 -Br 7 6.38 0.36 0.043 73. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.75 1.30 0.028 73. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 1.95 1.29 0.045 73. LP ( 1)Cl 5 / 88. RY*( 6)Al 1 0.91 1.14 0.029 73. LP ( 1)Cl 5 /170. BD*( 1)Al 1 -Cl 8 0.95 0.99 0.028 74. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.75 0.036 74. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.50 0.75 0.018 74. LP ( 2)Cl 5 / 87. RY*( 5)Al 1 0.54 0.64 0.017 74. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Br 6 2.84 0.36 0.029 74. LP ( 2)Cl 5 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 74. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Cl 8 6.30 0.45 0.048 75. LP ( 3)Cl 5 / 85. RY*( 3)Al 1 1.23 0.72 0.027 75. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 75. LP ( 3)Cl 5 /168. BD*( 1)Al 1 -Br 6 6.38 0.36 0.043 75. LP ( 3)Cl 5 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 76. LP ( 1)Br 6 / 83. RY*( 1)Al 1 0.65 1.29 0.026 76. LP ( 1)Br 6 / 85. RY*( 3)Al 1 1.37 1.26 0.037 76. LP ( 1)Br 6 / 89. RY*( 7)Al 1 0.53 1.08 0.022 76. LP ( 1)Br 6 / 93. RY*( 1)Al 2 0.65 1.29 0.026 76. LP ( 1)Br 6 / 95. RY*( 3)Al 2 1.37 1.26 0.037 76. LP ( 1)Br 6 / 99. RY*( 7)Al 2 0.53 1.08 0.022 77. LP ( 2)Br 6 /167. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 77. LP ( 2)Br 6 /170. BD*( 1)Al 1 -Cl 8 2.99 0.47 0.034 77. LP ( 2)Br 6 /171. BD*( 1)Al 2 -Cl 3 2.99 0.47 0.034 77. LP ( 2)Br 6 /172. BD*( 1)Al 2 -Cl 4 2.99 0.47 0.034 78. LP ( 1)Br 7 / 83. RY*( 1)Al 1 0.65 1.29 0.026 78. LP ( 1)Br 7 / 85. RY*( 3)Al 1 1.37 1.26 0.037 78. LP ( 1)Br 7 / 89. RY*( 7)Al 1 0.53 1.08 0.022 78. LP ( 1)Br 7 / 93. RY*( 1)Al 2 0.65 1.29 0.026 78. LP ( 1)Br 7 / 95. RY*( 3)Al 2 1.37 1.26 0.037 78. LP ( 1)Br 7 / 99. RY*( 7)Al 2 0.53 1.08 0.022 79. LP ( 2)Br 7 /167. BD*( 1)Al 1 -Cl 5 2.99 0.47 0.034 79. LP ( 2)Br 7 /170. BD*( 1)Al 1 -Cl 8 2.99 0.47 0.034 79. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 2.99 0.47 0.034 79. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 4 2.99 0.47 0.034 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 0.76 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 0.89 1.14 0.029 80. LP ( 1)Cl 8 /167. BD*( 1)Al 1 -Cl 5 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 -Cl 5 6.30 0.45 0.048 81. LP ( 2)Cl 8 /168. BD*( 1)Al 1 -Br 6 2.84 0.36 0.029 81. LP ( 2)Cl 8 /169. BD*( 1)Al 1 -Br 7 2.84 0.36 0.029 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 /168. BD*( 1)Al 1 -Br 6 6.38 0.36 0.043 82. LP ( 3)Cl 8 /169. BD*( 1)Al 1 -Br 7 6.38 0.36 0.043 168. BD*( 1)Al 1 -Br 6 / 83. RY*( 1)Al 1 0.86 0.40 0.060 168. BD*( 1)Al 1 -Br 6 / 85. RY*( 3)Al 1 2.10 0.37 0.091 168. BD*( 1)Al 1 -Br 6 /134. RY*( 2)Br 6 0.53 0.85 0.075 168. BD*( 1)Al 1 -Br 6 /139. RY*( 7)Br 6 0.53 0.56 0.061 168. BD*( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 168. BD*( 1)Al 1 -Br 6 /170. BD*( 1)Al 1 -Cl 8 1.82 0.09 0.036 169. BD*( 1)Al 1 -Br 7 / 83. RY*( 1)Al 1 0.86 0.40 0.060 169. BD*( 1)Al 1 -Br 7 / 85. RY*( 3)Al 1 2.10 0.37 0.091 169. BD*( 1)Al 1 -Br 7 /146. RY*( 2)Br 7 0.53 0.85 0.075 169. BD*( 1)Al 1 -Br 7 /151. RY*( 7)Br 7 0.53 0.56 0.061 169. BD*( 1)Al 1 -Br 7 /167. BD*( 1)Al 1 -Cl 5 1.82 0.09 0.036 169. BD*( 1)Al 1 -Br 7 /170. BD*( 1)Al 1 -Cl 8 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 6 / 93. RY*( 1)Al 2 0.86 0.40 0.060 173. BD*( 1)Al 2 -Br 6 / 95. RY*( 3)Al 2 2.10 0.37 0.091 173. BD*( 1)Al 2 -Br 6 /134. RY*( 2)Br 6 0.53 0.85 0.075 173. BD*( 1)Al 2 -Br 6 /139. RY*( 7)Br 6 0.53 0.56 0.061 173. BD*( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 1.82 0.09 0.036 173. BD*( 1)Al 2 -Br 6 /172. BD*( 1)Al 2 -Cl 4 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 7 / 93. RY*( 1)Al 2 0.86 0.40 0.060 174. BD*( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 2.10 0.37 0.091 174. BD*( 1)Al 2 -Br 7 /146. RY*( 2)Br 7 0.53 0.85 0.075 174. BD*( 1)Al 2 -Br 7 /151. RY*( 7)Br 7 0.53 0.56 0.061 174. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.82 0.09 0.036 174. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 4 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 -Cl 5 1.97666 -0.71862 168(g),169(g),170(g),84(g) 2. BD ( 1)Al 1 -Br 6 1.96378 -0.63028 169(g),174(v),167(g),170(g) 173(g),172(v),171(v),85(g) 99(v) 3. BD ( 1)Al 1 -Br 7 1.96378 -0.63028 168(g),173(v),170(g),167(g) 174(g),172(v),171(v),85(g) 99(v) 4. BD ( 1)Al 1 -Cl 8 1.97666 -0.71862 168(g),169(g),167(g),84(g) 5. BD ( 1)Al 2 -Cl 3 1.97666 -0.71862 173(g),174(g),172(g),94(g) 6. BD ( 1)Al 2 -Cl 4 1.97666 -0.71862 173(g),174(g),171(g),94(g) 7. BD ( 1)Al 2 -Br 6 1.96378 -0.63028 174(g),169(v),171(g),172(g) 168(g),167(v),170(v),95(g) 89(v) 8. BD ( 1)Al 2 -Br 7 1.96378 -0.63028 173(g),168(v),171(g),172(g) 169(g),167(v),170(v),95(g) 89(v) 9. CR ( 1)Al 1 2.00000 -55.47136 10. CR ( 2)Al 1 1.99959 -4.90836 173(v),174(v) 11. CR ( 3)Al 1 1.99993 -2.79632 12. CR ( 4)Al 1 1.99997 -2.79343 13. CR ( 5)Al 1 1.99992 -2.79830 14. CR ( 1)Al 2 2.00000 -55.47136 15. CR ( 2)Al 2 1.99959 -4.90836 168(v),169(v) 16. CR ( 3)Al 2 1.99993 -2.79632 17. CR ( 4)Al 2 1.99997 -2.79343 18. CR ( 5)Al 2 1.99992 -2.79830 19. CR ( 1)Cl 3 2.00000 -100.48614 20. CR ( 2)Cl 3 1.99978 -10.18558 94(v),93(v),98(v) 21. CR ( 3)Cl 3 1.99997 -7.22201 22. CR ( 4)Cl 3 1.99995 -7.22410 23. CR ( 5)Cl 3 1.99999 -7.22112 24. CR ( 1)Cl 4 2.00000 -100.48615 25. CR ( 2)Cl 4 1.99978 -10.18557 94(v),93(v),98(v) 26. CR ( 3)Cl 4 1.99997 -7.22202 27. CR ( 4)Cl 4 1.99995 -7.22410 28. CR ( 5)Cl 4 1.99999 -7.22112 29. CR ( 1)Cl 5 2.00000 -100.48615 30. CR ( 2)Cl 5 1.99978 -10.18558 84(v),83(v),88(v) 31. CR ( 3)Cl 5 1.99997 -7.22202 32. CR ( 4)Cl 5 1.99995 -7.22410 33. CR ( 5)Cl 5 1.99999 -7.22112 34. CR ( 1)Br 6 2.00000 -476.58802 35. CR ( 2)Br 6 1.99992 -68.16337 85(v),95(v),83(v),93(v) 36. CR ( 3)Br 6 1.99979 -8.37871 37. CR ( 4)Br 6 1.99999 -54.68508 38. CR ( 5)Br 6 1.99990 -8.36569 39. CR ( 6)Br 6 2.00000 -54.68288 40. CR ( 7)Br 6 1.99998 -8.36108 41. CR ( 8)Br 6 1.99999 -54.68443 42. CR ( 9)Br 6 1.99995 -8.36524 43. CR ( 10)Br 6 1.99999 -2.71249 44. CR ( 11)Br 6 1.99993 -2.71656 45. CR ( 12)Br 6 1.99999 -2.71186 46. CR ( 13)Br 6 1.99998 -2.71253 47. CR ( 14)Br 6 1.99998 -2.71474 48. CR ( 1)Br 7 2.00000 -476.58802 49. CR ( 2)Br 7 1.99992 -68.16337 85(v),95(v),83(v),93(v) 50. CR ( 3)Br 7 1.99979 -8.37871 51. CR ( 4)Br 7 1.99999 -54.68508 52. CR ( 5)Br 7 1.99990 -8.36569 53. CR ( 6)Br 7 2.00000 -54.68287 54. CR ( 7)Br 7 1.99998 -8.36108 55. CR ( 8)Br 7 1.99999 -54.68443 56. CR ( 9)Br 7 1.99995 -8.36525 57. CR ( 10)Br 7 1.99999 -2.71249 58. CR ( 11)Br 7 1.99993 -2.71656 59. CR ( 12)Br 7 1.99999 -2.71186 60. CR ( 13)Br 7 1.99998 -2.71253 61. CR ( 14)Br 7 1.99998 -2.71474 62. CR ( 1)Cl 8 2.00000 -100.48614 63. CR ( 2)Cl 8 1.99978 -10.18558 84(v),83(v),88(v) 64. CR ( 3)Cl 8 1.99997 -7.22201 65. CR ( 4)Cl 8 1.99995 -7.22410 66. CR ( 5)Cl 8 1.99999 -7.22112 67. LP ( 1)Cl 3 1.98376 -0.88364 94(v),172(v),98(v),93(v) 68. LP ( 2)Cl 3 1.93371 -0.33756 172(v),174(v),173(v),93(v) 97(v) 69. LP ( 3)Cl 3 1.92636 -0.33866 173(v),174(v),96(v),95(v) 70. LP ( 1)Cl 4 1.98376 -0.88364 94(v),171(v),98(v),93(v) 71. LP ( 2)Cl 4 1.93371 -0.33756 171(v),173(v),174(v),93(v) 97(v) 72. LP ( 3)Cl 4 1.92636 -0.33866 174(v),173(v),96(v),95(v) 73. LP ( 1)Cl 5 1.98376 -0.88364 84(v),170(v),88(v),83(v) 74. LP ( 2)Cl 5 1.93371 -0.33756 170(v),168(v),169(v),83(v) 87(v) 75. LP ( 3)Cl 5 1.92636 -0.33866 169(v),168(v),86(v),85(v) 76. LP ( 1)Br 6 1.98127 -0.87165 85(v),95(v),83(v),93(v) 89(v),99(v) 77. LP ( 2)Br 6 1.94458 -0.36158 170(v),171(v),167(v),172(v) 78. LP ( 1)Br 7 1.98127 -0.87165 85(v),95(v),83(v),93(v) 89(v),99(v) 79. LP ( 2)Br 7 1.94458 -0.36158 170(v),171(v),167(v),172(v) 80. LP ( 1)Cl 8 1.98376 -0.88364 84(v),167(v),88(v),83(v) 81. LP ( 2)Cl 8 1.93371 -0.33756 167(v),169(v),168(v),83(v) 87(v) 82. LP ( 3)Cl 8 1.92636 -0.33866 168(v),169(v),86(v),85(v) 83. RY*( 1)Al 1 0.02418 0.41639 84. RY*( 2)Al 1 0.02085 0.41036 85. RY*( 3)Al 1 0.02019 0.38492 86. RY*( 4)Al 1 0.00899 0.41865 87. RY*( 5)Al 1 0.00373 0.29876 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 0.31983 91. RY*( 9)Al 1 0.00067 0.21283 92. RY*( 10)Al 1 0.00001 1.98540 93. RY*( 1)Al 2 0.02418 0.41639 94. RY*( 2)Al 2 0.02085 0.41036 95. RY*( 3)Al 2 0.02019 0.38492 96. RY*( 4)Al 2 0.00899 0.41865 97. RY*( 5)Al 2 0.00373 0.29876 98. RY*( 6)Al 2 0.00371 0.25627 99. RY*( 7)Al 2 0.00216 0.21173 100. RY*( 8)Al 2 0.00197 0.31983 101. RY*( 9)Al 2 0.00067 0.21283 102. RY*( 10)Al 2 0.00001 1.98540 103. RY*( 1)Cl 3 0.00022 0.84471 104. RY*( 2)Cl 3 0.00015 0.85817 105. RY*( 3)Cl 3 0.00011 0.87151 106. RY*( 4)Cl 3 0.00011 0.65482 107. RY*( 5)Cl 3 0.00006 0.56169 108. RY*( 6)Cl 3 0.00003 0.79184 109. RY*( 7)Cl 3 0.00001 0.84275 110. RY*( 8)Cl 3 0.00001 0.73749 111. RY*( 9)Cl 3 0.00000 4.17278 112. RY*( 10)Cl 3 0.00000 0.82258 113. RY*( 1)Cl 4 0.00022 0.84472 114. RY*( 2)Cl 4 0.00015 0.85812 115. RY*( 3)Cl 4 0.00011 0.87152 116. RY*( 4)Cl 4 0.00011 0.65478 117. RY*( 5)Cl 4 0.00006 0.56169 118. RY*( 6)Cl 4 0.00003 0.79201 119. RY*( 7)Cl 4 0.00001 0.84274 120. RY*( 8)Cl 4 0.00001 0.73742 121. RY*( 9)Cl 4 0.00000 4.17278 122. RY*( 10)Cl 4 0.00000 0.82256 123. RY*( 1)Cl 5 0.00022 0.84471 124. RY*( 2)Cl 5 0.00015 0.85812 125. RY*( 3)Cl 5 0.00011 0.87152 126. RY*( 4)Cl 5 0.00011 0.65479 127. RY*( 5)Cl 5 0.00006 0.56168 128. RY*( 6)Cl 5 0.00003 0.79201 129. RY*( 7)Cl 5 0.00001 0.84274 130. RY*( 8)Cl 5 0.00001 0.73742 131. RY*( 9)Cl 5 0.00000 4.17278 132. RY*( 10)Cl 5 0.00000 0.82256 133. RY*( 1)Br 6 0.00050 0.58428 134. RY*( 2)Br 6 0.00043 0.86653 135. RY*( 3)Br 6 0.00042 0.47027 136. RY*( 4)Br 6 0.00034 0.85345 137. RY*( 5)Br 6 0.00022 0.45522 138. RY*( 6)Br 6 0.00018 1.58886 139. RY*( 7)Br 6 0.00006 0.57517 140. RY*( 8)Br 6 0.00002 1.50881 141. RY*( 9)Br 6 0.00003 0.56610 142. RY*( 10)Br 6 0.00001 10.11468 143. RY*( 11)Br 6 0.00000 52.50360 144. RY*( 12)Br 6 0.00000 21.96850 145. RY*( 1)Br 7 0.00050 0.58429 146. RY*( 2)Br 7 0.00043 0.86653 147. RY*( 3)Br 7 0.00042 0.47027 148. RY*( 4)Br 7 0.00034 0.85345 149. RY*( 5)Br 7 0.00022 0.45522 150. RY*( 6)Br 7 0.00018 1.58886 151. RY*( 7)Br 7 0.00006 0.57517 152. RY*( 8)Br 7 0.00002 1.50882 153. RY*( 9)Br 7 0.00003 0.56610 154. RY*( 10)Br 7 0.00001 10.11472 155. RY*( 11)Br 7 0.00000 52.50354 156. RY*( 12)Br 7 0.00000 21.96850 157. RY*( 1)Cl 8 0.00022 0.84472 158. RY*( 2)Cl 8 0.00015 0.85817 159. RY*( 3)Cl 8 0.00011 0.87150 160. RY*( 4)Cl 8 0.00011 0.65480 161. RY*( 5)Cl 8 0.00006 0.56169 162. RY*( 6)Cl 8 0.00003 0.79184 163. RY*( 7)Cl 8 0.00001 0.84276 164. RY*( 8)Cl 8 0.00001 0.73750 165. RY*( 9)Cl 8 0.00000 4.17278 166. RY*( 10)Cl 8 0.00000 0.82258 167. BD*( 1)Al 1 -Cl 5 0.08063 0.11133 168. BD*( 1)Al 1 -Br 6 0.12804 0.01759 169(g),173(g),174(v),85(g) 170(g),167(g),83(g),134(g) 139(g) 169. BD*( 1)Al 1 -Br 7 0.12804 0.01759 173(v),174(g),168(g),85(g) 167(g),170(g),83(g),146(g) 151(g) 170. BD*( 1)Al 1 -Cl 8 0.08064 0.11133 171. BD*( 1)Al 2 -Cl 3 0.08064 0.11133 172. BD*( 1)Al 2 -Cl 4 0.08063 0.11133 173. BD*( 1)Al 2 -Br 6 0.12804 0.01759 174(g),169(v),168(g),95(g) 171(g),172(g),93(g),134(g) 139(g) 174. BD*( 1)Al 2 -Br 7 0.12804 0.01759 173(g),169(g),168(v),95(g) 171(g),172(g),93(g),146(g) 151(g) ------------------------------- Total Lewis 162.98517 ( 99.3812%) Valence non-Lewis 0.83469 ( 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5983 -3.0689 -2.0131 0.0059 0.0102 0.0131 Low frequencies --- 11.5201 65.3234 88.3671 Diagonal vibrational polarizability: 91.5892913 174.7570031 44.9033823 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.5201 65.3234 88.3670 Red. masses -- 41.2691 34.9689 48.0253 Frc consts -- 0.0032 0.0879 0.2210 IR Inten -- 0.7240 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 17 0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 -0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 0.37 0.28 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 0.39 0.00 7 35 0.00 -0.27 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 8 17 -0.37 0.28 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 89.3965 109.7927 114.6014 Red. masses -- 36.2334 43.9320 32.6750 Frc consts -- 0.1706 0.3120 0.2528 IR Inten -- 0.0000 7.1837 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 17 0.45 0.14 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 4 17 0.45 -0.14 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 5 17 -0.45 -0.14 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 6 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 17 -0.45 0.14 0.00 0.00 0.00 0.43 0.39 0.17 0.00 7 8 9 A A A Frequencies -- 126.3006 134.6961 136.5186 Red. masses -- 40.2390 44.5338 39.0026 Frc consts -- 0.3782 0.4760 0.4283 IR Inten -- 10.8202 0.0000 4.2677 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 0.00 0.00 0.00 0.00 0.36 0.00 -0.35 0.00 2 13 -0.15 0.00 0.00 0.00 0.00 -0.36 0.00 -0.35 0.00 3 17 0.35 0.29 0.00 0.00 0.00 0.35 0.36 -0.16 0.00 4 17 0.35 -0.29 0.00 0.00 0.00 0.35 -0.36 -0.16 0.00 5 17 0.35 0.29 0.00 0.00 0.00 -0.35 0.36 -0.16 0.00 6 35 -0.25 0.00 0.00 0.36 0.00 0.00 0.00 0.26 0.00 7 35 -0.25 0.00 0.00 -0.36 0.00 0.00 0.00 0.26 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 A A A Frequencies -- 163.7780 221.8763 254.8045 Red. masses -- 52.5245 32.1771 37.8996 Frc consts -- 0.8301 0.9333 1.4498 IR Inten -- 0.0000 0.0000 74.7003 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 17 0.13 0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 4 17 0.13 -0.28 0.00 0.00 0.00 0.00 0.13 0.31 0.00 5 17 -0.13 -0.28 0.00 0.00 0.00 0.00 0.13 -0.31 0.00 6 35 0.00 0.00 0.47 -0.22 0.00 0.00 -0.26 0.00 0.00 7 35 0.00 0.00 -0.47 0.22 0.00 0.00 -0.26 0.00 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 A A A Frequencies -- 262.2495 365.8805 471.2805 Red. masses -- 37.4624 30.4693 30.3562 Frc consts -- 1.5180 2.4032 3.9724 IR Inten -- 0.0000 143.5919 349.7112 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 0.54 0.00 0.00 2 13 0.41 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 3 17 0.13 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 4 17 0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 5 17 -0.13 0.34 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 6 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.04 0.00 0.00 7 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.04 0.00 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 A A A Frequencies -- 503.0856 596.8283 602.8968 Red. masses -- 29.7651 29.1807 29.1471 Frc consts -- 4.4386 6.1241 6.2421 IR Inten -- 0.0000 0.0000 294.1960 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 17 0.16 -0.24 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 4 17 0.16 0.24 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 5 17 -0.16 0.24 0.00 0.13 -0.23 0.00 0.13 -0.23 0.00 6 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 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 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3388.143035957.180666037.29000 X 1.00000 0.00000 0.00000 Y 0.00000 0.00039 1.00000 Z 0.00000 1.00000 -0.00039 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02556 0.01454 0.01435 Rotational constants (GHZ): 0.53266 0.30295 0.29893 Zero-point vibrational energy 25834.5 (Joules/Mol) 6.17460 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.57 93.99 127.14 128.62 157.97 (Kelvin) 164.89 181.72 193.80 196.42 235.64 319.23 366.61 377.32 526.42 678.07 723.83 858.70 867.43 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022580 Thermal correction to Enthalpy= 0.023525 Thermal correction to Gibbs Free Energy= -0.034626 Sum of electronic and zero-point Energies= -7469.532851 Sum of electronic and thermal Energies= -7469.520110 Sum of electronic and thermal Enthalpies= -7469.519166 Sum of electronic and thermal Free Energies= -7469.577317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.169 36.829 122.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.166 Vibrational 12.392 30.868 45.757 Vibration 1 0.593 1.987 7.730 Vibration 2 0.597 1.971 4.290 Vibration 3 0.601 1.957 3.696 Vibration 4 0.602 1.957 3.673 Vibration 5 0.606 1.941 3.273 Vibration 6 0.608 1.937 3.189 Vibration 7 0.611 1.927 3.002 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.917 2.852 Vibration 10 0.623 1.887 2.506 Vibration 11 0.648 1.808 1.944 Vibration 12 0.665 1.755 1.697 Vibration 13 0.670 1.742 1.647 Vibration 14 0.739 1.542 1.097 Vibration 15 0.828 1.314 0.734 Vibration 16 0.858 1.243 0.650 Vibration 17 0.955 1.039 0.455 Vibration 18 0.961 1.026 0.445 Q Log10(Q) Ln(Q) Total Bot 0.845239D+16 15.926979 36.673225 Total V=0 0.283784D+21 20.452988 47.094745 Vib (Bot) 0.825169D+01 0.916543 2.110418 Vib (Bot) 1 0.179859D+02 1.254932 2.889587 Vib (Bot) 2 0.315920D+01 0.499577 1.150318 Vib (Bot) 3 0.232737D+01 0.366866 0.844741 Vib (Bot) 4 0.230017D+01 0.361759 0.832981 Vib (Bot) 5 0.186552D+01 0.270801 0.623541 Vib (Bot) 6 0.178538D+01 0.251732 0.579634 Vib (Bot) 7 0.161560D+01 0.208335 0.479709 Vib (Bot) 8 0.151171D+01 0.179468 0.413241 Vib (Bot) 9 0.149082D+01 0.173425 0.399325 Vib (Bot) 10 0.123294D+01 0.090942 0.209401 Vib (Bot) 11 0.890801D+00 -0.050219 -0.115634 Vib (Bot) 12 0.764209D+00 -0.116788 -0.268914 Vib (Bot) 13 0.739815D+00 -0.130877 -0.301355 Vib (Bot) 14 0.498986D+00 -0.301912 -0.695178 Vib (Bot) 15 0.357520D+00 -0.446700 -1.028564 Vib (Bot) 16 0.325794D+00 -0.487056 -1.121489 Vib (Bot) 17 0.251005D+00 -0.600318 -1.382284 Vib (Bot) 18 0.246932D+00 -0.607422 -1.398641 Vib (V=0) 0.277046D+06 5.442552 12.531938 Vib (V=0) 1 0.184928D+02 1.267003 2.917383 Vib (V=0) 2 0.369852D+01 0.568028 1.307932 Vib (V=0) 3 0.288048D+01 0.459464 1.057956 Vib (V=0) 4 0.285388D+01 0.455436 1.048680 Vib (V=0) 5 0.243137D+01 0.385850 0.888453 Vib (V=0) 6 0.235408D+01 0.371820 0.856148 Vib (V=0) 7 0.219121D+01 0.340683 0.784452 Vib (V=0) 8 0.209225D+01 0.320614 0.738241 Vib (V=0) 9 0.207243D+01 0.316480 0.728722 Vib (V=0) 10 0.183047D+01 0.262562 0.604570 Vib (V=0) 11 0.152153D+01 0.182281 0.419717 Vib (V=0) 12 0.141324D+01 0.150217 0.345888 Vib (V=0) 13 0.139293D+01 0.143930 0.331410 Vib (V=0) 14 0.120639D+01 0.081488 0.187632 Vib (V=0) 15 0.111467D+01 0.047147 0.108559 Vib (V=0) 16 0.109678D+01 0.040118 0.092375 Vib (V=0) 17 0.105947D+01 0.025087 0.057766 Vib (V=0) 18 0.105765D+01 0.024343 0.056051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.395156D+07 6.596769 15.189621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000094956 0.000000648 -0.000000304 2 13 0.000094691 -0.000000695 -0.000000107 3 17 -0.000012950 0.000024411 0.000000094 4 17 -0.000012949 -0.000024282 -0.000000089 5 17 0.000013155 -0.000024503 -0.000000245 6 35 0.000000174 0.000000508 0.000096644 7 35 -0.000000070 -0.000000055 -0.000096207 8 17 0.000012905 0.000023968 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096644 RMS 0.000040628 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 --- 0.00022 0.00565 0.01088 0.01615 0.01625 Eigenvalues --- 0.02109 0.02458 0.02852 0.03128 0.04817 Eigenvalues --- 0.08076 0.11097 0.12952 0.17862 0.26058 Eigenvalues --- 0.29349 0.39895 0.40617 Angle between quadratic step and forces= 58.32 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000058 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 -3.20075 -0.00009 0.00000 -0.00035 -0.00035 -3.20111 Y1 0.00009 0.00000 0.00000 -0.00001 0.00005 0.00014 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.20076 0.00009 0.00000 0.00035 0.00035 3.20111 Y2 0.00009 0.00000 0.00000 -0.00004 0.00002 0.00011 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 5.17747 -0.00001 0.00000 -0.00047 -0.00047 5.17699 Y3 3.43914 0.00002 0.00000 0.00047 0.00053 3.43968 Z3 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 X4 5.17857 -0.00001 0.00000 -0.00165 -0.00165 5.17692 Y4 -3.43834 -0.00002 0.00000 -0.00122 -0.00116 -3.43950 Z4 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 X5 -5.17862 0.00001 0.00000 0.00167 0.00167 -5.17695 Y5 -3.43830 -0.00002 0.00000 -0.00121 -0.00116 -3.43946 Z5 -0.00066 0.00000 0.00000 -0.00003 -0.00002 -0.00068 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -0.00112 0.00000 0.00000 0.00055 0.00060 -0.00052 Z6 3.31464 0.00010 0.00000 0.00076 0.00076 3.31540 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00023 0.00000 0.00000 0.00051 0.00057 0.00081 Z7 -3.31464 -0.00010 0.00000 -0.00076 -0.00076 -3.31540 X8 -5.17741 0.00001 0.00000 0.00045 0.00045 -5.17696 Y8 3.43918 0.00002 0.00000 0.00048 0.00054 3.43972 Z8 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001672 0.001800 YES RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-1.760083D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-137|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|ES4215 |24-May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||Title Card Required||0,1|Al,-1.693766,0.00 0048,0.000001|Al,1.693767,0.000047,0.|Cl,2.739798,1.819916,0.000364|Cl ,2.74038,-1.819489,-0.000361|Cl,-2.740408,-1.81947,-0.000349|Br,-0.000 001,-0.000593,1.754031|Br,0.000001,0.000124,-1.754033|Cl,-2.73977,1.81 9935,0.00035||Version=EM64W-G09RevD.01|State=1-A|HF=-7469.542691|RMSD= 5.856e-009|RMSF=4.063e-005|ZeroPoint=0.0098399|Thermal=0.0225805|Dipol e=0.0000042,-0.0002745,0.0000023|DipoleDeriv=2.2117923,0.0000114,-0.00 00003,-0.0000578,1.7488974,0.0000753,0.,0.0000744,1.3284935,2.2117925, -0.0000058,0.0000005,0.0000623,1.7488978,0.0000816,0.0000009,0.0000811 ,1.3284935,-0.6385672,-0.2602141,-0.0000526,-0.3625617,-0.7920054,-0.0 000916,-0.0000731,-0.0000909,-0.336203,-0.6387599,0.2602986,0.0000521, 0.3626162,-0.7918442,-0.0000908,0.0000723,-0.0000901,-0.3362035,-0.638 7674,-0.2603039,-0.0000511,-0.3626174,-0.7918358,-0.0000884,-0.0000706 ,-0.0000869,-0.3362026,-0.9344652,0.0000018,0.0000001,-0.0000004,-0.16 50476,0.0001802,-0.0000001,0.000175,-0.656086,-0.9344648,0.0000028,0.0 000001,-0.0000015,-0.1650481,0.0000222,0.0000001,0.0000243,-0.6560877, -0.6385602,0.2602092,0.0000511,0.3625603,-0.792014,-0.0000885,0.000070 6,-0.0000868,-0.3362043|Polar=128.0000532,0.000189,113.126937,-0.00000 32,0.0035481,93.8535037|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15814273,0.00 001953,0.25026736,0.00000074,0.00003295,0.07633693,-0.01894775,0.00000 171,-0.00000001,0.15814265,-0.00000168,0.00338921,-0.00000659,-0.00001 604,0.25026802,0.,-0.00000656,0.03556189,0.00000013,0.00003445,0.07633 666,0.00282810,-0.00018933,-0.00000006,-0.04498067,-0.06331829,-0.0000 1266,0.05057625,0.00226876,-0.00112963,0.00000080,-0.06062541,-0.11939 951,-0.00002221,0.06921399,0.12937397,0.00000045,0.00000081,-0.0051293 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File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 24 16:35:11 2018.