Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_BRIDGING_PERCY_frequenc y.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73418 0.00002 -0.00004 Al 1.73417 0.00007 0.00003 Cl -2.7472 1.83252 -0.00012 Cl 2.74768 -1.83216 0.00019 Br -0.00002 -0.00004 1.78541 Br 0.00002 -0.00034 -1.78542 Cl 2.75695 1.82602 -0.00017 Cl -2.75743 -1.82567 0.00011 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 -1.734178 0.000018 -0.000037 2 13 0 1.734173 0.000071 0.000034 3 17 0 -2.747195 1.832520 -0.000122 4 17 0 2.747679 -1.832156 0.000189 5 35 0 -0.000024 -0.000044 1.785412 6 35 0 0.000024 -0.000338 -1.785415 7 17 0 2.756951 1.826021 -0.000169 8 17 0 -2.757431 -1.825666 0.000111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468351 0.000000 3 Cl 2.093864 4.841542 0.000000 4 Cl 4.841891 2.093860 6.604808 0.000000 5 Br 2.488999 2.488978 3.754114 3.754135 0.000000 6 Br 2.488982 2.488996 3.754178 3.754137 3.570827 7 Cl 4.848147 2.092885 5.504150 3.658189 3.758154 8 Cl 2.092885 4.848487 3.658200 5.505114 3.758123 6 7 8 6 Br 0.000000 7 Cl 3.758103 0.000000 8 Cl 3.758122 6.613866 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 1.734178 0.000018 0.000037 2 13 0 -1.734173 0.000071 -0.000034 3 17 0 2.747195 1.832520 0.000122 4 17 0 -2.747679 -1.832156 -0.000189 5 35 0 0.000024 -0.000044 -1.785412 6 35 0 -0.000024 -0.000338 1.785415 7 17 0 -2.756951 1.826021 0.000169 8 17 0 2.757431 -1.825666 -0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204185 0.2990685 0.2929708 Standard basis: 6-31G (6D, 7F) There are 126 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 430 primitive gaussians, 126 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1770.3423573150 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= 126 RedAO= T EigKep= 1.28D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=33145675. 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) = -7469.12202140 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 126 NOA= 82 NOB= 82 NVA= 44 NVB= 44 **** Warning!!: The largest alpha MO coefficient is 0.11596667D+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=33120104. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.34D-14 3.70D-09 XBig12= 1.08D+02 4.28D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.34D-14 3.70D-09 XBig12= 1.13D+01 9.36D-01. 24 vectors produced by pass 2 Test12= 1.34D-14 3.70D-09 XBig12= 4.03D-02 5.14D-02. 24 vectors produced by pass 3 Test12= 1.34D-14 3.70D-09 XBig12= 8.98D-05 3.29D-03. 24 vectors produced by pass 4 Test12= 1.34D-14 3.70D-09 XBig12= 3.05D-07 1.37D-04. 16 vectors produced by pass 5 Test12= 1.34D-14 3.70D-09 XBig12= 4.78D-10 5.60D-06. 5 vectors produced by pass 6 Test12= 1.34D-14 3.70D-09 XBig12= 5.46D-13 1.90D-07. 1 vectors produced by pass 7 Test12= 1.34D-14 3.70D-09 XBig12= 5.34D-16 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 142 with 27 vectors. Isotropic polarizability for W= 0.000000 106.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.85831-482.85809-101.54917-101.54917-101.54892 Alpha occ. eigenvalues -- -101.54892 -61.83854 -61.83523 -56.37953 -56.37940 Alpha occ. eigenvalues -- -56.37897 -56.37875 -56.37738 -56.37708 -56.19936 Alpha occ. eigenvalues -- -56.19934 -9.48519 -9.48518 -9.48492 -9.48491 Alpha occ. eigenvalues -- -8.61337 -8.61151 -7.24573 -7.24573 -7.24546 Alpha occ. eigenvalues -- -7.24546 -7.23884 -7.23884 -7.23863 -7.23862 Alpha occ. eigenvalues -- -7.23857 -7.23857 -7.23836 -7.23835 -6.57327 Alpha occ. eigenvalues -- -6.57326 -6.57203 -6.57201 -6.56519 -6.56517 Alpha occ. eigenvalues -- -4.29564 -4.29562 -2.84839 -2.84838 -2.84779 Alpha occ. eigenvalues -- -2.84778 -2.84778 -2.84778 -2.69187 -2.69175 Alpha occ. eigenvalues -- -2.69157 -2.69157 -2.68608 -2.68598 -2.68522 Alpha occ. eigenvalues -- -2.68515 -2.68372 -2.68367 -0.87949 -0.86622 Alpha occ. eigenvalues -- -0.85309 -0.85295 -0.85127 -0.84390 -0.51491 Alpha occ. eigenvalues -- -0.50221 -0.44833 -0.43987 -0.43242 -0.41704 Alpha occ. eigenvalues -- -0.41669 -0.39599 -0.37990 -0.37714 -0.36769 Alpha occ. eigenvalues -- -0.36590 -0.36262 -0.35754 -0.35690 -0.35246 Alpha occ. eigenvalues -- -0.34959 -0.34714 Alpha virt. eigenvalues -- -0.09495 -0.08981 -0.05291 -0.00320 0.00325 Alpha virt. eigenvalues -- 0.00847 0.01872 0.03426 0.07757 0.11014 Alpha virt. eigenvalues -- 0.12701 0.13153 0.16009 0.16084 0.18579 Alpha virt. eigenvalues -- 0.21517 0.37643 0.39482 0.40657 0.40702 Alpha virt. eigenvalues -- 0.42536 0.42750 0.43116 0.45971 0.50989 Alpha virt. eigenvalues -- 0.51243 0.53507 0.53770 0.54112 0.57166 Alpha virt. eigenvalues -- 0.59541 0.60713 0.60909 0.62316 0.63607 Alpha virt. eigenvalues -- 0.65292 0.65700 0.69684 0.80398 0.86805 Alpha virt. eigenvalues -- 6.78163 7.01134 42.49044 45.11433 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.85831-482.85809-101.54917-101.54917-101.54892 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00011 0.00000 -0.00001 -0.00003 0.00000 3 2PX -0.00003 0.00000 -0.00001 0.00001 -0.00001 4 2PY 0.00000 0.00000 0.00002 -0.00001 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00014 0.00000 -0.00006 -0.00015 -0.00005 7 3PX 0.00040 0.00000 -0.00014 0.00014 -0.00015 8 3PY 0.00000 0.00000 0.00015 -0.00015 -0.00015 9 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 10 4S -0.00219 0.00000 -0.00119 0.00223 -0.00140 11 4PX 0.00096 0.00000 -0.00019 -0.00030 -0.00016 12 4PY -0.00001 0.00000 0.00124 -0.00061 -0.00124 13 4PZ 0.00000 0.00079 0.00000 0.00000 0.00000 14 2 Al 1S -0.00001 0.00000 0.00000 0.00000 0.00000 15 2S 0.00011 0.00000 -0.00001 0.00003 -0.00001 16 2PX 0.00003 0.00000 0.00001 0.00001 0.00001 17 2PY 0.00000 0.00000 -0.00002 -0.00002 0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00014 0.00000 -0.00006 0.00015 -0.00007 20 3PX -0.00040 0.00000 0.00013 0.00015 0.00013 21 3PY 0.00000 0.00000 -0.00014 -0.00016 0.00012 22 3PZ 0.00000 0.00022 0.00000 0.00000 0.00000 23 4S -0.00219 0.00000 -0.00112 -0.00227 -0.00101 24 4PX -0.00096 0.00000 0.00020 -0.00029 0.00022 25 4PY 0.00001 0.00000 -0.00122 -0.00064 0.00112 26 4PZ 0.00000 0.00079 0.00000 0.00000 0.00000 27 3 Cl 1S -0.00001 0.00000 -0.01600 -0.01532 0.76514 28 2S -0.00002 0.00000 -0.00020 -0.00019 0.00975 29 2PX -0.00001 0.00000 0.00001 0.00000 -0.00004 30 2PY 0.00001 0.00000 0.00000 0.00001 -0.00007 31 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 32 3S -0.00026 0.00000 0.00015 0.00018 -0.00400 33 3PX 0.00007 0.00000 -0.00004 0.00002 0.00013 34 3PY -0.00003 0.00000 0.00002 -0.00003 0.00016 35 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 36 4S 0.00069 0.00000 -0.00030 -0.00038 0.00363 37 4PX -0.00042 0.00000 0.00015 0.00001 -0.00048 38 4PY -0.00008 0.00000 -0.00013 0.00021 -0.00062 39 4PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 40 4 Cl 1S -0.00001 0.00000 -0.01640 0.01475 0.63796 41 2S -0.00002 0.00000 -0.00021 0.00018 0.00813 42 2PX 0.00001 0.00000 -0.00001 0.00000 0.00004 43 2PY -0.00001 0.00000 0.00000 0.00001 0.00006 44 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 45 3S -0.00026 0.00000 0.00016 -0.00018 -0.00335 46 3PX -0.00007 0.00000 0.00004 0.00002 -0.00011 47 3PY 0.00003 0.00000 -0.00002 -0.00004 -0.00014 48 3PZ 0.00000 0.00006 0.00000 0.00000 0.00000 49 4S 0.00069 0.00000 -0.00031 0.00037 0.00306 50 4PX 0.00042 0.00000 -0.00015 0.00000 0.00039 51 4PY 0.00008 0.00000 0.00012 0.00022 0.00052 52 4PZ 0.00000 -0.00025 0.00000 0.00000 0.00000 53 5 Br 1S 0.70199 0.70315 0.00002 0.00000 0.00002 54 2S 0.01870 0.01838 0.00009 0.00000 0.00009 55 3S -0.01756 -0.01649 -0.00027 0.00000 -0.00028 56 4S -0.01439 -0.01286 -0.00032 0.00000 -0.00034 57 5S -0.01221 -0.01025 -0.00053 -0.00001 -0.00056 58 6S 0.00684 0.00457 0.00068 0.00001 0.00072 59 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 7PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 62 8PX 0.00000 0.00000 0.00000 -0.00002 0.00000 63 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 64 8PZ 0.00005 0.00004 -0.00001 0.00000 -0.00001 65 9PX 0.00000 0.00000 0.00000 0.00012 -0.00001 66 9PY 0.00000 0.00000 0.00000 -0.00007 -0.00001 67 9PZ -0.00033 -0.00020 0.00002 0.00000 0.00002 68 10PX 0.00000 0.00000 0.00001 -0.00054 0.00005 69 10PY 0.00000 0.00000 0.00000 0.00025 0.00002 70 10PZ 0.00128 0.00044 0.00008 0.00000 0.00009 71 11XX 0.01379 0.01244 0.00031 0.00000 0.00033 72 11YY 0.01379 0.01244 0.00031 0.00000 0.00032 73 11ZZ 0.01380 0.01244 0.00031 0.00000 0.00033 74 11XY 0.00000 0.00000 -0.00001 0.00000 0.00001 75 11XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 76 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 6 Br 1S 0.70322 -0.70191 0.00002 0.00000 0.00002 78 2S 0.01873 -0.01835 0.00009 0.00000 0.00009 79 3S -0.01759 0.01646 -0.00027 0.00000 -0.00028 80 4S -0.01442 0.01283 -0.00032 0.00000 -0.00034 81 5S -0.01223 0.01023 -0.00053 -0.00001 -0.00056 82 6S 0.00685 -0.00456 0.00068 0.00001 0.00072 83 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 84 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 85 7PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 86 8PX 0.00000 0.00000 0.00000 -0.00002 0.00000 87 8PY 0.00000 0.00000 0.00000 0.00001 0.00000 88 8PZ -0.00005 0.00004 0.00001 0.00000 0.00001 89 9PX 0.00000 0.00000 0.00000 0.00012 -0.00001 90 9PY 0.00000 0.00000 0.00000 -0.00007 -0.00001 91 9PZ 0.00033 -0.00020 -0.00002 0.00000 -0.00002 92 10PX 0.00000 0.00000 0.00001 -0.00054 0.00005 93 10PY 0.00000 0.00000 0.00000 0.00025 0.00002 94 10PZ -0.00128 0.00043 -0.00008 0.00000 -0.00009 95 11XX 0.01382 -0.01242 0.00031 0.00000 0.00033 96 11YY 0.01381 -0.01241 0.00031 0.00000 0.00032 97 11ZZ 0.01382 -0.01241 0.00031 0.00000 0.00033 98 11XY 0.00000 0.00000 -0.00001 0.00000 0.00001 99 11XZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 7 Cl 1S -0.00001 0.00000 0.69344 0.71527 0.01753 102 2S -0.00002 0.00000 0.00884 0.00912 0.00022 103 2PX 0.00001 0.00000 0.00004 0.00004 0.00000 104 2PY 0.00001 0.00000 -0.00006 -0.00006 0.00000 105 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3PY 1.14274 48 3PZ 1.26628 49 4S 0.56980 50 4PX 0.55341 51 4PY 0.44845 52 4PZ 0.64051 53 5 Br 1S 2.00042 54 2S 2.10959 55 3S 0.80007 56 4S 1.75137 57 5S 1.15653 58 6S 0.98613 59 7PX 1.99678 60 7PY 1.99730 61 7PZ 1.99699 62 8PX 1.99140 63 8PY 1.99316 64 8PZ 1.99182 65 9PX 0.89644 66 9PY 1.04050 67 9PZ 0.91607 68 10PX 0.70272 69 10PY 0.88852 70 10PZ 0.77063 71 11XX 1.06534 72 11YY 1.06671 73 11ZZ 1.06491 74 11XY 1.99985 75 11XZ 1.99945 76 11YZ 1.99989 77 6 Br 1S 2.00042 78 2S 2.10959 79 3S 0.80007 80 4S 1.75137 81 5S 1.15653 82 6S 0.98613 83 7PX 1.99678 84 7PY 1.99730 85 7PZ 1.99699 86 8PX 1.99140 87 8PY 1.99316 88 8PZ 1.99182 89 9PX 0.89644 90 9PY 1.04050 91 9PZ 0.91607 92 10PX 0.70272 93 10PY 0.88852 94 10PZ 0.77063 95 11XX 1.06534 96 11YY 1.06671 97 11ZZ 1.06491 98 11XY 1.99985 99 11XZ 1.99945 100 11YZ 1.99989 101 7 Cl 1S 1.99965 102 2S 1.99720 103 2PX 1.99115 104 2PY 1.99032 105 2PZ 1.99169 106 3S 1.40957 107 3PX 1.23146 108 3PY 1.14393 109 3PZ 1.26629 110 4S 0.56972 111 4PX 0.55215 112 4PY 0.44911 113 4PZ 0.64018 114 8 Cl 1S 1.99965 115 2S 1.99720 116 2PX 1.99115 117 2PY 1.99032 118 2PZ 1.99169 119 3S 1.40957 120 3PX 1.23142 121 3PY 1.14397 122 3PZ 1.26629 123 4S 0.56972 124 4PX 0.55209 125 4PY 0.44916 126 4PZ 0.64018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.498843 -0.055442 0.310899 -0.003702 0.146920 0.146924 2 Al -0.055442 11.498846 -0.003703 0.310907 0.146924 0.146920 3 Cl 0.310899 -0.003703 17.011898 -0.000005 -0.027714 -0.027711 4 Cl -0.003702 0.310907 -0.000005 17.011890 -0.027713 -0.027712 5 Br 0.146920 0.146924 -0.027714 -0.027713 35.055950 -0.056911 6 Br 0.146924 0.146920 -0.027711 -0.027712 -0.056911 35.055949 7 Cl -0.003731 0.311154 0.000050 -0.030600 -0.027432 -0.027435 8 Cl 0.311160 -0.003730 -0.030599 0.000050 -0.027432 -0.027433 7 8 1 Al -0.003731 0.311160 2 Al 0.311154 -0.003730 3 Cl 0.000050 -0.030599 4 Cl -0.030600 0.000050 5 Br -0.027432 -0.027432 6 Br -0.027435 -0.027433 7 Cl 17.010415 -0.000005 8 Cl -0.000005 17.010408 Mulliken charges: 1 1 Al 0.648127 2 Al 0.648123 3 Cl -0.233114 4 Cl -0.233115 5 Br -0.182592 6 Br -0.182592 7 Cl -0.232417 8 Cl -0.232419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.648127 2 Al 0.648123 3 Cl -0.233114 4 Cl -0.233115 5 Br -0.182592 6 Br -0.182592 7 Cl -0.232417 8 Cl -0.232419 APT charges: 1 1 Al 1.746501 2 Al 1.746500 3 Cl -0.551886 4 Cl -0.551893 5 Br -0.643023 6 Br -0.643023 7 Cl -0.551586 8 Cl -0.551592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.746501 2 Al 1.746500 3 Cl -0.551886 4 Cl -0.551893 5 Br -0.643023 6 Br -0.643023 7 Cl -0.551586 8 Cl -0.551592 Electronic spatial extent (au): = 4002.5329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.2897 YY= -127.8817 ZZ= -113.0782 XY= -0.0459 XZ= 0.0004 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2065 YY= -4.7985 ZZ= 10.0050 XY= -0.0459 XZ= 0.0004 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0167 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0018 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.0031 YYZ= 0.0000 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3117.2890 YYYY= -1212.3427 ZZZZ= -841.8432 XXXY= -0.0019 XXXZ= -0.0023 YYYX= -0.4401 YYYZ= -0.0144 ZZZX= -0.0020 ZZZY= -0.0145 XXYY= -779.8242 XXZZ= -611.1421 YYZZ= -342.6546 XXYZ= -0.0135 YYXZ= -0.0020 ZZXY= -0.0368 N-N= 1.770342357315D+03 E-N=-2.134714097565D+04 KE= 7.442616664126D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.858309 582.894461 2 O -482.858093 582.823644 3 O -101.549171 137.060066 4 O -101.549165 137.060900 5 O -101.548923 137.060142 6 O -101.548917 137.060948 7 O -61.838537 121.335479 8 O -61.835226 121.556340 9 O -56.379534 117.103725 10 O -56.379396 117.109280 11 O -56.378966 117.114476 12 O -56.378749 117.123148 13 O -56.377377 117.117604 14 O -56.377085 117.129240 15 O -56.199363 79.222331 16 O -56.199343 79.224918 17 O -9.485194 21.702812 18 O -9.485176 21.705099 19 O -9.484922 21.703429 20 O -9.484905 21.705454 21 O -8.613374 27.918701 22 O -8.611510 27.979821 23 O -7.245732 20.535773 24 O -7.245729 20.536255 25 O -7.245464 20.535874 26 O -7.245461 20.536300 27 O -7.238842 20.545931 28 O -7.238839 20.546319 29 O -7.238627 20.543408 30 O -7.238615 20.545527 31 O -7.238573 20.546399 32 O -7.238570 20.546866 33 O -7.238361 20.543791 34 O -7.238349 20.545637 35 O -6.573273 26.111553 36 O -6.573262 26.114349 37 O -6.572029 26.118913 38 O -6.572010 26.123795 39 O -6.565192 26.127236 40 O -6.565168 26.133275 41 O -4.295636 10.834307 42 O -4.295620 10.838178 43 O -2.848385 9.806749 44 O -2.848384 9.806599 45 O -2.847789 9.800628 46 O -2.847783 9.815573 47 O -2.847777 9.815577 48 O -2.847777 9.801943 49 O -2.691871 21.557581 50 O -2.691747 21.564752 51 O -2.691571 21.569744 52 O -2.691567 21.570552 53 O -2.686081 21.566761 54 O -2.685982 21.572458 55 O -2.685221 21.568517 56 O -2.685146 21.572700 57 O -2.683718 21.566434 58 O -2.683668 21.569369 59 O -0.879494 3.082078 60 O -0.866215 2.962907 61 O -0.853088 3.115388 62 O -0.852947 3.118510 63 O -0.851274 3.449491 64 O -0.843905 3.876084 65 O -0.514913 2.049927 66 O -0.502211 2.309448 67 O -0.448334 2.067844 68 O -0.439867 2.206428 69 O -0.432421 2.162484 70 O -0.417038 2.290103 71 O -0.416686 2.338056 72 O -0.395993 2.428853 73 O -0.379903 2.315100 74 O -0.377142 2.422359 75 O -0.367687 2.337534 76 O -0.365904 2.251095 77 O -0.362616 2.343443 78 O -0.357544 2.290917 79 O -0.356895 2.419900 80 O -0.352465 2.366061 81 O -0.349592 2.482598 82 O -0.347144 2.474084 83 V -0.094950 2.685406 84 V -0.089811 2.692307 85 V -0.052905 1.729026 86 V -0.003202 1.400900 87 V 0.003253 1.787556 88 V 0.008470 2.089626 89 V 0.018725 1.500173 90 V 0.034256 1.327695 91 V 0.077574 1.086076 92 V 0.110137 0.776456 93 V 0.127012 1.422458 94 V 0.131533 1.205883 95 V 0.160087 1.480467 96 V 0.160842 1.720271 97 V 0.185794 1.671139 98 V 0.215169 1.213597 99 V 0.376431 3.076574 100 V 0.394821 2.748707 101 V 0.406573 2.745007 102 V 0.407016 2.602967 103 V 0.425357 3.176199 104 V 0.427497 2.790493 105 V 0.431156 2.590863 106 V 0.459712 3.199957 107 V 0.509890 2.835638 108 V 0.512428 2.876822 109 V 0.535065 2.998753 110 V 0.537705 3.222663 111 V 0.541124 2.865444 112 V 0.571661 3.382142 113 V 0.595409 3.334780 114 V 0.607135 3.327853 115 V 0.609087 3.727153 116 V 0.623156 2.729937 117 V 0.636075 3.795929 118 V 0.652922 3.306838 119 V 0.657002 3.064975 120 V 0.696844 3.186671 121 V 0.803978 3.188788 122 V 0.868053 4.391155 123 V 6.781633 26.728904 124 V 7.011338 27.532290 125 V 42.490442 213.808243 126 V 45.114333 224.577385 Total kinetic energy from orbitals= 7.442616664126D+03 Exact polarizability: 126.686 -0.102 108.712 -0.001 0.002 84.469 Approx polarizability: 153.349 -0.209 153.134 -0.002 0.003 120.378 ******************************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: 48342 in NPA, 63970 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 -55.60161 2 Al 1 S Cor( 2S) 1.99971 -4.85833 3 Al 1 S Val( 3S) 0.69224 -0.28697 4 Al 1 S Ryd( 4S) 0.00129 0.13452 5 Al 1 px Cor( 2p) 1.99994 -2.84568 6 Al 1 px Val( 3p) 0.35962 -0.10668 7 Al 1 px Ryd( 4p) 0.00480 0.14977 8 Al 1 py Cor( 2p) 1.99997 -2.84364 9 Al 1 py Val( 3p) 0.36027 -0.07247 10 Al 1 py Ryd( 4p) 0.00956 0.15564 11 Al 1 pz Cor( 2p) 1.99994 -2.84604 12 Al 1 pz Val( 3p) 0.35062 -0.11514 13 Al 1 pz Ryd( 4p) 0.00381 0.12148 14 Al 2 S Cor( 1S) 2.00000 -55.60161 15 Al 2 S Cor( 2S) 1.99971 -4.85833 16 Al 2 S Val( 3S) 0.69224 -0.28697 17 Al 2 S Ryd( 4S) 0.00129 0.13452 18 Al 2 px Cor( 2p) 1.99994 -2.84568 19 Al 2 px Val( 3p) 0.35962 -0.10668 20 Al 2 px Ryd( 4p) 0.00480 0.14977 21 Al 2 py Cor( 2p) 1.99997 -2.84364 22 Al 2 py Val( 3p) 0.36027 -0.07247 23 Al 2 py Ryd( 4p) 0.00956 0.15564 24 Al 2 pz Cor( 2p) 1.99994 -2.84604 25 Al 2 pz Val( 3p) 0.35062 -0.11514 26 Al 2 pz Ryd( 4p) 0.00381 0.12148 27 Cl 3 S Cor( 1S) 2.00000 -101.00380 28 Cl 3 S Cor( 2S) 1.99989 -9.64537 29 Cl 3 S Val( 3S) 1.89717 -1.14675 30 Cl 3 S Ryd( 4S) 0.00102 0.64471 31 Cl 3 px Cor( 2p) 1.99998 -7.23625 32 Cl 3 px Val( 3p) 1.87177 -0.36235 33 Cl 3 px Ryd( 4p) 0.00058 0.56187 34 Cl 3 py Cor( 2p) 1.99997 -7.23972 35 Cl 3 py Val( 3p) 1.76023 -0.38183 36 Cl 3 py Ryd( 4p) 0.00129 0.47463 37 Cl 3 pz Cor( 2p) 1.99999 -7.23478 38 Cl 3 pz Val( 3p) 1.92143 -0.35463 39 Cl 3 pz Ryd( 4p) 0.00039 0.51228 40 Cl 4 S Cor( 1S) 2.00000 -101.00379 41 Cl 4 S Cor( 2S) 1.99989 -9.64537 42 Cl 4 S Val( 3S) 1.89717 -1.14675 43 Cl 4 S Ryd( 4S) 0.00102 0.64472 44 Cl 4 px Cor( 2p) 1.99998 -7.23625 45 Cl 4 px Val( 3p) 1.87172 -0.36235 46 Cl 4 px Ryd( 4p) 0.00058 0.56186 47 Cl 4 py Cor( 2p) 1.99997 -7.23972 48 Cl 4 py Val( 3p) 1.76028 -0.38182 49 Cl 4 py Ryd( 4p) 0.00129 0.47464 50 Cl 4 pz Cor( 2p) 1.99999 -7.23478 51 Cl 4 pz Val( 3p) 1.92142 -0.35463 52 Cl 4 pz Ryd( 4p) 0.00039 0.51228 53 Br 5 S Cor( 1S) 2.00000 -477.85972 54 Br 5 S Cor( 2S) 1.99997 -63.71700 55 Br 5 S Cor( 3S) 1.99962 -11.25279 56 Br 5 S Val( 4S) 1.88944 -1.22874 57 Br 5 S Ryd( 5S) 0.00192 1.30215 58 Br 5 S Ryd( 7S) 0.00009 34.19674 59 Br 5 S Ryd( 6S) 0.00000 15.34291 60 Br 5 px Cor( 2p) 2.00000 -54.92035 61 Br 5 px Cor( 3p) 1.99992 -8.02553 62 Br 5 px Val( 4p) 1.69165 -0.38802 63 Br 5 px Ryd( 5p) 0.00030 0.62071 64 Br 5 py Cor( 2p) 2.00000 -54.91761 65 Br 5 py Cor( 3p) 1.99999 -8.01866 66 Br 5 py Val( 4p) 1.95120 -0.37450 67 Br 5 py Ryd( 5p) 0.00015 0.52550 68 Br 5 pz Cor( 2p) 2.00000 -54.91969 69 Br 5 pz Cor( 3p) 1.99997 -8.02488 70 Br 5 pz Val( 4p) 1.77702 -0.39602 71 Br 5 pz Ryd( 5p) 0.00063 0.86395 72 Br 5 dxy Cor( 3d) 1.99994 -2.68594 73 Br 5 dxz Cor( 3d) 1.99974 -2.69145 74 Br 5 dyz Cor( 3d) 1.99995 -2.68519 75 Br 5 dx2y2 Cor( 3d) 1.99992 -2.68596 76 Br 5 dz2 Cor( 3d) 1.99993 -2.68915 77 Br 6 S Cor( 1S) 2.00000 -477.85972 78 Br 6 S Cor( 2S) 1.99997 -63.71701 79 Br 6 S Cor( 3S) 1.99962 -11.25278 80 Br 6 S Val( 4S) 1.88944 -1.22874 81 Br 6 S Ryd( 5S) 0.00192 1.30215 82 Br 6 S Ryd( 7S) 0.00009 34.19673 83 Br 6 S Ryd( 6S) 0.00000 15.34292 84 Br 6 px Cor( 2p) 2.00000 -54.92035 85 Br 6 px Cor( 3p) 1.99992 -8.02554 86 Br 6 px Val( 4p) 1.69165 -0.38802 87 Br 6 px Ryd( 5p) 0.00030 0.62071 88 Br 6 py Cor( 2p) 2.00000 -54.91761 89 Br 6 py Cor( 3p) 1.99999 -8.01866 90 Br 6 py Val( 4p) 1.95120 -0.37450 91 Br 6 py Ryd( 5p) 0.00015 0.52550 92 Br 6 pz Cor( 2p) 2.00000 -54.91969 93 Br 6 pz Cor( 3p) 1.99997 -8.02488 94 Br 6 pz Val( 4p) 1.77702 -0.39602 95 Br 6 pz Ryd( 5p) 0.00063 0.86395 96 Br 6 dxy Cor( 3d) 1.99994 -2.68594 97 Br 6 dxz Cor( 3d) 1.99974 -2.69145 98 Br 6 dyz Cor( 3d) 1.99995 -2.68519 99 Br 6 dx2y2 Cor( 3d) 1.99992 -2.68596 100 Br 6 dz2 Cor( 3d) 1.99993 -2.68915 101 Cl 7 S Cor( 1S) 2.00000 -101.00270 102 Cl 7 S Cor( 2S) 1.99989 -9.64672 103 Cl 7 S Val( 3S) 1.89700 -1.14718 104 Cl 7 S Ryd( 4S) 0.00102 0.64273 105 Cl 7 px Cor( 2p) 1.99998 -7.23655 106 Cl 7 px Val( 3p) 1.87029 -0.36278 107 Cl 7 px Ryd( 4p) 0.00059 0.56179 108 Cl 7 py Cor( 2p) 1.99997 -7.23995 109 Cl 7 py Val( 3p) 1.76156 -0.38198 110 Cl 7 py Ryd( 4p) 0.00129 0.47462 111 Cl 7 pz Cor( 2p) 1.99999 -7.23505 112 Cl 7 pz Val( 3p) 1.92123 -0.35488 113 Cl 7 pz Ryd( 4p) 0.00039 0.51275 114 Cl 8 S Cor( 1S) 2.00000 -101.00270 115 Cl 8 S Cor( 2S) 1.99989 -9.64672 116 Cl 8 S Val( 3S) 1.89700 -1.14718 117 Cl 8 S Ryd( 4S) 0.00102 0.64273 118 Cl 8 px Cor( 2p) 1.99998 -7.23655 119 Cl 8 px Val( 3p) 1.87024 -0.36279 120 Cl 8 px Ryd( 4p) 0.00059 0.56178 121 Cl 8 py Cor( 2p) 1.99997 -7.23994 122 Cl 8 py Val( 3p) 1.76161 -0.38197 123 Cl 8 py Ryd( 4p) 0.00129 0.47464 124 Cl 8 pz Cor( 2p) 1.99999 -7.23505 125 Cl 8 pz Val( 3p) 1.92123 -0.35488 126 Cl 8 pz Ryd( 4p) 0.00039 0.51274 WARNING: Population inversion found on atom Br 5 Population inversion found on atom Br 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.21823 9.99956 1.76275 0.01946 11.78177 Al 2 1.21823 9.99956 1.76275 0.01946 11.78177 Cl 3 -0.45370 9.99983 7.45059 0.00329 17.45370 Cl 4 -0.45370 9.99983 7.45059 0.00329 17.45370 Br 5 -0.31133 27.99892 7.30930 0.00310 35.31133 Br 6 -0.31133 27.99892 7.30930 0.00310 35.31133 Cl 7 -0.45320 9.99983 7.45008 0.00329 17.45320 Cl 8 -0.45320 9.99983 7.45008 0.00329 17.45320 ======================================================================= * Total * 0.00000 115.99627 47.94546 0.05827 164.00000 Natural Population -------------------------------------------------------- Core 115.99627 ( 99.9968% of 116) Valence 47.94546 ( 99.8864% of 48) Natural Minimal Basis 163.94173 ( 99.9645% of 164) Natural Rydberg Basis 0.05827 ( 0.0355% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.69)3p( 1.07)4p( 0.02) Al 2 [core]3S( 0.69)3p( 1.07)4p( 0.02) Cl 3 [core]3S( 1.90)3p( 5.55) Cl 4 [core]3S( 1.90)3p( 5.55) Br 5 [core]4S( 1.89)4p( 5.42) Br 6 [core]4S( 1.89)4p( 5.42) Cl 7 [core]3S( 1.90)3p( 5.55) Cl 8 [core]3S( 1.90)3p( 5.55) 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) 1.90 162.93138 1.06862 58 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99626 ( 99.997% of 116) Valence Lewis 46.93513 ( 97.782% of 48) ================== ============================ Total Lewis 162.93138 ( 99.348% of 164) ----------------------------------------------------- Valence non-Lewis 1.01694 ( 0.620% of 164) Rydberg non-Lewis 0.05168 ( 0.032% of 164) ================== ============================ Total non-Lewis 1.06862 ( 0.652% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97313) BD ( 1)Al 1 -Cl 3 ( 18.84%) 0.4341*Al 1 s( 30.91%)p 2.23( 69.09%) 0.0000 0.0000 0.5557 -0.0188 0.0000 0.4346 0.0220 0.0000 0.7068 0.0442 0.0000 0.0001 0.0000 ( 81.16%) 0.9009*Cl 3 s( 23.19%)p 3.31( 76.81%) 0.0000 0.0000 0.4814 0.0109 0.0000 -0.4388 0.0105 0.0000 -0.7582 0.0241 0.0000 0.0000 0.0000 2. (1.96044) BD ( 1)Al 1 -Br 5 ( 15.12%) 0.3888*Al 1 s( 19.15%)p 4.22( 80.85%) 0.0000 -0.0007 0.4368 0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0010 -0.0001 -0.0002 -0.7063 -0.0331 ( 84.88%) 0.9213*Br 5 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 -0.0001 0.0002 0.3962 -0.0159 0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0001 0.5854 0.0020 0.0000 0.0000 0.0000 0.0001 -0.0001 3. (1.96044) BD ( 1)Al 1 -Br 6 ( 15.12%) 0.3888*Al 1 s( 19.15%)p 4.22( 80.85%) 0.0000 -0.0007 0.4369 0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0011 -0.0001 0.0002 0.7063 0.0331 ( 84.88%) 0.9213*Br 6 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 -0.0001 0.0002 0.3962 -0.0159 0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 -0.5854 -0.0020 0.0000 0.0000 0.0000 0.0001 -0.0001 4. (1.97318) BD ( 1)Al 1 -Cl 8 ( 18.85%) 0.4341*Al 1 s( 30.96%)p 2.23( 69.04%) 0.0000 0.0000 0.5561 -0.0191 0.0000 0.4376 0.0221 0.0000 -0.7047 -0.0440 0.0000 -0.0001 0.0000 ( 81.15%) 0.9009*Cl 8 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4818 0.0109 0.0000 -0.4439 0.0106 0.0000 0.7550 -0.0241 0.0000 0.0001 0.0000 5. (1.97313) BD ( 1)Al 2 -Cl 4 ( 18.84%) 0.4341*Al 2 s( 30.91%)p 2.23( 69.09%) 0.0000 0.0000 0.5557 -0.0188 0.0000 -0.4348 -0.0220 0.0000 -0.7067 -0.0442 0.0000 -0.0001 0.0000 ( 81.16%) 0.9009*Cl 4 s( 23.19%)p 3.31( 76.81%) 0.0000 0.0000 0.4814 0.0109 0.0000 0.4390 -0.0105 0.0000 0.7581 -0.0241 0.0000 0.0001 0.0000 6. (1.96044) BD ( 1)Al 2 -Br 5 ( 15.12%) 0.3888*Al 2 s( 19.15%)p 4.22( 80.85%) 0.0000 0.0007 -0.4369 -0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0010 -0.0001 0.0002 0.7063 0.0331 ( 84.88%) 0.9213*Br 5 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 0.0001 -0.0002 -0.3962 0.0159 -0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0001 -0.5854 -0.0020 0.0000 0.0000 0.0000 -0.0001 0.0001 7. (1.96044) BD ( 1)Al 2 -Br 6 ( 15.12%) 0.3888*Al 2 s( 19.15%)p 4.22( 80.85%) 0.0000 0.0007 -0.4368 -0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0008 0.0000 -0.0002 -0.7063 -0.0331 ( 84.88%) 0.9213*Br 6 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 0.0001 -0.0002 -0.3962 0.0159 -0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0001 0.5854 0.0020 0.0000 0.0000 0.0000 -0.0001 0.0001 8. (1.97318) BD ( 1)Al 2 -Cl 7 ( 18.85%) 0.4341*Al 2 s( 30.96%)p 2.23( 69.04%) 0.0000 0.0000 0.5561 -0.0190 0.0000 -0.4374 -0.0221 0.0000 0.7048 0.0440 0.0000 0.0001 0.0000 ( 81.15%) 0.9009*Cl 7 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4818 0.0109 0.0000 0.4437 -0.0106 0.0000 -0.7551 0.0241 0.0000 -0.0001 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99971) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 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 15. (1.99971) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99995) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 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 20. (1.99989) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 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 25. (1.99989) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99997) CR ( 2)Br 5 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99962) CR ( 3)Br 5 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (2.00000) CR ( 4)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99992) CR ( 5)Br 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 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 34. (2.00000) CR ( 6)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99999) CR ( 7)Br 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 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 36. (1.99999) CR ( 8)Br 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 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 37. (1.99997) CR ( 9)Br 5 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 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99994) CR (10)Br 5 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 1.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99974) CR (11)Br 5 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 40. (1.99995) CR (12)Br 5 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 41. (1.99992) CR (13)Br 5 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 -0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 42. (1.99993) CR (14)Br 5 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 43. (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 44. (1.99997) CR ( 2)Br 6 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99962) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (2.00000) 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 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 47. (1.99992) 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 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 48. (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 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 49. (1.99999) 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 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99997) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99994) 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 1.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99974) 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 1.0000 0.0000 0.0000 0.0000 54. (1.99995) 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 55. (1.99992) 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 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 56. (1.99993) 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 57. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99989) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 59. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99989) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99997) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0000 0.0000 0.0000 67. (1.98156) LP ( 1)Cl 3 s( 76.56%)p 0.31( 23.44%) 0.0000 -0.0003 0.8750 -0.0055 0.0001 0.1908 -0.0018 0.0001 0.4450 -0.0035 0.0000 0.0000 0.0000 68. (1.93048) LP ( 2)Cl 3 s( 0.26%)p99.99( 99.74%) 0.0000 0.0000 0.0507 0.0005 0.0000 0.8779 0.0081 0.0000 -0.4760 -0.0046 0.0000 0.0000 0.0000 69. (1.92165) LP ( 3)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 0.9999 0.0108 70. (1.98156) LP ( 1)Cl 4 s( 76.56%)p 0.31( 23.44%) 0.0000 -0.0003 0.8750 -0.0055 -0.0001 -0.1909 0.0018 -0.0001 -0.4449 0.0035 0.0000 0.0000 0.0000 71. (1.93048) LP ( 2)Cl 4 s( 0.26%)p99.99( 99.74%) 0.0000 0.0000 0.0507 0.0005 0.0000 -0.8778 -0.0081 0.0000 0.4762 0.0046 0.0000 0.0001 0.0000 72. (1.92165) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9999 0.0108 73. (1.98222) LP ( 1)Br 5 s( 68.62%)p 0.46( 31.38%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.8282 0.0140 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.5602 -0.0005 0.0000 0.0000 0.0000 -0.0001 0.0001 74. (1.95120) LP ( 2)Br 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0001 1.0000 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 75. (1.98222) LP ( 1)Br 6 s( 68.62%)p 0.46( 31.38%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.8282 0.0140 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.5602 0.0005 0.0000 0.0000 0.0000 -0.0001 0.0001 76. (1.95120) LP ( 2)Br 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0001 1.0000 0.0016 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 77. (1.98153) LP ( 1)Cl 7 s( 76.51%)p 0.31( 23.49%) 0.0000 -0.0003 0.8747 -0.0055 -0.0001 -0.1924 0.0019 0.0001 0.4448 -0.0034 0.0000 0.0000 0.0000 78. (1.93027) LP ( 2)Cl 7 s( 0.27%)p99.99( 99.73%) 0.0000 0.0000 0.0521 0.0005 0.0000 -0.8751 -0.0081 0.0000 -0.4810 -0.0046 0.0000 -0.0001 0.0000 79. (1.92146) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9999 0.0109 80. (1.98153) LP ( 1)Cl 8 s( 76.51%)p 0.31( 23.49%) 0.0000 -0.0003 0.8747 -0.0055 0.0001 0.1926 -0.0019 -0.0001 -0.4447 0.0034 0.0000 0.0000 0.0000 81. (1.93027) LP ( 2)Cl 8 s( 0.27%)p99.99( 99.73%) 0.0000 0.0000 0.0520 0.0005 0.0000 0.8750 0.0081 0.0000 0.4812 0.0046 0.0000 -0.0001 0.0000 82. (1.92146) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0109 83. (0.01062) RY*( 1)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0017 0.0000 0.0002 -0.0035 0.0000 -0.0624 0.9980 0.0000 0.0000 0.0001 84. (0.00549) RY*( 2)Al 1 s( 8.32%)p11.01( 91.68%) 0.0000 0.0000 0.0166 0.2880 0.0000 0.0397 -0.9567 0.0000 0.0002 -0.0038 0.0000 0.0000 0.0002 85. (0.00430) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0467 0.9989 86. (0.00060) RY*( 4)Al 1 s( 91.50%)p 0.09( 8.50%) 0.0000 0.0000 -0.0067 0.9565 0.0000 0.0354 0.2893 0.0000 -0.0001 -0.0006 0.0000 0.0000 0.0000 87. (0.01062) RY*( 1)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0017 0.0000 -0.0002 0.0033 0.0000 0.0624 -0.9980 0.0000 0.0000 -0.0001 88. (0.00549) RY*( 2)Al 2 s( 8.32%)p11.01( 91.68%) 0.0000 0.0000 0.0166 0.2880 0.0000 -0.0397 0.9567 0.0000 -0.0002 0.0037 0.0000 0.0000 -0.0001 89. (0.00430) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0467 0.9989 90. (0.00060) RY*( 4)Al 2 s( 91.50%)p 0.09( 8.50%) 0.0000 0.0000 -0.0067 0.9565 0.0000 -0.0354 -0.2893 0.0000 0.0001 0.0006 0.0000 0.0000 0.0000 91. (0.00116) RY*( 1)Cl 3 s( 60.35%)p 0.66( 39.65%) 0.0000 0.0000 0.0054 0.7768 0.0000 -0.0032 -0.3381 0.0000 -0.0051 -0.5312 0.0000 0.0000 0.0000 92. (0.00019) RY*( 2)Cl 3 s( 0.21%)p99.99( 99.79%) 0.0000 0.0000 0.0007 0.0458 0.0000 -0.0091 0.8717 0.0000 0.0029 -0.4878 0.0000 0.0000 0.0003 93. (0.00016) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 -0.0108 0.9999 94. (0.00006) RY*( 4)Cl 3 s( 39.43%)p 1.54( 60.57%) 95. (0.00116) RY*( 1)Cl 4 s( 60.35%)p 0.66( 39.65%) 0.0000 0.0000 0.0054 0.7769 0.0000 0.0032 0.3382 0.0000 0.0051 0.5311 0.0000 0.0000 0.0000 96. (0.00019) RY*( 2)Cl 4 s( 0.21%)p99.99( 99.79%) 0.0000 0.0000 0.0007 0.0457 0.0000 0.0091 -0.8715 0.0000 -0.0029 0.4882 0.0000 0.0000 0.0000 97. (0.00016) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0108 0.9999 98. (0.00006) RY*( 4)Cl 4 s( 39.43%)p 1.54( 60.57%) 99. (0.00112) RY*( 1)Br 5 s( 47.70%)p 1.10( 52.30%) 0.0000 0.0000 0.0000 -0.0004 0.6511 0.2305 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0143 0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 100. (0.00030) RY*( 2)Br 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 0.0015 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 101. (0.00015) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0016 -1.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 102. (0.00013) RY*( 4)Br 5 s( 53.25%)p 0.88( 46.75%) 0.0000 0.0000 0.0000 0.0015 0.7226 0.1017 -0.0004 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0205 -0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 103. (0.00000) RY*( 5)Br 5 s(100.00%) 104. (0.00000) RY*( 6)Br 5 s( 98.98%)p 0.01( 1.02%) 105. (0.00112) RY*( 1)Br 6 s( 47.70%)p 1.10( 52.30%) 0.0000 0.0000 0.0000 -0.0004 0.6511 0.2305 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0143 -0.7230 0.0000 0.0000 0.0000 0.0000 0.0000 106. (0.00030) RY*( 2)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 0.0015 1.0000 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 107. (0.00015) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 -1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 108. (0.00013) RY*( 4)Br 6 s( 53.25%)p 0.88( 46.75%) 0.0000 0.0000 0.0000 0.0015 0.7226 0.1017 -0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0205 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 109. (0.00000) RY*( 5)Br 6 s(100.00%) 110. (0.00000) RY*( 6)Br 6 s( 98.98%)p 0.01( 1.02%) 111. (0.00116) RY*( 1)Cl 7 s( 60.53%)p 0.65( 39.47%) 0.0000 0.0000 0.0054 0.7780 0.0000 0.0032 0.3400 0.0000 -0.0051 -0.5282 0.0000 0.0000 -0.0001 112. (0.00019) RY*( 2)Cl 7 s( 0.23%)p99.99( 99.77%) 0.0000 0.0000 0.0007 0.0475 0.0000 0.0090 -0.8702 0.0000 0.0030 -0.4902 0.0000 0.0000 -0.0003 113. (0.00016) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0109 0.9999 114. (0.00006) RY*( 4)Cl 7 s( 39.23%)p 1.55( 60.77%) 115. (0.00116) RY*( 1)Cl 8 s( 60.54%)p 0.65( 39.46%) 0.0000 0.0000 0.0054 0.7780 0.0000 -0.0032 -0.3402 0.0000 0.0051 0.5281 0.0000 0.0000 0.0000 116. (0.00019) RY*( 2)Cl 8 s( 0.23%)p99.99( 99.77%) 0.0000 0.0000 0.0007 0.0474 0.0000 -0.0090 0.8701 0.0000 -0.0030 0.4905 0.0000 0.0000 0.0001 117. (0.00016) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0109 0.9999 118. (0.00006) RY*( 4)Cl 8 s( 39.23%)p 1.55( 60.77%) 119. (0.09156) BD*( 1)Al 1 -Cl 3 ( 81.16%) 0.9009*Al 1 s( 30.91%)p 2.23( 69.09%) 0.0000 0.0000 0.5557 -0.0188 0.0000 0.4346 0.0220 0.0000 0.7068 0.0442 0.0000 0.0001 0.0000 ( 18.84%) -0.4341*Cl 3 s( 23.19%)p 3.31( 76.81%) 0.0000 0.0000 0.4814 0.0109 0.0000 -0.4388 0.0105 0.0000 -0.7582 0.0241 0.0000 0.0000 0.0000 120. (0.16278) BD*( 1)Al 1 -Br 5 ( 84.88%) 0.9213*Al 1 s( 19.15%)p 4.22( 80.85%) 0.0000 -0.0007 0.4368 0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0010 -0.0001 -0.0002 -0.7063 -0.0331 ( 15.12%) -0.3888*Br 5 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 -0.0001 0.0002 0.3962 -0.0159 0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0001 0.5854 0.0020 0.0000 0.0000 0.0000 0.0001 -0.0001 121. (0.16277) BD*( 1)Al 1 -Br 6 ( 84.88%) 0.9213*Al 1 s( 19.15%)p 4.22( 80.85%) 0.0000 -0.0007 0.4369 0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0011 -0.0001 0.0002 0.7063 0.0331 ( 15.12%) -0.3888*Br 6 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 -0.0001 0.0002 0.3962 -0.0159 0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.0001 -0.5854 -0.0020 0.0000 0.0000 0.0000 0.0001 -0.0001 122. (0.09137) BD*( 1)Al 1 -Cl 8 ( 81.15%) 0.9009*Al 1 s( 30.96%)p 2.23( 69.04%) 0.0000 0.0000 0.5561 -0.0191 0.0000 0.4376 0.0221 0.0000 -0.7047 -0.0440 0.0000 -0.0001 0.0000 ( 18.85%) -0.4341*Cl 8 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4818 0.0109 0.0000 -0.4439 0.0106 0.0000 0.7550 -0.0241 0.0000 0.0001 0.0000 123. (0.09156) BD*( 1)Al 2 -Cl 4 ( 81.16%) 0.9009*Al 2 s( 30.91%)p 2.23( 69.09%) 0.0000 0.0000 0.5557 -0.0188 0.0000 -0.4348 -0.0220 0.0000 -0.7067 -0.0442 0.0000 -0.0001 0.0000 ( 18.84%) -0.4341*Cl 4 s( 23.19%)p 3.31( 76.81%) 0.0000 0.0000 0.4814 0.0109 0.0000 0.4390 -0.0105 0.0000 0.7581 -0.0241 0.0000 0.0001 0.0000 124. (0.16277) BD*( 1)Al 2 -Br 5 ( 84.88%) 0.9213*Al 2 s( 19.15%)p 4.22( 80.85%) 0.0000 0.0007 -0.4369 -0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0010 -0.0001 0.0002 0.7063 0.0331 ( 15.12%) -0.3888*Br 5 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 0.0001 -0.0002 -0.3962 0.0159 -0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0001 -0.5854 -0.0020 0.0000 0.0000 0.0000 -0.0001 0.0001 125. (0.16278) BD*( 1)Al 2 -Br 6 ( 84.88%) 0.9213*Al 2 s( 19.15%)p 4.22( 80.85%) 0.0000 0.0007 -0.4368 -0.0259 0.0002 -0.5554 -0.0076 0.0000 -0.0008 0.0000 -0.0002 -0.7063 -0.0331 ( 15.12%) -0.3888*Br 6 s( 15.73%)p 5.36( 84.27%)d 0.00( 0.00%) 0.0000 0.0001 -0.0002 -0.3962 0.0159 -0.0027 0.0000 0.0000 0.0000 0.7071 -0.0011 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0001 0.5854 0.0020 0.0000 0.0000 0.0000 -0.0001 0.0001 126. (0.09137) BD*( 1)Al 2 -Cl 7 ( 81.15%) 0.9009*Al 2 s( 30.96%)p 2.23( 69.04%) 0.0000 0.0000 0.5561 -0.0190 0.0000 -0.4374 -0.0221 0.0000 0.7048 0.0440 0.0000 0.0001 0.0000 ( 18.85%) -0.4341*Cl 7 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4818 0.0109 0.0000 0.4437 -0.0106 0.0000 -0.7551 0.0241 0.0000 -0.0001 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 61.1 90.0 58.7 2.4 90.0 239.7 1.3 2. BD ( 1)Al 1 -Br 5 135.8 180.0 142.7 180.1 6.9 50.2 359.9 6.1 3. BD ( 1)Al 1 -Br 6 44.2 180.0 37.3 180.1 6.9 129.8 0.0 6.1 4. BD ( 1)Al 1 -Cl 8 90.0 299.3 90.0 301.5 2.3 90.0 120.7 1.4 5. BD ( 1)Al 2 -Cl 4 90.0 241.1 90.0 238.7 2.4 90.0 59.7 1.3 6. BD ( 1)Al 2 -Br 5 135.8 0.0 142.7 0.1 6.9 50.2 179.9 6.1 7. BD ( 1)Al 2 -Br 6 44.2 0.0 37.3 0.1 6.9 129.8 179.9 6.1 8. BD ( 1)Al 2 -Cl 7 90.0 119.3 90.0 121.5 2.3 90.0 300.6 1.4 68. LP ( 2)Cl 3 -- -- 90.0 331.5 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 90.0 151.5 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 73. LP ( 1)Br 5 -- -- 180.0 0.0 -- -- -- -- 74. LP ( 2)Br 5 -- -- 90.0 89.9 -- -- -- -- 75. LP ( 1)Br 6 -- -- 0.0 0.0 -- -- -- -- 76. LP ( 2)Br 6 -- -- 90.0 89.9 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 208.8 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 90.0 28.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 120. BD*( 1)Al 1 -Br 5 135.8 180.0 142.7 180.1 6.9 50.2 359.9 6.1 121. BD*( 1)Al 1 -Br 6 44.2 180.0 37.3 180.1 6.9 129.8 0.0 6.1 124. BD*( 1)Al 2 -Br 5 135.8 0.0 142.7 0.1 6.9 50.2 179.9 6.1 125. BD*( 1)Al 2 -Br 6 44.2 0.0 37.3 0.1 6.9 129.8 179.9 6.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 0.91 0.88 0.025 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 5 1.83 0.67 0.032 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 1 -Br 6 1.83 0.67 0.032 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 1 -Cl 8 0.97 0.76 0.025 2. BD ( 1)Al 1 -Br 5 / 89. RY*( 3)Al 2 0.77 0.75 0.022 2. BD ( 1)Al 1 -Br 5 /119. BD*( 1)Al 1 -Cl 3 1.34 0.65 0.027 2. BD ( 1)Al 1 -Br 5 /120. BD*( 1)Al 1 -Br 5 0.54 0.57 0.016 2. BD ( 1)Al 1 -Br 5 /121. BD*( 1)Al 1 -Br 6 2.97 0.57 0.038 2. BD ( 1)Al 1 -Br 5 /122. BD*( 1)Al 1 -Cl 8 1.32 0.65 0.026 2. BD ( 1)Al 1 -Br 5 /123. BD*( 1)Al 2 -Cl 4 0.71 0.65 0.019 2. BD ( 1)Al 1 -Br 5 /125. BD*( 1)Al 2 -Br 6 2.07 0.57 0.032 2. BD ( 1)Al 1 -Br 5 /126. BD*( 1)Al 2 -Cl 7 0.74 0.65 0.020 3. BD ( 1)Al 1 -Br 6 / 89. RY*( 3)Al 2 0.77 0.75 0.022 3. BD ( 1)Al 1 -Br 6 /119. BD*( 1)Al 1 -Cl 3 1.34 0.65 0.027 3. BD ( 1)Al 1 -Br 6 /120. BD*( 1)Al 1 -Br 5 2.97 0.57 0.038 3. BD ( 1)Al 1 -Br 6 /121. BD*( 1)Al 1 -Br 6 0.54 0.57 0.016 3. BD ( 1)Al 1 -Br 6 /122. BD*( 1)Al 1 -Cl 8 1.32 0.65 0.026 3. BD ( 1)Al 1 -Br 6 /123. BD*( 1)Al 2 -Cl 4 0.71 0.65 0.019 3. BD ( 1)Al 1 -Br 6 /124. BD*( 1)Al 2 -Br 5 2.07 0.57 0.032 3. BD ( 1)Al 1 -Br 6 /126. BD*( 1)Al 2 -Cl 7 0.74 0.65 0.020 4. BD ( 1)Al 1 -Cl 8 / 83. RY*( 1)Al 1 0.91 0.88 0.025 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 3 0.98 0.76 0.025 4. BD ( 1)Al 1 -Cl 8 /120. BD*( 1)Al 1 -Br 5 1.82 0.67 0.032 4. BD ( 1)Al 1 -Cl 8 /121. BD*( 1)Al 1 -Br 6 1.82 0.67 0.032 5. BD ( 1)Al 2 -Cl 4 / 87. RY*( 1)Al 2 0.91 0.88 0.025 5. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 5 1.83 0.67 0.032 5. BD ( 1)Al 2 -Cl 4 /125. BD*( 1)Al 2 -Br 6 1.83 0.67 0.032 5. BD ( 1)Al 2 -Cl 4 /126. BD*( 1)Al 2 -Cl 7 0.97 0.76 0.025 6. BD ( 1)Al 2 -Br 5 / 85. RY*( 3)Al 1 0.77 0.75 0.022 6. BD ( 1)Al 2 -Br 5 /119. BD*( 1)Al 1 -Cl 3 0.71 0.65 0.019 6. BD ( 1)Al 2 -Br 5 /121. BD*( 1)Al 1 -Br 6 2.07 0.57 0.032 6. BD ( 1)Al 2 -Br 5 /122. BD*( 1)Al 1 -Cl 8 0.74 0.65 0.020 6. BD ( 1)Al 2 -Br 5 /123. BD*( 1)Al 2 -Cl 4 1.34 0.65 0.027 6. BD ( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Br 5 0.54 0.57 0.016 6. BD ( 1)Al 2 -Br 5 /125. BD*( 1)Al 2 -Br 6 2.97 0.57 0.038 6. BD ( 1)Al 2 -Br 5 /126. BD*( 1)Al 2 -Cl 7 1.32 0.65 0.026 7. BD ( 1)Al 2 -Br 6 / 85. RY*( 3)Al 1 0.77 0.75 0.022 7. BD ( 1)Al 2 -Br 6 /119. BD*( 1)Al 1 -Cl 3 0.71 0.65 0.019 7. BD ( 1)Al 2 -Br 6 /120. BD*( 1)Al 1 -Br 5 2.07 0.57 0.032 7. BD ( 1)Al 2 -Br 6 /122. BD*( 1)Al 1 -Cl 8 0.74 0.65 0.020 7. BD ( 1)Al 2 -Br 6 /123. BD*( 1)Al 2 -Cl 4 1.34 0.65 0.027 7. BD ( 1)Al 2 -Br 6 /124. BD*( 1)Al 2 -Br 5 2.97 0.57 0.038 7. BD ( 1)Al 2 -Br 6 /125. BD*( 1)Al 2 -Br 6 0.54 0.57 0.016 7. BD ( 1)Al 2 -Br 6 /126. BD*( 1)Al 2 -Cl 7 1.32 0.65 0.026 8. BD ( 1)Al 2 -Cl 7 / 87. RY*( 1)Al 2 0.91 0.88 0.025 8. BD ( 1)Al 2 -Cl 7 /123. BD*( 1)Al 2 -Cl 4 0.98 0.76 0.025 8. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Br 5 1.82 0.67 0.032 8. BD ( 1)Al 2 -Cl 7 /125. BD*( 1)Al 2 -Br 6 1.82 0.67 0.032 10. CR ( 2)Al 1 /120. BD*( 1)Al 1 -Br 5 0.50 4.80 0.046 10. CR ( 2)Al 1 /121. BD*( 1)Al 1 -Br 6 0.50 4.80 0.046 15. CR ( 2)Al 2 /124. BD*( 1)Al 2 -Br 5 0.50 4.80 0.046 15. CR ( 2)Al 2 /125. BD*( 1)Al 2 -Br 6 0.50 4.80 0.046 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 1.87 9.79 0.121 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.74 9.78 0.076 25. CR ( 2)Cl 4 / 87. RY*( 1)Al 2 1.87 9.79 0.121 25. CR ( 2)Cl 4 / 88. RY*( 2)Al 2 0.74 9.78 0.076 31. CR ( 3)Br 5 / 99. RY*( 1)Br 5 0.62 12.22 0.078 31. CR ( 3)Br 5 /102. RY*( 4)Br 5 0.66 11.99 0.080 45. CR ( 3)Br 6 /105. RY*( 1)Br 6 0.62 12.22 0.078 45. CR ( 3)Br 6 /108. RY*( 4)Br 6 0.66 11.99 0.080 58. CR ( 2)Cl 7 / 87. RY*( 1)Al 2 1.88 9.80 0.121 58. CR ( 2)Cl 7 / 88. RY*( 2)Al 2 0.73 9.78 0.076 63. CR ( 2)Cl 8 / 83. RY*( 1)Al 1 1.88 9.80 0.121 63. CR ( 2)Cl 8 / 84. RY*( 2)Al 1 0.73 9.78 0.076 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 3.42 1.10 0.055 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 1.30 1.08 0.034 67. LP ( 1)Cl 3 /122. BD*( 1)Al 1 -Cl 8 1.30 0.97 0.032 68. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 5 4.30 0.29 0.033 68. LP ( 2)Cl 3 /121. BD*( 1)Al 1 -Br 6 4.30 0.29 0.033 68. LP ( 2)Cl 3 /122. BD*( 1)Al 1 -Cl 8 8.65 0.38 0.051 69. LP ( 3)Cl 3 /120. BD*( 1)Al 1 -Br 5 8.72 0.29 0.046 69. LP ( 3)Cl 3 /121. BD*( 1)Al 1 -Br 6 8.72 0.29 0.046 70. LP ( 1)Cl 4 / 87. RY*( 1)Al 2 3.42 1.10 0.055 70. LP ( 1)Cl 4 / 88. RY*( 2)Al 2 1.30 1.08 0.034 70. LP ( 1)Cl 4 /126. BD*( 1)Al 2 -Cl 7 1.30 0.97 0.032 71. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 5 4.30 0.29 0.033 71. LP ( 2)Cl 4 /125. BD*( 1)Al 2 -Br 6 4.30 0.29 0.033 71. LP ( 2)Cl 4 /126. BD*( 1)Al 2 -Cl 7 8.65 0.38 0.051 72. LP ( 3)Cl 4 /124. BD*( 1)Al 2 -Br 5 8.72 0.29 0.046 72. LP ( 3)Cl 4 /125. BD*( 1)Al 2 -Br 6 8.72 0.29 0.046 73. LP ( 1)Br 5 / 84. RY*( 2)Al 1 0.64 1.08 0.024 73. LP ( 1)Br 5 / 85. RY*( 3)Al 1 1.43 1.07 0.035 73. LP ( 1)Br 5 / 88. RY*( 2)Al 2 0.64 1.08 0.024 73. LP ( 1)Br 5 / 89. RY*( 3)Al 2 1.43 1.07 0.035 74. LP ( 2)Br 5 /119. BD*( 1)Al 1 -Cl 3 3.41 0.40 0.033 74. LP ( 2)Br 5 /122. BD*( 1)Al 1 -Cl 8 3.39 0.40 0.033 74. LP ( 2)Br 5 /123. BD*( 1)Al 2 -Cl 4 3.41 0.40 0.033 74. LP ( 2)Br 5 /126. BD*( 1)Al 2 -Cl 7 3.40 0.40 0.033 75. LP ( 1)Br 6 / 84. RY*( 2)Al 1 0.64 1.08 0.024 75. LP ( 1)Br 6 / 85. RY*( 3)Al 1 1.43 1.07 0.035 75. LP ( 1)Br 6 / 88. RY*( 2)Al 2 0.64 1.08 0.024 75. LP ( 1)Br 6 / 89. RY*( 3)Al 2 1.43 1.07 0.035 76. LP ( 2)Br 6 /119. BD*( 1)Al 1 -Cl 3 3.41 0.40 0.033 76. LP ( 2)Br 6 /122. BD*( 1)Al 1 -Cl 8 3.39 0.40 0.033 76. LP ( 2)Br 6 /123. BD*( 1)Al 2 -Cl 4 3.41 0.40 0.033 76. LP ( 2)Br 6 /126. BD*( 1)Al 2 -Cl 7 3.40 0.40 0.033 77. LP ( 1)Cl 7 / 87. RY*( 1)Al 2 3.44 1.10 0.055 77. LP ( 1)Cl 7 / 88. RY*( 2)Al 2 1.30 1.08 0.034 77. LP ( 1)Cl 7 /123. BD*( 1)Al 2 -Cl 4 1.30 0.97 0.032 78. LP ( 2)Cl 7 /123. BD*( 1)Al 2 -Cl 4 8.66 0.38 0.051 78. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Br 5 4.31 0.30 0.033 78. LP ( 2)Cl 7 /125. BD*( 1)Al 2 -Br 6 4.31 0.30 0.033 79. LP ( 3)Cl 7 /124. BD*( 1)Al 2 -Br 5 8.75 0.29 0.046 79. LP ( 3)Cl 7 /125. BD*( 1)Al 2 -Br 6 8.75 0.29 0.046 80. LP ( 1)Cl 8 / 83. RY*( 1)Al 1 3.44 1.10 0.055 80. LP ( 1)Cl 8 / 84. RY*( 2)Al 1 1.30 1.08 0.034 80. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 3 1.30 0.97 0.032 81. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 3 8.66 0.38 0.051 81. LP ( 2)Cl 8 /120. BD*( 1)Al 1 -Br 5 4.31 0.30 0.033 81. LP ( 2)Cl 8 /121. BD*( 1)Al 1 -Br 6 4.31 0.30 0.033 82. LP ( 3)Cl 8 /120. BD*( 1)Al 1 -Br 5 8.75 0.29 0.046 82. LP ( 3)Cl 8 /121. BD*( 1)Al 1 -Br 6 8.75 0.29 0.046 120. BD*( 1)Al 1 -Br 5 /119. BD*( 1)Al 1 -Cl 3 1.26 0.08 0.026 120. BD*( 1)Al 1 -Br 5 /122. BD*( 1)Al 1 -Cl 8 1.29 0.08 0.026 121. BD*( 1)Al 1 -Br 6 /119. BD*( 1)Al 1 -Cl 3 1.26 0.08 0.026 121. BD*( 1)Al 1 -Br 6 /122. BD*( 1)Al 1 -Cl 8 1.29 0.08 0.026 124. BD*( 1)Al 2 -Br 5 /123. BD*( 1)Al 2 -Cl 4 1.26 0.08 0.026 124. BD*( 1)Al 2 -Br 5 /126. BD*( 1)Al 2 -Cl 7 1.29 0.08 0.026 125. BD*( 1)Al 2 -Br 6 /123. BD*( 1)Al 2 -Cl 4 1.26 0.08 0.026 125. BD*( 1)Al 2 -Br 6 /126. BD*( 1)Al 2 -Cl 7 1.29 0.08 0.026 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97313 -0.73252 120(g),121(g),122(g),83(g) 2. BD ( 1)Al 1 -Br 5 1.96044 -0.62692 121(g),125(v),119(g),122(g) 89(v),126(v),123(v),120(g) 3. BD ( 1)Al 1 -Br 6 1.96044 -0.62693 120(g),124(v),119(g),122(g) 89(v),126(v),123(v),121(g) 4. BD ( 1)Al 1 -Cl 8 1.97318 -0.73332 120(g),121(g),119(g),83(g) 5. BD ( 1)Al 2 -Cl 4 1.97313 -0.73252 124(g),125(g),126(g),87(g) 6. BD ( 1)Al 2 -Br 5 1.96044 -0.62693 125(g),121(v),123(g),126(g) 85(v),122(v),119(v),124(g) 7. BD ( 1)Al 2 -Br 6 1.96044 -0.62692 124(g),120(v),123(g),126(g) 85(v),122(v),119(v),125(g) 8. BD ( 1)Al 2 -Cl 7 1.97318 -0.73332 125(g),124(g),123(g),87(g) 9. CR ( 1)Al 1 2.00000 -55.60160 10. CR ( 2)Al 1 1.99971 -4.85858 120(g),121(g),124(v),125(v) 11. CR ( 3)Al 1 1.99995 -2.84570 12. CR ( 4)Al 1 1.99997 -2.84364 13. CR ( 5)Al 1 1.99993 -2.84602 14. CR ( 1)Al 2 2.00000 -55.60160 15. CR ( 2)Al 2 1.99971 -4.85858 124(g),125(g),120(v),121(v) 16. CR ( 3)Al 2 1.99995 -2.84570 17. CR ( 4)Al 2 1.99997 -2.84364 18. CR ( 5)Al 2 1.99993 -2.84602 19. CR ( 1)Cl 3 2.00000 -101.00383 20. CR ( 2)Cl 3 1.99989 -9.64622 83(v),84(v) 21. CR ( 3)Cl 3 1.99998 -7.23625 22. CR ( 4)Cl 3 1.99997 -7.23971 23. CR ( 5)Cl 3 1.99999 -7.23478 24. CR ( 1)Cl 4 2.00000 -101.00383 25. CR ( 2)Cl 4 1.99989 -9.64622 87(v),88(v) 26. CR ( 3)Cl 4 1.99998 -7.23625 27. CR ( 4)Cl 4 1.99997 -7.23971 28. CR ( 5)Cl 4 1.99999 -7.23478 29. CR ( 1)Br 5 2.00000 -477.85972 30. CR ( 2)Br 5 1.99997 -63.71760 31. CR ( 3)Br 5 1.99962 -11.25335 102(g),99(g) 32. CR ( 4)Br 5 2.00000 -54.92035 33. CR ( 5)Br 5 1.99992 -8.02553 34. CR ( 6)Br 5 2.00000 -54.91761 35. CR ( 7)Br 5 1.99999 -8.01870 36. CR ( 8)Br 5 1.99999 -54.91969 37. CR ( 9)Br 5 1.99997 -8.02489 38. CR ( 10)Br 5 1.99994 -2.68594 39. CR ( 11)Br 5 1.99974 -2.69145 40. CR ( 12)Br 5 1.99995 -2.68519 41. CR ( 13)Br 5 1.99992 -2.68596 42. CR ( 14)Br 5 1.99993 -2.68915 43. CR ( 1)Br 6 2.00000 -477.85972 44. CR ( 2)Br 6 1.99997 -63.71760 45. CR ( 3)Br 6 1.99962 -11.25335 108(g),105(g) 46. CR ( 4)Br 6 2.00000 -54.92035 47. CR ( 5)Br 6 1.99992 -8.02553 48. CR ( 6)Br 6 2.00000 -54.91761 49. CR ( 7)Br 6 1.99999 -8.01870 50. CR ( 8)Br 6 1.99999 -54.91969 51. CR ( 9)Br 6 1.99997 -8.02489 52. CR ( 10)Br 6 1.99994 -2.68594 53. CR ( 11)Br 6 1.99974 -2.69145 54. CR ( 12)Br 6 1.99995 -2.68519 55. CR ( 13)Br 6 1.99992 -2.68596 56. CR ( 14)Br 6 1.99993 -2.68915 57. CR ( 1)Cl 7 2.00000 -101.00273 58. CR ( 2)Cl 7 1.99989 -9.64757 87(v),88(v) 59. CR ( 3)Cl 7 1.99998 -7.23655 60. CR ( 4)Cl 7 1.99997 -7.23993 61. CR ( 5)Cl 7 1.99999 -7.23504 62. CR ( 1)Cl 8 2.00000 -101.00273 63. CR ( 2)Cl 8 1.99989 -9.64757 83(v),84(v) 64. CR ( 3)Cl 8 1.99998 -7.23655 65. CR ( 4)Cl 8 1.99997 -7.23993 66. CR ( 5)Cl 8 1.99999 -7.23504 67. LP ( 1)Cl 3 1.98156 -0.95030 83(v),122(v),84(v) 68. LP ( 2)Cl 3 1.93048 -0.35589 122(v),120(v),121(v) 69. LP ( 3)Cl 3 1.92165 -0.35483 121(v),120(v) 70. LP ( 1)Cl 4 1.98156 -0.95030 87(v),126(v),88(v) 71. LP ( 2)Cl 4 1.93048 -0.35589 126(v),124(v),125(v) 72. LP ( 3)Cl 4 1.92165 -0.35483 125(v),124(v) 73. LP ( 1)Br 5 1.98222 -0.95463 85(v),89(v),88(v),84(v) 74. LP ( 2)Br 5 1.95120 -0.37446 119(v),123(v),126(v),122(v) 75. LP ( 1)Br 6 1.98222 -0.95463 89(v),85(v),84(v),88(v) 76. LP ( 2)Br 6 1.95120 -0.37446 119(v),123(v),126(v),122(v) 77. LP ( 1)Cl 7 1.98153 -0.95032 87(v),123(v),88(v) 78. LP ( 2)Cl 7 1.93027 -0.35624 123(v),125(v),124(v) 79. LP ( 3)Cl 7 1.92146 -0.35507 124(v),125(v) 80. LP ( 1)Cl 8 1.98153 -0.95032 83(v),119(v),84(v) 81. LP ( 2)Cl 8 1.93027 -0.35624 119(v),121(v),120(v) 82. LP ( 3)Cl 8 1.92146 -0.35507 120(v),121(v) 83. RY*( 1)Al 1 0.01062 0.14816 84. RY*( 2)Al 1 0.00549 0.12975 85. RY*( 3)Al 1 0.00430 0.11944 86. RY*( 4)Al 1 0.00060 0.15113 87. RY*( 1)Al 2 0.01062 0.14816 88. RY*( 2)Al 2 0.00549 0.12975 89. RY*( 3)Al 2 0.00430 0.11944 90. RY*( 4)Al 2 0.00060 0.15113 91. RY*( 1)Cl 3 0.00116 0.66979 92. RY*( 2)Cl 3 0.00019 0.55689 93. RY*( 3)Cl 3 0.00016 0.51247 94. RY*( 4)Cl 3 0.00006 0.45454 95. RY*( 1)Cl 4 0.00116 0.66979 96. RY*( 2)Cl 4 0.00019 0.55690 97. RY*( 3)Cl 4 0.00016 0.51247 98. RY*( 4)Cl 4 0.00006 0.45453 99. RY*( 1)Br 5 0.00112 0.96758 100. RY*( 2)Br 5 0.00030 0.62077 101. RY*( 3)Br 5 0.00015 0.52551 102. RY*( 4)Br 5 0.00013 0.73373 103. RY*( 5)Br 5 0.00000 15.34149 104. RY*( 6)Br 5 0.00000 34.66546 105. RY*( 1)Br 6 0.00112 0.96758 106. RY*( 2)Br 6 0.00030 0.62077 107. RY*( 3)Br 6 0.00015 0.52551 108. RY*( 4)Br 6 0.00013 0.73373 109. RY*( 5)Br 6 0.00000 15.34150 110. RY*( 6)Br 6 0.00000 34.66545 111. RY*( 1)Cl 7 0.00116 0.66842 112. RY*( 2)Cl 7 0.00019 0.55696 113. RY*( 3)Cl 7 0.00016 0.51294 114. RY*( 4)Cl 7 0.00006 0.45377 115. RY*( 1)Cl 8 0.00116 0.66842 116. RY*( 2)Cl 8 0.00019 0.55697 117. RY*( 3)Cl 8 0.00016 0.51294 118. RY*( 4)Cl 8 0.00006 0.45376 119. BD*( 1)Al 1 -Cl 3 0.09156 0.02269 120. BD*( 1)Al 1 -Br 5 0.16278 -0.06093 125(v),121(g),124(g),122(g) 119(g) 121. BD*( 1)Al 1 -Br 6 0.16277 -0.06093 124(v),125(g),120(g),122(g) 119(g) 122. BD*( 1)Al 1 -Cl 8 0.09137 0.02283 123. BD*( 1)Al 2 -Cl 4 0.09156 0.02269 124. BD*( 1)Al 2 -Br 5 0.16277 -0.06093 121(v),120(g),125(g),126(g) 123(g) 125. BD*( 1)Al 2 -Br 6 0.16278 -0.06093 120(v),121(g),124(g),126(g) 123(g) 126. BD*( 1)Al 2 -Cl 7 0.09137 0.02283 ------------------------------- Total Lewis 162.93138 ( 99.3484%) Valence non-Lewis 1.01694 ( 0.6201%) Rydberg non-Lewis 0.05168 ( 0.0315%) ------------------------------- 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 --- -63.6192 -59.4242 -54.3011 -35.8721 -23.8836 -0.0045 Low frequencies --- -0.0037 0.0030 73.5522 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 174.0922580 46.3399994 112.5830313 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 -- -63.6192 -23.8836 73.5444 Red. masses -- 39.0702 34.9692 35.3402 Frc consts -- 0.0932 0.0118 0.1126 IR Inten -- 1.6332 0.0012 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 0.02 0.00 2 13 0.00 -0.01 0.00 0.00 0.00 0.00 0.08 -0.02 0.00 3 17 0.41 -0.24 0.00 0.00 0.00 0.50 -0.43 0.21 0.00 4 17 0.41 -0.24 0.00 0.00 0.00 0.50 0.43 -0.21 0.00 5 35 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 6 35 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.07 7 17 -0.41 -0.24 0.00 0.00 0.00 -0.50 0.47 0.19 0.00 8 17 -0.41 -0.24 0.00 0.00 0.00 -0.50 -0.47 -0.19 0.00 4 5 6 A A A Frequencies -- 77.7975 78.6486 78.9198 Red. masses -- 47.5778 41.9514 32.6016 Frc consts -- 0.1697 0.1529 0.1196 IR Inten -- 0.0014 18.0598 0.0004 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.39 0.00 2 13 0.00 0.00 0.07 0.00 0.00 0.23 0.00 -0.39 0.00 3 17 0.00 0.00 -0.37 0.00 0.00 -0.43 0.41 0.16 0.00 4 17 0.00 0.00 0.38 0.00 0.00 -0.43 -0.41 -0.16 0.00 5 35 -0.03 0.38 0.00 0.00 0.00 0.30 0.00 0.00 0.00 6 35 0.03 -0.38 0.00 0.00 0.00 0.30 0.00 0.00 -0.01 7 17 0.00 0.00 -0.45 0.00 0.00 -0.42 0.37 -0.17 0.00 8 17 0.00 0.00 0.46 0.00 0.00 -0.42 -0.37 0.17 0.00 7 8 9 A A A Frequencies -- 80.6110 91.2654 122.4008 Red. masses -- 35.3784 38.1807 41.1171 Frc consts -- 0.1354 0.1874 0.3629 IR Inten -- 0.0000 30.0868 11.5916 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.52 0.23 0.00 0.00 0.00 0.37 0.00 2 13 0.00 0.00 -0.52 0.23 0.00 0.00 0.00 0.37 0.00 3 17 0.00 0.00 -0.34 -0.33 0.31 0.00 0.31 0.20 0.00 4 17 0.00 0.00 0.33 -0.33 0.31 0.00 0.31 0.20 0.00 5 35 0.23 0.04 0.00 0.21 0.00 0.00 0.00 -0.31 0.00 6 35 -0.23 -0.04 0.00 0.21 0.00 0.00 0.00 -0.31 0.00 7 17 0.00 0.00 0.25 -0.33 -0.30 0.00 -0.30 0.21 0.00 8 17 0.00 0.00 -0.25 -0.33 -0.30 0.00 -0.30 0.21 0.00 10 11 12 A A A Frequencies -- 160.2365 202.6602 245.2616 Red. masses -- 50.9330 39.6495 39.2217 Frc consts -- 0.7705 0.9595 1.3901 IR Inten -- 0.0000 0.0000 100.8111 Atom AN X Y Z X Y Z X Y Z 1 13 0.40 0.00 0.00 0.00 0.00 0.60 -0.47 0.00 0.00 2 13 -0.40 0.00 0.00 0.00 0.00 -0.60 -0.47 0.00 0.00 3 17 -0.01 0.25 0.00 0.00 0.00 0.11 -0.15 -0.27 0.00 4 17 0.01 -0.25 0.00 0.00 0.00 -0.11 -0.15 -0.27 0.00 5 35 0.00 0.00 0.46 -0.34 0.00 0.00 0.30 0.00 0.00 6 35 0.00 0.00 -0.46 0.34 0.00 0.00 0.30 0.00 0.00 7 17 0.00 0.25 0.00 0.00 0.00 -0.11 -0.16 0.27 0.00 8 17 0.00 -0.25 0.00 0.00 0.00 0.11 -0.16 0.27 0.00 13 14 15 A A A Frequencies -- 262.1753 334.5514 501.2110 Red. masses -- 38.7480 31.5006 30.7772 Frc consts -- 1.5692 2.0773 4.5553 IR Inten -- 0.0000 141.1852 296.6948 Atom AN X Y Z X Y Z X Y Z 1 13 -0.43 0.00 0.00 0.00 0.00 0.67 0.52 0.00 0.00 2 13 0.43 0.00 0.00 0.00 0.00 0.67 0.52 0.00 0.00 3 17 -0.16 -0.31 0.00 0.00 0.00 -0.03 -0.16 -0.30 0.00 4 17 0.16 0.31 0.00 0.00 0.00 -0.03 -0.16 -0.30 0.00 5 35 0.00 0.00 0.28 0.00 0.00 -0.21 -0.03 0.00 0.00 6 35 0.00 0.00 -0.28 0.00 0.00 -0.21 -0.03 0.00 0.00 7 17 0.16 -0.31 0.00 0.00 0.00 -0.03 -0.16 0.30 0.00 8 17 -0.16 0.31 0.00 0.00 0.00 -0.03 -0.16 0.30 0.00 16 17 18 A A A Frequencies -- 529.5315 656.8335 665.0844 Red. masses -- 30.1244 29.2683 29.1854 Frc consts -- 4.9768 7.4398 7.6062 IR Inten -- 0.0000 0.0000 240.9794 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.60 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.60 0.00 3 17 -0.15 -0.27 0.00 -0.13 -0.23 0.00 -0.13 -0.23 0.00 4 17 0.15 0.27 0.00 0.13 0.23 0.00 -0.13 -0.23 0.00 5 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.15 -0.26 0.00 -0.13 0.23 0.00 0.13 -0.23 0.00 8 17 -0.15 0.26 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3467.864876034.541186160.14016 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00010 1.00000 Z 0.00000 1.00000 0.00010 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02498 0.01435 0.01406 Rotational constants (GHZ): 0.52042 0.29907 0.29297 2 imaginary frequencies ignored. Zero-point vibrational energy 24886.7 (Joules/Mol) 5.94807 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.81 111.93 113.16 113.55 115.98 (Kelvin) 131.31 176.11 230.54 291.58 352.88 377.21 481.34 721.13 761.88 945.04 956.91 Zero-point correction= 0.009479 (Hartree/Particle) Thermal correction to Energy= 0.020854 Thermal correction to Enthalpy= 0.021798 Thermal correction to Gibbs Free Energy= -0.032540 Sum of electronic and zero-point Energies= -7469.112543 Sum of electronic and thermal Energies= -7469.101168 Sum of electronic and thermal Enthalpies= -7469.100224 Sum of electronic and thermal Free Energies= -7469.154561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.086 32.757 114.363 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 11.308 26.796 37.675 Vibration 1 0.599 1.966 4.056 Vibration 2 0.599 1.964 3.946 Vibration 3 0.600 1.964 3.924 Vibration 4 0.600 1.963 3.918 Vibration 5 0.600 1.962 3.876 Vibration 6 0.602 1.955 3.633 Vibration 7 0.610 1.930 3.062 Vibration 8 0.622 1.891 2.547 Vibration 9 0.639 1.836 2.109 Vibration 10 0.660 1.771 1.764 Vibration 11 0.669 1.742 1.647 Vibration 12 0.716 1.607 1.238 Vibration 13 0.857 1.247 0.655 Vibration 14 0.884 1.185 0.588 Q Log10(Q) Ln(Q) Total Bot 0.927617D+15 14.967369 34.463640 Total V=0 0.212484D+20 19.327326 44.502813 Vib (Bot) 0.880453D+00 -0.055294 -0.127319 Vib (Bot) 1 0.280295D+01 0.447615 1.030672 Vib (Bot) 2 0.264806D+01 0.422929 0.973829 Vib (Bot) 3 0.261907D+01 0.418148 0.962820 Vib (Bot) 4 0.260996D+01 0.416635 0.959336 Vib (Bot) 5 0.255454D+01 0.407313 0.937872 Vib (Bot) 6 0.225233D+01 0.352631 0.811964 Vib (Bot) 7 0.166864D+01 0.222363 0.512009 Vib (Bot) 8 0.126158D+01 0.100914 0.232364 Vib (Bot) 9 0.982884D+00 -0.007498 -0.017264 Vib (Bot) 10 0.797542D+00 -0.098246 -0.226221 Vib (Bot) 11 0.740051D+00 -0.130738 -0.301036 Vib (Bot) 12 0.556927D+00 -0.254201 -0.585321 Vib (Bot) 13 0.327559D+00 -0.484710 -1.116086 Vib (Bot) 14 0.302152D+00 -0.519775 -1.196826 Vib (V=0) 0.201680D+05 4.304664 9.911854 Vib (V=0) 1 0.334720D+01 0.524681 1.208123 Vib (V=0) 2 0.319486D+01 0.504451 1.161542 Vib (V=0) 3 0.316637D+01 0.500562 1.152587 Vib (V=0) 4 0.315743D+01 0.499333 1.149757 Vib (V=0) 5 0.310301D+01 0.491783 1.132373 Vib (V=0) 6 0.280716D+01 0.448267 1.032172 Vib (V=0) 7 0.224194D+01 0.350624 0.807342 Vib (V=0) 8 0.185705D+01 0.268823 0.618988 Vib (V=0) 9 0.160275D+01 0.204866 0.471722 Vib (V=0) 10 0.144131D+01 0.158759 0.365556 Vib (V=0) 11 0.139313D+01 0.143991 0.331551 Vib (V=0) 12 0.124844D+01 0.096369 0.221898 Vib (V=0) 13 0.109774D+01 0.040500 0.093255 Vib (V=0) 14 0.108421D+01 0.035111 0.080847 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406439D+07 6.608995 15.217773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.016283836 0.000289354 0.000000452 2 13 -0.016283890 -0.000295493 -0.000000295 3 17 -0.012922407 0.024491289 -0.000002284 4 17 0.012930160 -0.024488950 0.000002289 5 35 0.000000200 0.000000275 0.005747589 6 35 -0.000000848 -0.000000569 -0.005747581 7 17 0.013107665 0.024679432 -0.000001882 8 17 -0.013114716 -0.024675339 0.000001711 ------------------------------------------------------------------- Cartesian Forces: Max 0.024679432 RMS 0.012403010 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 --- -0.00625 -0.00075 0.00722 0.00757 0.00884 Eigenvalues --- 0.01022 0.01216 0.01441 0.02681 0.04397 Eigenvalues --- 0.07991 0.10718 0.13687 0.15824 0.29832 Eigenvalues --- 0.32868 0.48458 0.49497 Eigenvalue 1 is -6.25D-03 should be greater than 0.000000 Eigenvector: X7 X8 X3 X4 Y5 1 0.40695 0.40685 -0.40622 -0.40613 0.28228 Y6 Y8 Y7 Y4 Y3 1 0.28228 -0.21331 -0.21319 -0.20954 -0.20943 Eigenvalue 2 is -7.55D-04 should be greater than 0.000000 Eigenvector: Z7 Z8 Z3 Z4 Z6 1 0.50272 0.50262 -0.49735 -0.49726 -0.00240 Z5 Z2 Z1 Y7 Y4 1 -0.00240 -0.00220 -0.00219 0.00005 -0.00005 Quadratic step=3.642D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.554D-02. Angle between NR and scaled steps= 8.19 degrees. Angle between quadratic step and forces= 35.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000001 0.000000 0.000006 0.000000 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27712 0.01628 0.00000 -0.04626 -0.04626 -3.32338 Y1 0.00003 0.00029 0.00000 0.00279 0.00274 0.00278 Z1 -0.00007 0.00000 0.00000 0.00004 0.00005 -0.00002 X2 3.27711 -0.01628 0.00000 0.04627 0.04627 3.32338 Y2 0.00013 -0.00030 0.00000 -0.00281 -0.00276 -0.00263 Z2 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00003 X3 -5.19145 -0.01292 0.00000 -0.06597 -0.06602 -5.25746 Y3 3.46296 0.02449 0.00000 0.13156 0.13149 3.59445 Z3 -0.00023 0.00000 0.00000 -0.00005 -0.00005 -0.00028 X4 5.19236 0.01293 0.00000 0.06603 0.06608 5.25844 Y4 -3.46227 -0.02449 0.00000 -0.13157 -0.13150 -3.59377 Z4 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 X5 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 Y5 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 Z5 3.37394 0.00575 0.00000 0.02148 0.02148 3.39542 X6 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 Y6 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 Z6 -3.37395 -0.00575 0.00000 -0.02148 -0.02148 -3.39542 X7 5.20988 0.01311 0.00000 0.06217 0.06212 5.27200 Y7 3.45068 0.02468 0.00000 0.12996 0.13003 3.58071 Z7 -0.00032 0.00000 0.00000 0.00003 0.00002 -0.00029 X8 -5.21079 -0.01311 0.00000 -0.06223 -0.06219 -5.27298 Y8 -3.45001 -0.02468 0.00000 -0.12996 -0.13002 -3.58003 Z8 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 Item Value Threshold Converged? Maximum Force 0.024679 0.000450 NO RMS Force 0.012403 0.000300 NO Maximum Displacement 0.131497 0.001800 NO RMS Displacement 0.061259 0.001200 NO Predicted change in Energy=-8.168510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G|Al2Br2Cl4|FR216|10-Ma y-2018|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||Title C ard Required||0,1|Al,-1.734178,0.000018,-0.000037|Al,1.734173,0.000071 ,0.000034|Cl,-2.747195,1.83252,-0.000122|Cl,2.747679,-1.832156,0.00018 9|Br,-0.000024,-0.000044,1.785412|Br,0.000024,-0.000338,-1.785415|Cl,2 .756951,1.826021,-0.000169|Cl,-2.757431,-1.825666,0.000111||Version=EM 64W-G09RevD.01|State=1-A|HF=-7469.1220214|RMSD=5.707e-009|RMSF=1.240e- 002|ZeroPoint=0.0094788|Thermal=0.0208535|Dipole=-0.0000196,-0.000148, -0.0000106|DipoleDeriv=2.2147191,-0.0000729,0.0000074,-0.0001684,1.661 3438,-0.0000159,0.0000109,-0.0000141,1.3634405,2.2147187,-0.0000601,0. 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49,0.00000476,-0.03940178,0.02571590,-0.00000230,-0.03940354,-0.001942 39,-0.00011108,0.00001572,0.00194129,0.00011207,0.00001684,-0.00000317 ,-0.00000294,0.10005839,-0.02789384,-0.00000102,0.01468256,-0.02789020 ,-0.00000820,-0.01468022,-0.00430637,0.00272416,0.00576513,-0.00430866 ,0.00272266,-0.00576669,0.00540665,0.00000759,0.00000033,0.06756606,0. 00000861,-0.00535119,-0.00002614,-0.00000230,-0.00535108,0.00001209,0. 00398482,-0.00084313,-0.00323259,0.00398418,-0.00084123,0.00323186,0.0 0000752,0.00129770,-0.00000097,-0.00009764,0.01270287,0.02571529,-0.00 000995,-0.03940295,-0.02571296,-0.00000316,-0.03940227,0.00194129,0.00 011154,0.00001647,-0.00194205,-0.00011175,0.00001609,0.00000032,-0.000 00275,-0.02135390,-0.00000211,0.00001676,0.10005829,0.00234538,0.00017 553,-0.00000010,-0.04495017,-0.08138307,0.00000925,-0.00045729,0.00033 032,0.,0.00112299,0.00368447,-0.00000030,-0.00428537,-0.00394239,0.001 90000,-0.00428605,-0.00394307,-0.00189975,0.05103972,0.00167536,-0.001 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0000637,0.00001174,-0.00093615,-0.00000007,-0.00000025,-0.00441117,0.0 0000032,0.00000045,0.00243539,0.00000001,0.,0.00060897,-0.00573509,-0. 00319848,0.00003445,0.00573548,0.00319856,0.00003420,0.00000004,0.0000 0007,0.00068148,-0.00000707,-0.00001209,0.00155283||-0.01628384,-0.000 28935,-0.00000045,0.01628389,0.00029549,0.00000029,0.01292241,-0.02449 129,0.00000228,-0.01293016,0.02448895,-0.00000229,-0.00000020,-0.00000 028,-0.00574759,0.00000085,0.00000057,0.00574758,-0.01310766,-0.024679 43,0.00000188,0.01311472,0.02467534,-0.00000171|||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:38:18 2018.