Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8044. 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_TRANS_LA3_freq2.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 -1.50416 0.60957 0.00003 Al 1.50416 -0.60957 -0.00003 Cl -0.00005 -0.00021 1.62719 Cl 0.00005 0.0002 -1.62719 Cl -1.74745 2.68899 0.00029 Br -3.29197 -0.79675 -0.0002 Cl 1.74745 -2.68899 -0.00029 Br 3.29197 0.79675 0.0002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245959 0.000000 3 Cl 2.298218 2.298214 0.000000 4 Cl 2.298215 2.298217 3.254372 0.000000 5 Cl 2.093604 4.631785 3.596107 3.596107 0.000000 6 Br 2.274645 4.799777 3.757605 3.757607 3.812601 7 Cl 4.631785 2.093605 3.596105 3.596105 6.413811 8 Br 4.799778 2.274646 3.757609 3.757607 5.382965 6 7 8 6 Br 0.000000 7 Cl 5.382964 0.000000 8 Br 6.774031 3.812602 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237594 0.2264020 0.1891331 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 1659.3111924974 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= 1.35D-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=33142818. 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) = -7469.11921723 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0035 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 0.11448853D+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=33116585. 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= 1.06D+02 3.77D+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= 9.47D+00 8.65D-01. 24 vectors produced by pass 2 Test12= 1.34D-14 3.70D-09 XBig12= 4.09D-02 5.12D-02. 24 vectors produced by pass 3 Test12= 1.34D-14 3.70D-09 XBig12= 8.32D-05 2.27D-03. 24 vectors produced by pass 4 Test12= 1.34D-14 3.70D-09 XBig12= 2.65D-07 1.28D-04. 16 vectors produced by pass 5 Test12= 1.34D-14 3.70D-09 XBig12= 2.31D-10 3.06D-06. 5 vectors produced by pass 6 Test12= 1.34D-14 3.70D-09 XBig12= 2.47D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 141 with 27 vectors. Isotropic polarizability for W= 0.000000 103.70 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 -- -482.80457-482.80452-101.60706-101.60703-101.54836 Alpha occ. eigenvalues -- -101.54835 -61.78444 -61.78365 -56.32744 -56.32742 Alpha occ. eigenvalues -- -56.32515 -56.32508 -56.32507 -56.32506 -56.20332 Alpha occ. eigenvalues -- -56.20330 -9.54424 -9.54418 -9.48441 -9.48439 Alpha occ. eigenvalues -- -8.56018 -8.55974 -7.30243 -7.30241 -7.30112 Alpha occ. eigenvalues -- -7.30111 -7.29638 -7.29634 -7.24494 -7.24494 Alpha occ. eigenvalues -- -7.23806 -7.23805 -7.23784 -7.23784 -6.52457 Alpha occ. eigenvalues -- -6.52457 -6.51475 -6.51475 -6.51453 -6.51453 Alpha occ. eigenvalues -- -4.29908 -4.29906 -2.85210 -2.85206 -2.85127 Alpha occ. eigenvalues -- -2.85126 -2.85089 -2.85088 -2.64106 -2.64105 Alpha occ. eigenvalues -- -2.63811 -2.63811 -2.63797 -2.63796 -2.63011 Alpha occ. eigenvalues -- -2.63011 -2.63010 -2.63010 -0.94033 -0.91098 Alpha occ. eigenvalues -- -0.86007 -0.85752 -0.79940 -0.79816 -0.53623 Alpha occ. eigenvalues -- -0.52116 -0.48143 -0.45052 -0.44333 -0.42124 Alpha occ. eigenvalues -- -0.42118 -0.41259 -0.40380 -0.38203 -0.36749 Alpha occ. eigenvalues -- -0.36091 -0.35808 -0.35786 -0.33483 -0.33049 Alpha occ. eigenvalues -- -0.33039 -0.32940 Alpha virt. eigenvalues -- -0.09222 -0.07137 -0.05063 -0.00037 0.00526 Alpha virt. eigenvalues -- 0.01297 0.01964 0.03908 0.07509 0.11621 Alpha virt. eigenvalues -- 0.11999 0.13589 0.14685 0.15765 0.17869 Alpha virt. eigenvalues -- 0.20173 0.35521 0.38111 0.39453 0.42271 Alpha virt. eigenvalues -- 0.42946 0.43054 0.45787 0.46409 0.52291 Alpha virt. eigenvalues -- 0.52333 0.52927 0.53931 0.55103 0.56712 Alpha virt. eigenvalues -- 0.58055 0.58504 0.59713 0.61687 0.64132 Alpha virt. eigenvalues -- 0.67252 0.69832 0.74599 0.82682 0.83209 Alpha virt. eigenvalues -- 6.88882 6.94184 43.07042 43.76376 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.80457-482.80452-101.60706-101.60703-101.54836 1 1 Al 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 2 2S 0.00003 -0.00007 0.00005 0.00000 0.00000 3 2PX 0.00001 -0.00002 0.00002 0.00000 0.00000 4 2PY 0.00002 -0.00001 -0.00001 0.00000 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 3S 0.00002 -0.00022 -0.00029 0.00000 -0.00005 7 3PX 0.00017 -0.00016 -0.00044 0.00000 0.00006 8 3PY 0.00007 -0.00013 0.00014 0.00000 -0.00020 9 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 10 4S -0.00145 0.00286 -0.00169 0.00000 -0.00129 11 4PX 0.00087 0.00000 -0.00071 0.00000 -0.00037 12 4PY 0.00146 -0.00095 0.00025 0.00000 -0.00127 13 4PZ 0.00000 0.00000 0.00000 0.00057 0.00000 14 2 Al 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 15 2S 0.00003 0.00007 0.00005 0.00000 0.00000 16 2PX -0.00001 -0.00002 -0.00002 0.00000 0.00000 17 2PY -0.00002 -0.00001 0.00001 0.00000 0.00002 18 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 19 3S 0.00002 0.00022 -0.00029 0.00000 -0.00005 20 3PX -0.00017 -0.00016 0.00044 0.00000 -0.00006 21 3PY -0.00007 -0.00013 -0.00014 0.00000 0.00019 22 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 23 4S -0.00145 -0.00286 -0.00169 0.00000 -0.00122 24 4PX -0.00087 0.00000 0.00071 0.00000 0.00036 25 4PY -0.00146 -0.00095 -0.00025 0.00000 0.00126 26 4PZ 0.00000 0.00000 0.00000 0.00057 0.00000 27 3 Cl 1S -0.00001 0.00000 0.70493 -0.70429 -0.00010 28 2S -0.00002 0.00000 0.00896 -0.00899 -0.00002 29 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 30 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 31 2PZ 0.00001 0.00000 -0.00007 0.00007 0.00001 32 3S -0.00024 0.00000 -0.00398 0.00353 -0.00018 33 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 34 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 35 3PZ -0.00004 0.00000 0.00020 -0.00016 -0.00004 36 4S 0.00074 0.00000 0.00417 -0.00271 0.00064 37 4PX 0.00000 0.00081 0.00000 0.00000 -0.00001 38 4PY 0.00000 0.00012 0.00000 0.00000 0.00001 39 4PZ -0.00006 0.00000 -0.00097 0.00042 -0.00005 40 4 Cl 1S -0.00001 0.00000 0.70428 0.70494 -0.00010 41 2S -0.00002 0.00000 0.00896 0.00900 -0.00002 42 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 43 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 44 2PZ -0.00001 0.00000 0.00007 0.00007 -0.00001 45 3S -0.00024 0.00000 -0.00397 -0.00353 -0.00018 46 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 47 3PY 0.00000 -0.00004 0.00000 0.00000 0.00000 48 3PZ 0.00004 0.00000 -0.00020 -0.00016 0.00004 49 4S 0.00074 0.00000 0.00417 0.00271 0.00064 50 4PX 0.00000 0.00081 0.00000 0.00000 -0.00001 51 4PY 0.00000 0.00012 0.00000 0.00000 0.00001 52 4PZ 0.00006 0.00000 0.00097 0.00042 0.00005 53 5 Cl 1S 0.00000 0.00000 0.00009 0.00000 0.71484 54 2S 0.00000 0.00001 -0.00001 0.00000 0.00911 55 2PX -0.00001 0.00001 0.00001 0.00000 0.00002 56 2PY 0.00000 0.00001 0.00001 0.00000 -0.00007 57 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 3S 0.00010 0.00012 -0.00017 0.00000 -0.00376 59 3PX 0.00005 -0.00006 -0.00005 0.00000 -0.00005 60 3PY 0.00002 -0.00004 -0.00002 0.00000 0.00019 61 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 62 4S -0.00037 -0.00033 0.00052 0.00000 0.00348 63 4PX -0.00025 0.00017 0.00027 0.00000 0.00021 64 4PY -0.00010 0.00024 -0.00015 0.00000 -0.00072 65 4PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 66 6 Br 1S 0.70264 -0.70247 0.00001 0.00000 -0.00001 67 2S 0.01853 -0.01844 0.00008 0.00000 -0.00005 68 3S -0.01698 0.01672 -0.00025 0.00000 0.00016 69 4S -0.01357 0.01317 -0.00030 0.00000 0.00021 70 5S -0.01114 0.01074 -0.00047 0.00000 0.00026 71 6S 0.00571 -0.00532 0.00054 0.00000 -0.00034 72 7PX -0.00001 0.00001 0.00000 0.00000 0.00000 73 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 74 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 8PX 0.00004 -0.00004 0.00001 0.00000 0.00000 76 8PY 0.00003 -0.00002 -0.00001 0.00000 0.00001 77 8PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 78 9PX -0.00025 0.00025 -0.00006 0.00000 0.00002 79 9PY -0.00014 0.00012 0.00005 0.00000 -0.00004 80 9PZ 0.00000 0.00000 0.00000 0.00004 0.00000 81 10PX 0.00082 -0.00084 0.00030 0.00000 -0.00007 82 10PY 0.00048 -0.00042 -0.00008 0.00000 0.00016 83 10PZ 0.00000 0.00000 0.00000 -0.00016 0.00000 84 11XX 0.01306 -0.01273 0.00029 0.00000 -0.00019 85 11YY 0.01306 -0.01272 0.00028 0.00000 -0.00019 86 11ZZ 0.01306 -0.01272 0.00028 0.00000 -0.00019 87 11XY 0.00001 -0.00001 0.00000 0.00000 0.00000 88 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 7 Cl 1S 0.00000 0.00000 0.00009 0.00000 0.69423 91 2S 0.00000 -0.00001 -0.00001 0.00000 0.00885 92 2PX 0.00001 0.00001 -0.00001 0.00000 -0.00002 93 2PY 0.00000 0.00001 -0.00001 0.00000 0.00007 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00010 -0.00012 -0.00017 0.00000 -0.00366 96 3PX -0.00005 -0.00006 0.00005 0.00000 0.00005 97 3PY -0.00002 -0.00004 0.00002 0.00000 -0.00018 98 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 99 4S -0.00037 0.00033 0.00052 0.00000 0.00339 100 4PX 0.00025 0.00017 -0.00027 0.00000 -0.00020 101 4PY 0.00010 0.00024 0.00015 0.00000 0.00070 102 4PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 103 8 Br 1S 0.70249 0.70262 0.00001 0.00000 -0.00001 104 2S 0.01852 0.01844 0.00008 0.00000 -0.00005 105 3S 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10PX 0.69271 119 10PY 0.77719 120 10PZ 0.90008 121 11XX 1.06481 122 11YY 1.06640 123 11ZZ 1.06654 124 11XY 1.99946 125 11XZ 1.99993 126 11YZ 1.99994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.569621 -0.107177 0.102711 0.102711 0.332168 0.372732 2 Al -0.107177 11.569621 0.102711 0.102711 -0.006647 -0.005394 3 Cl 0.102711 0.102711 17.218516 -0.066950 -0.032622 -0.028269 4 Cl 0.102711 0.102711 -0.066950 17.218516 -0.032622 -0.028269 5 Cl 0.332168 -0.006647 -0.032622 -0.032622 16.994290 -0.027660 6 Br 0.372732 -0.005394 -0.028269 -0.028269 -0.027660 34.893971 7 Cl -0.006647 0.332168 -0.032622 -0.032622 -0.000008 0.000032 8 Br -0.005394 0.372732 -0.028269 -0.028269 0.000032 -0.000004 7 8 1 Al -0.006647 -0.005394 2 Al 0.332168 0.372732 3 Cl -0.032622 -0.028269 4 Cl -0.032622 -0.028269 5 Cl -0.000008 0.000032 6 Br 0.000032 -0.000004 7 Cl 16.994291 -0.027660 8 Br -0.027660 34.893971 Mulliken charges: 1 1 Al 0.639276 2 Al 0.639276 3 Cl -0.235206 4 Cl -0.235206 5 Cl -0.226930 6 Br -0.177140 7 Cl -0.226931 8 Br -0.177140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.639276 2 Al 0.639276 3 Cl -0.235206 4 Cl -0.235206 5 Cl -0.226930 6 Br -0.177140 7 Cl -0.226931 8 Br -0.177140 APT charges: 1 1 Al 1.732559 2 Al 1.732559 3 Cl -0.735543 4 Cl -0.735543 5 Cl -0.541775 6 Br -0.455241 7 Cl -0.541776 8 Br -0.455241 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.732559 2 Al 1.732559 3 Cl -0.735543 4 Cl -0.735543 5 Cl -0.541775 6 Br -0.455241 7 Cl -0.541776 8 Br -0.455241 Electronic spatial extent (au): = 4954.8858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.1620 YY= -127.2502 ZZ= -115.0973 XY= 2.1005 XZ= 0.0000 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9922 YY= -5.0804 ZZ= 7.0726 XY= 2.1005 XZ= 0.0000 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0001 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3472.5226 YYYY= -1545.9178 ZZZZ= -559.5949 XXXY= 162.0083 XXXZ= -0.0256 YYYX= 208.4104 YYYZ= -0.0609 ZZZX= -0.0255 ZZZY= -0.0528 XXYY= -839.6129 XXZZ= -642.9386 YYZZ= -336.6261 XXYZ= -0.0223 YYXZ= 0.0011 ZZXY= 40.3198 N-N= 1.659311192497D+03 E-N=-2.112684101993D+04 KE= 7.442846227471D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.804575 582.855936 2 O -482.804524 582.838310 3 O -101.607056 137.057840 4 O -101.607033 137.061173 5 O -101.548360 137.059885 6 O -101.548353 137.060852 7 O -61.784442 121.452474 8 O -61.783650 121.508087 9 O -56.327436 117.119454 10 O -56.327425 117.119896 11 O -56.325152 117.120355 12 O -56.325078 117.125461 13 O -56.325074 117.123450 14 O -56.325064 117.126029 15 O -56.203321 79.222057 16 O -56.203303 79.224361 17 O -9.544243 21.696858 18 O -9.544182 21.705047 19 O -9.484414 21.702507 20 O -9.484393 21.705071 21 O -8.560179 27.951941 22 O -8.559743 27.966577 23 O -7.302428 20.528115 24 O -7.302405 20.531912 25 O -7.301124 20.536719 26 O -7.301115 20.539522 27 O -7.296378 20.542373 28 O -7.296343 20.548254 29 O -7.244939 20.535791 30 O -7.244936 20.536252 31 O -7.238057 20.546228 32 O -7.238054 20.546604 33 O -7.237845 20.543674 34 O -7.237836 20.545165 35 O -6.524575 26.117703 36 O -6.524573 26.117980 37 O -6.514750 26.130612 38 O -6.514748 26.130922 39 O -6.514534 26.128072 40 O -6.514527 26.129690 41 O -4.299079 10.833522 42 O -4.299063 10.836874 43 O -2.852102 9.804975 44 O -2.852064 9.804669 45 O -2.851272 9.814203 46 O -2.851265 9.815577 47 O -2.850893 9.802492 48 O -2.850880 9.804051 49 O -2.641061 21.556595 50 O -2.641055 21.556835 51 O -2.638113 21.569871 52 O -2.638106 21.570317 53 O -2.637971 21.567661 54 O -2.637956 21.568560 55 O -2.630106 21.572461 56 O -2.630105 21.572519 57 O -2.630103 21.572372 58 O -2.630100 21.572493 59 O -0.940331 2.829817 60 O -0.910982 3.145121 61 O -0.860066 3.024700 62 O -0.857524 3.075439 63 O -0.799405 3.733791 64 O -0.798158 3.767823 65 O -0.536234 2.074578 66 O -0.521161 2.203141 67 O -0.481429 2.084579 68 O -0.450525 2.081652 69 O -0.443332 2.245615 70 O -0.421243 2.349942 71 O -0.421175 2.493795 72 O -0.412593 2.307713 73 O -0.403797 2.385411 74 O -0.382034 2.526025 75 O -0.367494 2.190967 76 O -0.360907 2.276716 77 O -0.358081 2.347848 78 O -0.357862 2.348935 79 O -0.334827 2.364550 80 O -0.330487 2.430906 81 O -0.330395 2.445121 82 O -0.329404 2.453674 83 V -0.092220 2.638556 84 V -0.071374 2.849565 85 V -0.050633 1.634768 86 V -0.000370 1.406233 87 V 0.005257 1.838053 88 V 0.012971 1.878263 89 V 0.019637 1.640615 90 V 0.039082 1.561160 91 V 0.075086 1.064448 92 V 0.116207 1.343350 93 V 0.119991 0.963673 94 V 0.135887 1.212725 95 V 0.146852 1.624392 96 V 0.157649 1.484637 97 V 0.178693 1.582847 98 V 0.201727 1.088871 99 V 0.355209 2.857372 100 V 0.381110 2.675836 101 V 0.394533 2.681712 102 V 0.422712 2.668159 103 V 0.429459 2.701459 104 V 0.430535 3.162480 105 V 0.457873 3.124491 106 V 0.464095 3.089086 107 V 0.522910 2.867387 108 V 0.523331 3.067178 109 V 0.529271 3.220571 110 V 0.539315 3.147914 111 V 0.551035 3.152469 112 V 0.567118 3.218948 113 V 0.580547 3.298676 114 V 0.585041 3.095048 115 V 0.597129 3.362778 116 V 0.616872 3.090911 117 V 0.641319 3.165371 118 V 0.672520 3.265761 119 V 0.698318 3.250943 120 V 0.745994 3.813398 121 V 0.826823 3.743988 122 V 0.832093 3.821186 123 V 6.888824 26.899300 124 V 6.941844 27.108453 125 V 43.070417 215.973828 126 V 43.763763 218.811601 Total kinetic energy from orbitals= 7.442846227471D+03 Exact polarizability: 124.859 7.124 114.054 0.002 0.005 72.176 Approx polarizability: 152.629 22.178 159.717 0.004 0.009 96.702 ******************************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 -55.60858 2 Al 1 S Cor( 2S) 1.99956 -4.85770 3 Al 1 S Val( 3S) 0.69137 -0.28438 4 Al 1 S Ryd( 4S) 0.00089 0.13131 5 Al 1 px Cor( 2p) 1.99994 -2.84899 6 Al 1 px Val( 3p) 0.36619 -0.10357 7 Al 1 px Ryd( 4p) 0.00614 0.14136 8 Al 1 py Cor( 2p) 1.99995 -2.84740 9 Al 1 py Val( 3p) 0.37249 -0.08436 10 Al 1 py Ryd( 4p) 0.00896 0.15186 11 Al 1 pz Cor( 2p) 1.99992 -2.84930 12 Al 1 pz Val( 3p) 0.32563 -0.10258 13 Al 1 pz Ryd( 4p) 0.00445 0.12618 14 Al 2 S Cor( 1S) 2.00000 -55.60858 15 Al 2 S Cor( 2S) 1.99956 -4.85770 16 Al 2 S Val( 3S) 0.69137 -0.28438 17 Al 2 S Ryd( 4S) 0.00089 0.13131 18 Al 2 px Cor( 2p) 1.99994 -2.84899 19 Al 2 px Val( 3p) 0.36619 -0.10357 20 Al 2 px Ryd( 4p) 0.00614 0.14136 21 Al 2 py Cor( 2p) 1.99995 -2.84740 22 Al 2 py Val( 3p) 0.37249 -0.08436 23 Al 2 py Ryd( 4p) 0.00896 0.15186 24 Al 2 pz Cor( 2p) 1.99992 -2.84930 25 Al 2 pz Val( 3p) 0.32563 -0.10258 26 Al 2 pz Ryd( 4p) 0.00445 0.12618 27 Cl 3 S Cor( 1S) 2.00000 -100.75393 28 Cl 3 S Cor( 2S) 1.99988 -10.04144 29 Cl 3 S Val( 3S) 1.87861 -1.17051 30 Cl 3 S Ryd( 4S) 0.00299 0.62679 31 Cl 3 px Cor( 2p) 1.99995 -7.29670 32 Cl 3 px Val( 3p) 1.77204 -0.42743 33 Cl 3 px Ryd( 4p) 0.00050 0.67163 34 Cl 3 py Cor( 2p) 1.99998 -7.29265 35 Cl 3 py Val( 3p) 1.92611 -0.41425 36 Cl 3 py Ryd( 4p) 0.00034 0.50418 37 Cl 3 pz Cor( 2p) 1.99998 -7.29665 38 Cl 3 pz Val( 3p) 1.82632 -0.43919 39 Cl 3 pz Ryd( 4p) 0.00068 0.48465 40 Cl 4 S Cor( 1S) 2.00000 -100.75393 41 Cl 4 S Cor( 2S) 1.99988 -10.04144 42 Cl 4 S Val( 3S) 1.87861 -1.17051 43 Cl 4 S Ryd( 4S) 0.00299 0.62679 44 Cl 4 px Cor( 2p) 1.99995 -7.29670 45 Cl 4 px Val( 3p) 1.77204 -0.42743 46 Cl 4 px Ryd( 4p) 0.00050 0.67163 47 Cl 4 py Cor( 2p) 1.99998 -7.29265 48 Cl 4 py Val( 3p) 1.92611 -0.41425 49 Cl 4 py Ryd( 4p) 0.00034 0.50418 50 Cl 4 pz Cor( 2p) 1.99998 -7.29665 51 Cl 4 pz Val( 3p) 1.82632 -0.43919 52 Cl 4 pz Ryd( 4p) 0.00068 0.48465 53 Cl 5 S Cor( 1S) 2.00000 -100.99712 54 Cl 5 S Cor( 2S) 1.99989 -9.65380 55 Cl 5 S Val( 3S) 1.89729 -1.14371 56 Cl 5 S Ryd( 4S) 0.00107 0.63108 57 Cl 5 px Cor( 2p) 1.99999 -7.23409 58 Cl 5 px Val( 3p) 1.92707 -0.35403 59 Cl 5 px Ryd( 4p) 0.00033 0.57663 60 Cl 5 py Cor( 2p) 1.99996 -7.24071 61 Cl 5 py Val( 3p) 1.70405 -0.38878 62 Cl 5 py Ryd( 4p) 0.00151 0.47780 63 Cl 5 pz Cor( 2p) 1.99999 -7.23421 64 Cl 5 pz Val( 3p) 1.92179 -0.35423 65 Cl 5 pz Ryd( 4p) 0.00046 0.48977 66 Br 6 S Cor( 1S) 2.00000 -477.83105 67 Br 6 S Cor( 2S) 1.99997 -62.93815 68 Br 6 S Cor( 3S) 1.99952 -11.87804 69 Br 6 S Val( 4S) 1.90671 -1.20807 70 Br 6 S Ryd( 5S) 0.00068 2.24776 71 Br 6 S Ryd( 7S) 0.00013 31.98598 72 Br 6 S Ryd( 6S) 0.00000 16.22282 73 Br 6 px Cor( 2p) 1.99999 -55.92775 74 Br 6 px Cor( 3p) 1.99995 -6.91399 75 Br 6 px Val( 4p) 1.72745 -0.34181 76 Br 6 px Ryd( 5p) 0.00074 0.81911 77 Br 6 py Cor( 2p) 2.00000 -55.92704 78 Br 6 py Cor( 3p) 1.99997 -6.91152 79 Br 6 py Val( 4p) 1.81107 -0.33586 80 Br 6 py Ryd( 5p) 0.00058 0.63659 81 Br 6 pz Cor( 2p) 2.00000 -55.92611 82 Br 6 pz Cor( 3p) 1.99999 -6.90843 83 Br 6 pz Val( 4p) 1.91721 -0.32754 84 Br 6 pz Ryd( 5p) 0.00025 0.53568 85 Br 6 dxy Cor( 3d) 1.99980 -2.63794 86 Br 6 dxz Cor( 3d) 1.99996 -2.63517 87 Br 6 dyz Cor( 3d) 1.99997 -2.63300 88 Br 6 dx2y2 Cor( 3d) 1.99989 -2.63788 89 Br 6 dz2 Cor( 3d) 1.99993 -2.63283 90 Cl 7 S Cor( 1S) 2.00000 -100.99712 91 Cl 7 S Cor( 2S) 1.99989 -9.65380 92 Cl 7 S Val( 3S) 1.89729 -1.14371 93 Cl 7 S Ryd( 4S) 0.00107 0.63108 94 Cl 7 px Cor( 2p) 1.99999 -7.23409 95 Cl 7 px Val( 3p) 1.92707 -0.35403 96 Cl 7 px Ryd( 4p) 0.00033 0.57663 97 Cl 7 py Cor( 2p) 1.99996 -7.24071 98 Cl 7 py Val( 3p) 1.70405 -0.38878 99 Cl 7 py Ryd( 4p) 0.00151 0.47780 100 Cl 7 pz Cor( 2p) 1.99999 -7.23420 101 Cl 7 pz Val( 3p) 1.92179 -0.35423 102 Cl 7 pz Ryd( 4p) 0.00046 0.48977 103 Br 8 S Cor( 1S) 2.00000 -477.83105 104 Br 8 S Cor( 2S) 1.99997 -62.93815 105 Br 8 S Cor( 3S) 1.99952 -11.87804 106 Br 8 S Val( 4S) 1.90671 -1.20807 107 Br 8 S Ryd( 5S) 0.00068 2.24775 108 Br 8 S Ryd( 7S) 0.00013 31.98598 109 Br 8 S Ryd( 6S) 0.00000 16.22282 110 Br 8 px Cor( 2p) 1.99999 -55.92775 111 Br 8 px Cor( 3p) 1.99995 -6.91399 112 Br 8 px Val( 4p) 1.72745 -0.34181 113 Br 8 px Ryd( 5p) 0.00074 0.81911 114 Br 8 py Cor( 2p) 2.00000 -55.92704 115 Br 8 py Cor( 3p) 1.99997 -6.91152 116 Br 8 py Val( 4p) 1.81107 -0.33586 117 Br 8 py Ryd( 5p) 0.00058 0.63659 118 Br 8 pz Cor( 2p) 2.00000 -55.92611 119 Br 8 pz Cor( 3p) 1.99999 -6.90843 120 Br 8 pz Val( 4p) 1.91721 -0.32754 121 Br 8 pz Ryd( 5p) 0.00025 0.53568 122 Br 8 dxy Cor( 3d) 1.99980 -2.63794 123 Br 8 dxz Cor( 3d) 1.99996 -2.63517 124 Br 8 dyz Cor( 3d) 1.99997 -2.63300 125 Br 8 dx2y2 Cor( 3d) 1.99989 -2.63787 126 Br 8 dz2 Cor( 3d) 1.99993 -2.63283 WARNING: Population inversion found on atom Br 6 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.22451 9.99937 1.75569 0.02043 11.77549 Al 2 1.22451 9.99937 1.75569 0.02043 11.77549 Cl 3 -0.40737 9.99980 7.40307 0.00450 17.40737 Cl 4 -0.40737 9.99980 7.40307 0.00450 17.40737 Cl 5 -0.45339 9.99983 7.45020 0.00336 17.45339 Br 6 -0.36375 27.99894 7.36245 0.00236 35.36375 Cl 7 -0.45339 9.99983 7.45020 0.00336 17.45339 Br 8 -0.36375 27.99894 7.36245 0.00236 35.36375 ======================================================================= * Total * 0.00000 115.99587 47.94282 0.06131 164.00000 Natural Population -------------------------------------------------------- Core 115.99587 ( 99.9964% of 116) Valence 47.94282 ( 99.8809% of 48) Natural Minimal Basis 163.93869 ( 99.9626% of 164) Natural Rydberg Basis 0.06131 ( 0.0374% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.69)3p( 1.06)4p( 0.02) Al 2 [core]3S( 0.69)3p( 1.06)4p( 0.02) Cl 3 [core]3S( 1.88)3p( 5.52) Cl 4 [core]3S( 1.88)3p( 5.52) Cl 5 [core]3S( 1.90)3p( 5.55) Br 6 [core]4S( 1.91)4p( 5.46) Cl 7 [core]3S( 1.90)3p( 5.55) Br 8 [core]4S( 1.91)4p( 5.46) 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) 1.90 162.94028 1.05972 58 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99584 ( 99.996% of 116) Valence Lewis 46.94445 ( 97.801% of 48) ================== ============================ Total Lewis 162.94028 ( 99.354% of 164) ----------------------------------------------------- Valence non-Lewis 1.00420 ( 0.612% of 164) Rydberg non-Lewis 0.05551 ( 0.034% of 164) ================== ============================ Total non-Lewis 1.05972 ( 0.646% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96614) BD ( 1)Al 1 -Cl 3 ( 12.88%) 0.3589*Al 1 s( 19.42%)p 4.15( 80.58%) 0.0000 0.0009 -0.4406 -0.0090 0.0002 -0.5108 -0.0090 -0.0001 0.2117 0.0026 -0.0003 -0.7062 -0.0366 ( 87.12%) 0.9334*Cl 3 s( 20.17%)p 3.96( 79.83%) 0.0000 0.0002 -0.4488 -0.0157 0.0000 0.6569 0.0018 0.0000 -0.2617 -0.0005 0.0000 0.5461 -0.0041 2. (1.96614) BD ( 1)Al 1 -Cl 4 ( 12.88%) 0.3589*Al 1 s( 19.42%)p 4.15( 80.58%) 0.0000 -0.0009 0.4406 0.0090 -0.0002 0.5109 0.0090 0.0001 -0.2115 -0.0026 -0.0003 -0.7062 -0.0366 ( 87.12%) 0.9334*Cl 4 s( 20.17%)p 3.96( 79.83%) 0.0000 -0.0002 0.4488 0.0157 0.0000 -0.6569 -0.0018 0.0000 0.2616 0.0005 0.0000 0.5462 -0.0041 3. (1.97412) BD ( 1)Al 1 -Cl 5 ( 18.98%) 0.4356*Al 1 s( 30.54%)p 2.27( 69.46%) 0.0000 0.0001 -0.5525 0.0129 0.0000 0.1359 0.0029 0.0000 -0.8208 -0.0497 0.0000 -0.0001 0.0000 ( 81.02%) 0.9001*Cl 5 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 -0.4817 -0.0111 0.0000 -0.1109 0.0006 0.0000 0.8688 -0.0264 0.0000 0.0001 0.0000 4. (1.96628) BD ( 1)Al 1 -Br 6 ( 22.86%) 0.4781*Al 1 s( 30.63%)p 2.27( 69.37%) 0.0000 -0.0001 0.5534 0.0037 0.0000 -0.6765 -0.0444 0.0000 -0.4823 -0.0381 0.0000 -0.0001 0.0000 ( 77.14%) 0.8783*Br 6 s( 17.01%)p 4.88( 82.99%) 0.0000 0.0000 0.0000 0.4122 -0.0135 0.0056 -0.0001 0.0000 0.0000 0.7225 0.0147 0.0000 0.0000 0.5545 0.0141 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.96614) BD ( 1)Al 2 -Cl 3 ( 12.88%) 0.3589*Al 2 s( 19.42%)p 4.15( 80.58%) 0.0000 0.0009 -0.4406 -0.0090 -0.0002 0.5109 0.0090 0.0001 -0.2115 -0.0026 -0.0003 -0.7062 -0.0366 ( 87.12%) 0.9334*Cl 3 s( 20.17%)p 3.96( 79.83%) 0.0000 0.0002 -0.4488 -0.0157 0.0000 -0.6569 -0.0018 0.0000 0.2616 0.0005 0.0000 0.5462 -0.0041 6. (1.96614) BD ( 1)Al 2 -Cl 4 ( 12.88%) 0.3589*Al 2 s( 19.42%)p 4.15( 80.58%) 0.0000 -0.0009 0.4406 0.0090 0.0002 -0.5108 -0.0090 -0.0001 0.2117 0.0026 -0.0003 -0.7062 -0.0366 ( 87.12%) 0.9334*Cl 4 s( 20.17%)p 3.96( 79.83%) 0.0000 -0.0002 0.4488 0.0157 0.0000 0.6569 0.0018 0.0000 -0.2617 -0.0005 0.0000 0.5461 -0.0041 7. (1.97412) BD ( 1)Al 2 -Cl 7 ( 18.98%) 0.4356*Al 2 s( 30.54%)p 2.27( 69.46%) 0.0000 -0.0001 0.5525 -0.0129 0.0000 0.1359 0.0029 0.0000 -0.8208 -0.0497 0.0000 -0.0001 0.0000 ( 81.02%) 0.9001*Cl 7 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4817 0.0111 0.0000 -0.1109 0.0006 0.0000 0.8688 -0.0264 0.0000 0.0001 0.0000 8. (1.96628) BD ( 1)Al 2 -Br 8 ( 22.86%) 0.4781*Al 2 s( 30.63%)p 2.27( 69.37%) 0.0000 0.0001 -0.5534 -0.0037 0.0000 -0.6765 -0.0444 0.0000 -0.4823 -0.0381 0.0000 -0.0001 0.0000 ( 77.14%) 0.8783*Br 8 s( 17.01%)p 4.88( 82.99%) 0.0000 0.0000 0.0000 -0.4122 0.0135 -0.0056 0.0001 0.0000 0.0000 0.7225 0.0147 0.0000 0.0000 0.5545 0.0141 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99955) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 11. (1.99994) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 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. (1.99955) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 16. (1.99994) 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 0.0001 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 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. (1.99988) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 21. (1.99995) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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. (1.99988) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 30. (1.99989) CR ( 2)Cl 5 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 31. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99996) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 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 35. (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 36. (1.99952) 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 0.0001 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 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 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 38. (1.99995) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 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 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 40. (1.99997) CR ( 7)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 -0.0001 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 41. (2.00000) 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 42. (1.99999) CR ( 9)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 43. (1.99980) 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 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99996) 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 0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 45. (1.99997) 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 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 46. (1.99989) 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 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 47. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 48. (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 49. (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 50. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99996) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 52. (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 53. (2.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99997) CR ( 2)Br 8 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 55. (1.99952) CR ( 3)Br 8 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 -0.0001 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 56. (1.99999) CR ( 4)Br 8 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 57. (1.99995) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (2.00000) CR ( 6)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99997) CR ( 7)Br 8 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 0.0001 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 60. (2.00000) CR ( 8)Br 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 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 61. (1.99999) CR ( 9)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 62. (1.99980) CR (10)Br 8 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 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99996) CR (11)Br 8 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 -0.0004 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 64. (1.99997) CR (12)Br 8 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 -0.0004 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 65. (1.99989) CR (13)Br 8 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 -0.0004 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 66. (1.99993) CR (14)Br 8 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 0.0000 1.0000 67. (1.98170) LP ( 1)Cl 3 s( 59.74%)p 0.67( 40.26%) 0.0000 -0.0001 0.7727 -0.0181 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.6345 -0.0002 68. (1.95516) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3700 -0.0007 -0.0001 0.9290 -0.0011 0.0000 0.0001 0.0000 69. (1.98170) LP ( 1)Cl 4 s( 59.74%)p 0.67( 40.26%) 0.0000 -0.0001 0.7727 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.6345 0.0002 70. (1.95516) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3700 -0.0007 -0.0001 0.9290 -0.0011 0.0000 0.0001 0.0000 71. (1.98238) LP ( 1)Cl 5 s( 76.72%)p 0.30( 23.28%) 0.0000 -0.0003 0.8759 -0.0056 0.0000 -0.0300 -0.0002 0.0002 0.4816 -0.0039 0.0000 0.0001 0.0000 72. (1.93110) LP ( 2)Cl 5 s( 0.07%)p99.99( 99.93%) 0.0000 0.0000 0.0274 -0.0003 0.0000 -0.9933 -0.0093 0.0000 -0.1117 -0.0013 0.0000 0.0000 0.0000 73. (1.92202) LP ( 3)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 -0.0001 0.0000 0.0000 0.9999 0.0110 74. (1.98264) LP ( 1)Br 6 s( 82.88%)p 0.21( 17.12%) 0.0000 -0.0001 0.0003 0.9104 0.0049 -0.0017 0.0000 0.0000 0.0002 -0.3031 -0.0024 0.0000 0.0002 -0.2816 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (1.92720) LP ( 2)Br 6 s( 0.13%)p99.99( 99.87%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0355 0.0005 -0.0014 -0.0001 0.0000 0.0000 -0.6210 0.0035 0.0000 0.0001 0.7830 -0.0055 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0006 0.0000 76. (1.91736) LP ( 3)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 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0087 0.0000 -0.0004 -0.0004 0.0000 0.0000 77. (1.98238) LP ( 1)Cl 7 s( 76.72%)p 0.30( 23.28%) 0.0000 -0.0003 0.8759 -0.0056 0.0000 0.0300 0.0002 -0.0002 -0.4816 0.0039 0.0000 -0.0001 0.0000 78. (1.93110) LP ( 2)Cl 7 s( 0.07%)p99.99( 99.93%) 0.0000 0.0000 0.0274 -0.0003 0.0000 0.9933 0.0093 0.0000 0.1117 0.0013 0.0000 0.0000 0.0000 79. (1.92202) 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 0.0110 80. (1.98264) LP ( 1)Br 8 s( 82.88%)p 0.21( 17.12%) 0.0000 -0.0001 0.0003 0.9104 0.0049 -0.0017 0.0000 0.0000 -0.0002 0.3031 0.0024 0.0000 -0.0002 0.2816 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 81. (1.92720) LP ( 2)Br 8 s( 0.13%)p99.99( 99.87%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0355 0.0005 -0.0014 -0.0001 0.0000 0.0000 0.6210 -0.0035 0.0000 -0.0001 -0.7830 0.0055 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0006 0.0000 82. (1.91736) LP ( 3)Br 8 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 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0087 0.0000 0.0004 0.0004 0.0000 0.0000 83. (0.00990) RY*( 1)Al 1 s( 0.19%)p99.99( 99.81%) 0.0000 0.0000 -0.0010 0.0438 0.0000 0.0260 -0.2632 0.0000 0.0629 -0.9613 0.0000 0.0000 -0.0001 84. (0.00616) RY*( 2)Al 1 s( 0.04%)p99.99( 99.96%) 0.0000 0.0000 0.0186 0.0099 0.0000 -0.0339 0.9636 0.0000 0.0013 -0.2643 0.0000 0.0000 0.0000 85. (0.00546) RY*( 3)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 -0.0001 0.0000 -0.0517 0.9987 86. (0.00072) RY*( 4)Al 1 s( 99.76%)p 0.00( 0.24%) 0.0000 0.0000 -0.0030 0.9988 0.0000 -0.0093 0.0020 0.0000 0.0134 0.0456 0.0000 0.0000 0.0000 87. (0.00990) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) 0.0000 0.0000 -0.0010 0.0438 0.0000 -0.0260 0.2632 0.0000 -0.0629 0.9613 0.0000 0.0000 0.0001 88. (0.00616) RY*( 2)Al 2 s( 0.04%)p99.99( 99.96%) 0.0000 0.0000 0.0186 0.0099 0.0000 0.0339 -0.9636 0.0000 -0.0013 0.2643 0.0000 0.0000 0.0000 89. (0.00546) RY*( 3)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 -0.0001 0.0000 -0.0517 0.9987 90. (0.00072) RY*( 4)Al 2 s( 99.76%)p 0.00( 0.24%) 0.0000 0.0000 -0.0030 0.9988 0.0000 0.0093 -0.0020 0.0000 -0.0134 -0.0456 0.0000 0.0000 0.0000 91. (0.00186) RY*( 1)Cl 3 s( 66.19%)p 0.51( 33.81%) 0.0000 0.0000 0.0019 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0206 -0.5811 92. (0.00053) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.8756 0.0000 0.0010 -0.4831 0.0000 0.0000 0.0000 93. (0.00027) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4831 0.0000 0.0015 0.8756 0.0000 0.0000 0.0001 94. (0.00008) RY*( 4)Cl 3 s( 33.73%)p 1.97( 66.27%) 95. (0.00186) RY*( 1)Cl 4 s( 66.19%)p 0.51( 33.81%) 0.0000 0.0000 0.0019 0.8136 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0206 0.5811 96. (0.00053) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.8756 0.0000 0.0010 -0.4831 0.0000 0.0000 0.0000 97. (0.00027) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.4831 0.0000 0.0015 0.8756 0.0000 0.0000 0.0001 98. (0.00008) RY*( 4)Cl 4 s( 33.73%)p 1.97( 66.27%) 99. (0.00112) RY*( 1)Cl 5 s( 64.90%)p 0.54( 35.10%) 0.0000 0.0000 0.0051 0.8056 0.0000 0.0013 -0.0018 0.0000 -0.0047 -0.5924 0.0000 0.0000 -0.0001 100. (0.00023) RY*( 2)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 -0.0001 0.0000 -0.0110 0.9999 101. (0.00016) RY*( 3)Cl 5 s( 3.70%)p26.04( 96.30%) 0.0000 0.0000 -0.0018 0.1923 0.0000 -0.0101 0.9466 0.0000 0.0074 0.2586 0.0000 0.0000 0.0001 102. (0.00009) RY*( 4)Cl 5 s( 31.39%)p 2.19( 68.61%) 103. (0.00082) RY*( 1)Br 6 s( 38.06%)p 1.63( 61.94%) 0.0000 0.0000 0.0000 -0.0039 0.5555 0.2684 -0.0012 0.0000 0.0000 -0.0074 0.6443 0.0000 0.0000 -0.0052 0.4519 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 104. (0.00014) RY*( 2)Br 6 s( 28.18%)p 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0029 0.4862 -0.2121 -0.0183 0.0000 0.0000 0.0161 0.2394 0.0000 0.0000 0.0051 -0.8128 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00010) RY*( 3)Br 6 s( 47.52%)p 1.10( 52.48%) 106. (0.00010) RY*( 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107. (0.00000) RY*( 5)Br 6 s( 99.98%)p 0.00( 0.02%) 108. (0.00001) RY*( 6)Br 6 s( 86.24%)p 0.16( 13.76%) 109. (0.00112) RY*( 1)Cl 7 s( 64.90%)p 0.54( 35.10%) 0.0000 0.0000 0.0051 0.8056 0.0000 -0.0013 0.0018 0.0000 0.0047 0.5924 0.0000 0.0000 0.0001 110. (0.00023) RY*( 2)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 -0.0001 0.0000 -0.0110 0.9999 111. (0.00016) RY*( 3)Cl 7 s( 3.70%)p26.04( 96.30%) 0.0000 0.0000 -0.0018 0.1923 0.0000 0.0101 -0.9466 0.0000 -0.0074 -0.2586 0.0000 0.0000 -0.0001 112. (0.00009) RY*( 4)Cl 7 s( 31.39%)p 2.19( 68.61%) 113. (0.00082) RY*( 1)Br 8 s( 38.06%)p 1.63( 61.94%) 0.0000 0.0000 0.0000 -0.0039 0.5555 0.2684 -0.0012 0.0000 0.0000 0.0074 -0.6443 0.0000 0.0000 0.0052 -0.4519 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 114. (0.00014) RY*( 2)Br 8 s( 28.18%)p 2.55( 71.82%) 0.0000 0.0000 0.0000 0.0029 0.4862 -0.2121 -0.0183 0.0000 0.0000 -0.0161 -0.2394 0.0000 0.0000 -0.0051 0.8128 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 115. (0.00010) RY*( 3)Br 8 s( 47.52%)p 1.10( 52.48%) 116. (0.00010) RY*( 4)Br 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 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0087 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 117. (0.00000) RY*( 5)Br 8 s( 99.98%)p 0.00( 0.02%) 118. (0.00001) RY*( 6)Br 8 s( 86.24%)p 0.16( 13.76%) 119. (0.16349) BD*( 1)Al 1 -Cl 3 ( 87.12%) 0.9334*Al 1 s( 19.42%)p 4.15( 80.58%) 0.0000 0.0009 -0.4406 -0.0090 0.0002 -0.5108 -0.0090 -0.0001 0.2117 0.0026 -0.0003 -0.7062 -0.0366 ( 12.88%) -0.3589*Cl 3 s( 20.17%)p 3.96( 79.83%) 0.0000 0.0002 -0.4488 -0.0157 0.0000 0.6569 0.0018 0.0000 -0.2617 -0.0005 0.0000 0.5461 -0.0041 120. (0.16349) BD*( 1)Al 1 -Cl 4 ( 87.12%) 0.9334*Al 1 s( 19.42%)p 4.15( 80.58%) 0.0000 -0.0009 0.4406 0.0090 -0.0002 0.5109 0.0090 0.0001 -0.2115 -0.0026 -0.0003 -0.7062 -0.0366 ( 12.88%) -0.3589*Cl 4 s( 20.17%)p 3.96( 79.83%) 0.0000 -0.0002 0.4488 0.0157 0.0000 -0.6569 -0.0018 0.0000 0.2616 0.0005 0.0000 0.5462 -0.0041 121. (0.08941) BD*( 1)Al 1 -Cl 5 ( 81.02%) 0.9001*Al 1 s( 30.54%)p 2.27( 69.46%) 0.0000 0.0001 -0.5525 0.0129 0.0000 0.1359 0.0029 0.0000 -0.8208 -0.0497 0.0000 -0.0001 0.0000 ( 18.98%) -0.4356*Cl 5 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 -0.4817 -0.0111 0.0000 -0.1109 0.0006 0.0000 0.8688 -0.0264 0.0000 0.0001 0.0000 122. (0.08571) BD*( 1)Al 1 -Br 6 ( 77.14%) 0.8783*Al 1 s( 30.63%)p 2.27( 69.37%) 0.0000 -0.0001 0.5534 0.0037 0.0000 -0.6765 -0.0444 0.0000 -0.4823 -0.0381 0.0000 -0.0001 0.0000 ( 22.86%) -0.4781*Br 6 s( 17.01%)p 4.88( 82.99%) 0.0000 0.0000 0.0000 0.4122 -0.0135 0.0056 -0.0001 0.0000 0.0000 0.7225 0.0147 0.0000 0.0000 0.5545 0.0141 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123. (0.16349) BD*( 1)Al 2 -Cl 3 ( 87.12%) 0.9334*Al 2 s( 19.42%)p 4.15( 80.58%) 0.0000 0.0009 -0.4406 -0.0090 -0.0002 0.5109 0.0090 0.0001 -0.2115 -0.0026 -0.0003 -0.7062 -0.0366 ( 12.88%) -0.3589*Cl 3 s( 20.17%)p 3.96( 79.83%) 0.0000 0.0002 -0.4488 -0.0157 0.0000 -0.6569 -0.0018 0.0000 0.2616 0.0005 0.0000 0.5462 -0.0041 124. (0.16349) BD*( 1)Al 2 -Cl 4 ( 87.12%) 0.9334*Al 2 s( 19.42%)p 4.15( 80.58%) 0.0000 -0.0009 0.4406 0.0090 0.0002 -0.5108 -0.0090 -0.0001 0.2117 0.0026 -0.0003 -0.7062 -0.0366 ( 12.88%) -0.3589*Cl 4 s( 20.17%)p 3.96( 79.83%) 0.0000 -0.0002 0.4488 0.0157 0.0000 0.6569 0.0018 0.0000 -0.2617 -0.0005 0.0000 0.5461 -0.0041 125. (0.08941) BD*( 1)Al 2 -Cl 7 ( 81.02%) 0.9001*Al 2 s( 30.54%)p 2.27( 69.46%) 0.0000 -0.0001 0.5525 -0.0129 0.0000 0.1359 0.0029 0.0000 -0.8208 -0.0497 0.0000 -0.0001 0.0000 ( 18.98%) -0.4356*Cl 7 s( 23.22%)p 3.31( 76.78%) 0.0000 0.0000 0.4817 0.0111 0.0000 -0.1109 0.0006 0.0000 0.8688 -0.0264 0.0000 0.0001 0.0000 126. (0.08571) BD*( 1)Al 2 -Br 8 ( 77.14%) 0.8783*Al 2 s( 30.63%)p 2.27( 69.37%) 0.0000 0.0001 -0.5534 -0.0037 0.0000 -0.6765 -0.0444 0.0000 -0.4823 -0.0381 0.0000 -0.0001 0.0000 ( 22.86%) -0.4781*Br 8 s( 17.01%)p 4.88( 82.99%) 0.0000 0.0000 0.0000 -0.4122 0.0135 -0.0056 0.0001 0.0000 0.0000 0.7225 0.0147 0.0000 0.0000 0.5545 0.0141 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 337.9 37.1 337.6 7.8 127.4 158.3 7.7 2. BD ( 1)Al 1 -Cl 4 135.1 337.9 142.9 337.6 7.8 52.6 158.3 7.7 3. BD ( 1)Al 1 -Cl 5 90.0 96.7 90.0 99.1 2.4 -- -- -- 4. BD ( 1)Al 1 -Br 6 90.0 218.2 90.0 215.8 2.4 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 157.9 37.1 157.6 7.8 127.4 338.3 7.7 6. BD ( 1)Al 2 -Cl 4 135.1 157.9 142.9 157.6 7.8 52.6 338.3 7.7 7. BD ( 1)Al 2 -Cl 7 90.0 276.7 90.0 279.1 2.4 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 38.2 90.0 35.8 2.4 -- -- -- 67. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 90.0 68.3 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 90.0 68.3 -- -- -- -- 72. LP ( 2)Cl 5 -- -- 90.0 186.4 -- -- -- -- 73. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 75. LP ( 2)Br 6 -- -- 90.0 128.5 -- -- -- -- 76. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 78. LP ( 2)Cl 7 -- -- 90.0 6.4 -- -- -- -- 79. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 81. LP ( 2)Br 8 -- -- 90.0 308.5 -- -- -- -- 82. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Al 1 -Cl 3 44.9 337.9 37.1 337.6 7.8 127.4 158.3 7.7 120. BD*( 1)Al 1 -Cl 4 135.1 337.9 142.9 337.6 7.8 52.6 158.3 7.7 123. BD*( 1)Al 2 -Cl 3 44.9 157.9 37.1 157.6 7.8 127.4 338.3 7.7 124. BD*( 1)Al 2 -Cl 4 135.1 157.9 142.9 157.6 7.8 52.6 338.3 7.7 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 / 88. RY*( 2)Al 2 0.55 0.83 0.019 1. BD ( 1)Al 1 -Cl 3 / 89. RY*( 3)Al 2 0.97 0.81 0.025 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 3 0.53 0.65 0.017 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 4 3.22 0.65 0.042 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 1 -Cl 5 1.19 0.71 0.026 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 1 -Br 6 1.10 0.69 0.025 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 3 0.59 0.65 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Cl 4 2.30 0.65 0.036 1. BD ( 1)Al 1 -Cl 3 /125. BD*( 1)Al 2 -Cl 7 0.65 0.71 0.020 1. BD ( 1)Al 1 -Cl 3 /126. BD*( 1)Al 2 -Br 8 0.72 0.69 0.020 2. BD ( 1)Al 1 -Cl 4 / 88. RY*( 2)Al 2 0.55 0.83 0.019 2. BD ( 1)Al 1 -Cl 4 / 89. RY*( 3)Al 2 0.97 0.81 0.025 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 3 3.22 0.65 0.042 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 4 0.53 0.65 0.017 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 1 -Cl 5 1.19 0.71 0.026 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 1 -Br 6 1.10 0.69 0.025 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 3 2.30 0.65 0.036 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Cl 4 0.59 0.65 0.018 2. BD ( 1)Al 1 -Cl 4 /125. BD*( 1)Al 2 -Cl 7 0.65 0.71 0.020 2. BD ( 1)Al 1 -Cl 4 /126. BD*( 1)Al 2 -Br 8 0.72 0.69 0.020 3. BD ( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 0.95 0.87 0.026 3. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 3 1.80 0.69 0.032 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 4 1.80 0.69 0.032 3. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 1 -Br 6 0.92 0.73 0.024 4. BD ( 1)Al 1 -Br 6 / 83. RY*( 1)Al 1 0.88 0.80 0.024 4. BD ( 1)Al 1 -Br 6 /119. BD*( 1)Al 1 -Cl 3 1.92 0.61 0.032 4. BD ( 1)Al 1 -Br 6 /120. BD*( 1)Al 1 -Cl 4 1.92 0.61 0.032 4. BD ( 1)Al 1 -Br 6 /121. BD*( 1)Al 1 -Cl 5 1.05 0.68 0.024 5. BD ( 1)Al 2 -Cl 3 / 84. RY*( 2)Al 1 0.55 0.83 0.019 5. BD ( 1)Al 2 -Cl 3 / 85. RY*( 3)Al 1 0.97 0.81 0.025 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 3 0.59 0.65 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Cl 4 2.30 0.65 0.036 5. BD ( 1)Al 2 -Cl 3 /121. BD*( 1)Al 1 -Cl 5 0.65 0.71 0.020 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 1 -Br 6 0.72 0.69 0.020 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 3 0.53 0.65 0.017 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 4 3.22 0.65 0.042 5. BD ( 1)Al 2 -Cl 3 /125. BD*( 1)Al 2 -Cl 7 1.19 0.71 0.026 5. BD ( 1)Al 2 -Cl 3 /126. BD*( 1)Al 2 -Br 8 1.10 0.69 0.025 6. BD ( 1)Al 2 -Cl 4 / 84. RY*( 2)Al 1 0.55 0.83 0.019 6. BD ( 1)Al 2 -Cl 4 / 85. RY*( 3)Al 1 0.97 0.81 0.025 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 3 2.30 0.65 0.036 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Cl 4 0.59 0.65 0.018 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 1 -Cl 5 0.65 0.71 0.020 6. BD ( 1)Al 2 -Cl 4 /122. BD*( 1)Al 1 -Br 6 0.72 0.69 0.020 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 3 3.22 0.65 0.042 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 4 0.53 0.65 0.017 6. BD ( 1)Al 2 -Cl 4 /125. BD*( 1)Al 2 -Cl 7 1.19 0.71 0.026 6. BD ( 1)Al 2 -Cl 4 /126. BD*( 1)Al 2 -Br 8 1.10 0.69 0.025 7. BD ( 1)Al 2 -Cl 7 / 87. RY*( 1)Al 2 0.95 0.87 0.026 7. BD ( 1)Al 2 -Cl 7 /123. BD*( 1)Al 2 -Cl 3 1.80 0.69 0.032 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Cl 4 1.80 0.69 0.032 7. BD ( 1)Al 2 -Cl 7 /126. BD*( 1)Al 2 -Br 8 0.92 0.73 0.024 8. BD ( 1)Al 2 -Br 8 / 87. RY*( 1)Al 2 0.88 0.80 0.024 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 3 1.92 0.61 0.032 8. BD ( 1)Al 2 -Br 8 /124. BD*( 1)Al 2 -Cl 4 1.92 0.61 0.032 8. BD ( 1)Al 2 -Br 8 /125. BD*( 1)Al 2 -Cl 7 1.05 0.68 0.024 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 3 0.82 4.81 0.058 10. CR ( 2)Al 1 /124. BD*( 1)Al 2 -Cl 4 0.82 4.81 0.058 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 3 0.82 4.81 0.058 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 4 0.82 4.81 0.058 20. CR ( 2)Cl 3 / 85. RY*( 3)Al 1 0.66 10.17 0.073 20. CR ( 2)Cl 3 / 89. RY*( 3)Al 2 0.66 10.17 0.073 25. CR ( 2)Cl 4 / 85. RY*( 3)Al 1 0.66 10.17 0.073 25. CR ( 2)Cl 4 / 89. RY*( 3)Al 2 0.66 10.17 0.073 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 2.11 9.80 0.129 35. CR ( 2)Br 6 /103. RY*( 1)Br 6 0.66 63.72 0.183 36. CR ( 3)Br 6 / 83. RY*( 1)Al 1 1.23 12.02 0.109 36. CR ( 3)Br 6 / 84. RY*( 2)Al 1 0.71 12.02 0.083 36. CR ( 3)Br 6 / 86. RY*( 4)Al 1 0.86 12.01 0.091 36. CR ( 3)Br 6 /103. RY*( 1)Br 6 0.86 12.66 0.093 36. CR ( 3)Br 6 /105. RY*( 3)Br 6 0.55 13.94 0.078 49. CR ( 2)Cl 7 / 87. RY*( 1)Al 2 2.11 9.80 0.129 54. CR ( 2)Br 8 /113. RY*( 1)Br 8 0.66 63.72 0.183 55. CR ( 3)Br 8 / 87. RY*( 1)Al 2 1.23 12.02 0.109 55. CR ( 3)Br 8 / 88. RY*( 2)Al 2 0.71 12.02 0.083 55. CR ( 3)Br 8 / 90. RY*( 4)Al 2 0.86 12.01 0.091 55. CR ( 3)Br 8 /113. RY*( 1)Br 8 0.86 12.66 0.093 55. CR ( 3)Br 8 /115. RY*( 3)Br 8 0.55 13.94 0.078 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 0.70 0.99 0.024 67. LP ( 1)Cl 3 / 85. RY*( 3)Al 1 1.08 0.97 0.029 67. LP ( 1)Cl 3 / 88. RY*( 2)Al 2 0.70 0.99 0.024 67. LP ( 1)Cl 3 / 89. RY*( 3)Al 2 1.08 0.97 0.029 68. LP ( 2)Cl 3 /121. BD*( 1)Al 1 -Cl 5 3.53 0.43 0.035 68. LP ( 2)Cl 3 /122. BD*( 1)Al 1 -Br 6 3.32 0.41 0.033 68. LP ( 2)Cl 3 /125. BD*( 1)Al 2 -Cl 7 3.53 0.43 0.035 68. LP ( 2)Cl 3 /126. BD*( 1)Al 2 -Br 8 3.32 0.41 0.033 69. LP ( 1)Cl 4 / 84. RY*( 2)Al 1 0.70 0.99 0.024 69. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 1.08 0.97 0.029 69. LP ( 1)Cl 4 / 88. RY*( 2)Al 2 0.70 0.99 0.024 69. LP ( 1)Cl 4 / 89. RY*( 3)Al 2 1.08 0.97 0.029 70. LP ( 2)Cl 4 /121. BD*( 1)Al 1 -Cl 5 3.53 0.43 0.035 70. LP ( 2)Cl 4 /122. BD*( 1)Al 1 -Br 6 3.32 0.41 0.033 70. LP ( 2)Cl 4 /125. BD*( 1)Al 2 -Cl 7 3.53 0.43 0.035 70. LP ( 2)Cl 4 /126. BD*( 1)Al 2 -Br 8 3.32 0.41 0.033 71. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 3.89 1.09 0.058 71. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 0.51 1.09 0.021 71. LP ( 1)Cl 5 /122. BD*( 1)Al 1 -Br 6 1.14 0.95 0.030 72. LP ( 2)Cl 5 /119. BD*( 1)Al 1 -Cl 3 4.36 0.31 0.034 72. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 4 4.36 0.31 0.034 72. LP ( 2)Cl 5 /122. BD*( 1)Al 1 -Br 6 8.88 0.36 0.050 73. LP ( 3)Cl 5 /119. BD*( 1)Al 1 -Cl 3 8.62 0.31 0.047 73. LP ( 3)Cl 5 /120. BD*( 1)Al 1 -Cl 4 8.62 0.31 0.047 74. LP ( 1)Br 6 / 83. RY*( 1)Al 1 3.16 1.20 0.055 74. LP ( 1)Br 6 / 84. RY*( 2)Al 1 1.63 1.20 0.040 74. LP ( 1)Br 6 /121. BD*( 1)Al 1 -Cl 5 1.44 1.08 0.036 75. LP ( 2)Br 6 /119. BD*( 1)Al 1 -Cl 3 4.11 0.28 0.031 75. LP ( 2)Br 6 /120. BD*( 1)Al 1 -Cl 4 4.11 0.28 0.031 75. LP ( 2)Br 6 /121. BD*( 1)Al 1 -Cl 5 8.35 0.35 0.049 76. LP ( 3)Br 6 /119. BD*( 1)Al 1 -Cl 3 8.23 0.28 0.044 76. LP ( 3)Br 6 /120. BD*( 1)Al 1 -Cl 4 8.23 0.28 0.044 77. LP ( 1)Cl 7 / 87. RY*( 1)Al 2 3.89 1.09 0.058 77. LP ( 1)Cl 7 / 88. RY*( 2)Al 2 0.51 1.09 0.021 77. LP ( 1)Cl 7 /126. BD*( 1)Al 2 -Br 8 1.14 0.95 0.030 78. LP ( 2)Cl 7 /123. BD*( 1)Al 2 -Cl 3 4.36 0.31 0.034 78. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Cl 4 4.36 0.31 0.034 78. LP ( 2)Cl 7 /126. BD*( 1)Al 2 -Br 8 8.88 0.36 0.050 79. LP ( 3)Cl 7 /123. BD*( 1)Al 2 -Cl 3 8.62 0.31 0.047 79. LP ( 3)Cl 7 /124. BD*( 1)Al 2 -Cl 4 8.62 0.31 0.047 80. LP ( 1)Br 8 / 87. RY*( 1)Al 2 3.16 1.20 0.055 80. LP ( 1)Br 8 / 88. RY*( 2)Al 2 1.63 1.20 0.040 80. LP ( 1)Br 8 /125. BD*( 1)Al 2 -Cl 7 1.44 1.08 0.036 81. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 3 4.11 0.28 0.031 81. LP ( 2)Br 8 /124. BD*( 1)Al 2 -Cl 4 4.11 0.28 0.031 81. LP ( 2)Br 8 /125. BD*( 1)Al 2 -Cl 7 8.35 0.35 0.049 82. LP ( 3)Br 8 /123. BD*( 1)Al 2 -Cl 3 8.23 0.28 0.044 82. LP ( 3)Br 8 /124. BD*( 1)Al 2 -Cl 4 8.23 0.28 0.044 119. BD*( 1)Al 1 -Cl 3 /121. BD*( 1)Al 1 -Cl 5 1.20 0.07 0.023 119. BD*( 1)Al 1 -Cl 3 /122. BD*( 1)Al 1 -Br 6 2.25 0.05 0.026 120. BD*( 1)Al 1 -Cl 4 /121. BD*( 1)Al 1 -Cl 5 1.20 0.07 0.023 120. BD*( 1)Al 1 -Cl 4 /122. BD*( 1)Al 1 -Br 6 2.25 0.05 0.026 123. BD*( 1)Al 2 -Cl 3 /125. BD*( 1)Al 2 -Cl 7 1.20 0.07 0.023 123. BD*( 1)Al 2 -Cl 3 /126. BD*( 1)Al 2 -Br 8 2.25 0.05 0.026 124. BD*( 1)Al 2 -Cl 4 /125. BD*( 1)Al 2 -Cl 7 1.20 0.07 0.023 124. BD*( 1)Al 2 -Cl 4 /126. BD*( 1)Al 2 -Br 8 2.25 0.05 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 1.96614 -0.69144 120(g),124(v),121(g),122(g) 89(v),126(v),125(v),123(g) 119(g),88(v) 2. BD ( 1)Al 1 -Cl 4 1.96614 -0.69144 119(g),123(v),121(g),122(g) 89(v),126(v),125(v),124(g) 120(g),88(v) 3. BD ( 1)Al 1 -Cl 5 1.97412 -0.73202 119(g),120(g),83(g),122(g) 4. BD ( 1)Al 1 -Br 6 1.96628 -0.65710 119(g),120(g),121(g),83(g) 5. BD ( 1)Al 2 -Cl 3 1.96614 -0.69144 124(g),120(v),125(g),126(g) 85(v),122(v),121(v),119(g) 123(g),84(v) 6. BD ( 1)Al 2 -Cl 4 1.96614 -0.69144 123(g),119(v),125(g),126(g) 85(v),122(v),121(v),120(g) 124(g),84(v) 7. BD ( 1)Al 2 -Cl 7 1.97412 -0.73202 123(g),124(g),87(g),126(g) 8. BD ( 1)Al 2 -Br 8 1.96628 -0.65710 123(g),124(g),125(g),87(g) 9. CR ( 1)Al 1 2.00000 -55.60858 10. CR ( 2)Al 1 1.99955 -4.85808 123(v),124(v) 11. CR ( 3)Al 1 1.99994 -2.84900 12. CR ( 4)Al 1 1.99996 -2.84740 13. CR ( 5)Al 1 1.99991 -2.84927 14. CR ( 1)Al 2 2.00000 -55.60858 15. CR ( 2)Al 2 1.99955 -4.85808 119(v),120(v) 16. CR ( 3)Al 2 1.99994 -2.84900 17. CR ( 4)Al 2 1.99996 -2.84740 18. CR ( 5)Al 2 1.99991 -2.84927 19. CR ( 1)Cl 3 2.00000 -100.75395 20. CR ( 2)Cl 3 1.99988 -10.04227 85(v),89(v) 21. CR ( 3)Cl 3 1.99995 -7.29669 22. CR ( 4)Cl 3 1.99998 -7.29267 23. CR ( 5)Cl 3 1.99998 -7.29666 24. CR ( 1)Cl 4 2.00000 -100.75395 25. CR ( 2)Cl 4 1.99988 -10.04227 85(v),89(v) 26. CR ( 3)Cl 4 1.99995 -7.29669 27. CR ( 4)Cl 4 1.99998 -7.29267 28. CR ( 5)Cl 4 1.99998 -7.29666 29. CR ( 1)Cl 5 2.00000 -100.99715 30. CR ( 2)Cl 5 1.99989 -9.65464 83(v) 31. CR ( 3)Cl 5 1.99999 -7.23410 32. CR ( 4)Cl 5 1.99996 -7.24069 33. CR ( 5)Cl 5 1.99999 -7.23420 34. CR ( 1)Br 6 2.00000 -477.83105 35. CR ( 2)Br 6 1.99997 -62.93879 103(g) 36. CR ( 3)Br 6 1.99952 -11.87870 83(v),103(g),86(v),84(v) 105(g) 37. CR ( 4)Br 6 1.99999 -55.92775 38. CR ( 5)Br 6 1.99995 -6.91396 39. CR ( 6)Br 6 2.00000 -55.92704 40. CR ( 7)Br 6 1.99997 -6.91152 41. CR ( 8)Br 6 2.00000 -55.92611 42. CR ( 9)Br 6 1.99999 -6.90843 43. CR ( 10)Br 6 1.99980 -2.63794 44. CR ( 11)Br 6 1.99996 -2.63517 45. CR ( 12)Br 6 1.99997 -2.63300 46. CR ( 13)Br 6 1.99989 -2.63788 47. CR ( 14)Br 6 1.99993 -2.63283 48. CR ( 1)Cl 7 2.00000 -100.99715 49. CR ( 2)Cl 7 1.99989 -9.65464 87(v) 50. CR ( 3)Cl 7 1.99999 -7.23410 51. CR ( 4)Cl 7 1.99996 -7.24069 52. CR ( 5)Cl 7 1.99999 -7.23420 53. CR ( 1)Br 8 2.00000 -477.83105 54. CR ( 2)Br 8 1.99997 -62.93878 113(g) 55. CR ( 3)Br 8 1.99952 -11.87870 87(v),113(g),90(v),88(v) 115(g) 56. CR ( 4)Br 8 1.99999 -55.92775 57. CR ( 5)Br 8 1.99995 -6.91397 58. CR ( 6)Br 8 2.00000 -55.92704 59. CR ( 7)Br 8 1.99997 -6.91152 60. CR ( 8)Br 8 2.00000 -55.92611 61. CR ( 9)Br 8 1.99999 -6.90843 62. CR ( 10)Br 8 1.99980 -2.63794 63. CR ( 11)Br 8 1.99996 -2.63517 64. CR ( 12)Br 8 1.99997 -2.63300 65. CR ( 13)Br 8 1.99989 -2.63788 66. CR ( 14)Br 8 1.99993 -2.63283 67. LP ( 1)Cl 3 1.98170 -0.84674 85(v),89(v),88(v),84(v) 68. LP ( 2)Cl 3 1.95516 -0.41147 121(v),125(v),122(v),126(v) 69. LP ( 1)Cl 4 1.98170 -0.84674 89(v),85(v),84(v),88(v) 70. LP ( 2)Cl 4 1.95516 -0.41147 121(v),125(v),122(v),126(v) 71. LP ( 1)Cl 5 1.98238 -0.94923 83(v),122(v),84(v) 72. LP ( 2)Cl 5 1.93110 -0.35413 122(v),120(v),119(v) 73. LP ( 3)Cl 5 1.92202 -0.35441 119(v),120(v) 74. LP ( 1)Br 6 1.98264 -1.05746 83(v),84(v),121(v) 75. LP ( 2)Br 6 1.92720 -0.32793 121(v),120(v),119(v) 76. LP ( 3)Br 6 1.91736 -0.32763 119(v),120(v) 77. LP ( 1)Cl 7 1.98238 -0.94923 87(v),126(v),88(v) 78. LP ( 2)Cl 7 1.93110 -0.35413 126(v),123(v),124(v) 79. LP ( 3)Cl 7 1.92202 -0.35441 124(v),123(v) 80. LP ( 1)Br 8 1.98264 -1.05746 87(v),88(v),125(v) 81. LP ( 2)Br 8 1.92720 -0.32793 125(v),123(v),124(v) 82. LP ( 3)Br 8 1.91736 -0.32763 124(v),123(v) 83. RY*( 1)Al 1 0.00990 0.14166 84. RY*( 2)Al 1 0.00616 0.14140 85. RY*( 3)Al 1 0.00546 0.12333 86. RY*( 4)Al 1 0.00072 0.13189 87. RY*( 1)Al 2 0.00990 0.14166 88. RY*( 2)Al 2 0.00616 0.14140 89. RY*( 3)Al 2 0.00546 0.12333 90. RY*( 4)Al 2 0.00072 0.13189 91. RY*( 1)Cl 3 0.00186 0.64168 92. RY*( 2)Cl 3 0.00053 0.64228 93. RY*( 3)Cl 3 0.00027 0.53366 94. RY*( 4)Cl 3 0.00008 0.47103 95. RY*( 1)Cl 4 0.00186 0.64168 96. RY*( 2)Cl 4 0.00053 0.64228 97. RY*( 3)Cl 4 0.00027 0.53366 98. RY*( 4)Cl 4 0.00008 0.47103 99. RY*( 1)Cl 5 0.00112 0.64263 100. RY*( 2)Cl 5 0.00023 0.48994 101. RY*( 3)Cl 5 0.00016 0.58969 102. RY*( 4)Cl 5 0.00009 0.45315 103. RY*( 1)Br 6 0.00082 0.77640 104. RY*( 2)Br 6 0.00014 3.20550 105. RY*( 3)Br 6 0.00010 2.06258 106. RY*( 4)Br 6 0.00010 0.53578 107. RY*( 5)Br 6 0.00000 16.37569 108. RY*( 6)Br 6 0.00001 29.49355 109. RY*( 1)Cl 7 0.00112 0.64263 110. RY*( 2)Cl 7 0.00023 0.48994 111. RY*( 3)Cl 7 0.00016 0.58969 112. RY*( 4)Cl 7 0.00009 0.45315 113. RY*( 1)Br 8 0.00082 0.77641 114. RY*( 2)Br 8 0.00014 3.20550 115. RY*( 3)Br 8 0.00010 2.06259 116. RY*( 4)Br 8 0.00010 0.53578 117. RY*( 5)Br 8 0.00000 16.37569 118. RY*( 6)Br 8 0.00001 29.49354 119. BD*( 1)Al 1 -Cl 3 0.16349 -0.04604 123(g),124(v),120(g),122(g) 121(g) 120. BD*( 1)Al 1 -Cl 4 0.16349 -0.04603 124(g),123(v),119(g),122(g) 121(g) 121. BD*( 1)Al 1 -Cl 5 0.08941 0.02348 122. BD*( 1)Al 1 -Br 6 0.08571 0.00202 123. BD*( 1)Al 2 -Cl 3 0.16349 -0.04603 119(g),120(v),124(g),126(g) 125(g) 124. BD*( 1)Al 2 -Cl 4 0.16349 -0.04604 120(g),119(v),123(g),126(g) 125(g) 125. BD*( 1)Al 2 -Cl 7 0.08941 0.02348 126. BD*( 1)Al 2 -Br 8 0.08571 0.00202 ------------------------------- Total Lewis 162.94028 ( 99.3538%) Valence non-Lewis 1.00420 ( 0.6123%) Rydberg non-Lewis 0.05551 ( 0.0339%) ------------------------------- 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 --- -63.0270 -52.4999 -39.0033 -36.6351 -0.0133 -0.0081 Low frequencies --- 0.0095 1.4139 62.1960 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 128.9027096 44.9183737 27887.1210018 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 -- -52.4999 1.4139 61.0539 Red. masses -- 41.0685 41.8665 51.9509 Frc consts -- 0.0667 0.0000 0.1141 IR Inten -- 1.5747 2.0669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 -0.01 0.17 0.17 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.17 -0.17 0.00 3 17 -0.11 -0.37 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 4 17 -0.11 -0.37 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 5 17 0.53 0.00 0.00 0.00 0.00 0.65 0.44 0.20 0.00 6 35 -0.19 0.19 0.00 0.00 0.00 -0.28 0.43 -0.14 0.00 7 17 0.53 0.00 0.00 0.00 0.00 0.65 -0.44 -0.20 0.00 8 35 -0.19 0.19 0.00 0.00 0.00 -0.28 -0.43 0.14 0.00 4 5 6 A A A Frequencies -- 73.9572 92.4887 93.9715 Red. masses -- 39.0877 37.6267 33.0149 Frc consts -- 0.1260 0.1896 0.1718 IR Inten -- 0.0000 13.9912 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 0.29 0.00 0.00 0.00 0.41 0.00 0.00 0.35 2 13 -0.10 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.35 3 17 0.00 0.00 -0.02 0.00 0.00 0.47 0.05 -0.50 0.00 4 17 0.00 0.00 0.02 0.00 0.00 0.47 -0.05 0.50 0.00 5 17 -0.55 0.21 0.00 0.00 0.00 -0.23 0.00 0.00 -0.35 6 35 0.20 0.15 0.00 0.00 0.00 -0.25 0.00 0.00 0.02 7 17 0.55 -0.21 0.00 0.00 0.00 -0.23 0.00 0.00 0.35 8 35 -0.20 -0.15 0.00 0.00 0.00 -0.25 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 98.7021 104.3649 141.4296 Red. masses -- 39.5027 34.2516 38.5081 Frc consts -- 0.2267 0.2198 0.4538 IR Inten -- 20.3352 0.0000 18.9238 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.20 0.00 0.00 0.00 0.44 -0.04 -0.21 0.00 2 13 -0.29 0.20 0.00 0.00 0.00 -0.44 -0.04 -0.21 0.00 3 17 -0.29 0.15 0.00 0.45 0.28 0.00 0.26 0.49 0.00 4 17 -0.29 0.15 0.00 -0.45 -0.28 0.00 0.26 0.49 0.00 5 17 0.34 0.28 0.00 0.00 0.00 -0.02 0.25 -0.19 0.00 6 35 0.08 -0.26 0.00 0.00 0.00 -0.16 -0.21 -0.06 0.00 7 17 0.34 0.28 0.00 0.00 0.00 0.02 0.25 -0.19 0.00 8 35 0.08 -0.26 0.00 0.00 0.00 0.16 -0.21 -0.06 0.00 10 11 12 A A A Frequencies -- 178.3540 297.7393 314.4689 Red. masses -- 35.2227 38.8298 38.0577 Frc consts -- 0.6601 2.0281 2.2174 IR Inten -- 0.0000 22.7985 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.33 -0.29 0.00 0.01 0.20 0.00 0.12 0.14 0.00 2 13 -0.33 0.29 0.00 0.01 0.20 0.00 -0.12 -0.14 0.00 3 17 0.00 0.00 0.35 0.46 -0.22 0.00 0.00 0.00 0.58 4 17 0.00 0.00 -0.35 0.46 -0.22 0.00 0.00 0.00 -0.58 5 17 -0.04 -0.39 0.00 -0.07 0.38 0.00 -0.05 0.30 0.00 6 35 0.11 0.16 0.00 -0.18 -0.14 0.00 -0.16 -0.12 0.00 7 17 0.04 0.39 0.00 -0.07 0.38 0.00 0.05 -0.30 0.00 8 35 -0.11 -0.16 0.00 -0.18 -0.14 0.00 0.16 0.12 0.00 13 14 15 A A A Frequencies -- 322.0373 417.6969 455.6401 Red. masses -- 31.1722 29.6588 30.2830 Frc consts -- 1.9047 3.0488 3.7042 IR Inten -- 0.0000 126.9813 404.3881 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.49 0.00 0.00 0.58 0.64 -0.01 0.00 2 13 0.00 0.00 0.49 0.00 0.00 0.58 0.64 -0.01 0.00 3 17 0.47 -0.19 0.00 0.00 0.00 -0.41 -0.23 0.08 0.00 4 17 -0.47 0.19 0.00 0.00 0.00 -0.41 -0.23 0.08 0.00 5 17 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.01 0.12 0.00 6 35 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.11 -0.09 0.00 7 17 0.00 0.00 0.04 0.00 0.00 -0.01 -0.01 0.12 0.00 8 35 0.00 0.00 0.02 0.00 0.00 -0.01 -0.11 -0.09 0.00 16 17 18 A A A Frequencies -- 497.6983 617.6509 623.1075 Red. masses -- 29.7750 29.4828 29.4548 Frc consts -- 4.3454 6.6268 6.7380 IR Inten -- 0.0000 0.0000 252.0870 Atom AN X Y Z X Y Z X Y Z 1 13 0.65 0.05 0.00 -0.02 0.60 0.00 0.07 0.60 0.00 2 13 -0.65 -0.05 0.00 0.02 -0.60 0.00 0.07 0.60 0.00 3 17 0.00 0.00 -0.24 0.00 0.00 0.05 0.02 -0.02 0.00 4 17 0.00 0.00 0.24 0.00 0.00 -0.05 0.02 -0.02 0.00 5 17 -0.01 0.04 0.00 0.04 -0.37 0.00 0.04 -0.36 0.00 6 35 -0.11 -0.08 0.00 -0.04 -0.03 0.00 -0.05 -0.04 0.00 7 17 0.01 -0.04 0.00 -0.04 0.37 0.00 0.04 -0.36 0.00 8 35 0.11 0.08 0.00 0.04 0.03 0.00 -0.05 -0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.329097971.400149542.17491 X 0.99968 -0.02524 -0.00003 Y 0.02524 0.99968 -0.00013 Z 0.00003 0.00012 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01087 0.00908 Rotational constants (GHZ): 0.62376 0.22640 0.18913 1 imaginary frequencies ignored. Zero-point vibrational energy 26268.6 (Joules/Mol) 6.27836 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 2.03 87.84 106.41 133.07 135.20 (Kelvin) 142.01 150.16 203.49 256.61 428.38 452.45 463.34 600.97 655.56 716.08 888.66 896.51 Zero-point correction= 0.010005 (Hartree/Particle) Thermal correction to Energy= 0.021883 Thermal correction to Enthalpy= 0.022827 Thermal correction to Gibbs Free Energy= -0.036085 Sum of electronic and zero-point Energies= -7469.109212 Sum of electronic and thermal Energies= -7469.097334 Sum of electronic and thermal Enthalpies= -7469.096390 Sum of electronic and thermal Free Energies= -7469.155302 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.732 34.441 123.992 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 11.954 28.479 46.772 Vibration 1 0.592 1.987 11.898 Vibration 2 0.597 1.973 4.423 Vibration 3 0.599 1.966 4.045 Vibration 4 0.602 1.955 3.607 Vibration 5 0.603 1.953 3.576 Vibration 6 0.604 1.950 3.480 Vibration 7 0.605 1.946 3.371 Vibration 8 0.615 1.912 2.784 Vibration 9 0.629 1.869 2.346 Vibration 10 0.691 1.678 1.430 Vibration 11 0.702 1.646 1.339 Vibration 12 0.707 1.631 1.300 Vibration 13 0.781 1.432 0.900 Vibration 14 0.814 1.348 0.779 Vibration 15 0.853 1.255 0.664 Vibration 16 0.977 0.995 0.420 Q Log10(Q) Ln(Q) Total Bot 0.396278D+17 16.598000 38.218308 Total V=0 0.158512D+22 21.200063 48.814949 Vib (Bot) 0.287870D+02 1.459196 3.359923 Vib (Bot) 1 0.146562D+03 2.166022 4.987451 Vib (Bot) 2 0.338188D+01 0.529159 1.218433 Vib (Bot) 3 0.278714D+01 0.445159 1.025017 Vib (Bot) 4 0.222205D+01 0.346754 0.798432 Vib (Bot) 5 0.218641D+01 0.339731 0.782259 Vib (Bot) 6 0.207978D+01 0.318018 0.732263 Vib (Bot) 7 0.196475D+01 0.293307 0.675365 Vib (Bot) 8 0.143716D+01 0.157505 0.362669 Vib (Bot) 9 0.112677D+01 0.051836 0.119357 Vib (Bot) 10 0.639546D+00 -0.194128 -0.446996 Vib (Bot) 11 0.599741D+00 -0.222036 -0.511257 Vib (Bot) 12 0.583017D+00 -0.234319 -0.539539 Vib (Bot) 13 0.421114D+00 -0.375600 -0.864852 Vib (Bot) 14 0.374638D+00 -0.426389 -0.981796 Vib (Bot) 15 0.330900D+00 -0.480303 -1.105938 Vib (Bot) 16 0.237356D+00 -0.624600 -1.438194 Vib (V=0) 0.115149D+07 6.061259 13.956564 Vib (V=0) 1 0.147063D+03 2.167504 4.990862 Vib (V=0) 2 0.391865D+01 0.593136 1.365746 Vib (V=0) 3 0.333164D+01 0.522657 1.203463 Vib (V=0) 4 0.277761D+01 0.443672 1.021592 Vib (V=0) 5 0.274285D+01 0.438202 1.008997 Vib (V=0) 6 0.263904D+01 0.421446 0.970415 Vib (V=0) 7 0.252737D+01 0.402669 0.927181 Vib (V=0) 8 0.202165D+01 0.305707 0.703916 Vib (V=0) 9 0.173273D+01 0.238730 0.549696 Vib (V=0) 10 0.131180D+01 0.117868 0.271400 Vib (V=0) 11 0.128083D+01 0.107490 0.247505 Vib (V=0) 12 0.126806D+01 0.103138 0.237484 Vib (V=0) 13 0.115371D+01 0.062097 0.142983 Vib (V=0) 14 0.112478D+01 0.051069 0.117590 Vib (V=0) 15 0.109958D+01 0.041226 0.094927 Vib (V=0) 16 0.105348D+01 0.022625 0.052097 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531051D+07 6.725136 15.485199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.020670536 -0.010180660 -0.000001624 2 13 0.020670847 0.010180357 0.000001606 3 17 -0.000000964 -0.000002540 0.021667719 4 17 0.000000835 0.000002698 -0.021667720 5 17 -0.002651601 0.027535158 0.000003440 6 35 -0.002923901 -0.004672910 -0.000000746 7 17 0.002651627 -0.027534867 -0.000003434 8 35 0.002923693 0.004672764 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.027535158 RMS 0.012233841 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 --- -0.00456 0.00000 0.00775 0.00910 0.01092 Eigenvalues --- 0.01389 0.01622 0.01637 0.02995 0.04435 Eigenvalues --- 0.12462 0.13756 0.15391 0.19870 0.26863 Eigenvalues --- 0.31443 0.43974 0.44732 Eigenvalue 1 is -4.56D-03 should be greater than 0.000000 Eigenvector: X5 X7 Y4 Y3 Y8 1 0.49533 0.49533 -0.34113 -0.34113 0.24638 Y6 X6 X8 X3 X4 1 0.24638 -0.24175 -0.24175 -0.12964 -0.12964 Quadratic step=4.969D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.136D-02. Angle between NR and scaled steps= 21.77 degrees. Angle between quadratic step and forces= 27.86 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000657 0.000000 0.000657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.84244 -0.02067 0.00000 -0.11183 -0.11338 -2.95582 Y1 1.15192 -0.01018 0.00000 0.02976 0.02588 1.17780 Z1 0.00005 0.00000 0.00000 0.00000 0.00000 0.00006 X2 2.84244 0.02067 0.00000 0.11183 0.11338 2.95582 Y2 -1.15192 0.01018 0.00000 -0.02976 -0.02588 -1.17780 Z2 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00006 X3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00010 Y3 -0.00039 0.00000 0.00000 -0.00001 -0.00001 -0.00040 Z3 3.07494 0.02167 0.00000 0.06915 0.06915 3.14408 X4 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 Y4 0.00039 0.00000 0.00000 0.00001 0.00001 0.00039 Z4 -3.07494 -0.02167 0.00000 -0.06915 -0.06915 -3.14408 X5 -3.30219 -0.00265 0.00000 -0.00796 -0.01482 -3.31702 Y5 5.08146 0.02754 0.00000 0.14585 0.14150 5.22296 Z5 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 X6 -6.22092 -0.00292 0.00000 -0.04779 -0.04573 -6.26666 Y6 -1.50563 -0.00467 0.00000 -0.05666 -0.06490 -1.57053 Z6 -0.00037 0.00000 0.00000 -0.00001 -0.00001 -0.00038 X7 3.30219 0.00265 0.00000 0.00796 0.01483 3.31702 Y7 -5.08146 -0.02753 0.00000 -0.14585 -0.14150 -5.22296 Z7 -0.00054 0.00000 0.00000 -0.00002 -0.00002 -0.00056 X8 6.22092 0.00292 0.00000 0.04779 0.04573 6.26666 Y8 1.50563 0.00467 0.00000 0.05666 0.06490 1.57053 Z8 0.00037 0.00000 0.00000 0.00001 0.00001 0.00038 Item Value Threshold Converged? Maximum Force 0.027535 0.000450 NO RMS Force 0.012234 0.000300 NO Maximum Displacement 0.141499 0.001800 NO RMS Displacement 0.061136 0.001200 NO Predicted change in Energy=-9.805423D-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,-1.504156,0.609572,0.000029|Al,1.504156,-0.609571 ,-0.000029|Cl,-0.000049,-0.000206,1.627186|Cl,0.000049,0.000204,-1.627 186|Cl,-1.747446,2.688992,0.000286|Br,-3.29197,-0.796746,-0.000198|Cl, 1.747445,-2.688992,-0.000286|Br,3.291971,0.796747,0.000197||Version=EM 64W-G09RevD.01|State=1-A|HF=-7469.1192172|RMSD=7.950e-009|RMSF=1.223e- 002|ZeroPoint=0.0100052|Thermal=0.0218831|Dipole=-0.0000017,0.0000041, 0.0000005|DipoleDeriv=2.1843735,-0.0726614,0.0000188,-0.1103564,1.7644 891,0.0000614,0.0000143,0.0000627,1.2488151,2.1843733,-0.072661,0.0000 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01090,-0.00000921,-0.00577893,0.00628012,0.00124459,-0.00015230,-0.006 28073,-0.00124442,-0.00015287,0.,0.00000001,0.00057473,-0.00000004,-0. 00000004,0.00049683,-0.00000083,-0.00000089,0.00226788,0.00001211,0.00 000977,0.00630840||0.02067054,0.01018066,0.00000162,-0.02067085,-0.010 18036,-0.00000161,0.00000096,0.00000254,-0.02166772,-0.00000083,-0.000 00270,0.02166772,0.00265160,-0.02753516,-0.00000344,0.00292390,0.00467 291,0.00000075,-0.00265163,0.02753487,0.00000343,-0.00292369,-0.004672 76,-0.00000076|||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 12:27:01 2018.