Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2136. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\atrd16_isomer5_opt_d3h_1_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/lanl2dz 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=6,6=3,11=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; ---------------- BR2 bridging opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 1.8164 Br 0. 0. -1.8164 Cl -2.88378 1.91679 0. Cl -2.88378 -1.91679 0. Al -1.84383 0. 0. Al 1.84383 0. 0. Cl 2.88378 1.91679 0. Cl 2.88378 -1.91679 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.816396 2 35 0 0.000000 0.000000 -1.816396 3 17 0 -2.883775 1.916788 0.000000 4 17 0 -2.883775 -1.916788 0.000000 5 13 0 -1.843829 0.000000 0.000000 6 13 0 1.843829 0.000000 0.000000 7 17 0 2.883775 1.916788 0.000000 8 17 0 2.883775 -1.916788 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.632792 0.000000 3 Cl 3.910183 3.910183 0.000000 4 Cl 3.910183 3.910183 3.833576 0.000000 5 Al 2.588243 2.588243 2.180726 2.180726 0.000000 6 Al 2.588243 2.588243 5.101403 5.101403 3.687658 7 Cl 3.910183 3.910183 5.767550 6.925384 5.101403 8 Cl 3.910183 3.910183 6.925384 5.767550 5.101403 6 7 8 6 Al 0.000000 7 Cl 2.180726 0.000000 8 Cl 2.180726 3.833576 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.816396 2 35 0 0.000000 0.000000 -1.816396 3 17 0 -2.883775 1.916788 0.000000 4 17 0 -2.883775 -1.916788 0.000000 5 13 0 -1.843829 0.000000 0.000000 6 13 0 1.843829 0.000000 0.000000 7 17 0 2.883775 1.916788 0.000000 8 17 0 2.883775 -1.916788 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4884481 0.2716219 0.2706275 Standard basis: LANL2DZ (5D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 12 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7584531873 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.37D-02 NBF= 14 8 6 4 2 8 10 12 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 14 8 6 4 2 8 10 12 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B2U) (B3G) (AG) (B3U) (AU) (B1G) (B2G) (B1U) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3089412. 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) = -90.4623719608 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 3.7541 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3058468. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 8.00D-15 8.33D-09 XBig12= 1.27D+02 4.79D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.00D-15 8.33D-09 XBig12= 1.21D+01 9.93D-01. 12 vectors produced by pass 2 Test12= 8.00D-15 8.33D-09 XBig12= 1.35D-01 1.17D-01. 12 vectors produced by pass 3 Test12= 8.00D-15 8.33D-09 XBig12= 8.66D-04 6.05D-03. 12 vectors produced by pass 4 Test12= 8.00D-15 8.33D-09 XBig12= 2.99D-06 4.61D-04. 11 vectors produced by pass 5 Test12= 8.00D-15 8.33D-09 XBig12= 6.04D-09 1.93D-05. 4 vectors produced by pass 6 Test12= 8.00D-15 8.33D-09 XBig12= 1.25D-11 7.87D-07. 3 vectors produced by pass 7 Test12= 8.00D-15 8.33D-09 XBig12= 1.72D-14 3.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 78 with 12 vectors. Isotropic polarizability for W= 0.000000 106.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B2U) (B3G) (B1U) (AG) (B3U) (B2G) (AU) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (B2G) (AG) (B2U) (B1G) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (AG) (B3G) (B3U) (B1U) (B2U) (B2G) (AU) (B3G) (AG) (B3U) (B1G) (B2U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.86284 -0.84948 -0.84016 -0.83936 -0.83926 Alpha occ. eigenvalues -- -0.83569 -0.50767 -0.49289 -0.43890 -0.43265 Alpha occ. eigenvalues -- -0.42539 -0.41381 -0.41367 -0.38884 -0.37635 Alpha occ. eigenvalues -- -0.37573 -0.36421 -0.36326 -0.36141 -0.35753 Alpha occ. eigenvalues -- -0.35622 -0.35298 -0.35065 -0.34867 Alpha virt. eigenvalues -- -0.12501 -0.11600 -0.07114 -0.01821 -0.01434 Alpha virt. eigenvalues -- -0.01083 0.00869 0.01990 0.13820 0.15248 Alpha virt. eigenvalues -- 0.15819 0.17589 0.18778 0.20138 0.43046 Alpha virt. eigenvalues -- 0.44063 0.51496 0.54419 0.55538 0.58422 Alpha virt. eigenvalues -- 0.64498 0.67792 0.68562 0.69222 0.69335 Alpha virt. eigenvalues -- 0.70603 0.71498 0.72633 0.74114 0.76356 Alpha virt. eigenvalues -- 0.77445 0.79458 3.52554 6.13026 7.15442 Alpha virt. eigenvalues -- 7.26155 8.00836 9.00355 18.16651 19.44389 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B2U)--O (B1G)--O Eigenvalues -- -0.86284 -0.84948 -0.84016 -0.83936 -0.83926 1 1 Br 1S 0.14645 0.00000 0.12334 0.00000 0.00000 2 2S 0.38520 0.00000 0.33047 0.00000 0.00000 3 3PX 0.00000 -0.01065 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00449 0.00000 5 3PZ -0.04850 0.00000 -0.03427 0.00000 0.00000 6 4PX 0.00000 0.00142 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00201 0.00000 8 4PZ -0.03462 0.00000 -0.02640 0.00000 0.00000 9 2 Br 1S 0.14645 0.00000 0.12334 0.00000 0.00000 10 2S 0.38520 0.00000 0.33047 0.00000 0.00000 11 3PX 0.00000 -0.01065 0.00000 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00449 0.00000 13 3PZ 0.04850 0.00000 0.03427 0.00000 0.00000 14 4PX 0.00000 0.00142 0.00000 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00201 0.00000 16 4PZ 0.03462 0.00000 0.02640 0.00000 0.00000 17 3 Cl 1S 0.17041 0.28499 -0.22985 0.29322 0.29342 18 2S 0.11528 0.19877 -0.16426 0.20548 0.20865 19 3PX 0.01517 0.02117 -0.01416 0.02150 0.02142 20 3PY -0.02568 -0.03931 0.02934 -0.03535 -0.03535 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX 0.01220 0.01632 -0.01292 0.01483 0.01536 23 4PY -0.02016 -0.03152 0.02475 -0.02626 -0.02659 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S 0.17041 0.28499 -0.22985 -0.29322 -0.29342 26 2S 0.11528 0.19877 -0.16426 -0.20548 -0.20865 27 3PX 0.01517 0.02117 -0.01416 -0.02150 -0.02142 28 3PY 0.02568 0.03931 -0.02934 -0.03535 -0.03535 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.01220 0.01632 -0.01292 -0.01483 -0.01536 31 4PY 0.02016 0.03152 -0.02475 -0.02626 -0.02659 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5 Al 1S 0.09270 0.08393 -0.02787 0.00000 0.00000 34 2S 0.01446 0.01352 0.01072 0.00000 0.00000 35 3PX 0.01320 -0.02933 0.05247 0.00000 0.00000 36 3PY 0.00000 0.00000 0.00000 0.06722 0.06766 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00067 0.01723 -0.01162 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 -0.01102 -0.01911 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 6 Al 1S 0.09270 -0.08393 -0.02787 0.00000 0.00000 42 2S 0.01446 -0.01352 0.01072 0.00000 0.00000 43 3PX -0.01320 -0.02933 -0.05247 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.06722 -0.06766 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX -0.00067 0.01723 0.01162 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 -0.01102 0.01911 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.17041 -0.28499 -0.22985 0.29322 -0.29342 50 2S 0.11528 -0.19877 -0.16426 0.20548 -0.20865 51 3PX -0.01517 0.02117 0.01416 -0.02150 0.02142 52 3PY -0.02568 0.03931 0.02934 -0.03535 0.03535 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX -0.01220 0.01632 0.01292 -0.01483 0.01536 55 4PY -0.02016 0.03152 0.02475 -0.02626 0.02659 56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 8 Cl 1S 0.17041 -0.28499 -0.22985 -0.29322 0.29342 58 2S 0.11528 -0.19877 -0.16426 -0.20548 0.20865 59 3PX -0.01517 0.02117 0.01416 0.02150 -0.02142 60 3PY 0.02568 -0.03931 -0.02934 -0.03535 0.03535 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX -0.01220 0.01632 0.01292 0.01483 -0.01536 63 4PY 0.02016 -0.03152 -0.02475 -0.02626 0.02659 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (B1U)--O (B3U)--O (AG)--O (B2G)--O (AG)--O Eigenvalues -- -0.83569 -0.50767 -0.49289 -0.43890 -0.43265 1 1 Br 1S 0.20116 0.00000 -0.06778 0.00000 0.02580 2 2S 0.53761 0.00000 -0.22373 0.00000 0.07816 3 3PX 0.00000 -0.21309 0.00000 0.32591 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.04757 0.00000 -0.20198 0.00000 0.21404 6 4PX 0.00000 -0.12651 0.00000 0.28366 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ -0.04010 0.00000 -0.17135 0.00000 0.18881 9 2 Br 1S -0.20116 0.00000 -0.06778 0.00000 0.02580 10 2S -0.53761 0.00000 -0.22373 0.00000 0.07816 11 3PX 0.00000 -0.21309 0.00000 -0.32591 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ -0.04757 0.00000 0.20198 0.00000 -0.21404 14 4PX 0.00000 -0.12651 0.00000 -0.28366 0.00000 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ -0.04010 0.00000 0.17135 0.00000 -0.18881 17 3 Cl 1S 0.00000 -0.09234 -0.07914 0.00000 -0.06195 18 2S 0.00000 -0.10160 -0.08281 0.00000 -0.07388 19 3PX 0.00000 0.06627 0.06504 0.00000 0.02193 20 3PY 0.00000 -0.09689 -0.09486 0.00000 -0.17389 21 3PZ 0.00215 0.00000 0.00000 -0.07986 0.00000 22 4PX 0.00000 0.03912 0.05072 0.00000 0.02472 23 4PY 0.00000 -0.08052 -0.08901 0.00000 -0.15750 24 4PZ 0.00035 0.00000 0.00000 -0.07493 0.00000 25 4 Cl 1S 0.00000 -0.09234 -0.07914 0.00000 -0.06195 26 2S 0.00000 -0.10160 -0.08281 0.00000 -0.07388 27 3PX 0.00000 0.06627 0.06504 0.00000 0.02193 28 3PY 0.00000 0.09689 0.09486 0.00000 0.17389 29 3PZ 0.00215 0.00000 0.00000 -0.07986 0.00000 30 4PX 0.00000 0.03912 0.05072 0.00000 0.02472 31 4PY 0.00000 0.08052 0.08901 0.00000 0.15750 32 4PZ 0.00035 0.00000 0.00000 -0.07493 0.00000 33 5 Al 1S 0.00000 0.25412 0.22595 0.00000 0.07741 34 2S 0.00000 0.20424 0.11727 0.00000 0.05000 35 3PX 0.00000 0.03774 0.04366 0.00000 -0.17660 36 3PY 0.00000 0.00000 0.00000 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0.09234 -0.07914 0.00000 -0.06195 58 2S 0.00000 0.10160 -0.08281 0.00000 -0.07388 59 3PX 0.00000 0.06627 -0.06504 0.00000 -0.02193 60 3PY 0.00000 -0.09689 0.09486 0.00000 0.17389 61 3PZ 0.00215 0.00000 0.00000 0.07986 0.00000 62 4PX 0.00000 0.03912 -0.05072 0.00000 -0.02472 63 4PY 0.00000 -0.08052 0.08901 0.00000 0.15750 64 4PZ 0.00035 0.00000 0.00000 0.07493 0.00000 11 12 13 14 15 (B2U)--O (B1G)--O (B3U)--O (B1U)--O (B2U)--O Eigenvalues -- -0.42539 -0.41381 -0.41367 -0.38884 -0.37635 1 1 Br 1S 0.00000 0.00000 0.00000 0.03152 0.00000 2 2S 0.00000 0.00000 0.00000 0.10029 0.00000 3 3PX 0.00000 0.00000 0.23193 0.00000 0.00000 4 3PY 0.16988 0.00000 0.00000 0.00000 0.30646 5 3PZ 0.00000 0.00000 0.00000 0.31952 0.00000 6 4PX 0.00000 0.00000 0.20103 0.00000 0.00000 7 4PY 0.15330 0.00000 0.00000 0.00000 0.26767 8 4PZ 0.00000 0.00000 0.00000 0.29351 0.00000 9 2 Br 1S 0.00000 0.00000 0.00000 -0.03152 0.00000 10 2S 0.00000 0.00000 0.00000 -0.10029 0.00000 11 3PX 0.00000 0.00000 0.23193 0.00000 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0.00011 0.00000 63 4PY 0.00000 -0.00047 0.00000 0.00000 -0.00736 64 4PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.59595 57 8 Cl 1S 0.00000 0.73204 58 2S 0.00000 0.45672 0.40876 59 3PX 0.00000 0.00000 0.00000 0.51492 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45352 61 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.33195 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.27801 64 4PZ -0.00064 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.53601 62 4PX 0.00000 0.53000 63 4PY 0.00000 0.00000 0.42398 64 4PZ 0.35995 0.00000 0.00000 0.59595 Gross orbital populations: 1 1 1 Br 1S 0.48706 2 2S 1.50057 3 3PX 0.85073 4 3PY 1.01132 5 3PZ 0.88722 6 4PX 0.75355 7 4PY 0.92980 8 4PZ 0.82795 9 2 Br 1S 0.48706 10 2S 1.50057 11 3PX 0.85073 12 3PY 1.01132 13 3PZ 0.88722 14 4PX 0.75355 15 4PY 0.92980 16 4PZ 0.82795 17 3 Cl 1S 1.17563 18 2S 0.81251 19 3PX 0.87604 20 3PY 0.79085 21 3PZ 0.90838 22 4PX 0.92636 23 4PY 0.82502 24 4PZ 0.99560 25 4 Cl 1S 1.17563 26 2S 0.81251 27 3PX 0.87604 28 3PY 0.79085 29 3PZ 0.90838 30 4PX 0.92636 31 4PY 0.82502 32 4PZ 0.99560 33 5 Al 1S 0.59948 34 2S 0.27262 35 3PX 0.34487 36 3PY 0.43640 37 3PZ 0.27806 38 4PX 0.07525 39 4PY 0.03537 40 4PZ 0.08899 41 6 Al 1S 0.59948 42 2S 0.27262 43 3PX 0.34487 44 3PY 0.43640 45 3PZ 0.27806 46 4PX 0.07525 47 4PY 0.03537 48 4PZ 0.08899 49 7 Cl 1S 1.17563 50 2S 0.81251 51 3PX 0.87604 52 3PY 0.79085 53 3PZ 0.90838 54 4PX 0.92636 55 4PY 0.82502 56 4PZ 0.99560 57 8 Cl 1S 1.17563 58 2S 0.81251 59 3PX 0.87604 60 3PY 0.79085 61 3PZ 0.90838 62 4PX 0.92636 63 4PY 0.82502 64 4PZ 0.99560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 7.070451 -0.051148 -0.015811 -0.015811 0.146076 0.146076 2 Br -0.051148 7.070451 -0.015811 -0.015811 0.146076 0.146076 3 Cl -0.015811 -0.015811 7.048422 -0.011800 0.308153 -0.002778 4 Cl -0.015811 -0.015811 -0.011800 7.048422 0.308153 -0.002778 5 Al 0.146076 0.146076 0.308153 0.308153 1.305392 -0.077264 6 Al 0.146076 0.146076 -0.002778 -0.002778 -0.077264 1.305392 7 Cl -0.015811 -0.015811 0.000003 0.000000 -0.002778 0.308153 8 Cl -0.015811 -0.015811 0.000000 0.000003 -0.002778 0.308153 7 8 1 Br -0.015811 -0.015811 2 Br -0.015811 -0.015811 3 Cl 0.000003 0.000000 4 Cl 0.000000 0.000003 5 Al -0.002778 -0.002778 6 Al 0.308153 0.308153 7 Cl 7.048422 -0.011800 8 Cl -0.011800 7.048422 Mulliken charges: 1 1 Br -0.248211 2 Br -0.248211 3 Cl -0.310379 4 Cl -0.310379 5 Al 0.868970 6 Al 0.868970 7 Cl -0.310379 8 Cl -0.310379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.248211 2 Br -0.248211 3 Cl -0.310379 4 Cl -0.310379 5 Al 0.868970 6 Al 0.868970 7 Cl -0.310379 8 Cl -0.310379 APT charges: 1 1 Br -0.681654 2 Br -0.681654 3 Cl -0.531486 4 Cl -0.531486 5 Al 1.744626 6 Al 1.744626 7 Cl -0.531486 8 Cl -0.531486 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.681654 2 Br -0.681654 3 Cl -0.531486 4 Cl -0.531486 5 Al 1.744626 6 Al 1.744626 7 Cl -0.531486 8 Cl -0.531486 Electronic spatial extent (au): = 1689.0396 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= -117.7705 YY= -118.6292 ZZ= -103.0155 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6321 YY= -5.4908 ZZ= 10.1229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3236.9702 YYYY= -1261.1557 ZZZZ= -765.5059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -833.4511 XXZZ= -604.3072 YYZZ= -333.0638 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377584531873D+02 E-N=-4.542876483497D+02 KE= 3.284630300415D+01 Symmetry AG KE= 5.912221761962D+00 Symmetry B1G KE= 4.481347597772D+00 Symmetry B2G KE= 2.836370421076D+00 Symmetry B3G KE= 3.081250404571D+00 Symmetry AU KE= 1.744375193363D+00 Symmetry B1U KE= 3.922217411395D+00 Symmetry B2U KE= 5.729806595302D+00 Symmetry B3U KE= 5.138713618707D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.862839 0.420456 2 (B3U)--O -0.849484 0.513321 3 (AG)--O -0.840161 0.517210 4 (B2U)--O -0.839358 0.548584 5 (B1G)--O -0.839256 0.550526 6 (B1U)--O -0.835692 0.476011 7 (B3U)--O -0.507673 0.491234 8 (AG)--O -0.492885 0.522874 9 (B2G)--O -0.438899 0.568915 10 (AG)--O -0.432652 0.665863 11 (B2U)--O -0.425391 0.704298 12 (B1G)--O -0.413812 0.806207 13 (B3U)--O -0.413670 0.727533 14 (B1U)--O -0.388840 0.695440 15 (B2U)--O -0.376353 0.732874 16 (B3G)--O -0.375726 0.679346 17 (B1U)--O -0.364208 0.789658 18 (AG)--O -0.363256 0.829707 19 (B3U)--O -0.361407 0.837269 20 (B2G)--O -0.357527 0.849270 21 (AU)--O -0.356221 0.872188 22 (B1G)--O -0.352985 0.883941 23 (B3G)--O -0.350648 0.861279 24 (B2U)--O -0.348673 0.879147 25 (AG)--V -0.125011 0.801343 26 (B3U)--V -0.116001 0.840245 27 (B1U)--V -0.071144 0.609367 28 (B3U)--V -0.018206 0.643134 29 (B2G)--V -0.014337 0.743054 30 (AG)--V -0.010825 0.696078 31 (B2U)--V 0.008690 0.619359 32 (B1G)--V 0.019899 0.631974 33 (B2G)--V 0.138199 0.467220 34 (B3U)--V 0.152480 0.582630 35 (B1U)--V 0.158191 0.578869 36 (B2U)--V 0.175885 0.776473 37 (AG)--V 0.187777 0.681914 38 (B1G)--V 0.201383 0.735952 39 (AG)--V 0.430461 1.143838 40 (B3G)--V 0.440633 1.205874 41 (B3U)--V 0.514957 1.265509 42 (B1U)--V 0.544194 1.249728 43 (B2U)--V 0.555375 1.241162 44 (B2G)--V 0.584223 1.341915 45 (AU)--V 0.644975 1.637395 46 (B3G)--V 0.677917 1.629322 47 (AG)--V 0.685623 1.610975 48 (B3U)--V 0.692220 1.601499 49 (B1G)--V 0.693354 1.640776 50 (B2U)--V 0.706032 1.656185 51 (B1G)--V 0.714980 1.671238 52 (B2U)--V 0.726327 1.675658 53 (AG)--V 0.741141 1.698624 54 (B1U)--V 0.763559 1.693038 55 (B3U)--V 0.774449 1.715691 56 (B2G)--V 0.794584 1.683119 57 (AG)--V 3.525540 1.244280 58 (B3U)--V 6.130265 2.071264 59 (AG)--V 7.154419 2.760654 60 (B2U)--V 7.261547 2.771690 61 (B1G)--V 8.008356 2.958803 62 (B3U)--V 9.003547 2.640244 63 (B1U)--V 18.166506 4.296093 64 (AG)--V 19.443886 4.403916 Total kinetic energy from orbitals= 3.284630300415D+01 Exact polarizability: 130.839 0.000 106.739 0.000 0.000 82.387 Approx polarizability: 161.820 0.000 158.663 0.000 0.000 120.336 ******************************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: BR2 bridging opt Storage needed: 12574 in NPA, 16648 in NBO ( 805306000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.88394 -0.77239 2 Br 1 S Ryd( 5S) 0.00006 18.54026 3 Br 1 px Val( 4p) 1.69926 -0.37054 4 Br 1 px Ryd( 5p) 0.00040 1.08969 5 Br 1 py Val( 4p) 1.95470 -0.36562 6 Br 1 py Ryd( 5p) 0.00028 0.55450 7 Br 1 pz Val( 4p) 1.79631 -0.38346 8 Br 1 pz Ryd( 5p) 0.00018 0.58789 9 Br 2 S Val( 4S) 1.88394 -0.77239 10 Br 2 S Ryd( 5S) 0.00006 18.54026 11 Br 2 px Val( 4p) 1.69926 -0.37054 12 Br 2 px Ryd( 5p) 0.00040 1.08969 13 Br 2 py Val( 4p) 1.95470 -0.36562 14 Br 2 py Ryd( 5p) 0.00028 0.55450 15 Br 2 pz Val( 4p) 1.79631 -0.38346 16 Br 2 pz Ryd( 5p) 0.00018 0.58789 17 Cl 3 S Val( 3S) 1.90158 -0.77083 18 Cl 3 S Ryd( 4S) 0.00008 7.25387 19 Cl 3 px Val( 3p) 1.87532 -0.35132 20 Cl 3 px Ryd( 4p) 0.00013 0.92685 21 Cl 3 py Val( 3p) 1.76351 -0.36630 22 Cl 3 py Ryd( 4p) 0.00027 0.88805 23 Cl 3 pz Val( 3p) 1.92190 -0.34955 24 Cl 3 pz Ryd( 4p) 0.00012 0.71006 25 Cl 4 S Val( 3S) 1.90158 -0.77083 26 Cl 4 S Ryd( 4S) 0.00008 7.25387 27 Cl 4 px Val( 3p) 1.87532 -0.35132 28 Cl 4 px Ryd( 4p) 0.00013 0.92685 29 Cl 4 py Val( 3p) 1.76351 -0.36630 30 Cl 4 py Ryd( 4p) 0.00027 0.88805 31 Cl 4 pz Val( 3p) 1.92190 -0.34955 32 Cl 4 pz Ryd( 4p) 0.00012 0.71006 33 Al 5 S Val( 3S) 0.71485 -0.21504 34 Al 5 S Ryd( 4S) 0.00061 4.32276 35 Al 5 px Val( 3p) 0.34257 -0.06104 36 Al 5 px Ryd( 4p) 0.00738 0.26581 37 Al 5 py Val( 3p) 0.32640 0.00642 38 Al 5 py Ryd( 4p) 0.01265 0.25980 39 Al 5 pz Val( 3p) 0.32906 -0.10102 40 Al 5 pz Ryd( 4p) 0.00552 0.19958 41 Al 6 S Val( 3S) 0.71485 -0.21504 42 Al 6 S Ryd( 4S) 0.00061 4.32276 43 Al 6 px Val( 3p) 0.34257 -0.06104 44 Al 6 px Ryd( 4p) 0.00738 0.26581 45 Al 6 py Val( 3p) 0.32640 0.00642 46 Al 6 py Ryd( 4p) 0.01265 0.25980 47 Al 6 pz Val( 3p) 0.32906 -0.10102 48 Al 6 pz Ryd( 4p) 0.00552 0.19958 49 Cl 7 S Val( 3S) 1.90158 -0.77083 50 Cl 7 S Ryd( 4S) 0.00008 7.25387 51 Cl 7 px Val( 3p) 1.87532 -0.35132 52 Cl 7 px Ryd( 4p) 0.00013 0.92685 53 Cl 7 py Val( 3p) 1.76351 -0.36630 54 Cl 7 py Ryd( 4p) 0.00027 0.88805 55 Cl 7 pz Val( 3p) 1.92190 -0.34955 56 Cl 7 pz Ryd( 4p) 0.00012 0.71006 57 Cl 8 S Val( 3S) 1.90158 -0.77083 58 Cl 8 S Ryd( 4S) 0.00008 7.25387 59 Cl 8 px Val( 3p) 1.87532 -0.35132 60 Cl 8 px Ryd( 4p) 0.00013 0.92685 61 Cl 8 py Val( 3p) 1.76351 -0.36630 62 Cl 8 py Ryd( 4p) 0.00027 0.88805 63 Cl 8 pz Val( 3p) 1.92190 -0.34955 64 Cl 8 pz Ryd( 4p) 0.00012 0.71006 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.33514 28.00000 7.33421 0.00093 35.33514 Br 2 -0.33514 28.00000 7.33421 0.00093 35.33514 Cl 3 -0.46291 10.00000 7.46231 0.00060 17.46291 Cl 4 -0.46291 10.00000 7.46231 0.00060 17.46291 Al 5 1.26096 10.00000 1.71289 0.02615 11.73904 Al 6 1.26096 10.00000 1.71289 0.02615 11.73904 Cl 7 -0.46291 10.00000 7.46231 0.00060 17.46291 Cl 8 -0.46291 10.00000 7.46231 0.00060 17.46291 ======================================================================= * Total * 0.00000 116.00000 47.94344 0.05656 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94344 ( 99.8822% of 48) Natural Minimal Basis 163.94344 ( 99.9655% of 164) Natural Rydberg Basis 0.05656 ( 0.0345% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.88)4p( 5.45) Br 2 [core]4S( 1.88)4p( 5.45) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Al 5 [core]3S( 0.71)3p( 1.00)4p( 0.03) Al 6 [core]3S( 0.71)3p( 1.00)4p( 0.03) Cl 7 [core]3S( 1.90)3p( 5.56) Cl 8 [core]3S( 1.90)3p( 5.56) 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) 1.90 162.87685 1.12315 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.87685 ( 97.660% of 48) ================== ============================ Total Lewis 162.87685 ( 99.315% of 164) ----------------------------------------------------- Valence non-Lewis 1.05979 ( 0.646% of 164) Rydberg non-Lewis 0.06336 ( 0.039% of 164) ================== ============================ Total non-Lewis 1.12315 ( 0.685% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95588) BD ( 1)Br 1 -Al 5 ( 85.64%) 0.9254*Br 1 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 ( 14.36%) 0.3789*Al 5 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 2. (1.95588) BD ( 1)Br 1 -Al 6 ( 85.64%) 0.9254*Br 1 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 ( 14.36%) 0.3789*Al 6 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 3. (1.95588) BD ( 1)Br 2 -Al 5 ( 85.64%) 0.9254*Br 2 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 0.7071 -0.0001 0.0000 0.0000 -0.5722 -0.0012 ( 14.36%) 0.3789*Al 5 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 -0.5577 -0.0132 0.0000 0.0000 0.7056 0.0463 4. (1.95588) BD ( 1)Br 2 -Al 6 ( 85.64%) 0.9254*Br 2 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 0.7071 -0.0001 0.0000 0.0000 0.5722 0.0012 ( 14.36%) 0.3789*Al 6 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 -0.5577 -0.0132 0.0000 0.0000 -0.7056 -0.0463 5. (1.96599) BD ( 1)Cl 3 -Al 5 ( 82.19%) 0.9066*Cl 3 s( 22.22%)p 3.50( 77.78%) -0.4714 -0.0004 -0.4328 -0.0048 0.7684 0.0072 0.0000 0.0000 ( 17.81%) 0.4221*Al 5 s( 31.09%)p 2.22( 68.91%) -0.5575 -0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 6. (1.96599) BD ( 1)Cl 4 -Al 5 ( 82.19%) 0.9066*Cl 4 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 0.4328 0.0048 0.7684 0.0072 0.0000 0.0000 ( 17.81%) 0.4221*Al 5 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 -0.7037 -0.0697 0.0000 0.0000 7. (1.96599) BD ( 1)Al 6 -Cl 7 ( 17.81%) 0.4221*Al 6 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 7 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 -0.4328 -0.0048 -0.7684 -0.0072 0.0000 0.0000 8. (1.96599) BD ( 1)Al 6 -Cl 8 ( 17.81%) 0.4221*Al 6 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 82.19%) 0.9066*Cl 8 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 -0.4328 -0.0048 0.7684 0.0072 0.0000 0.0000 9. (1.98116) LP ( 1)Br 1 s( 65.47%)p 0.53( 34.53%) 0.8091 0.0005 0.0000 0.0000 0.0000 0.0000 0.5876 -0.0036 10. (1.95472) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 11. (1.98116) LP ( 1)Br 2 s( 65.47%)p 0.53( 34.53%) 0.8091 0.0005 0.0000 0.0000 0.0000 0.0000 -0.5876 0.0036 12. (1.95472) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0036 0.0000 0.0000 13. (1.97844) LP ( 1)Cl 3 s( 77.59%)p 0.29( 22.41%) 0.8809 -0.0004 -0.1883 -0.0006 0.4344 -0.0003 0.0000 0.0000 14. (1.92904) LP ( 2)Cl 3 s( 0.19%)p99.99( 99.81%) 0.0433 -0.0004 -0.8816 0.0020 -0.4700 0.0015 0.0000 0.0000 15. (1.92193) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 16. (1.97844) LP ( 1)Cl 4 s( 77.59%)p 0.29( 22.41%) 0.8809 -0.0004 -0.1883 -0.0006 -0.4344 0.0003 0.0000 0.0000 17. (1.92904) LP ( 2)Cl 4 s( 0.19%)p99.99( 99.81%) 0.0433 -0.0004 -0.8816 0.0020 0.4700 -0.0015 0.0000 0.0000 18. (1.92193) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 19. (1.97844) LP ( 1)Cl 7 s( 77.59%)p 0.29( 22.41%) 0.8809 -0.0004 0.1883 0.0006 0.4344 -0.0003 0.0000 0.0000 20. (1.92904) LP ( 2)Cl 7 s( 0.19%)p99.99( 99.81%) 0.0433 -0.0004 0.8816 -0.0020 -0.4700 0.0015 0.0000 0.0000 21. (1.92193) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 22. (1.97844) LP ( 1)Cl 8 s( 77.59%)p 0.29( 22.41%) 0.8809 -0.0004 0.1883 0.0006 -0.4344 0.0003 0.0000 0.0000 23. (1.92904) LP ( 2)Cl 8 s( 0.19%)p99.99( 99.81%) 0.0433 -0.0004 0.8816 -0.0020 0.4700 -0.0015 0.0000 0.0000 24. (1.92193) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0036 25. (0.00040) RY*( 1)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00026) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 27. (0.00020) RY*( 3)Br 1 s( 22.31%)p 3.48( 77.69%) -0.0037 0.4724 0.0000 0.0000 0.0000 0.0000 -0.0008 -0.8814 28. (0.00002) RY*( 4)Br 1 s( 77.69%)p 0.29( 22.31%) 29. (0.00040) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 1.0000 0.0000 0.0000 0.0000 0.0000 30. (0.00026) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0036 1.0000 0.0000 0.0000 31. (0.00020) RY*( 3)Br 2 s( 22.31%)p 3.48( 77.69%) -0.0037 0.4724 0.0000 0.0000 0.0000 0.0000 0.0008 0.8814 32. (0.00002) RY*( 4)Br 2 s( 77.69%)p 0.29( 22.31%) 33. (0.00024) RY*( 1)Cl 3 s( 12.44%)p 7.04( 87.56%) 0.0038 0.3527 0.0035 -0.4676 -0.0060 0.8105 0.0000 0.0000 34. (0.00009) RY*( 2)Cl 3 s( 42.56%)p 1.35( 57.44%) 35. (0.00010) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 36. (0.00003) RY*( 4)Cl 3 s( 45.00%)p 1.22( 55.00%) 37. (0.00024) RY*( 1)Cl 4 s( 12.44%)p 7.04( 87.56%) 0.0038 0.3527 0.0035 -0.4676 0.0060 -0.8105 0.0000 0.0000 38. (0.00009) RY*( 2)Cl 4 s( 42.56%)p 1.35( 57.44%) 39. (0.00010) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 40. (0.00003) RY*( 4)Cl 4 s( 45.00%)p 1.22( 55.00%) 41. (0.01434) RY*( 1)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 42. (0.00815) RY*( 2)Al 5 s( 1.44%)p68.62( 98.56%) -0.0304 0.1159 0.0498 -0.9915 0.0000 0.0000 0.0000 0.0000 43. (0.00685) RY*( 3)Al 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 44. (0.00056) RY*( 4)Al 5 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9930 0.0151 0.1167 0.0000 0.0000 0.0000 0.0000 45. (0.01434) RY*( 1)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.0986 0.9951 0.0000 0.0000 46. (0.00815) RY*( 2)Al 6 s( 1.44%)p68.62( 98.56%) -0.0304 0.1159 -0.0498 0.9915 0.0000 0.0000 0.0000 0.0000 47. (0.00685) RY*( 3)Al 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0655 0.9979 48. (0.00056) RY*( 4)Al 6 s( 98.62%)p 0.01( 1.38%) 0.0054 0.9930 -0.0151 -0.1167 0.0000 0.0000 0.0000 0.0000 49. (0.00024) RY*( 1)Cl 7 s( 12.44%)p 7.04( 87.56%) 0.0038 0.3527 -0.0035 0.4676 -0.0060 0.8105 0.0000 0.0000 50. (0.00009) RY*( 2)Cl 7 s( 42.56%)p 1.35( 57.44%) 51. (0.00010) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 7 s( 45.00%)p 1.22( 55.00%) 53. (0.00024) RY*( 1)Cl 8 s( 12.44%)p 7.04( 87.56%) 0.0038 0.3527 -0.0035 0.4676 0.0060 -0.8105 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 8 s( 42.56%)p 1.35( 57.44%) 55. (0.00010) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 56. (0.00003) RY*( 4)Cl 8 s( 45.00%)p 1.22( 55.00%) 57. (0.16786) BD*( 1)Br 1 -Al 5 ( 14.36%) 0.3789*Br 1 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 -0.7071 0.0001 0.0000 0.0000 -0.5722 -0.0012 ( 85.64%) -0.9254*Al 5 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 0.5577 0.0132 0.0000 0.0000 0.7056 0.0463 58. (0.16786) BD*( 1)Br 1 -Al 6 ( 14.36%) 0.3789*Br 1 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 -0.7071 0.0001 0.0000 0.0000 0.5722 0.0012 ( 85.64%) -0.9254*Al 6 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 0.5577 0.0132 0.0000 0.0000 -0.7056 -0.0463 59. (0.16786) BD*( 1)Br 2 -Al 5 ( 14.36%) 0.3789*Br 2 s( 17.26%)p 4.79( 82.74%) 0.4155 0.0001 -0.7071 0.0001 0.0000 0.0000 0.5722 0.0012 ( 85.64%) -0.9254*Al 5 s( 18.88%)p 4.30( 81.12%) 0.4344 -0.0124 0.5577 0.0132 0.0000 0.0000 -0.7056 -0.0463 60. (0.16786) BD*( 1)Br 2 -Al 6 ( 14.36%) 0.3789*Br 2 s( 17.26%)p 4.79( 82.74%) -0.4155 -0.0001 -0.7071 0.0001 0.0000 0.0000 -0.5722 -0.0012 ( 85.64%) -0.9254*Al 6 s( 18.88%)p 4.30( 81.12%) -0.4344 0.0124 0.5577 0.0132 0.0000 0.0000 0.7056 0.0463 61. (0.09708) BD*( 1)Cl 3 -Al 5 ( 17.81%) 0.4221*Cl 3 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 0.4328 0.0048 -0.7684 -0.0072 0.0000 0.0000 ( 82.19%) -0.9066*Al 5 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 -0.4332 -0.0379 0.7037 0.0697 0.0000 0.0000 62. (0.09708) BD*( 1)Cl 4 -Al 5 ( 17.81%) 0.4221*Cl 4 s( 22.22%)p 3.50( 77.78%) -0.4714 -0.0004 -0.4328 -0.0048 -0.7684 -0.0072 0.0000 0.0000 ( 82.19%) -0.9066*Al 5 s( 31.09%)p 2.22( 68.91%) -0.5575 -0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 63. (0.09708) BD*( 1)Al 6 -Cl 7 ( 82.19%) 0.9066*Al 6 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 0.7037 0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 7 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 -0.4328 -0.0048 -0.7684 -0.0072 0.0000 0.0000 64. (0.09708) BD*( 1)Al 6 -Cl 8 ( 82.19%) 0.9066*Al 6 s( 31.09%)p 2.22( 68.91%) 0.5575 0.0080 0.4332 0.0379 -0.7037 -0.0697 0.0000 0.0000 ( 17.81%) -0.4221*Cl 8 s( 22.22%)p 3.50( 77.78%) 0.4714 0.0004 -0.4328 -0.0048 0.7684 0.0072 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)Br 1 -Al 5 134.6 180.0 129.0 180.0 5.5 37.2 0.0 8.2 2. BD ( 1)Br 1 -Al 6 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 3. BD ( 1)Br 2 -Al 5 45.4 180.0 51.0 180.0 5.5 142.8 0.0 8.2 4. BD ( 1)Br 2 -Al 6 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 5. BD ( 1)Cl 3 -Al 5 90.0 298.5 -- -- -- 90.0 121.3 2.9 6. BD ( 1)Cl 4 -Al 5 90.0 61.5 -- -- -- 90.0 238.7 2.9 7. BD ( 1)Al 6 -Cl 7 90.0 61.5 90.0 58.7 2.9 -- -- -- 8. BD ( 1)Al 6 -Cl 8 90.0 298.5 90.0 301.3 2.9 -- -- -- 9. LP ( 1)Br 1 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 1 -- -- 90.0 90.0 -- -- -- -- 11. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 2)Cl 3 -- -- 90.0 208.0 -- -- -- -- 15. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 2)Cl 4 -- -- 90.0 152.0 -- -- -- -- 18. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Cl 7 -- -- 90.0 332.0 -- -- -- -- 21. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Cl 8 -- -- 90.0 28.0 -- -- -- -- 24. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 57. BD*( 1)Br 1 -Al 5 134.6 180.0 129.0 180.0 5.5 37.2 0.0 8.2 58. BD*( 1)Br 1 -Al 6 134.6 0.0 129.0 0.0 5.5 37.2 180.0 8.2 59. BD*( 1)Br 2 -Al 5 45.4 180.0 51.0 180.0 5.5 142.8 0.0 8.2 60. BD*( 1)Br 2 -Al 6 45.4 0.0 51.0 0.0 5.5 142.8 180.0 8.2 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)Br 1 -Al 5 / 44. RY*( 4)Al 5 0.55 4.88 0.047 1. BD ( 1)Br 1 -Al 5 / 46. RY*( 2)Al 6 0.59 0.79 0.019 1. BD ( 1)Br 1 -Al 5 / 57. BD*( 1)Br 1 -Al 5 0.54 0.49 0.015 1. BD ( 1)Br 1 -Al 5 / 59. BD*( 1)Br 2 -Al 5 4.00 0.49 0.041 1. BD ( 1)Br 1 -Al 5 / 60. BD*( 1)Br 2 -Al 6 1.33 0.49 0.023 1. BD ( 1)Br 1 -Al 5 / 61. BD*( 1)Cl 3 -Al 5 2.32 0.59 0.034 1. BD ( 1)Br 1 -Al 5 / 62. BD*( 1)Cl 4 -Al 5 2.32 0.59 0.034 1. BD ( 1)Br 1 -Al 5 / 63. BD*( 1)Al 6 -Cl 7 0.68 0.59 0.018 1. BD ( 1)Br 1 -Al 5 / 64. BD*( 1)Al 6 -Cl 8 0.68 0.59 0.018 2. BD ( 1)Br 1 -Al 6 / 42. RY*( 2)Al 5 0.59 0.79 0.019 2. BD ( 1)Br 1 -Al 6 / 48. RY*( 4)Al 6 0.55 4.88 0.047 2. BD ( 1)Br 1 -Al 6 / 58. BD*( 1)Br 1 -Al 6 0.54 0.49 0.015 2. BD ( 1)Br 1 -Al 6 / 59. BD*( 1)Br 2 -Al 5 1.33 0.49 0.023 2. BD ( 1)Br 1 -Al 6 / 60. BD*( 1)Br 2 -Al 6 4.00 0.49 0.041 2. BD ( 1)Br 1 -Al 6 / 61. BD*( 1)Cl 3 -Al 5 0.68 0.59 0.018 2. BD ( 1)Br 1 -Al 6 / 62. BD*( 1)Cl 4 -Al 5 0.68 0.59 0.018 2. BD ( 1)Br 1 -Al 6 / 63. BD*( 1)Al 6 -Cl 7 2.32 0.59 0.034 2. BD ( 1)Br 1 -Al 6 / 64. BD*( 1)Al 6 -Cl 8 2.32 0.59 0.034 3. BD ( 1)Br 2 -Al 5 / 44. RY*( 4)Al 5 0.55 4.88 0.047 3. BD ( 1)Br 2 -Al 5 / 46. RY*( 2)Al 6 0.59 0.79 0.019 3. BD ( 1)Br 2 -Al 5 / 57. BD*( 1)Br 1 -Al 5 4.00 0.49 0.041 3. BD ( 1)Br 2 -Al 5 / 58. BD*( 1)Br 1 -Al 6 1.33 0.49 0.023 3. BD ( 1)Br 2 -Al 5 / 59. BD*( 1)Br 2 -Al 5 0.54 0.49 0.015 3. BD ( 1)Br 2 -Al 5 / 61. BD*( 1)Cl 3 -Al 5 2.32 0.59 0.034 3. BD ( 1)Br 2 -Al 5 / 62. BD*( 1)Cl 4 -Al 5 2.32 0.59 0.034 3. BD ( 1)Br 2 -Al 5 / 63. BD*( 1)Al 6 -Cl 7 0.68 0.59 0.018 3. BD ( 1)Br 2 -Al 5 / 64. BD*( 1)Al 6 -Cl 8 0.68 0.59 0.018 4. BD ( 1)Br 2 -Al 6 / 42. RY*( 2)Al 5 0.59 0.79 0.019 4. BD ( 1)Br 2 -Al 6 / 48. RY*( 4)Al 6 0.55 4.88 0.047 4. BD ( 1)Br 2 -Al 6 / 57. BD*( 1)Br 1 -Al 5 1.33 0.49 0.023 4. BD ( 1)Br 2 -Al 6 / 58. BD*( 1)Br 1 -Al 6 4.00 0.49 0.041 4. BD ( 1)Br 2 -Al 6 / 60. BD*( 1)Br 2 -Al 6 0.54 0.49 0.015 4. BD ( 1)Br 2 -Al 6 / 61. BD*( 1)Cl 3 -Al 5 0.68 0.59 0.018 4. BD ( 1)Br 2 -Al 6 / 62. BD*( 1)Cl 4 -Al 5 0.68 0.59 0.018 4. BD ( 1)Br 2 -Al 6 / 63. BD*( 1)Al 6 -Cl 7 2.32 0.59 0.034 4. BD ( 1)Br 2 -Al 6 / 64. BD*( 1)Al 6 -Cl 8 2.32 0.59 0.034 5. BD ( 1)Cl 3 -Al 5 / 44. RY*( 4)Al 5 0.53 4.94 0.046 5. BD ( 1)Cl 3 -Al 5 / 57. BD*( 1)Br 1 -Al 5 2.82 0.55 0.037 5. BD ( 1)Cl 3 -Al 5 / 59. BD*( 1)Br 2 -Al 5 2.82 0.55 0.037 5. BD ( 1)Cl 3 -Al 5 / 62. BD*( 1)Cl 4 -Al 5 2.42 0.66 0.036 6. BD ( 1)Cl 4 -Al 5 / 44. RY*( 4)Al 5 0.53 4.94 0.046 6. BD ( 1)Cl 4 -Al 5 / 57. BD*( 1)Br 1 -Al 5 2.82 0.55 0.037 6. BD ( 1)Cl 4 -Al 5 / 59. BD*( 1)Br 2 -Al 5 2.82 0.55 0.037 6. BD ( 1)Cl 4 -Al 5 / 61. BD*( 1)Cl 3 -Al 5 2.42 0.66 0.036 7. BD ( 1)Al 6 -Cl 7 / 48. RY*( 4)Al 6 0.53 4.94 0.046 7. BD ( 1)Al 6 -Cl 7 / 58. BD*( 1)Br 1 -Al 6 2.82 0.55 0.037 7. BD ( 1)Al 6 -Cl 7 / 60. BD*( 1)Br 2 -Al 6 2.82 0.55 0.037 7. BD ( 1)Al 6 -Cl 7 / 64. BD*( 1)Al 6 -Cl 8 2.42 0.66 0.036 8. BD ( 1)Al 6 -Cl 8 / 48. RY*( 4)Al 6 0.53 4.94 0.046 8. BD ( 1)Al 6 -Cl 8 / 58. BD*( 1)Br 1 -Al 6 2.82 0.55 0.037 8. BD ( 1)Al 6 -Cl 8 / 60. BD*( 1)Br 2 -Al 6 2.82 0.55 0.037 8. BD ( 1)Al 6 -Cl 8 / 63. BD*( 1)Al 6 -Cl 7 2.42 0.66 0.036 9. LP ( 1)Br 1 / 27. RY*( 3)Br 1 0.51 6.02 0.050 9. LP ( 1)Br 1 / 43. RY*( 3)Al 5 1.27 0.82 0.029 9. LP ( 1)Br 1 / 47. RY*( 3)Al 6 1.27 0.82 0.029 10. LP ( 2)Br 1 / 34. RY*( 2)Cl 3 0.54 3.77 0.041 10. LP ( 2)Br 1 / 38. RY*( 2)Cl 4 0.54 3.77 0.041 10. LP ( 2)Br 1 / 50. RY*( 2)Cl 7 0.54 3.77 0.041 10. LP ( 2)Br 1 / 54. RY*( 2)Cl 8 0.54 3.77 0.041 10. LP ( 2)Br 1 / 61. BD*( 1)Cl 3 -Al 5 3.58 0.42 0.035 10. LP ( 2)Br 1 / 62. BD*( 1)Cl 4 -Al 5 3.58 0.42 0.035 10. LP ( 2)Br 1 / 63. BD*( 1)Al 6 -Cl 7 3.58 0.42 0.035 10. LP ( 2)Br 1 / 64. BD*( 1)Al 6 -Cl 8 3.58 0.42 0.035 11. LP ( 1)Br 2 / 31. RY*( 3)Br 2 0.51 6.02 0.050 11. LP ( 1)Br 2 / 43. RY*( 3)Al 5 1.27 0.82 0.029 11. LP ( 1)Br 2 / 47. RY*( 3)Al 6 1.27 0.82 0.029 12. LP ( 2)Br 2 / 34. RY*( 2)Cl 3 0.54 3.77 0.041 12. LP ( 2)Br 2 / 38. RY*( 2)Cl 4 0.54 3.77 0.041 12. LP ( 2)Br 2 / 50. RY*( 2)Cl 7 0.54 3.77 0.041 12. LP ( 2)Br 2 / 54. RY*( 2)Cl 8 0.54 3.77 0.041 12. LP ( 2)Br 2 / 61. BD*( 1)Cl 3 -Al 5 3.58 0.42 0.035 12. LP ( 2)Br 2 / 62. BD*( 1)Cl 4 -Al 5 3.58 0.42 0.035 12. LP ( 2)Br 2 / 63. BD*( 1)Al 6 -Cl 7 3.58 0.42 0.035 12. LP ( 2)Br 2 / 64. BD*( 1)Al 6 -Cl 8 3.58 0.42 0.035 13. LP ( 1)Cl 3 / 38. RY*( 2)Cl 4 0.51 4.07 0.041 13. LP ( 1)Cl 3 / 41. RY*( 1)Al 5 3.45 0.93 0.051 13. LP ( 1)Cl 3 / 42. RY*( 2)Al 5 1.03 0.91 0.027 13. LP ( 1)Cl 3 / 44. RY*( 4)Al 5 0.73 5.00 0.054 13. LP ( 1)Cl 3 / 62. BD*( 1)Cl 4 -Al 5 1.38 0.72 0.029 14. LP ( 2)Cl 3 / 40. RY*( 4)Cl 4 0.70 3.58 0.045 14. LP ( 2)Cl 3 / 42. RY*( 2)Al 5 0.52 0.60 0.016 14. LP ( 2)Cl 3 / 57. BD*( 1)Br 1 -Al 5 4.98 0.30 0.035 14. LP ( 2)Cl 3 / 59. BD*( 1)Br 2 -Al 5 4.98 0.30 0.035 14. LP ( 2)Cl 3 / 62. BD*( 1)Cl 4 -Al 5 7.89 0.41 0.051 15. LP ( 3)Cl 3 / 57. BD*( 1)Br 1 -Al 5 7.46 0.30 0.043 15. LP ( 3)Cl 3 / 59. BD*( 1)Br 2 -Al 5 7.46 0.30 0.043 16. LP ( 1)Cl 4 / 34. RY*( 2)Cl 3 0.51 4.07 0.041 16. LP ( 1)Cl 4 / 41. RY*( 1)Al 5 3.45 0.93 0.051 16. LP ( 1)Cl 4 / 42. RY*( 2)Al 5 1.03 0.91 0.027 16. LP ( 1)Cl 4 / 44. RY*( 4)Al 5 0.73 5.00 0.054 16. LP ( 1)Cl 4 / 61. BD*( 1)Cl 3 -Al 5 1.38 0.72 0.029 17. LP ( 2)Cl 4 / 36. RY*( 4)Cl 3 0.70 3.58 0.045 17. LP ( 2)Cl 4 / 42. RY*( 2)Al 5 0.52 0.60 0.016 17. LP ( 2)Cl 4 / 57. BD*( 1)Br 1 -Al 5 4.98 0.30 0.035 17. LP ( 2)Cl 4 / 59. BD*( 1)Br 2 -Al 5 4.98 0.30 0.035 17. LP ( 2)Cl 4 / 61. BD*( 1)Cl 3 -Al 5 7.89 0.41 0.051 18. LP ( 3)Cl 4 / 57. BD*( 1)Br 1 -Al 5 7.46 0.30 0.043 18. LP ( 3)Cl 4 / 59. BD*( 1)Br 2 -Al 5 7.46 0.30 0.043 19. LP ( 1)Cl 7 / 45. RY*( 1)Al 6 3.45 0.93 0.051 19. LP ( 1)Cl 7 / 46. RY*( 2)Al 6 1.03 0.91 0.027 19. LP ( 1)Cl 7 / 48. RY*( 4)Al 6 0.73 5.00 0.054 19. LP ( 1)Cl 7 / 54. RY*( 2)Cl 8 0.51 4.07 0.041 19. LP ( 1)Cl 7 / 64. BD*( 1)Al 6 -Cl 8 1.38 0.72 0.029 20. LP ( 2)Cl 7 / 46. RY*( 2)Al 6 0.52 0.60 0.016 20. LP ( 2)Cl 7 / 56. RY*( 4)Cl 8 0.70 3.58 0.045 20. LP ( 2)Cl 7 / 58. BD*( 1)Br 1 -Al 6 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 60. BD*( 1)Br 2 -Al 6 4.98 0.30 0.035 20. LP ( 2)Cl 7 / 64. BD*( 1)Al 6 -Cl 8 7.89 0.41 0.051 21. LP ( 3)Cl 7 / 58. BD*( 1)Br 1 -Al 6 7.46 0.30 0.043 21. LP ( 3)Cl 7 / 60. BD*( 1)Br 2 -Al 6 7.46 0.30 0.043 22. LP ( 1)Cl 8 / 45. RY*( 1)Al 6 3.45 0.93 0.051 22. LP ( 1)Cl 8 / 46. RY*( 2)Al 6 1.03 0.91 0.027 22. LP ( 1)Cl 8 / 48. RY*( 4)Al 6 0.73 5.00 0.054 22. LP ( 1)Cl 8 / 50. RY*( 2)Cl 7 0.51 4.07 0.041 22. LP ( 1)Cl 8 / 63. BD*( 1)Al 6 -Cl 7 1.38 0.72 0.029 23. LP ( 2)Cl 8 / 46. RY*( 2)Al 6 0.52 0.60 0.016 23. LP ( 2)Cl 8 / 52. RY*( 4)Cl 7 0.70 3.58 0.045 23. LP ( 2)Cl 8 / 58. BD*( 1)Br 1 -Al 6 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 60. BD*( 1)Br 2 -Al 6 4.98 0.30 0.035 23. LP ( 2)Cl 8 / 63. BD*( 1)Al 6 -Cl 7 7.89 0.41 0.051 24. LP ( 3)Cl 8 / 58. BD*( 1)Br 1 -Al 6 7.46 0.30 0.043 24. LP ( 3)Cl 8 / 60. BD*( 1)Br 2 -Al 6 7.46 0.30 0.043 57. BD*( 1)Br 1 -Al 5 / 25. RY*( 1)Br 1 1.43 1.14 0.124 57. BD*( 1)Br 1 -Al 5 / 27. RY*( 3)Br 1 1.76 5.45 0.301 57. BD*( 1)Br 1 -Al 5 / 28. RY*( 4)Br 1 1.78 13.77 0.483 57. BD*( 1)Br 1 -Al 5 / 29. RY*( 1)Br 2 0.86 1.14 0.096 57. BD*( 1)Br 1 -Al 5 / 44. RY*( 4)Al 5 1.37 4.39 0.239 57. BD*( 1)Br 1 -Al 5 / 48. RY*( 4)Al 6 0.85 4.39 0.188 58. BD*( 1)Br 1 -Al 6 / 25. RY*( 1)Br 1 1.43 1.14 0.124 58. BD*( 1)Br 1 -Al 6 / 27. RY*( 3)Br 1 1.76 5.45 0.301 58. BD*( 1)Br 1 -Al 6 / 28. RY*( 4)Br 1 1.78 13.77 0.483 58. BD*( 1)Br 1 -Al 6 / 29. RY*( 1)Br 2 0.86 1.14 0.096 58. BD*( 1)Br 1 -Al 6 / 44. RY*( 4)Al 5 0.85 4.39 0.188 58. BD*( 1)Br 1 -Al 6 / 48. RY*( 4)Al 6 1.37 4.39 0.239 59. BD*( 1)Br 2 -Al 5 / 25. RY*( 1)Br 1 0.86 1.14 0.096 59. BD*( 1)Br 2 -Al 5 / 29. RY*( 1)Br 2 1.43 1.14 0.124 59. BD*( 1)Br 2 -Al 5 / 31. RY*( 3)Br 2 1.76 5.45 0.301 59. BD*( 1)Br 2 -Al 5 / 32. RY*( 4)Br 2 1.78 13.77 0.483 59. BD*( 1)Br 2 -Al 5 / 44. RY*( 4)Al 5 1.37 4.39 0.239 59. BD*( 1)Br 2 -Al 5 / 48. RY*( 4)Al 6 0.85 4.39 0.188 60. BD*( 1)Br 2 -Al 6 / 25. RY*( 1)Br 1 0.86 1.14 0.096 60. BD*( 1)Br 2 -Al 6 / 29. RY*( 1)Br 2 1.43 1.14 0.124 60. BD*( 1)Br 2 -Al 6 / 31. RY*( 3)Br 2 1.76 5.45 0.301 60. BD*( 1)Br 2 -Al 6 / 32. RY*( 4)Br 2 1.78 13.77 0.483 60. BD*( 1)Br 2 -Al 6 / 44. RY*( 4)Al 5 0.85 4.39 0.188 60. BD*( 1)Br 2 -Al 6 / 48. RY*( 4)Al 6 1.37 4.39 0.239 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 5 1.95588 -0.53360 59(g),61(g),62(g),60(v) 63(v),64(v),46(v),57(g) 44(g) 2. BD ( 1)Br 1 -Al 6 1.95588 -0.53360 60(g),63(g),64(g),59(v) 61(v),62(v),42(v),58(g) 48(g) 3. BD ( 1)Br 2 -Al 5 1.95588 -0.53360 57(g),61(g),62(g),58(v) 63(v),64(v),46(v),59(g) 44(g) 4. BD ( 1)Br 2 -Al 6 1.95588 -0.53360 58(g),63(g),64(g),57(v) 61(v),62(v),42(v),60(g) 48(g) 5. BD ( 1)Cl 3 -Al 5 1.96599 -0.60140 57(g),59(g),62(g),44(g) 6. BD ( 1)Cl 4 -Al 5 1.96599 -0.60140 57(g),59(g),61(g),44(g) 7. BD ( 1)Al 6 -Cl 7 1.96599 -0.60140 58(g),60(g),64(g),48(g) 8. BD ( 1)Al 6 -Cl 8 1.96599 -0.60140 58(g),60(g),63(g),48(g) 9. LP ( 1)Br 1 1.98116 -0.61967 43(v),47(v),27(g) 10. LP ( 2)Br 1 1.95472 -0.36558 61(v),62(v),63(v),64(v) 34(r),38(r),50(r),54(r) 11. LP ( 1)Br 2 1.98116 -0.61967 43(v),47(v),31(g) 12. LP ( 2)Br 2 1.95472 -0.36558 61(v),62(v),63(v),64(v) 34(r),38(r),50(r),54(r) 13. LP ( 1)Cl 3 1.97844 -0.66038 41(v),62(v),42(v),44(v) 61(g),38(r) 14. LP ( 2)Cl 3 1.92904 -0.34818 62(v),57(v),59(v),40(r) 42(v) 15. LP ( 3)Cl 3 1.92193 -0.34959 57(v),59(v) 16. LP ( 1)Cl 4 1.97844 -0.66038 41(v),61(v),42(v),44(v) 62(g),34(r) 17. LP ( 2)Cl 4 1.92904 -0.34818 61(v),57(v),59(v),36(r) 42(v) 18. LP ( 3)Cl 4 1.92193 -0.34959 57(v),59(v) 19. LP ( 1)Cl 7 1.97844 -0.66038 45(v),64(v),46(v),48(v) 63(g),54(r) 20. LP ( 2)Cl 7 1.92904 -0.34818 64(v),58(v),60(v),56(r) 46(v) 21. LP ( 3)Cl 7 1.92193 -0.34959 58(v),60(v) 22. LP ( 1)Cl 8 1.97844 -0.66038 45(v),63(v),46(v),48(v) 64(g),50(r) 23. LP ( 2)Cl 8 1.92904 -0.34818 63(v),58(v),60(v),52(r) 46(v) 24. LP ( 3)Cl 8 1.92193 -0.34959 58(v),60(v) 25. RY*( 1)Br 1 0.00040 1.08972 26. RY*( 2)Br 1 0.00026 0.55445 27. RY*( 3)Br 1 0.00020 5.40263 28. RY*( 4)Br 1 0.00002 13.72523 29. RY*( 1)Br 2 0.00040 1.08972 30. RY*( 2)Br 2 0.00026 0.55445 31. RY*( 3)Br 2 0.00020 5.40263 32. RY*( 4)Br 2 0.00002 13.72523 33. RY*( 1)Cl 3 0.00024 2.42738 34. RY*( 2)Cl 3 0.00009 3.40745 35. RY*( 3)Cl 3 0.00010 0.71010 36. RY*( 4)Cl 3 0.00003 3.23328 37. RY*( 1)Cl 4 0.00024 2.42738 38. RY*( 2)Cl 4 0.00009 3.40745 39. RY*( 3)Cl 4 0.00010 0.71010 40. RY*( 4)Cl 4 0.00003 3.23328 41. RY*( 1)Al 5 0.01434 0.26530 42. RY*( 2)Al 5 0.00815 0.25227 43. RY*( 3)Al 5 0.00685 0.20096 44. RY*( 4)Al 5 0.00056 4.34321 45. RY*( 1)Al 6 0.01434 0.26530 46. RY*( 2)Al 6 0.00815 0.25227 47. RY*( 3)Al 6 0.00685 0.20096 48. RY*( 4)Al 6 0.00056 4.34321 49. RY*( 1)Cl 7 0.00024 2.42738 50. RY*( 2)Cl 7 0.00009 3.40745 51. RY*( 3)Cl 7 0.00010 0.71010 52. RY*( 4)Cl 7 0.00003 3.23328 53. RY*( 1)Cl 8 0.00024 2.42738 54. RY*( 2)Cl 8 0.00009 3.40745 55. RY*( 3)Cl 8 0.00010 0.71010 56. RY*( 4)Cl 8 0.00003 3.23328 57. BD*( 1)Br 1 -Al 5 0.16786 -0.04692 59(g),58(g),60(v),28(g) 27(g),25(g),44(g),29(v) 48(v) 58. BD*( 1)Br 1 -Al 6 0.16786 -0.04692 60(g),57(g),59(v),28(g) 27(g),25(g),48(g),29(v) 44(v) 59. BD*( 1)Br 2 -Al 5 0.16786 -0.04692 57(g),60(g),58(v),32(g) 31(g),29(g),44(g),25(v) 48(v) 60. BD*( 1)Br 2 -Al 6 0.16786 -0.04692 58(g),59(g),57(v),32(g) 31(g),29(g),48(g),25(v) 44(v) 61. BD*( 1)Cl 3 -Al 5 0.09708 0.05720 62. BD*( 1)Cl 4 -Al 5 0.09708 0.05720 63. BD*( 1)Al 6 -Cl 7 0.09708 0.05720 64. BD*( 1)Al 6 -Cl 8 0.09708 0.05720 ------------------------------- Total Lewis 162.87685 ( 99.3152%) Valence non-Lewis 1.05979 ( 0.6462%) Rydberg non-Lewis 0.06336 ( 0.0386%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0000 0.0000 1.4709 2.4526 3.9729 Low frequencies --- 16.9907 52.6197 73.0938 Diagonal vibrational polarizability: 141.6462138 85.3549677 74.4209380 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 16.9907 52.6197 73.0936 Red. masses -- 40.7538 34.9689 48.3402 Frc consts -- 0.0069 0.0570 0.1522 IR Inten -- 0.5099 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.39 0.00 3 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.38 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.38 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 AG B1G B1U Frequencies -- 79.7647 93.6584 94.2771 Red. masses -- 35.9399 32.7536 44.3119 Frc consts -- 0.1347 0.1693 0.2321 IR Inten -- 0.0000 0.0000 8.8697 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.33 2 35 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.33 3 17 0.45 0.14 0.00 -0.39 0.17 0.00 0.00 0.00 -0.43 4 17 0.45 -0.14 0.00 0.39 0.17 0.00 0.00 0.00 -0.43 5 13 0.17 0.00 0.00 0.00 0.37 0.00 0.00 0.00 0.14 6 13 -0.17 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 0.14 7 17 -0.45 0.14 0.00 -0.39 -0.17 0.00 0.00 0.00 -0.43 8 17 -0.45 -0.14 0.00 0.39 -0.17 0.00 0.00 0.00 -0.43 7 8 9 B3U B2G B2U Frequencies -- 111.2309 119.2543 122.9302 Red. masses -- 40.7594 45.3333 39.6030 Frc consts -- 0.2971 0.3799 0.3526 IR Inten -- 13.4618 0.0000 11.4529 Atom AN X Y Z X Y Z X Y Z 1 35 0.26 0.00 0.00 0.37 0.00 0.00 0.00 0.27 0.00 2 35 0.26 0.00 0.00 -0.37 0.00 0.00 0.00 0.27 0.00 3 17 -0.36 -0.28 0.00 0.00 0.00 -0.35 0.35 -0.18 0.00 4 17 -0.36 0.28 0.00 0.00 0.00 -0.35 -0.35 -0.18 0.00 5 13 0.15 0.00 0.00 0.00 0.00 0.34 0.00 -0.34 0.00 6 13 0.15 0.00 0.00 0.00 0.00 -0.34 0.00 -0.34 0.00 7 17 -0.36 0.28 0.00 0.00 0.00 0.35 -0.35 -0.18 0.00 8 17 -0.36 -0.28 0.00 0.00 0.00 0.35 0.35 -0.18 0.00 10 11 12 AG B2G B3U Frequencies -- 149.9084 163.6834 218.5646 Red. masses -- 56.2704 31.9650 37.1338 Frc consts -- 0.7450 0.5046 1.0452 IR Inten -- 0.0000 0.0000 118.3998 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.51 -0.22 0.00 0.00 0.25 0.00 0.00 2 35 0.00 0.00 -0.51 0.22 0.00 0.00 0.25 0.00 0.00 3 17 -0.13 -0.25 0.00 0.00 0.00 -0.01 -0.11 0.31 0.00 4 17 -0.13 0.25 0.00 0.00 0.00 -0.01 -0.11 -0.31 0.00 5 13 0.29 0.00 0.00 0.00 0.00 0.67 -0.47 0.00 0.00 6 13 -0.29 0.00 0.00 0.00 0.00 -0.67 -0.47 0.00 0.00 7 17 0.13 -0.25 0.00 0.00 0.00 0.01 -0.11 -0.31 0.00 8 17 0.13 0.25 0.00 0.00 0.00 0.01 -0.11 0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 229.5196 304.0856 423.7441 Red. masses -- 35.9453 30.2892 30.5668 Frc consts -- 1.1157 1.6502 3.2338 IR Inten -- 0.0000 163.4382 304.6934 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.21 0.00 0.00 0.17 -0.04 0.00 0.00 2 35 0.00 0.00 -0.21 0.00 0.00 0.17 -0.04 0.00 0.00 3 17 -0.11 0.35 0.00 0.00 0.00 0.06 -0.16 0.28 0.00 4 17 -0.11 -0.35 0.00 0.00 0.00 0.06 -0.16 -0.28 0.00 5 13 -0.43 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 0.00 6 13 0.43 0.00 0.00 0.00 0.00 -0.68 0.53 0.00 0.00 7 17 0.11 0.35 0.00 0.00 0.00 0.06 -0.16 -0.28 0.00 8 17 0.11 -0.35 0.00 0.00 0.00 0.06 -0.16 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 452.0676 563.2065 571.7611 Red. masses -- 29.8401 29.1600 29.0774 Frc consts -- 3.5930 5.4497 5.6006 IR Inten -- 0.0000 0.0000 211.7411 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 3 17 0.15 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 4 17 0.15 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 5 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 6 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 7 17 -0.15 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 17 -0.15 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 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 -- 3694.847176644.314556668.72896 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02344 0.01304 0.01299 Rotational constants (GHZ): 0.48845 0.27162 0.27063 Zero-point vibrational energy 22970.5 (Joules/Mol) 5.49007 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.45 75.71 105.17 114.76 134.75 (Kelvin) 135.64 160.04 171.58 176.87 215.68 235.50 314.47 330.23 437.51 609.67 650.42 810.33 822.64 Zero-point correction= 0.008749 (Hartree/Particle) Thermal correction to Energy= 0.022108 Thermal correction to Enthalpy= 0.023052 Thermal correction to Gibbs Free Energy= -0.035623 Sum of electronic and zero-point Energies= -90.453623 Sum of electronic and thermal Energies= -90.440264 Sum of electronic and thermal Enthalpies= -90.439320 Sum of electronic and thermal Free Energies= -90.497995 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.873 37.607 123.491 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.704 Vibrational 12.095 31.645 49.320 Vibration 1 0.593 1.986 6.958 Vibration 2 0.596 1.977 4.716 Vibration 3 0.599 1.967 4.068 Vibration 4 0.600 1.963 3.897 Vibration 5 0.603 1.954 3.582 Vibration 6 0.603 1.953 3.569 Vibration 7 0.607 1.940 3.247 Vibration 8 0.609 1.933 3.112 Vibration 9 0.610 1.930 3.054 Vibration 10 0.618 1.903 2.673 Vibration 11 0.623 1.887 2.507 Vibration 12 0.646 1.813 1.971 Vibration 13 0.652 1.796 1.883 Vibration 14 0.695 1.666 1.394 Vibration 15 0.786 1.419 0.879 Vibration 16 0.811 1.356 0.790 Vibration 17 0.919 1.111 0.517 Vibration 18 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.242812D+17 16.385270 37.728478 Total V=0 0.256753D+21 20.409515 46.994645 Vib (Bot) 0.818033D+02 1.912771 4.404318 Vib (Bot) 1 0.121930D+02 1.086109 2.500859 Vib (Bot) 2 0.392760D+01 0.594128 1.368030 Vib (Bot) 3 0.282042D+01 0.450313 1.036885 Vib (Bot) 4 0.258198D+01 0.411953 0.948558 Vib (Bot) 5 0.219384D+01 0.341205 0.785653 Vib (Bot) 6 0.217920D+01 0.338297 0.778957 Vib (Bot) 7 0.184084D+01 0.265015 0.610220 Vib (Bot) 8 0.171392D+01 0.233991 0.538785 Vib (Bot) 9 0.166125D+01 0.220434 0.507567 Vib (Bot) 10 0.135266D+01 0.131187 0.302070 Vib (Bot) 11 0.123369D+01 0.091205 0.210008 Vib (Bot) 12 0.905556D+00 -0.043085 -0.099206 Vib (Bot) 13 0.858313D+00 -0.066354 -0.152786 Vib (Bot) 14 0.623960D+00 -0.204843 -0.471669 Vib (Bot) 15 0.413188D+00 -0.383853 -0.883854 Vib (Bot) 16 0.378703D+00 -0.421701 -0.971004 Vib (Bot) 17 0.275098D+00 -0.560513 -1.290629 Vib (Bot) 18 0.268709D+00 -0.570717 -1.314125 Vib (V=0) 0.865000D+06 5.937016 13.670484 Vib (V=0) 1 0.127032D+02 1.103913 2.541854 Vib (V=0) 2 0.445930D+01 0.649267 1.494992 Vib (V=0) 3 0.336439D+01 0.526907 1.213248 Vib (V=0) 4 0.312995D+01 0.495537 1.141017 Vib (V=0) 5 0.275010D+01 0.439348 1.011636 Vib (V=0) 6 0.273582D+01 0.437088 1.006432 Vib (V=0) 7 0.240753D+01 0.381572 0.878602 Vib (V=0) 8 0.228537D+01 0.358956 0.826526 Vib (V=0) 9 0.223486D+01 0.349250 0.804178 Vib (V=0) 10 0.194211D+01 0.288273 0.663774 Vib (V=0) 11 0.183116D+01 0.262726 0.604949 Vib (V=0) 12 0.153442D+01 0.185945 0.428155 Vib (V=0) 13 0.149333D+01 0.174155 0.401008 Vib (V=0) 14 0.129958D+01 0.113803 0.262040 Vib (V=0) 15 0.114863D+01 0.060181 0.138572 Vib (V=0) 16 0.112723D+01 0.052012 0.119762 Vib (V=0) 17 0.107068D+01 0.029661 0.068296 Vib (V=0) 18 0.106763D+01 0.028421 0.065442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.114507D+07 6.058831 13.950975 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000066288 2 35 0.000000000 0.000000000 0.000066288 3 17 -0.000009747 -0.000103627 0.000000000 4 17 -0.000009747 0.000103627 0.000000000 5 13 0.000052234 0.000000000 0.000000000 6 13 -0.000052234 0.000000000 0.000000000 7 17 0.000009747 -0.000103627 0.000000000 8 17 0.000009747 0.000103627 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103627 RMS 0.000048981 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 --- 0.00047 0.00366 0.00860 0.01084 0.01151 Eigenvalues --- 0.01580 0.01930 0.02063 0.02647 0.04177 Eigenvalues --- 0.04845 0.08195 0.09639 0.12288 0.20978 Eigenvalues --- 0.23729 0.35190 0.35726 Angle between quadratic step and forces= 51.47 degrees. ClnCor: largest displacement from symmetrization is 6.50D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.05D-26 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.43249 -0.00007 0.00000 -0.00099 -0.00099 3.43150 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.43249 0.00007 0.00000 0.00099 0.00099 -3.43150 X3 -5.44954 -0.00001 0.00000 -0.00382 -0.00382 -5.45336 Y3 3.62220 -0.00010 0.00000 -0.00271 -0.00271 3.61949 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.44954 -0.00001 0.00000 -0.00382 -0.00382 -5.45336 Y4 -3.62220 0.00010 0.00000 0.00271 0.00271 -3.61949 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.48433 0.00005 0.00000 0.00011 0.00011 -3.48423 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.48433 -0.00005 0.00000 -0.00011 -0.00011 3.48423 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.44954 0.00001 0.00000 0.00382 0.00382 5.45336 Y7 3.62220 -0.00010 0.00000 -0.00271 -0.00271 3.61949 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.44954 0.00001 0.00000 0.00382 0.00382 5.45336 Y8 -3.62220 0.00010 0.00000 0.00271 0.00271 -3.61949 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003816 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-7.076962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|ARD16|17- May-2018|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||BR2 bridging opt||0,1|Br,0.,0.,1.816396|Br,0.,0.,-1.816396|Cl,-2.883775,1 .916788,0.|Cl,-2.883775,-1.916788,0.|Al,-1.843829,0.,0.|Al,1.843829,0. ,0.|Cl,2.883775,1.916788,0.|Cl,2.883775,-1.916788,0.||Version=EM64W-G0 9RevD.01|State=1-AG|HF=-90.462372|RMSD=3.520e-009|RMSF=4.898e-005|Zero Point=0.008749|Thermal=0.0221075|Dipole=0.,0.,0.|DipoleDeriv=-1.052743 2,0.,0.,0.,-0.3410347,0.,0.,0.,-0.6511855,-1.0527432,0.,0.,0.,-0.34103 47,0.,0.,0.,-0.6511855,-0.5970406,0.0969418,0.,0.2036683,-0.6137299,0. ,0.,0.,-0.3836864,-0.5970406,-0.0969418,0.,-0.2036683,-0.6137299,0.,0. ,0.,-0.3836864,2.2468244,0.,0.,0.,1.5684946,0.,0.,0.,1.4185583,2.24682 44,0.,0.,0.,1.5684946,0.,0.,0.,1.4185583,-0.5970406,-0.0969418,0.,-0.2 036683,-0.6137299,0.,0.,0.,-0.3836864,-0.5970406,0.0969418,0.,0.203668 3,-0.6137299,0.,0.,0.,-0.3836864|Polar=130.839258,0.,106.7392019,0.,0. ,82.3870708|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.046 11295,0.,0.01083768,0.,0.,0.06986061,0.00659906,0.,0.,0.04611295,0.,0. 00286246,0.,0.,0.01083768,0.,0.,-0.01548491,0.,0.,0.06986061,-0.002907 66,0.00283278,-0.00126608,-0.00290766,0.00283278,0.00126608,0.03893784 ,0.00191146,-0.00018718,-0.00026952,0.00191146,-0.00018718,0.00026952, -0.05689120,0.11253991,-0.00407996,0.00187550,0.00062047,0.00407996,-0 .00187550,0.00062047,0.,0.,0.00587714,-0.00290766,-0.00283278,-0.00126 608,-0.00290766,-0.00283278,0.00126608,0.00091165,0.00325371,0.,0.0389 3784,-0.00191146,-0.00018718,0.00026952,-0.00191146,-0.00018718,-0.000 26952,-0.00325371,-0.00368741,0.,0.05689120,0.11253991,-0.00407996,-0. 00187550,0.00062047,0.00407996,0.00187550,0.00062047,0.,0.,0.00227290, 0.,0.,0.00587714,-0.02054068,0.,-0.01745524,-0.02054067,0.,0.01745524, -0.03532440,0.05074063,0.,-0.03532440,-0.05074063,0.,0.12430186,0.,-0. 00647571,0.,0.,-0.00647571,0.,0.05458330,-0.10788795,0.,-0.05458330,-0 .10788795,0.,0.,0.22552113,-0.00670210,0.,-0.02842880,0.00670210,0.,-0 .02842880,0.,0.,-0.00676314,0.,0.,-0.00676314,0.,0.,0.05034798,-0.0205 4067,0.,0.01745524,-0.02054068,0.,-0.01745524,0.00215037,-0.00153471,0 .,0.00215037,0.00153471,0.,-0.01687245,0.,0.,0.12430186,0.,-0.00647571 ,0.,0.,-0.00647571,0.,-0.00019565,-0.00115508,0.,0.00019565,-0.0011550 8,0.,0.,0.00551636,0.,0.,0.22552113,0.00670210,0.,-0.02842880,-0.00670 210,0.,-0.02842880,0.,0.,-0.00370080,0.,0.,-0.00370080,0.,0.,0.0274375 0,0.,0.,0.05034798,-0.00290766,-0.00283278,0.00126608,-0.00290766,-0.0 0283278,-0.00126608,-0.00045526,0.00025848,0.,-0.00040488,-0.00035018, 0.,0.00215037,0.00019565,0.,-0.03532440,-0.05458330,0.,0.03893784,-0.0 0191146,-0.00018718,-0.00026952,-0.00191146,-0.00018718,0.00026952,-0. 00025848,0.00058095,0.,-0.00035018,-0.00001606,0.,0.00153471,-0.001155 08,0.,-0.05074063,-0.10788795,0.,0.05689120,0.11253991,0.00407996,0.00 187550,0.00062047,-0.00407996,-0.00187550,0.00062047,0.,0.,0.00050654, 0.,0.,0.00056641,0.,0.,-0.00370080,0.,0.,-0.00676314,0.,0.,0.00587714, -0.00290766,0.00283278,0.00126608,-0.00290766,0.00283278,-0.00126608,- 0.00040488,0.00035018,0.,-0.00045526,-0.00025848,0.,0.00215037,-0.0001 9565,0.,-0.03532440,0.05458330,0.,0.00091165,-0.00325371,0.,0.03893784 ,0.00191146,-0.00018718,0.00026952,0.00191146,-0.00018718,-0.00026952, 0.00035018,-0.00001606,0.,0.00025848,0.00058095,0.,-0.00153471,-0.0011 5508,0.,0.05074063,-0.10788795,0.,0.00325371,-0.00368741,0.,-0.0568912 0,0.11253991,0.00407996,-0.00187550,0.00062047,-0.00407996,0.00187550, 0.00062047,0.,0.,0.00056641,0.,0.,0.00050654,0.,0.,-0.00370080,0.,0.,- 0.00676314,0.,0.,0.00227290,0.,0.,0.00587714||0.,0.,0.00006629,0.,0.,- 0.00006629,0.00000975,0.00010363,0.,0.00000975,-0.00010363,0.,-0.00005 223,0.,0.,0.00005223,0.,0.,-0.00000975,0.00010363,0.,-0.00000975,-0.00 010363,0.|||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:48:16 2018.