Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12956. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Br trans\trans_br_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------ trans_br_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.53808 1.41835 0. Al 0.53808 -1.41835 0. Cl 2.68714 -1.93383 0. Cl -2.68714 1.93383 0. Cl 0. 0. 1.82393 Cl 0. 0. -1.82393 Br 0.83132 3.37714 0. Br -0.83132 -3.37714 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.21 estimate D2E/DX2 ! ! R2 R(1,5) 2.3723 estimate D2E/DX2 ! ! R3 R(1,6) 2.3723 estimate D2E/DX2 ! ! R4 R(1,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.21 estimate D2E/DX2 ! ! R6 R(2,5) 2.3723 estimate D2E/DX2 ! ! R7 R(2,6) 2.3723 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 111.1008 estimate D2E/DX2 ! ! A2 A(4,1,6) 111.1008 estimate D2E/DX2 ! ! A3 A(4,1,7) 111.4691 estimate D2E/DX2 ! ! A4 A(5,1,6) 100.4986 estimate D2E/DX2 ! ! A5 A(5,1,7) 111.103 estimate D2E/DX2 ! ! A6 A(6,1,7) 111.103 estimate D2E/DX2 ! ! A7 A(3,2,5) 111.1008 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.1008 estimate D2E/DX2 ! ! A9 A(3,2,8) 111.4691 estimate D2E/DX2 ! ! A10 A(5,2,6) 100.4986 estimate D2E/DX2 ! ! A11 A(5,2,8) 111.103 estimate D2E/DX2 ! ! A12 A(6,2,8) 111.103 estimate D2E/DX2 ! ! A13 A(1,5,2) 79.5014 estimate D2E/DX2 ! ! A14 A(1,6,2) 79.5014 estimate D2E/DX2 ! ! D1 D(4,1,5,2) 117.6432 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -117.6465 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -117.6432 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,6,2) 117.6465 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 117.6432 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -117.6465 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -117.6432 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 117.6465 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.538076 1.418347 0.000000 2 13 0 0.538076 -1.418347 0.000000 3 17 0 2.687144 -1.933833 0.000000 4 17 0 -2.687144 1.933833 0.000000 5 17 0 0.000000 0.000000 1.823928 6 17 0 0.000000 0.000000 -1.823928 7 35 0 0.831318 3.377138 0.000000 8 35 0 -0.831318 -3.377138 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.033964 0.000000 3 Cl 4.651790 2.210027 0.000000 4 Cl 2.210027 4.651790 6.621314 0.000000 5 Cl 2.372330 2.372330 3.779837 3.779837 0.000000 6 Cl 2.372330 2.372330 3.779837 3.779837 3.647857 7 Br 2.390000 4.804443 5.625878 3.802986 3.927195 8 Br 4.804443 2.390000 3.802986 5.625878 3.927195 6 7 8 6 Cl 0.000000 7 Br 3.927195 0.000000 8 Br 3.927195 6.955904 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.516982 0.000000 2 13 0 0.000000 -1.516982 0.000000 3 17 0 1.826491 -2.761228 0.000000 4 17 0 -1.826491 2.761228 0.000000 5 17 0 0.000000 0.000000 1.823928 6 17 0 0.000000 0.000000 -1.823928 7 35 0 1.975141 2.862685 0.000000 8 35 0 -1.975141 -2.862685 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5866910 0.2102359 0.1804960 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 140.5237134736 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.49D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 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) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4489766172 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 3.7558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BG) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.93758 -0.91960 -0.83857 -0.83724 -0.78861 Alpha occ. eigenvalues -- -0.78788 -0.54056 -0.52453 -0.48385 -0.45317 Alpha occ. eigenvalues -- -0.45277 -0.43615 -0.42783 -0.41792 -0.39495 Alpha occ. eigenvalues -- -0.38218 -0.36015 -0.35561 -0.35466 -0.35457 Alpha occ. eigenvalues -- -0.33056 -0.32791 -0.32597 -0.32575 Alpha virt. eigenvalues -- -0.14574 -0.11212 -0.05358 -0.03433 -0.03059 Alpha virt. eigenvalues -- -0.00302 0.01460 0.01543 0.13777 0.13869 Alpha virt. eigenvalues -- 0.16030 0.16499 0.16501 0.19046 0.48625 Alpha virt. eigenvalues -- 0.49614 0.49776 0.50999 0.53442 0.54109 Alpha virt. eigenvalues -- 0.61849 0.62548 0.66536 0.67574 0.70577 Alpha virt. eigenvalues -- 0.70701 0.72280 0.74140 0.74274 0.74822 Alpha virt. eigenvalues -- 0.76176 0.83037 3.92073 6.79092 7.05976 Alpha virt. eigenvalues -- 7.14568 8.07368 9.59947 18.69933 19.00853 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.93758 -0.91960 -0.83857 -0.83724 -0.78861 1 1 Al 1S 0.07376 0.00000 -0.06413 0.05354 0.04775 2 2S 0.00499 0.00000 -0.02235 0.00421 0.02828 3 3PX -0.00099 0.00000 0.03864 -0.03883 0.04663 4 3PY -0.04561 0.00000 -0.02713 0.03340 0.01941 5 3PZ 0.00000 0.03938 0.00000 0.00000 0.00000 6 4PX -0.00012 0.00000 -0.00623 0.01167 -0.00384 7 4PY 0.00965 0.00000 0.01914 -0.01240 -0.01469 8 4PZ 0.00000 -0.00910 0.00000 0.00000 0.00000 9 2 Al 1S 0.07376 0.00000 0.06413 0.05354 -0.04775 10 2S 0.00499 0.00000 0.02235 0.00421 -0.02828 11 3PX 0.00099 0.00000 0.03864 0.03883 0.04663 12 3PY 0.04561 0.00000 -0.02713 -0.03340 0.01941 13 3PZ 0.00000 0.03938 0.00000 0.00000 0.00000 14 4PX 0.00012 0.00000 -0.00623 -0.01167 -0.00384 15 4PY -0.00965 0.00000 0.01914 0.01240 -0.01469 16 4PZ 0.00000 -0.00910 0.00000 0.00000 0.00000 17 3 Cl 1S 0.02754 0.00000 0.40569 0.40656 0.05514 18 2S 0.01585 0.00000 0.28432 0.28791 0.04123 19 3PX -0.00546 0.00000 -0.04649 -0.04584 -0.00113 20 3PY 0.00577 0.00000 0.03489 0.03419 0.00349 21 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 22 4PX -0.00471 0.00000 -0.03624 -0.03674 -0.00135 23 4PY 0.00328 0.00000 0.02635 0.02712 0.00471 24 4PZ 0.00000 0.00024 0.00000 0.00000 0.00000 25 4 Cl 1S 0.02754 0.00000 -0.40569 0.40656 -0.05514 26 2S 0.01585 0.00000 -0.28432 0.28791 -0.04123 27 3PX 0.00546 0.00000 -0.04649 0.04584 -0.00113 28 3PY -0.00577 0.00000 0.03489 -0.03419 0.00349 29 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 30 4PX 0.00471 0.00000 -0.03624 0.03674 -0.00135 31 4PY -0.00328 0.00000 0.02635 -0.02712 0.00471 32 4PZ 0.00000 0.00024 0.00000 0.00000 0.00000 33 5 Cl 1S 0.39521 0.41708 0.00000 -0.04824 0.00000 34 2S 0.27668 0.30237 0.00000 -0.04189 0.00000 35 3PX 0.00000 0.00000 0.00344 0.00000 0.00466 36 3PY 0.00000 0.00000 -0.00975 0.00000 0.00882 37 3PZ -0.06633 -0.05688 0.00000 0.00249 0.00000 38 4PX 0.00000 0.00000 0.00140 0.00000 0.00325 39 4PY 0.00000 0.00000 -0.00125 0.00000 0.00208 40 4PZ -0.06122 -0.06386 0.00000 0.00507 0.00000 41 6 Cl 1S 0.39521 -0.41708 0.00000 -0.04824 0.00000 42 2S 0.27668 -0.30237 0.00000 -0.04189 0.00000 43 3PX 0.00000 0.00000 0.00344 0.00000 0.00466 44 3PY 0.00000 0.00000 -0.00975 0.00000 0.00882 45 3PZ 0.06633 -0.05688 0.00000 -0.00249 0.00000 46 4PX 0.00000 0.00000 0.00140 0.00000 0.00325 47 4PY 0.00000 0.00000 -0.00125 0.00000 0.00208 48 4PZ 0.06122 -0.06386 0.00000 -0.00507 0.00000 49 7 Br 1S 0.00717 0.00000 -0.01975 0.01698 0.19433 50 2S 0.01673 0.00000 -0.05118 0.04329 0.51545 51 3PX -0.00410 0.00000 0.00868 -0.00748 -0.04260 52 3PY -0.00436 0.00000 0.00466 -0.00349 -0.03289 53 3PZ 0.00000 0.00169 0.00000 0.00000 0.00000 54 4PX -0.00220 0.00000 0.00466 -0.00445 -0.02391 55 4PY -0.00199 0.00000 0.00012 -0.00041 -0.01739 56 4PZ 0.00000 0.00041 0.00000 0.00000 0.00000 57 8 Br 1S 0.00717 0.00000 0.01975 0.01698 -0.19433 58 2S 0.01673 0.00000 0.05118 0.04329 -0.51545 59 3PX 0.00410 0.00000 0.00868 0.00748 -0.04260 60 3PY 0.00436 0.00000 0.00466 0.00349 -0.03289 61 3PZ 0.00000 0.00169 0.00000 0.00000 0.00000 62 4PX 0.00220 0.00000 0.00466 0.00445 -0.02391 63 4PY 0.00199 0.00000 0.00012 0.00041 -0.01739 64 4PZ 0.00000 0.00041 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (AG)--O (BU)--O (BG)--O (AU)--O Eigenvalues -- -0.78788 -0.54056 -0.52453 -0.48385 -0.45317 1 1 Al 1S 0.04212 -0.19545 0.23272 0.00000 0.00000 2 2S 0.01324 -0.10069 0.21728 0.00000 0.00000 3 3PX 0.04609 -0.00082 -0.00159 0.00000 0.00000 4 3PY 0.02469 0.11808 -0.04075 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.17165 -0.10364 6 4PX -0.01005 -0.00206 0.00038 0.00000 0.00000 7 4PY -0.00824 0.03243 -0.08341 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00647 0.01514 9 2 Al 1S 0.04212 -0.19545 -0.23272 0.00000 0.00000 10 2S 0.01324 -0.10069 -0.21728 0.00000 0.00000 11 3PX -0.04609 0.00082 -0.00159 0.00000 0.00000 12 3PY -0.02469 -0.11808 -0.04075 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 -0.17165 -0.10364 14 4PX 0.01005 0.00206 0.00038 0.00000 0.00000 15 4PY 0.00824 -0.03243 -0.08341 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.00000 -0.00647 0.01514 17 3 Cl 1S -0.04950 0.05277 0.08140 0.00000 0.00000 18 2S -0.03873 0.04924 0.08605 0.00000 0.00000 19 3PX 0.00093 0.03235 0.06682 0.00000 0.00000 20 3PY -0.00345 -0.03962 -0.05671 0.00000 0.00000 21 3PZ 0.00000 0.00000 0.00000 -0.04121 -0.02430 22 4PX 0.00095 0.03849 0.05347 0.00000 0.00000 23 4PY -0.00408 -0.02639 -0.03139 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 -0.03879 -0.02328 25 4 Cl 1S -0.04950 0.05277 -0.08140 0.00000 0.00000 26 2S -0.03873 0.04924 -0.08605 0.00000 0.00000 27 3PX -0.00093 -0.03235 0.06682 0.00000 0.00000 28 3PY 0.00345 0.03962 -0.05671 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.04121 -0.02430 30 4PX -0.00095 -0.03849 0.05347 0.00000 0.00000 31 4PY 0.00408 0.02639 -0.03139 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.03879 -0.02328 33 5 Cl 1S -0.02901 0.16506 0.00000 0.00000 0.08701 34 2S -0.02864 0.18390 0.00000 0.00000 0.05715 35 3PX 0.00000 0.00000 -0.00019 -0.00096 0.00000 36 3PY 0.00000 0.00000 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Br 1S 0.19520 0.02441 0.03773 0.00000 0.00000 58 2S 0.51965 0.07459 0.11834 0.00000 0.00000 59 3PX 0.04240 -0.02747 -0.05648 0.00000 0.00000 60 3PY 0.03257 -0.03465 -0.04886 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 -0.03104 -0.01713 62 4PX 0.02423 -0.02940 -0.03916 0.00000 0.00000 63 4PY 0.01813 -0.01322 -0.01623 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 -0.02637 -0.01398 11 12 13 14 15 (BU)--O (AG)--O (BG)--O (BU)--O (AG)--O Eigenvalues -- -0.45277 -0.43615 -0.42783 -0.41792 -0.39495 1 1 Al 1S -0.00201 -0.14403 0.00000 -0.09999 0.03572 2 2S -0.00570 -0.08713 0.00000 -0.09344 0.02707 3 3PX 0.15612 0.03242 0.00000 0.01826 0.21080 4 3PY -0.00759 -0.17329 0.00000 -0.14937 0.03730 5 3PZ 0.00000 0.00000 0.00037 0.00000 0.00000 6 4PX 0.05704 -0.00606 0.00000 -0.01432 -0.00757 7 4PY 0.00028 0.00558 0.00000 0.05103 0.01051 8 4PZ 0.00000 0.00000 -0.00378 0.00000 0.00000 9 2 Al 1S 0.00201 -0.14403 0.00000 0.09999 0.03572 10 2S 0.00570 -0.08713 0.00000 0.09344 0.02707 11 3PX 0.15612 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0.37027 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.30667 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.29479 49 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00007 -0.00001 -0.00001 0.00000 51 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 52 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 53 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 54 4PX -0.00004 -0.00019 -0.00004 -0.00014 -0.00003 55 4PY -0.00010 -0.00122 -0.00017 -0.00023 -0.00018 56 4PZ -0.00008 -0.00087 -0.00002 -0.00010 -0.00002 57 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00007 -0.00001 -0.00001 0.00000 59 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 61 3PZ 0.00000 -0.00006 0.00000 0.00000 0.00000 62 4PX -0.00004 -0.00019 -0.00004 -0.00014 -0.00003 63 4PY -0.00010 -0.00122 -0.00017 -0.00023 -0.00018 64 4PZ -0.00008 -0.00087 -0.00002 -0.00010 -0.00002 46 47 48 49 50 46 4PX 0.59419 47 4PY 0.00000 0.48120 48 4PZ 0.00000 0.00000 0.47678 49 7 Br 1S -0.00001 0.00000 0.00000 0.16638 50 2S -0.00024 -0.00014 -0.00001 0.32398 1.21652 51 3PX -0.00002 -0.00014 -0.00003 0.00000 0.00000 52 3PY -0.00013 -0.00025 -0.00018 0.00000 0.00000 53 3PZ -0.00001 -0.00016 -0.00004 0.00000 0.00000 54 4PX -0.00025 -0.00156 -0.00010 0.00000 0.00000 55 4PY -0.00172 -0.00263 -0.00222 0.00000 0.00000 56 4PZ 0.00012 -0.00167 -0.00028 0.00000 0.00000 57 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 58 2S -0.00024 -0.00014 -0.00001 0.00000 0.00000 59 3PX -0.00002 -0.00014 -0.00003 0.00000 0.00000 60 3PY -0.00013 -0.00025 -0.00018 0.00000 0.00000 61 3PZ -0.00001 -0.00016 -0.00004 0.00000 0.00000 62 4PX -0.00025 -0.00156 -0.00010 0.00000 0.00000 63 4PY -0.00172 -0.00263 -0.00222 0.00000 0.00000 64 4PZ 0.00012 -0.00167 -0.00028 0.00000 0.00000 51 52 53 54 55 51 3PX 0.50007 52 3PY 0.00000 0.53070 53 3PZ 0.00000 0.00000 0.58382 54 4PX 0.29393 0.00000 0.00000 0.37774 55 4PY 0.00000 0.31837 0.00000 0.00000 0.41851 56 4PZ 0.00000 0.00000 0.37671 0.00000 0.00000 57 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.52839 57 8 Br 1S 0.00000 0.16638 58 2S 0.00000 0.32398 1.21652 59 3PX 0.00000 0.00000 0.00000 0.50007 60 3PY 0.00000 0.00000 0.00000 0.00000 0.53070 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.29393 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.31837 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.58382 62 4PX 0.00000 0.37774 63 4PY 0.00000 0.00000 0.41851 64 4PZ 0.37671 0.00000 0.00000 0.52839 Gross orbital populations: 1 1 1 Al 1S 0.61105 2 2S 0.31100 3 3PX 0.44305 4 3PY 0.36816 5 3PZ 0.27664 6 4PX 0.04753 7 4PY 0.03672 8 4PZ 0.08968 9 2 Al 1S 0.61105 10 2S 0.31100 11 3PX 0.44305 12 3PY 0.36816 13 3PZ 0.27664 14 4PX 0.04753 15 4PY 0.03672 16 4PZ 0.08968 17 3 Cl 1S 1.17537 18 2S 0.81321 19 3PX 0.81670 20 3PY 0.84568 21 3PZ 0.90991 22 4PX 0.85762 23 4PY 0.89480 24 4PZ 0.99462 25 4 Cl 1S 1.17537 26 2S 0.81321 27 3PX 0.81670 28 3PY 0.84568 29 3PZ 0.90991 30 4PX 0.85762 31 4PY 0.89480 32 4PZ 0.99462 33 5 Cl 1S 1.18085 34 2S 0.80959 35 3PX 0.94766 36 3PY 0.83755 37 3PZ 0.79148 38 4PX 0.98852 39 4PY 0.85470 40 4PZ 0.85708 41 6 Cl 1S 1.18085 42 2S 0.80959 43 3PX 0.94766 44 3PY 0.83755 45 3PZ 0.79148 46 4PX 0.98852 47 4PY 0.85470 48 4PZ 0.85708 49 7 Br 1S 0.48653 50 2S 1.50355 51 3PX 0.85728 52 3PY 0.89589 53 3PZ 0.97494 54 4PX 0.76855 55 4PY 0.81455 56 4PZ 0.93955 57 8 Br 1S 0.48653 58 2S 1.50355 59 3PX 0.85728 60 3PY 0.89589 61 3PZ 0.97494 62 4PX 0.76855 63 4PY 0.81455 64 4PZ 0.93955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.471062 -0.165493 -0.006260 0.320088 0.109363 0.109363 2 Al -0.165493 1.471062 0.320088 -0.006260 0.109363 0.109363 3 Cl -0.006260 0.320088 7.041655 0.000000 -0.012536 -0.012536 4 Cl 0.320088 -0.006260 0.000000 7.041655 -0.012536 -0.012536 5 Cl 0.109363 0.109363 -0.012536 -0.012536 7.125239 -0.020994 6 Cl 0.109363 0.109363 -0.012536 -0.012536 -0.020994 7.125239 7 Br 0.353515 -0.007810 0.000000 -0.022518 -0.015231 -0.015231 8 Br -0.007810 0.353515 -0.022518 0.000000 -0.015231 -0.015231 7 8 1 Al 0.353515 -0.007810 2 Al -0.007810 0.353515 3 Cl 0.000000 -0.022518 4 Cl -0.022518 0.000000 5 Cl -0.015231 -0.015231 6 Cl -0.015231 -0.015231 7 Br 6.948116 0.000000 8 Br 0.000000 6.948116 Mulliken charges: 1 1 Al 0.816172 2 Al 0.816172 3 Cl -0.307893 4 Cl -0.307893 5 Cl -0.267438 6 Cl -0.267438 7 Br -0.240841 8 Br -0.240841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.816172 2 Al 0.816172 3 Cl -0.307893 4 Cl -0.307893 5 Cl -0.267438 6 Cl -0.267438 7 Br -0.240841 8 Br -0.240841 Electronic spatial extent (au): = 1621.7956 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= -115.3519 YY= -121.8981 ZZ= -103.6584 XY= 2.4763 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7157 YY= -8.2620 ZZ= 9.9777 XY= 2.4763 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= -1388.7475 YYYY= -3296.2472 ZZZZ= -628.6645 XXXY= -137.5846 XXXZ= 0.0000 YYYX= -124.2961 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -816.8590 XXZZ= -335.0154 YYZZ= -610.6257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.4334 N-N= 1.405237134736D+02 E-N=-4.594325201300D+02 KE= 3.282131180391D+01 Symmetry AG KE= 9.920554043767D+00 Symmetry BG KE= 6.337507932586D+00 Symmetry AU KE= 5.779594675808D+00 Symmetry BU KE= 1.078365515175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.937584 0.493248 2 (AU)--O -0.919598 0.557151 3 (BU)--O -0.838574 0.524582 4 (AG)--O -0.837238 0.534480 5 (BU)--O -0.788606 0.452592 6 (AG)--O -0.787877 0.457598 7 (AG)--O -0.540559 0.603179 8 (BU)--O -0.524526 0.600349 9 (BG)--O -0.483853 0.762057 10 (AU)--O -0.453175 0.866370 11 (BU)--O -0.452771 0.735389 12 (AG)--O -0.436151 0.685304 13 (BG)--O -0.427825 0.878053 14 (BU)--O -0.417920 0.790781 15 (AG)--O -0.394954 0.686273 16 (BU)--O -0.382178 0.783120 17 (AU)--O -0.360149 0.808204 18 (AG)--O -0.355607 0.805816 19 (BG)--O -0.354661 0.860755 20 (BU)--O -0.354568 0.814345 21 (AU)--O -0.330561 0.658072 22 (BG)--O -0.327913 0.667889 23 (BU)--O -0.325974 0.690670 24 (AG)--O -0.325748 0.694378 25 (AG)--V -0.145738 0.897046 26 (BU)--V -0.112123 0.887059 27 (AU)--V -0.053578 0.615124 28 (BU)--V -0.034330 0.686297 29 (AG)--V -0.030593 0.714069 30 (BG)--V -0.003020 0.816066 31 (AG)--V 0.014601 0.688860 32 (BU)--V 0.015428 0.614462 33 (BU)--V 0.137773 0.599708 34 (BG)--V 0.138690 0.482517 35 (BU)--V 0.160300 0.676226 36 (AG)--V 0.164989 0.608011 37 (AU)--V 0.165007 0.638054 38 (AG)--V 0.190456 0.658043 39 (BG)--V 0.486253 1.305811 40 (AG)--V 0.496143 1.191883 41 (BU)--V 0.497765 1.177978 42 (AU)--V 0.509992 1.210834 43 (BU)--V 0.534422 1.222751 44 (AG)--V 0.541089 1.212727 45 (BG)--V 0.618486 1.538231 46 (AG)--V 0.625481 1.552595 47 (AU)--V 0.665359 1.656369 48 (BU)--V 0.675739 1.660746 49 (BG)--V 0.705774 1.706299 50 (BU)--V 0.707006 1.671382 51 (AG)--V 0.722798 1.661000 52 (AG)--V 0.741395 1.668870 53 (BU)--V 0.742741 1.707988 54 (AU)--V 0.748215 1.727977 55 (BU)--V 0.761761 1.710993 56 (BG)--V 0.830368 1.758672 57 (AG)--V 3.920732 1.330576 58 (BU)--V 6.790918 2.381309 59 (AG)--V 7.059755 2.773056 60 (AU)--V 7.145681 2.781792 61 (BU)--V 8.073682 2.235833 62 (AG)--V 9.599470 3.290801 63 (BU)--V 18.699333 4.330917 64 (AG)--V 19.008528 4.362195 Total kinetic energy from orbitals= 3.282131180391D+01 ******************************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: trans_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.72970 -0.21457 2 Al 1 S Ryd( 4S) 0.00057 4.67475 3 Al 1 px Val( 3p) 0.37458 -0.05062 4 Al 1 px Ryd( 4p) 0.01267 0.28072 5 Al 1 py Val( 3p) 0.34273 -0.04533 6 Al 1 py Ryd( 4p) 0.00988 0.28233 7 Al 1 pz Val( 3p) 0.31223 -0.08245 8 Al 1 pz Ryd( 4p) 0.00553 0.19669 9 Al 2 S Val( 3S) 0.72970 -0.21457 10 Al 2 S Ryd( 4S) 0.00057 4.67475 11 Al 2 px Val( 3p) 0.37458 -0.05062 12 Al 2 px Ryd( 4p) 0.01267 0.28072 13 Al 2 py Val( 3p) 0.34273 -0.04533 14 Al 2 py Ryd( 4p) 0.00988 0.28233 15 Al 2 pz Val( 3p) 0.31223 -0.08245 16 Al 2 pz Ryd( 4p) 0.00553 0.19669 17 Cl 3 S Val( 3S) 1.90174 -0.76620 18 Cl 3 S Ryd( 4S) 0.00005 7.28467 19 Cl 3 px Val( 3p) 1.79997 -0.35857 20 Cl 3 px Ryd( 4p) 0.00020 0.88268 21 Cl 3 py Val( 3p) 1.83104 -0.34796 22 Cl 3 py Ryd( 4p) 0.00015 0.98636 23 Cl 3 pz Val( 3p) 1.92566 -0.34465 24 Cl 3 pz Ryd( 4p) 0.00009 0.72993 25 Cl 4 S Val( 3S) 1.90174 -0.76620 26 Cl 4 S Ryd( 4S) 0.00005 7.28467 27 Cl 4 px Val( 3p) 1.79997 -0.35857 28 Cl 4 px Ryd( 4p) 0.00020 0.88268 29 Cl 4 py Val( 3p) 1.83104 -0.34796 30 Cl 4 py Ryd( 4p) 0.00015 0.98636 31 Cl 4 pz Val( 3p) 1.92566 -0.34465 32 Cl 4 pz Ryd( 4p) 0.00009 0.72993 33 Cl 5 S Val( 3S) 1.88139 -0.83887 34 Cl 5 S Ryd( 4S) 0.00031 7.54851 35 Cl 5 px Val( 3p) 1.94732 -0.41940 36 Cl 5 px Ryd( 4p) 0.00017 0.67698 37 Cl 5 py Val( 3p) 1.78578 -0.42570 38 Cl 5 py Ryd( 4p) 0.00021 1.15026 39 Cl 5 pz Val( 3p) 1.76626 -0.44422 40 Cl 5 pz Ryd( 4p) 0.00027 0.97060 41 Cl 6 S Val( 3S) 1.88139 -0.83887 42 Cl 6 S Ryd( 4S) 0.00031 7.54851 43 Cl 6 px Val( 3p) 1.94732 -0.41940 44 Cl 6 px Ryd( 4p) 0.00017 0.67698 45 Cl 6 py Val( 3p) 1.78578 -0.42570 46 Cl 6 py Ryd( 4p) 0.00021 1.15026 47 Cl 6 pz Val( 3p) 1.76626 -0.44422 48 Cl 6 pz Ryd( 4p) 0.00027 0.97060 49 Br 7 S Val( 4S) 1.90530 -0.72641 50 Br 7 S Ryd( 5S) 0.00002 18.53544 51 Br 7 px Val( 4p) 1.73951 -0.32779 52 Br 7 px Ryd( 5p) 0.00027 0.61518 53 Br 7 py Val( 4p) 1.79708 -0.32029 54 Br 7 py Ryd( 5p) 0.00028 0.75437 55 Br 7 pz Val( 4p) 1.92883 -0.32018 56 Br 7 pz Ryd( 5p) 0.00020 0.54284 57 Br 8 S Val( 4S) 1.90530 -0.72641 58 Br 8 S Ryd( 5S) 0.00002 18.53544 59 Br 8 px Val( 4p) 1.73951 -0.32779 60 Br 8 px Ryd( 5p) 0.00027 0.61518 61 Br 8 py Val( 4p) 1.79708 -0.32029 62 Br 8 py Ryd( 5p) 0.00028 0.75437 63 Br 8 pz Val( 4p) 1.92883 -0.32018 64 Br 8 pz Ryd( 5p) 0.00020 0.54284 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.21212 10.00000 1.75923 0.02865 11.78788 Al 2 1.21212 10.00000 1.75923 0.02865 11.78788 Cl 3 -0.45891 10.00000 7.45841 0.00050 17.45891 Cl 4 -0.45891 10.00000 7.45841 0.00050 17.45891 Cl 5 -0.38171 10.00000 7.38075 0.00096 17.38171 Cl 6 -0.38171 10.00000 7.38075 0.00096 17.38171 Br 7 -0.37149 28.00000 7.37072 0.00077 35.37149 Br 8 -0.37149 28.00000 7.37072 0.00077 35.37149 ======================================================================= * Total * 0.00000 116.00000 47.93823 0.06177 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.93823 ( 99.8713% of 48) Natural Minimal Basis 163.93823 ( 99.9623% of 164) Natural Rydberg Basis 0.06177 ( 0.0377% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.73)3p( 1.03)4p( 0.03) Al 2 [core]3S( 0.73)3p( 1.03)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Cl 5 [core]3S( 1.88)3p( 5.50) Cl 6 [core]3S( 1.88)3p( 5.50) Br 7 [core]4S( 1.91)4p( 5.47) Br 8 [core]4S( 1.91)4p( 5.47) 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) 1.90 162.81284 1.18716 0 8 0 16 0 4 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.81284 ( 97.527% of 48) ================== ============================ Total Lewis 162.81284 ( 99.276% of 164) ----------------------------------------------------- Valence non-Lewis 1.11603 ( 0.681% of 164) Rydberg non-Lewis 0.07114 ( 0.043% of 164) ================== ============================ Total non-Lewis 1.18716 ( 0.724% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96207) BD ( 1)Al 1 -Cl 4 ( 18.13%) 0.4258*Al 1 s( 28.49%)p 2.51( 71.51%) 0.5337 0.0106 -0.7040 -0.0608 0.4613 0.0540 0.0000 0.0000 ( 81.87%) 0.9048*Cl 4 s( 21.51%)p 3.65( 78.49%) 0.4638 0.0015 0.6798 0.0060 -0.5681 -0.0052 0.0000 0.0000 2. (1.95032) BD ( 1)Al 1 -Cl 5 ( 12.44%) 0.3526*Al 1 s( 21.41%)p 3.67( 78.59%) 0.4626 -0.0130 -0.0016 -0.0014 -0.5337 -0.0314 0.7055 0.0477 ( 87.56%) 0.9358*Cl 5 s( 15.45%)p 5.47( 84.55%) 0.3930 0.0019 -0.0063 0.0000 0.7071 0.0010 -0.5878 0.0027 3. (1.95032) BD ( 1)Al 1 -Cl 6 ( 12.44%) 0.3526*Al 1 s( 21.41%)p 3.67( 78.59%) 0.4626 -0.0130 -0.0016 -0.0014 -0.5337 -0.0314 -0.7055 -0.0477 ( 87.56%) 0.9358*Cl 6 s( 15.45%)p 5.47( 84.55%) 0.3930 0.0019 -0.0063 0.0000 0.7071 0.0010 0.5878 -0.0027 4. (1.95186) BD ( 1)Al 1 -Br 7 ( 22.50%) 0.4744*Al 1 s( 28.63%)p 2.49( 71.37%) 0.5350 0.0059 0.7044 0.0669 0.4578 0.0594 0.0000 0.0000 ( 77.50%) 0.8803*Br 7 s( 16.24%)p 5.16( 83.76%) 0.4030 -0.0002 -0.7093 -0.0106 -0.5782 -0.0100 0.0000 0.0000 5. (1.96207) BD ( 1)Al 2 -Cl 3 ( 18.13%) 0.4258*Al 2 s( 28.49%)p 2.51( 71.51%) 0.5337 0.0106 0.7040 0.0608 -0.4613 -0.0540 0.0000 0.0000 ( 81.87%) 0.9048*Cl 3 s( 21.51%)p 3.65( 78.49%) 0.4638 0.0015 -0.6798 -0.0060 0.5681 0.0052 0.0000 0.0000 6. (1.95032) BD ( 1)Al 2 -Cl 5 ( 12.44%) 0.3526*Al 2 s( 21.41%)p 3.67( 78.59%) -0.4626 0.0130 -0.0016 -0.0014 -0.5337 -0.0314 -0.7055 -0.0477 ( 87.56%) 0.9358*Cl 5 s( 15.45%)p 5.47( 84.55%) -0.3930 -0.0019 -0.0063 0.0000 0.7071 0.0010 0.5878 -0.0027 7. (1.95032) BD ( 1)Al 2 -Cl 6 ( 12.44%) 0.3526*Al 2 s( 21.41%)p 3.67( 78.59%) -0.4626 0.0130 -0.0016 -0.0014 -0.5337 -0.0314 0.7055 0.0477 ( 87.56%) 0.9358*Cl 6 s( 15.45%)p 5.47( 84.55%) -0.3930 -0.0019 -0.0063 0.0000 0.7071 0.0010 -0.5878 0.0027 8. (1.95186) BD ( 1)Al 2 -Br 8 ( 22.50%) 0.4744*Al 2 s( 28.63%)p 2.49( 71.37%) 0.5350 0.0059 -0.7044 -0.0669 -0.4578 -0.0594 0.0000 0.0000 ( 77.50%) 0.8803*Br 8 s( 16.24%)p 5.16( 83.76%) 0.4030 -0.0002 0.7093 0.0106 0.5782 0.0100 0.0000 0.0000 9. (1.98015) LP ( 1)Cl 3 s( 74.96%)p 0.33( 25.04%) 0.8658 -0.0008 0.4838 -0.0006 -0.1279 -0.0010 0.0000 0.0000 10. (1.92865) LP ( 2)Cl 3 s( 3.53%)p27.31( 96.47%) 0.1879 -0.0004 -0.5512 0.0011 -0.8129 0.0016 0.0000 0.0000 11. (1.92568) 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 -0.0034 12. (1.98015) LP ( 1)Cl 4 s( 74.96%)p 0.33( 25.04%) 0.8658 -0.0008 -0.4838 0.0006 0.1279 0.0010 0.0000 0.0000 13. (1.92865) LP ( 2)Cl 4 s( 3.53%)p27.31( 96.47%) 0.1879 -0.0004 0.5512 -0.0011 0.8129 -0.0016 0.0000 0.0000 14. (1.92568) 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 -0.0034 15. (1.97219) LP ( 1)Cl 5 s( 69.11%)p 0.45( 30.89%) 0.8313 -0.0028 0.0000 0.0000 0.0000 0.0000 0.5558 -0.0018 16. (1.94737) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0043 0.0090 0.0000 0.0000 0.0000 17. (1.97219) LP ( 1)Cl 6 s( 69.11%)p 0.45( 30.89%) 0.8313 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.5558 0.0018 18. (1.94737) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0043 0.0090 0.0000 0.0000 0.0000 19. (1.97959) LP ( 1)Br 7 s( 80.28%)p 0.25( 19.72%) 0.8960 0.0002 0.4345 -0.0019 0.0916 0.0009 0.0000 0.0000 20. (1.92932) LP ( 2)Br 7 s( 3.47%)p27.82( 96.53%) 0.1863 -0.0003 -0.5550 0.0015 0.8107 -0.0035 0.0000 0.0000 21. (1.92889) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0057 22. (1.97959) LP ( 1)Br 8 s( 80.28%)p 0.25( 19.72%) 0.8960 0.0002 -0.4345 0.0019 -0.0916 -0.0009 0.0000 0.0000 23. (1.92932) LP ( 2)Br 8 s( 3.47%)p27.82( 96.53%) 0.1863 -0.0003 0.5550 -0.0015 -0.8107 0.0035 0.0000 0.0000 24. (1.92889) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0057 25. (0.01398) RY*( 1)Al 1 s( 0.31%)p99.99( 99.69%) -0.0132 0.0540 -0.0853 0.9272 -0.0360 0.3588 0.0000 0.0000 26. (0.01194) RY*( 2)Al 1 s( 2.20%)p44.44( 97.80%) -0.0279 0.1457 0.0298 -0.3636 -0.0808 0.9156 0.0000 0.0000 27. (0.00766) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.9977 28. (0.00040) RY*( 4)Al 1 s( 97.54%)p 0.03( 2.46%) 0.0081 0.9876 0.0036 0.0032 -0.0079 -0.1564 0.0000 0.0000 29. (0.01398) RY*( 1)Al 2 s( 0.31%)p99.99( 99.69%) -0.0132 0.0540 0.0853 -0.9272 0.0360 -0.3588 0.0000 0.0000 30. (0.01194) RY*( 2)Al 2 s( 2.20%)p44.44( 97.80%) -0.0279 0.1457 -0.0298 0.3636 0.0808 -0.9156 0.0000 0.0000 31. (0.00766) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0675 0.9977 32. (0.00040) RY*( 4)Al 2 s( 97.54%)p 0.03( 2.46%) 0.0081 0.9876 -0.0036 -0.0032 0.0079 0.1564 0.0000 0.0000 33. (0.00022) RY*( 1)Cl 3 s( 14.53%)p 5.88( 85.47%) 0.0033 0.3812 -0.0047 0.7170 0.0036 -0.5835 0.0000 0.0000 34. (0.00007) RY*( 2)Cl 3 s( 7.35%)p12.60( 92.65%) 35. (0.00007) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 36. (0.00001) RY*( 4)Cl 3 s( 78.11%)p 0.28( 21.89%) 37. (0.00022) RY*( 1)Cl 4 s( 14.53%)p 5.88( 85.47%) 0.0033 0.3812 0.0047 -0.7170 -0.0036 0.5835 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 7.35%)p12.60( 92.65%) 39. (0.00007) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 40. (0.00001) RY*( 4)Cl 4 s( 78.11%)p 0.28( 21.89%) 41. (0.00040) RY*( 1)Cl 5 s( 55.57%)p 0.80( 44.43%) 0.0002 0.7455 0.0000 0.0000 0.0000 0.0000 0.0056 0.6665 42. (0.00023) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0015 0.3576 -0.0013 0.9339 0.0000 0.0000 43. (0.00012) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0040 0.9339 0.0005 -0.3576 0.0000 0.0000 44. (0.00008) RY*( 4)Cl 5 s( 44.43%)p 1.25( 55.57%) 45. (0.00040) RY*( 1)Cl 6 s( 55.57%)p 0.80( 44.43%) 0.0002 0.7455 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.6665 46. (0.00023) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0015 0.3576 -0.0013 0.9339 0.0000 0.0000 47. (0.00012) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0040 0.9339 0.0005 -0.3576 0.0000 0.0000 48. (0.00008) RY*( 4)Cl 6 s( 44.43%)p 1.25( 55.57%) 49. (0.00015) RY*( 1)Br 7 s( 11.10%)p 8.01( 88.90%) -0.0048 0.3331 0.0097 -0.2032 0.0043 -0.9207 0.0000 0.0000 50. (0.00014) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 1.0000 51. (0.00009) RY*( 3)Br 7 s( 0.59%)p99.99( 99.41%) 52. (0.00001) RY*( 4)Br 7 s( 88.32%)p 0.13( 11.68%) 53. (0.00015) RY*( 1)Br 8 s( 11.10%)p 8.01( 88.90%) -0.0048 0.3331 -0.0097 0.2032 -0.0043 0.9207 0.0000 0.0000 54. (0.00014) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 1.0000 55. (0.00009) RY*( 3)Br 8 s( 0.59%)p99.99( 99.41%) 56. (0.00001) RY*( 4)Br 8 s( 88.32%)p 0.13( 11.68%) 57. (0.09801) BD*( 1)Al 1 -Cl 4 ( 81.87%) 0.9048*Al 1 s( 28.49%)p 2.51( 71.51%) 0.5337 0.0106 -0.7040 -0.0608 0.4613 0.0540 0.0000 0.0000 ( 18.13%) -0.4258*Cl 4 s( 21.51%)p 3.65( 78.49%) 0.4638 0.0015 0.6798 0.0060 -0.5681 -0.0052 0.0000 0.0000 58. (0.18402) BD*( 1)Al 1 -Cl 5 ( 87.56%) 0.9358*Al 1 s( 21.41%)p 3.67( 78.59%) 0.4626 -0.0130 -0.0016 -0.0014 -0.5337 -0.0314 0.7055 0.0477 ( 12.44%) -0.3526*Cl 5 s( 15.45%)p 5.47( 84.55%) 0.3930 0.0019 -0.0063 0.0000 0.7071 0.0010 -0.5878 0.0027 59. (0.18402) BD*( 1)Al 1 -Cl 6 ( 87.56%) 0.9358*Al 1 s( 21.41%)p 3.67( 78.59%) 0.4626 -0.0130 -0.0016 -0.0014 -0.5337 -0.0314 -0.7055 -0.0477 ( 12.44%) -0.3526*Cl 6 s( 15.45%)p 5.47( 84.55%) 0.3930 0.0019 -0.0063 0.0000 0.7071 0.0010 0.5878 -0.0027 60. (0.09197) BD*( 1)Al 1 -Br 7 ( 77.50%) 0.8803*Al 1 s( 28.63%)p 2.49( 71.37%) 0.5350 0.0059 0.7044 0.0669 0.4578 0.0594 0.0000 0.0000 ( 22.50%) -0.4744*Br 7 s( 16.24%)p 5.16( 83.76%) 0.4030 -0.0002 -0.7093 -0.0106 -0.5782 -0.0100 0.0000 0.0000 61. (0.09801) BD*( 1)Al 2 -Cl 3 ( 81.87%) 0.9048*Al 2 s( 28.49%)p 2.51( 71.51%) 0.5337 0.0106 0.7040 0.0608 -0.4613 -0.0540 0.0000 0.0000 ( 18.13%) -0.4258*Cl 3 s( 21.51%)p 3.65( 78.49%) 0.4638 0.0015 -0.6798 -0.0060 0.5681 0.0052 0.0000 0.0000 62. (0.18402) BD*( 1)Al 2 -Cl 5 ( 87.56%) 0.9358*Al 2 s( 21.41%)p 3.67( 78.59%) -0.4626 0.0130 -0.0016 -0.0014 -0.5337 -0.0314 -0.7055 -0.0477 ( 12.44%) -0.3526*Cl 5 s( 15.45%)p 5.47( 84.55%) -0.3930 -0.0019 -0.0063 0.0000 0.7071 0.0010 0.5878 -0.0027 63. (0.18402) BD*( 1)Al 2 -Cl 6 ( 87.56%) 0.9358*Al 2 s( 21.41%)p 3.67( 78.59%) -0.4626 0.0130 -0.0016 -0.0014 -0.5337 -0.0314 0.7055 0.0477 ( 12.44%) -0.3526*Cl 6 s( 15.45%)p 5.47( 84.55%) -0.3930 -0.0019 -0.0063 0.0000 0.7071 0.0010 -0.5878 0.0027 64. (0.09197) BD*( 1)Al 2 -Br 8 ( 77.50%) 0.8803*Al 2 s( 28.63%)p 2.49( 71.37%) 0.5350 0.0059 -0.7044 -0.0669 -0.4578 -0.0594 0.0000 0.0000 ( 22.50%) -0.4744*Br 8 s( 16.24%)p 5.16( 83.76%) 0.4030 -0.0002 0.7093 0.0106 0.5782 0.0100 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 4 90.0 145.7 -- -- -- 90.0 320.1 5.6 2. BD ( 1)Al 1 -Cl 5 39.8 270.0 36.9 269.7 2.9 129.6 90.5 10.7 3. BD ( 1)Al 1 -Cl 6 140.2 270.0 143.1 269.7 2.9 50.4 90.5 10.7 4. BD ( 1)Al 1 -Br 7 90.0 34.3 -- -- -- 90.0 219.3 5.0 5. BD ( 1)Al 2 -Cl 3 90.0 325.7 -- -- -- 90.0 140.1 5.6 6. BD ( 1)Al 2 -Cl 5 39.8 90.0 36.9 89.7 2.9 129.6 270.5 10.7 7. BD ( 1)Al 2 -Cl 6 140.2 90.0 143.1 89.7 2.9 50.4 270.5 10.7 8. BD ( 1)Al 2 -Br 8 90.0 214.3 -- -- -- 90.0 39.3 5.0 9. LP ( 1)Cl 3 -- -- 90.0 345.1 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 235.9 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 1)Cl 4 -- -- 90.0 165.1 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 55.9 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 90.0 0.5 -- -- -- -- 17. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 18. LP ( 2)Cl 6 -- -- 90.0 0.5 -- -- -- -- 20. LP ( 2)Br 7 -- -- 90.0 124.4 -- -- -- -- 21. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Br 8 -- -- 90.0 304.4 -- -- -- -- 24. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 58. BD*( 1)Al 1 -Cl 5 39.8 270.0 36.9 269.7 2.9 129.6 90.5 10.7 59. BD*( 1)Al 1 -Cl 6 140.2 270.0 143.1 269.7 2.9 50.4 90.5 10.7 62. BD*( 1)Al 2 -Cl 5 39.8 90.0 36.9 89.7 2.9 129.6 270.5 10.7 63. BD*( 1)Al 2 -Cl 6 140.2 90.0 143.1 89.7 2.9 50.4 270.5 10.7 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 4 / 28. RY*( 4)Al 1 0.56 5.26 0.049 1. BD ( 1)Al 1 -Cl 4 / 58. BD*( 1)Al 1 -Cl 5 2.96 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 59. BD*( 1)Al 1 -Cl 6 2.96 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 7 1.82 0.60 0.030 2. BD ( 1)Al 1 -Cl 5 / 30. RY*( 2)Al 2 0.77 0.89 0.024 2. BD ( 1)Al 1 -Cl 5 / 31. RY*( 3)Al 2 0.51 0.79 0.018 2. BD ( 1)Al 1 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 2.43 0.63 0.035 2. BD ( 1)Al 1 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 2.71 0.56 0.036 2. BD ( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 2.16 0.61 0.033 2. BD ( 1)Al 1 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 0.90 0.63 0.022 2. BD ( 1)Al 1 -Cl 5 / 62. BD*( 1)Al 2 -Cl 5 2.43 0.56 0.034 2. BD ( 1)Al 1 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 3.51 0.56 0.041 2. BD ( 1)Al 1 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.81 0.61 0.020 3. BD ( 1)Al 1 -Cl 6 / 30. RY*( 2)Al 2 0.77 0.89 0.024 3. BD ( 1)Al 1 -Cl 6 / 31. RY*( 3)Al 2 0.51 0.79 0.018 3. BD ( 1)Al 1 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 2.43 0.63 0.035 3. BD ( 1)Al 1 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 2.71 0.56 0.036 3. BD ( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 2.16 0.61 0.033 3. BD ( 1)Al 1 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 0.90 0.63 0.022 3. BD ( 1)Al 1 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 3.51 0.56 0.041 3. BD ( 1)Al 1 -Cl 6 / 63. BD*( 1)Al 2 -Cl 6 2.43 0.56 0.034 3. BD ( 1)Al 1 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.81 0.61 0.020 4. BD ( 1)Al 1 -Br 7 / 28. RY*( 4)Al 1 0.70 5.20 0.054 4. BD ( 1)Al 1 -Br 7 / 57. BD*( 1)Al 1 -Cl 4 2.35 0.57 0.033 4. BD ( 1)Al 1 -Br 7 / 58. BD*( 1)Al 1 -Cl 5 3.33 0.49 0.038 4. BD ( 1)Al 1 -Br 7 / 59. BD*( 1)Al 1 -Cl 6 3.33 0.49 0.038 5. BD ( 1)Al 2 -Cl 3 / 32. RY*( 4)Al 2 0.56 5.26 0.049 5. BD ( 1)Al 2 -Cl 3 / 62. BD*( 1)Al 2 -Cl 5 2.96 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 63. BD*( 1)Al 2 -Cl 6 2.96 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 64. BD*( 1)Al 2 -Br 8 1.82 0.60 0.030 6. BD ( 1)Al 2 -Cl 5 / 26. RY*( 2)Al 1 0.77 0.89 0.024 6. BD ( 1)Al 2 -Cl 5 / 27. RY*( 3)Al 1 0.51 0.79 0.018 6. BD ( 1)Al 2 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 0.90 0.63 0.022 6. BD ( 1)Al 2 -Cl 5 / 58. BD*( 1)Al 1 -Cl 5 2.43 0.56 0.034 6. BD ( 1)Al 2 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 3.51 0.56 0.041 6. BD ( 1)Al 2 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.81 0.61 0.020 6. BD ( 1)Al 2 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 2.43 0.63 0.035 6. BD ( 1)Al 2 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 2.71 0.56 0.036 6. BD ( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 2.16 0.61 0.033 7. BD ( 1)Al 2 -Cl 6 / 26. RY*( 2)Al 1 0.77 0.89 0.024 7. BD ( 1)Al 2 -Cl 6 / 27. RY*( 3)Al 1 0.51 0.79 0.018 7. BD ( 1)Al 2 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 0.90 0.63 0.022 7. BD ( 1)Al 2 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 3.51 0.56 0.041 7. BD ( 1)Al 2 -Cl 6 / 59. BD*( 1)Al 1 -Cl 6 2.43 0.56 0.034 7. BD ( 1)Al 2 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.81 0.61 0.020 7. BD ( 1)Al 2 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 2.43 0.63 0.035 7. BD ( 1)Al 2 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 2.71 0.56 0.036 7. BD ( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 2.16 0.61 0.033 8. BD ( 1)Al 2 -Br 8 / 32. RY*( 4)Al 2 0.70 5.20 0.054 8. BD ( 1)Al 2 -Br 8 / 61. BD*( 1)Al 2 -Cl 3 2.35 0.57 0.033 8. BD ( 1)Al 2 -Br 8 / 62. BD*( 1)Al 2 -Cl 5 3.33 0.49 0.038 8. BD ( 1)Al 2 -Br 8 / 63. BD*( 1)Al 2 -Cl 6 3.33 0.49 0.038 9. LP ( 1)Cl 3 / 29. RY*( 1)Al 2 1.43 0.94 0.033 9. LP ( 1)Cl 3 / 30. RY*( 2)Al 2 3.40 0.94 0.051 9. LP ( 1)Cl 3 / 32. RY*( 4)Al 2 0.68 5.32 0.054 9. LP ( 1)Cl 3 / 36. RY*( 4)Cl 3 0.55 5.81 0.051 9. LP ( 1)Cl 3 / 64. BD*( 1)Al 2 -Br 8 0.83 0.66 0.021 10. LP ( 2)Cl 3 / 28. RY*( 4)Al 1 0.93 5.03 0.062 10. LP ( 2)Cl 3 / 30. RY*( 2)Al 2 1.47 0.65 0.028 10. LP ( 2)Cl 3 / 55. RY*( 3)Br 8 0.70 1.22 0.027 10. LP ( 2)Cl 3 / 56. RY*( 4)Br 8 0.75 16.11 0.100 10. LP ( 2)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 4.54 0.32 0.035 10. LP ( 2)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 4.54 0.32 0.035 10. LP ( 2)Cl 3 / 64. BD*( 1)Al 2 -Br 8 7.19 0.37 0.046 11. LP ( 3)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 7.67 0.31 0.045 11. LP ( 3)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 7.67 0.31 0.045 12. LP ( 1)Cl 4 / 25. RY*( 1)Al 1 1.43 0.94 0.033 12. LP ( 1)Cl 4 / 26. RY*( 2)Al 1 3.40 0.94 0.051 12. LP ( 1)Cl 4 / 28. RY*( 4)Al 1 0.68 5.32 0.054 12. LP ( 1)Cl 4 / 40. RY*( 4)Cl 4 0.55 5.81 0.051 12. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 7 0.83 0.66 0.021 13. LP ( 2)Cl 4 / 26. RY*( 2)Al 1 1.47 0.65 0.028 13. LP ( 2)Cl 4 / 32. RY*( 4)Al 2 0.93 5.03 0.062 13. LP ( 2)Cl 4 / 51. RY*( 3)Br 7 0.70 1.22 0.027 13. LP ( 2)Cl 4 / 52. RY*( 4)Br 7 0.75 16.11 0.100 13. LP ( 2)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 4.54 0.32 0.035 13. LP ( 2)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 4.54 0.32 0.035 13. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 7 7.19 0.37 0.046 14. LP ( 3)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 7.67 0.31 0.045 14. LP ( 3)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 7.67 0.31 0.045 15. LP ( 1)Cl 5 / 27. RY*( 3)Al 1 1.74 0.88 0.035 15. LP ( 1)Cl 5 / 31. RY*( 3)Al 2 1.74 0.88 0.035 15. LP ( 1)Cl 5 / 41. RY*( 1)Cl 5 0.52 6.39 0.052 15. LP ( 1)Cl 5 / 58. BD*( 1)Al 1 -Cl 5 0.90 0.65 0.023 15. LP ( 1)Cl 5 / 59. BD*( 1)Al 1 -Cl 6 1.01 0.65 0.024 15. LP ( 1)Cl 5 / 62. BD*( 1)Al 2 -Cl 5 0.90 0.65 0.023 15. LP ( 1)Cl 5 / 63. BD*( 1)Al 2 -Cl 6 1.01 0.65 0.024 16. LP ( 2)Cl 5 / 57. BD*( 1)Al 1 -Cl 4 3.45 0.46 0.036 16. LP ( 2)Cl 5 / 60. BD*( 1)Al 1 -Br 7 3.29 0.43 0.034 16. LP ( 2)Cl 5 / 61. BD*( 1)Al 2 -Cl 3 3.45 0.46 0.036 16. LP ( 2)Cl 5 / 64. BD*( 1)Al 2 -Br 8 3.29 0.43 0.034 17. LP ( 1)Cl 6 / 27. RY*( 3)Al 1 1.74 0.88 0.035 17. LP ( 1)Cl 6 / 31. RY*( 3)Al 2 1.74 0.88 0.035 17. LP ( 1)Cl 6 / 45. RY*( 1)Cl 6 0.52 6.39 0.052 17. LP ( 1)Cl 6 / 58. BD*( 1)Al 1 -Cl 5 1.01 0.65 0.024 17. LP ( 1)Cl 6 / 59. BD*( 1)Al 1 -Cl 6 0.90 0.65 0.023 17. LP ( 1)Cl 6 / 62. BD*( 1)Al 2 -Cl 5 1.01 0.65 0.024 17. LP ( 1)Cl 6 / 63. BD*( 1)Al 2 -Cl 6 0.90 0.65 0.023 18. LP ( 2)Cl 6 / 57. BD*( 1)Al 1 -Cl 4 3.45 0.46 0.036 18. LP ( 2)Cl 6 / 60. BD*( 1)Al 1 -Br 7 3.29 0.43 0.034 18. LP ( 2)Cl 6 / 61. BD*( 1)Al 2 -Cl 3 3.45 0.46 0.036 18. LP ( 2)Cl 6 / 64. BD*( 1)Al 2 -Br 8 3.29 0.43 0.034 19. LP ( 1)Br 7 / 25. RY*( 1)Al 1 4.97 0.94 0.061 19. LP ( 1)Br 7 / 28. RY*( 4)Al 1 0.84 5.31 0.060 19. LP ( 1)Br 7 / 52. RY*( 4)Br 7 0.91 16.39 0.110 19. LP ( 1)Br 7 / 57. BD*( 1)Al 1 -Cl 4 0.79 0.68 0.021 20. LP ( 2)Br 7 / 26. RY*( 2)Al 1 1.35 0.63 0.026 20. LP ( 2)Br 7 / 28. RY*( 4)Al 1 0.62 5.00 0.050 20. LP ( 2)Br 7 / 32. RY*( 4)Al 2 1.04 5.00 0.065 20. LP ( 2)Br 7 / 40. RY*( 4)Cl 4 0.90 5.49 0.064 20. LP ( 2)Br 7 / 57. BD*( 1)Al 1 -Cl 4 7.05 0.37 0.046 20. LP ( 2)Br 7 / 58. BD*( 1)Al 1 -Cl 5 4.38 0.30 0.033 20. LP ( 2)Br 7 / 59. BD*( 1)Al 1 -Cl 6 4.38 0.30 0.033 21. LP ( 3)Br 7 / 58. BD*( 1)Al 1 -Cl 5 6.93 0.29 0.041 21. LP ( 3)Br 7 / 59. BD*( 1)Al 1 -Cl 6 6.93 0.29 0.041 22. LP ( 1)Br 8 / 29. RY*( 1)Al 2 4.97 0.94 0.061 22. LP ( 1)Br 8 / 32. RY*( 4)Al 2 0.84 5.31 0.060 22. LP ( 1)Br 8 / 56. RY*( 4)Br 8 0.91 16.39 0.110 22. LP ( 1)Br 8 / 61. BD*( 1)Al 2 -Cl 3 0.79 0.68 0.021 23. LP ( 2)Br 8 / 28. RY*( 4)Al 1 1.04 5.00 0.065 23. LP ( 2)Br 8 / 30. RY*( 2)Al 2 1.35 0.63 0.026 23. LP ( 2)Br 8 / 32. RY*( 4)Al 2 0.62 5.00 0.050 23. LP ( 2)Br 8 / 36. RY*( 4)Cl 3 0.90 5.49 0.064 23. LP ( 2)Br 8 / 61. BD*( 1)Al 2 -Cl 3 7.05 0.37 0.046 23. LP ( 2)Br 8 / 62. BD*( 1)Al 2 -Cl 5 4.38 0.30 0.033 23. LP ( 2)Br 8 / 63. BD*( 1)Al 2 -Cl 6 4.38 0.30 0.033 24. LP ( 3)Br 8 / 62. BD*( 1)Al 2 -Cl 5 6.93 0.29 0.041 24. LP ( 3)Br 8 / 63. BD*( 1)Al 2 -Cl 6 6.93 0.29 0.041 58. BD*( 1)Al 1 -Cl 5 / 26. RY*( 2)Al 1 0.65 0.33 0.042 58. BD*( 1)Al 1 -Cl 5 / 28. RY*( 4)Al 1 2.34 4.71 0.308 58. BD*( 1)Al 1 -Cl 5 / 32. RY*( 4)Al 2 1.87 4.71 0.276 58. BD*( 1)Al 1 -Cl 5 / 38. RY*( 2)Cl 4 0.59 1.38 0.084 58. BD*( 1)Al 1 -Cl 5 / 41. RY*( 1)Cl 5 2.44 5.73 0.348 58. BD*( 1)Al 1 -Cl 5 / 42. RY*( 2)Cl 5 1.63 1.12 0.126 58. BD*( 1)Al 1 -Cl 5 / 44. RY*( 4)Cl 5 1.99 2.85 0.222 58. BD*( 1)Al 1 -Cl 5 / 46. RY*( 2)Cl 6 1.03 1.12 0.100 58. BD*( 1)Al 1 -Cl 5 / 51. RY*( 3)Br 7 0.54 0.90 0.065 58. BD*( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.91 0.05 0.016 59. BD*( 1)Al 1 -Cl 6 / 26. RY*( 2)Al 1 0.65 0.33 0.042 59. BD*( 1)Al 1 -Cl 6 / 28. RY*( 4)Al 1 2.34 4.71 0.308 59. BD*( 1)Al 1 -Cl 6 / 32. RY*( 4)Al 2 1.87 4.71 0.276 59. BD*( 1)Al 1 -Cl 6 / 38. RY*( 2)Cl 4 0.59 1.38 0.084 59. BD*( 1)Al 1 -Cl 6 / 42. RY*( 2)Cl 5 1.03 1.12 0.100 59. BD*( 1)Al 1 -Cl 6 / 45. RY*( 1)Cl 6 2.44 5.73 0.348 59. BD*( 1)Al 1 -Cl 6 / 46. RY*( 2)Cl 6 1.63 1.12 0.126 59. BD*( 1)Al 1 -Cl 6 / 48. RY*( 4)Cl 6 1.99 2.85 0.222 59. BD*( 1)Al 1 -Cl 6 / 51. RY*( 3)Br 7 0.54 0.90 0.065 59. BD*( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.91 0.05 0.016 62. BD*( 1)Al 2 -Cl 5 / 28. RY*( 4)Al 1 1.87 4.71 0.276 62. BD*( 1)Al 2 -Cl 5 / 30. RY*( 2)Al 2 0.65 0.33 0.042 62. BD*( 1)Al 2 -Cl 5 / 32. RY*( 4)Al 2 2.34 4.71 0.308 62. BD*( 1)Al 2 -Cl 5 / 34. RY*( 2)Cl 3 0.59 1.38 0.084 62. BD*( 1)Al 2 -Cl 5 / 41. RY*( 1)Cl 5 2.44 5.73 0.348 62. BD*( 1)Al 2 -Cl 5 / 42. RY*( 2)Cl 5 1.63 1.12 0.126 62. BD*( 1)Al 2 -Cl 5 / 44. RY*( 4)Cl 5 1.99 2.85 0.222 62. BD*( 1)Al 2 -Cl 5 / 46. RY*( 2)Cl 6 1.03 1.12 0.100 62. BD*( 1)Al 2 -Cl 5 / 55. RY*( 3)Br 8 0.54 0.90 0.065 62. BD*( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.91 0.05 0.016 63. BD*( 1)Al 2 -Cl 6 / 28. RY*( 4)Al 1 1.87 4.71 0.276 63. BD*( 1)Al 2 -Cl 6 / 30. RY*( 2)Al 2 0.65 0.33 0.042 63. BD*( 1)Al 2 -Cl 6 / 32. RY*( 4)Al 2 2.34 4.71 0.308 63. BD*( 1)Al 2 -Cl 6 / 34. RY*( 2)Cl 3 0.59 1.38 0.084 63. BD*( 1)Al 2 -Cl 6 / 42. RY*( 2)Cl 5 1.03 1.12 0.100 63. BD*( 1)Al 2 -Cl 6 / 45. RY*( 1)Cl 6 2.44 5.73 0.348 63. BD*( 1)Al 2 -Cl 6 / 46. RY*( 2)Cl 6 1.63 1.12 0.126 63. BD*( 1)Al 2 -Cl 6 / 48. RY*( 4)Cl 6 1.99 2.85 0.222 63. BD*( 1)Al 2 -Cl 6 / 55. RY*( 3)Br 8 0.54 0.90 0.065 63. BD*( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.91 0.05 0.016 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96207 -0.58919 58(g),59(g),60(g),28(g) 2. BD ( 1)Al 1 -Cl 5 1.95032 -0.59111 63(v),59(g),62(g),57(g) 60(g),61(v),64(v),30(v) 31(v) 3. BD ( 1)Al 1 -Cl 6 1.95032 -0.59111 62(v),58(g),63(g),57(g) 60(g),61(v),64(v),30(v) 31(v) 4. BD ( 1)Al 1 -Br 7 1.95186 -0.52800 58(g),59(g),57(g),28(g) 5. BD ( 1)Al 2 -Cl 3 1.96207 -0.58919 62(g),63(g),64(g),32(g) 6. BD ( 1)Al 2 -Cl 5 1.95032 -0.59111 59(v),63(g),58(g),61(g) 64(g),57(v),60(v),26(v) 27(v) 7. BD ( 1)Al 2 -Cl 6 1.95032 -0.59111 58(v),62(g),59(g),61(g) 64(g),57(v),60(v),26(v) 27(v) 8. BD ( 1)Al 2 -Br 8 1.95186 -0.52800 62(g),63(g),61(g),32(g) 9. LP ( 1)Cl 3 1.98015 -0.64757 30(v),29(v),64(v),32(v) 36(g) 10. LP ( 2)Cl 3 1.92865 -0.35650 64(v),62(v),63(v),30(v) 28(r),56(r),55(r) 11. LP ( 3)Cl 3 1.92568 -0.34469 62(v),63(v) 12. LP ( 1)Cl 4 1.98015 -0.64757 26(v),25(v),60(v),28(v) 40(g) 13. LP ( 2)Cl 4 1.92865 -0.35650 60(v),58(v),59(v),26(v) 32(r),52(r),51(r) 14. LP ( 3)Cl 4 1.92568 -0.34469 58(v),59(v) 15. LP ( 1)Cl 5 1.97219 -0.68566 27(v),31(v),59(v),63(v) 58(g),62(g),41(g) 16. LP ( 2)Cl 5 1.94737 -0.41939 57(v),61(v),60(v),64(v) 17. LP ( 1)Cl 6 1.97219 -0.68566 27(v),31(v),58(v),62(v) 59(g),63(g),45(g) 18. LP ( 2)Cl 6 1.94737 -0.41939 57(v),61(v),60(v),64(v) 19. LP ( 1)Br 7 1.97959 -0.64246 25(v),52(g),28(v),57(v) 20. LP ( 2)Br 7 1.92932 -0.33101 57(v),58(v),59(v),26(v) 32(r),40(r),28(v) 21. LP ( 3)Br 7 1.92889 -0.32026 58(v),59(v) 22. LP ( 1)Br 8 1.97959 -0.64246 29(v),56(g),32(v),61(v) 23. LP ( 2)Br 8 1.92932 -0.33101 61(v),62(v),63(v),30(v) 28(r),36(r),32(v) 24. LP ( 3)Br 8 1.92889 -0.32026 62(v),63(v) 25. RY*( 1)Al 1 0.01398 0.29521 26. RY*( 2)Al 1 0.01194 0.29538 27. RY*( 3)Al 1 0.00766 0.19835 28. RY*( 4)Al 1 0.00040 4.67157 29. RY*( 1)Al 2 0.01398 0.29521 30. RY*( 2)Al 2 0.01194 0.29538 31. RY*( 3)Al 2 0.00766 0.19835 32. RY*( 4)Al 2 0.00040 4.67157 33. RY*( 1)Cl 3 0.00022 2.64516 34. RY*( 2)Cl 3 0.00007 1.35089 35. RY*( 3)Cl 3 0.00007 0.72997 36. RY*( 4)Cl 3 0.00001 5.15750 37. RY*( 1)Cl 4 0.00022 2.64516 38. RY*( 2)Cl 4 0.00007 1.35089 39. RY*( 3)Cl 4 0.00007 0.72997 40. RY*( 4)Cl 4 0.00001 5.15750 41. RY*( 1)Cl 5 0.00040 5.70019 42. RY*( 2)Cl 5 0.00023 1.08151 43. RY*( 3)Cl 5 0.00012 0.74552 44. RY*( 4)Cl 5 0.00008 2.82044 45. RY*( 1)Cl 6 0.00040 5.70019 46. RY*( 2)Cl 6 0.00023 1.08151 47. RY*( 3)Cl 6 0.00012 0.74552 48. RY*( 4)Cl 6 0.00008 2.82044 49. RY*( 1)Br 7 0.00015 3.28780 50. RY*( 2)Br 7 0.00014 0.54292 51. RY*( 3)Br 7 0.00009 0.86719 52. RY*( 4)Br 7 0.00001 15.74887 53. RY*( 1)Br 8 0.00015 3.28780 54. RY*( 2)Br 8 0.00014 0.54292 55. RY*( 3)Br 8 0.00009 0.86719 56. RY*( 4)Br 8 0.00001 15.74887 57. BD*( 1)Al 1 -Cl 4 0.09801 0.04054 58. BD*( 1)Al 1 -Cl 5 0.18402 -0.03357 62(g),63(v),59(g),41(g) 28(g),44(g),32(v),42(g) 46(v),26(g),60(g),38(v) 51(v) 59. BD*( 1)Al 1 -Cl 6 0.18402 -0.03357 63(g),62(v),58(g),45(g) 28(g),48(g),32(v),46(g) 42(v),26(g),60(g),38(v) 51(v) 60. BD*( 1)Al 1 -Br 7 0.09197 0.01418 61. BD*( 1)Al 2 -Cl 3 0.09801 0.04054 62. BD*( 1)Al 2 -Cl 5 0.18402 -0.03357 58(g),59(v),63(g),41(g) 32(g),44(g),28(v),42(g) 46(v),30(g),64(g),34(v) 55(v) 63. BD*( 1)Al 2 -Cl 6 0.18402 -0.03357 59(g),58(v),62(g),45(g) 32(g),48(g),28(v),46(g) 42(v),30(g),64(g),34(v) 55(v) 64. BD*( 1)Al 2 -Br 8 0.09197 0.01418 ------------------------------- Total Lewis 162.81284 ( 99.2761%) Valence non-Lewis 1.11603 ( 0.6805%) Rydberg non-Lewis 0.07114 ( 0.0434%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.013193515 0.046000878 0.000000000 2 13 0.013193515 -0.046000878 0.000000000 3 17 -0.004250624 0.007055247 0.000000000 4 17 0.004250624 -0.007055247 0.000000000 5 17 0.000000000 0.000000000 -0.007054788 6 17 0.000000000 0.000000000 0.007054788 7 35 -0.001187197 -0.010428082 0.000000000 8 35 0.001187197 0.010428082 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046000878 RMS 0.014485390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026514174 RMS 0.011165222 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07448 0.08882 0.08882 0.12310 Eigenvalues --- 0.12310 0.12995 0.13128 0.13911 0.14677 Eigenvalues --- 0.16285 0.16285 0.16285 0.16285 0.16839 Eigenvalues --- 0.18502 0.18502 0.25000 RFO step: Lambda=-2.10195341D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06682430 RMS(Int)= 0.00312644 Iteration 2 RMS(Cart)= 0.00289671 RMS(Int)= 0.00111695 Iteration 3 RMS(Cart)= 0.00000361 RMS(Int)= 0.00111695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111695 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17634 -0.00578 0.00000 -0.02806 -0.02806 4.14829 R2 4.48305 0.00696 0.00000 0.04830 0.04830 4.53136 R3 4.48305 0.00696 0.00000 0.04830 0.04830 4.53136 R4 4.51645 -0.00922 0.00000 -0.08398 -0.08398 4.43246 R5 4.17634 -0.00578 0.00000 -0.02806 -0.02806 4.14829 R6 4.48305 0.00696 0.00000 0.04830 0.04830 4.53136 R7 4.48305 0.00696 0.00000 0.04830 0.04830 4.53136 R8 4.51645 -0.00922 0.00000 -0.08398 -0.08398 4.43246 A1 1.93907 0.00287 0.00000 0.00029 -0.00188 1.93720 A2 1.93907 0.00287 0.00000 0.00029 -0.00188 1.93720 A3 1.94550 0.01072 0.00000 0.08171 0.08066 2.02616 A4 1.75403 -0.02651 0.00000 -0.11192 -0.11300 1.64103 A5 1.93911 0.00336 0.00000 0.00535 0.00367 1.94278 A6 1.93911 0.00336 0.00000 0.00535 0.00367 1.94278 A7 1.93907 0.00287 0.00000 0.00029 -0.00188 1.93720 A8 1.93907 0.00287 0.00000 0.00029 -0.00188 1.93720 A9 1.94550 0.01072 0.00000 0.08171 0.08066 2.02616 A10 1.75403 -0.02651 0.00000 -0.11192 -0.11300 1.64103 A11 1.93911 0.00336 0.00000 0.00535 0.00367 1.94278 A12 1.93911 0.00336 0.00000 0.00535 0.00367 1.94278 A13 1.38756 0.02651 0.00000 0.11192 0.11300 1.50056 A14 1.38756 0.02651 0.00000 0.11192 0.11300 1.50056 D1 2.05326 -0.00964 0.00000 -0.05916 -0.05817 1.99509 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.05332 0.00889 0.00000 0.05128 0.05066 -2.00266 D4 -2.05326 0.00964 0.00000 0.05916 0.05817 -1.99509 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.05332 -0.00889 0.00000 -0.05128 -0.05066 2.00266 D7 2.05326 -0.00964 0.00000 -0.05916 -0.05817 1.99509 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.05332 0.00889 0.00000 0.05128 0.05066 -2.00266 D10 -2.05326 0.00964 0.00000 0.05916 0.05817 -1.99509 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05332 -0.00889 0.00000 -0.05128 -0.05066 2.00266 Item Value Threshold Converged? Maximum Force 0.026514 0.000450 NO RMS Force 0.011165 0.000300 NO Maximum Displacement 0.211970 0.001800 NO RMS Displacement 0.067337 0.001200 NO Predicted change in Energy=-1.161099D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.575062 1.530517 0.000000 2 13 0 0.575062 -1.530517 0.000000 3 17 0 2.729144 -1.953293 0.000000 4 17 0 -2.729144 1.953293 0.000000 5 17 0 0.000000 0.000000 1.754054 6 17 0 0.000000 0.000000 -1.754054 7 35 0 0.842886 3.398955 0.000000 8 35 0 -0.842886 -3.398955 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.269971 0.000000 3 Cl 4.801532 2.195179 0.000000 4 Cl 2.195179 4.801532 6.712252 0.000000 5 Cl 2.397891 2.397891 3.786857 3.786857 0.000000 6 Cl 2.397891 2.397891 3.786857 3.786857 3.508107 7 Br 2.345557 4.936743 5.674904 3.853484 3.916639 8 Br 4.936743 2.345557 3.853484 5.674904 3.916639 6 7 8 6 Cl 0.000000 7 Br 3.916639 0.000000 8 Br 3.916639 7.003815 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.634986 0.000000 2 13 0 0.000000 -1.634986 0.000000 3 17 0 1.867746 -2.788388 0.000000 4 17 0 -1.867746 2.788388 0.000000 5 17 0 0.000000 0.000000 1.754054 6 17 0 0.000000 0.000000 -1.754054 7 35 0 1.984519 2.885314 0.000000 8 35 0 -1.984519 -2.885314 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5839678 0.2077576 0.1762371 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 140.1485101837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.81D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001327 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4650857169 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 3.7547 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1112. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008350438 0.021068240 0.000000000 2 13 0.008350438 -0.021068240 0.000000000 3 17 -0.002043341 0.004325510 0.000000000 4 17 0.002043341 -0.004325510 0.000000000 5 17 0.000000000 0.000000000 -0.007279669 6 17 0.000000000 0.000000000 0.007279669 7 35 0.001800587 -0.002750031 0.000000000 8 35 -0.001800587 0.002750031 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021068240 RMS 0.007072742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015381363 RMS 0.006277542 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.61D-02 DEPred=-1.16D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0083D+00 Trust test= 1.39D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07890 0.08882 0.09065 0.09594 Eigenvalues --- 0.12310 0.12758 0.13009 0.13300 0.14618 Eigenvalues --- 0.14618 0.14659 0.14659 0.15589 0.17262 Eigenvalues --- 0.18456 0.18502 0.22093 RFO step: Lambda=-2.26563715D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.24010. Iteration 1 RMS(Cart)= 0.10201987 RMS(Int)= 0.00756335 Iteration 2 RMS(Cart)= 0.00591445 RMS(Int)= 0.00414042 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00414042 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00414042 ClnCor: largest displacement from symmetrization is 1.68D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14829 -0.00284 -0.03479 0.00010 -0.03470 4.11359 R2 4.53136 0.00234 0.05990 -0.01895 0.04096 4.57231 R3 4.53136 0.00234 0.05990 -0.01895 0.04096 4.57231 R4 4.43246 -0.00110 -0.10415 0.08296 -0.02119 4.41127 R5 4.14829 -0.00284 -0.03479 0.00010 -0.03470 4.11359 R6 4.53136 0.00234 0.05990 -0.01895 0.04096 4.57231 R7 4.53136 0.00234 0.05990 -0.01895 0.04096 4.57231 R8 4.43246 -0.00110 -0.10415 0.08296 -0.02119 4.41127 A1 1.93720 0.00073 -0.00233 -0.00900 -0.01936 1.91784 A2 1.93720 0.00073 -0.00233 -0.00900 -0.01936 1.91784 A3 2.02616 0.00682 0.10003 0.02946 0.12590 2.15206 A4 1.64103 -0.01538 -0.14013 -0.02344 -0.16718 1.47386 A5 1.94278 0.00143 0.00455 0.00044 -0.00047 1.94231 A6 1.94278 0.00143 0.00455 0.00044 -0.00047 1.94231 A7 1.93720 0.00073 -0.00233 -0.00900 -0.01936 1.91784 A8 1.93720 0.00073 -0.00233 -0.00900 -0.01936 1.91784 A9 2.02616 0.00682 0.10003 0.02946 0.12590 2.15206 A10 1.64103 -0.01538 -0.14013 -0.02344 -0.16718 1.47386 A11 1.94278 0.00143 0.00455 0.00044 -0.00047 1.94231 A12 1.94278 0.00143 0.00455 0.00044 -0.00047 1.94231 A13 1.50056 0.01538 0.14013 0.02344 0.16718 1.66774 A14 1.50056 0.01538 0.14013 0.02344 0.16718 1.66774 D1 1.99509 -0.00598 -0.07214 -0.02277 -0.08988 1.90521 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.00266 0.00516 0.06283 0.01023 0.07049 -1.93217 D4 -1.99509 0.00598 0.07214 0.02277 0.08988 -1.90521 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.00266 -0.00516 -0.06283 -0.01023 -0.07049 1.93217 D7 1.99509 -0.00598 -0.07214 -0.02277 -0.08988 1.90521 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.00266 0.00516 0.06283 0.01023 0.07049 -1.93217 D10 -1.99509 0.00598 0.07214 0.02277 0.08988 -1.90521 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00266 -0.00516 -0.06283 -0.01023 -0.07049 1.93217 Item Value Threshold Converged? Maximum Force 0.015381 0.000450 NO RMS Force 0.006278 0.000300 NO Maximum Displacement 0.283280 0.001800 NO RMS Displacement 0.102236 0.001200 NO Predicted change in Energy=-7.611402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.621806 1.680422 0.000000 2 13 0 0.621806 -1.680422 0.000000 3 17 0 2.782237 -1.947029 0.000000 4 17 0 -2.782237 1.947029 0.000000 5 17 0 0.000000 0.000000 1.625986 6 17 0 0.000000 0.000000 -1.625986 7 35 0 0.889231 3.459728 0.000000 8 35 0 -0.889231 -3.459728 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.583552 0.000000 3 Cl 4.974526 2.176819 0.000000 4 Cl 2.176819 4.974526 6.791690 0.000000 5 Cl 2.419564 2.419564 3.765049 3.765049 0.000000 6 Cl 2.419564 2.419564 3.765049 3.765049 3.251971 7 Br 2.334344 5.147102 5.728568 3.970886 3.924829 8 Br 5.147102 2.334344 3.970886 5.728568 3.924829 6 7 8 6 Cl 0.000000 7 Br 3.924829 0.000000 8 Br 3.924829 7.144354 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.791776 0.000000 2 13 0 0.000000 -1.791776 0.000000 3 17 0 1.933645 -2.791555 0.000000 4 17 0 -1.933645 2.791555 0.000000 5 17 0 0.000000 0.000000 1.625986 6 17 0 0.000000 0.000000 -1.625986 7 35 0 2.034608 2.936123 0.000000 8 35 0 -2.034608 -2.936123 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5806365 0.2026999 0.1688075 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7250073297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.21D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001116 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4727829957 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 3.7531 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001023916 -0.000525868 0.000000000 2 13 -0.001023916 0.000525868 0.000000000 3 17 0.000954712 0.000170809 0.000000000 4 17 -0.000954712 -0.000170809 0.000000000 5 17 0.000000000 0.000000000 0.001871208 6 17 0.000000000 0.000000000 -0.001871208 7 35 0.000237263 -0.000101775 0.000000000 8 35 -0.000237263 0.000101775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001871208 RMS 0.000697236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002008507 RMS 0.000793978 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -7.70D-03 DEPred=-7.61D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 8.4853D-01 1.3656D+00 Trust test= 1.01D+00 RLast= 4.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07910 0.08882 0.09598 0.11457 Eigenvalues --- 0.12119 0.12119 0.12240 0.12240 0.12310 Eigenvalues --- 0.12900 0.12944 0.13631 0.17830 0.18293 Eigenvalues --- 0.18502 0.18524 0.23331 RFO step: Lambda=-4.21648717D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06682. Iteration 1 RMS(Cart)= 0.00870701 RMS(Int)= 0.00018417 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00018072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018072 ClnCor: largest displacement from symmetrization is 8.65D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11359 0.00092 0.00232 0.00345 0.00577 4.11936 R2 4.57231 0.00031 -0.00274 0.00391 0.00117 4.57349 R3 4.57231 0.00031 -0.00274 0.00391 0.00117 4.57349 R4 4.41127 0.00008 0.00142 -0.00021 0.00121 4.41248 R5 4.11359 0.00092 0.00232 0.00345 0.00577 4.11936 R6 4.57231 0.00031 -0.00274 0.00391 0.00117 4.57349 R7 4.57231 0.00031 -0.00274 0.00391 0.00117 4.57349 R8 4.41127 0.00008 0.00142 -0.00021 0.00121 4.41248 A1 1.91784 -0.00054 0.00129 -0.00262 -0.00097 1.91686 A2 1.91784 -0.00054 0.00129 -0.00262 -0.00097 1.91686 A3 2.15206 0.00058 -0.00841 0.00558 -0.00272 2.14934 A4 1.47386 0.00201 0.01117 0.00203 0.01337 1.48722 A5 1.94231 -0.00055 0.00003 -0.00196 -0.00171 1.94060 A6 1.94231 -0.00055 0.00003 -0.00196 -0.00171 1.94060 A7 1.91784 -0.00054 0.00129 -0.00262 -0.00097 1.91686 A8 1.91784 -0.00054 0.00129 -0.00262 -0.00097 1.91686 A9 2.15206 0.00058 -0.00841 0.00558 -0.00272 2.14934 A10 1.47386 0.00201 0.01117 0.00203 0.01337 1.48722 A11 1.94231 -0.00055 0.00003 -0.00196 -0.00171 1.94060 A12 1.94231 -0.00055 0.00003 -0.00196 -0.00171 1.94060 A13 1.66774 -0.00201 -0.01117 -0.00203 -0.01337 1.65437 A14 1.66774 -0.00201 -0.01117 -0.00203 -0.01337 1.65437 D1 1.90521 0.00011 0.00601 -0.00213 0.00363 1.90883 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93217 -0.00015 -0.00471 0.00142 -0.00317 -1.93534 D4 -1.90521 -0.00011 -0.00601 0.00213 -0.00363 -1.90883 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93217 0.00015 0.00471 -0.00142 0.00317 1.93534 D7 1.90521 0.00011 0.00601 -0.00213 0.00363 1.90883 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93217 -0.00015 -0.00471 0.00142 -0.00317 -1.93534 D10 -1.90521 -0.00011 -0.00601 0.00213 -0.00363 -1.90883 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93217 0.00015 0.00471 -0.00142 0.00317 1.93534 Item Value Threshold Converged? Maximum Force 0.002009 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.023353 0.001800 NO RMS Displacement 0.008718 0.001200 NO Predicted change in Energy=-6.586370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.618277 1.670586 0.000000 2 13 0 0.618277 -1.670586 0.000000 3 17 0 2.781278 -1.941264 0.000000 4 17 0 -2.781278 1.941264 0.000000 5 17 0 0.000000 0.000000 1.638343 6 17 0 0.000000 0.000000 -1.638343 7 35 0 0.891372 3.451906 0.000000 8 35 0 -0.891372 -3.451906 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562653 0.000000 3 Cl 4.960084 2.179871 0.000000 4 Cl 2.179871 4.960084 6.783513 0.000000 5 Cl 2.420184 2.420184 3.766720 3.766720 0.000000 6 Cl 2.420184 2.420184 3.766720 3.766720 3.276687 7 Br 2.334982 5.129766 5.714720 3.971195 3.923565 8 Br 5.129766 2.334982 3.971195 5.714720 3.923565 6 7 8 6 Cl 0.000000 7 Br 3.923565 0.000000 8 Br 3.923565 7.130272 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.781326 0.000000 2 13 0 0.000000 -1.781326 0.000000 3 17 0 1.934583 -2.785929 0.000000 4 17 0 -1.934583 2.785929 0.000000 5 17 0 0.000000 0.000000 1.638343 6 17 0 0.000000 0.000000 -1.638343 7 35 0 2.034072 2.927925 0.000000 8 35 0 -2.034072 -2.927925 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5788563 0.2034279 0.1694805 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7076305479 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000219 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4728544199 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 3.7536 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000065827 0.000475871 0.000000000 2 13 -0.000065827 -0.000475871 0.000000000 3 17 0.000176884 0.000365520 0.000000000 4 17 -0.000176884 -0.000365520 0.000000000 5 17 0.000000000 0.000000000 0.000406765 6 17 0.000000000 0.000000000 -0.000406765 7 35 0.000212504 -0.000215376 0.000000000 8 35 -0.000212504 0.000215376 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475871 RMS 0.000233217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710190 RMS 0.000291492 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -7.14D-05 DEPred=-6.59D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 1.4270D+00 9.0629D-02 Trust test= 1.08D+00 RLast= 3.02D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.08882 0.09584 0.10190 0.11287 Eigenvalues --- 0.12300 0.12300 0.12310 0.12421 0.12421 Eigenvalues --- 0.12578 0.12956 0.13599 0.15529 0.17697 Eigenvalues --- 0.18213 0.18502 0.19346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.47022742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16147 -0.16147 Iteration 1 RMS(Cart)= 0.00456473 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000599 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 4.75D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11936 0.00013 0.00093 0.00054 0.00147 4.12083 R2 4.57349 0.00009 0.00019 0.00117 0.00136 4.57485 R3 4.57349 0.00009 0.00019 0.00117 0.00136 4.57485 R4 4.41248 -0.00003 0.00019 -0.00063 -0.00044 4.41204 R5 4.11936 0.00013 0.00093 0.00054 0.00147 4.12083 R6 4.57349 0.00009 0.00019 0.00117 0.00136 4.57485 R7 4.57349 0.00009 0.00019 0.00117 0.00136 4.57485 R8 4.41248 -0.00003 0.00019 -0.00063 -0.00044 4.41204 A1 1.91686 -0.00035 -0.00016 -0.00229 -0.00245 1.91442 A2 1.91686 -0.00035 -0.00016 -0.00229 -0.00245 1.91442 A3 2.14934 0.00071 -0.00044 0.00524 0.00480 2.15414 A4 1.48722 0.00041 0.00216 0.00026 0.00242 1.48964 A5 1.94060 -0.00028 -0.00028 -0.00143 -0.00171 1.93889 A6 1.94060 -0.00028 -0.00028 -0.00143 -0.00171 1.93889 A7 1.91686 -0.00035 -0.00016 -0.00229 -0.00245 1.91442 A8 1.91686 -0.00035 -0.00016 -0.00229 -0.00245 1.91442 A9 2.14934 0.00071 -0.00044 0.00524 0.00480 2.15414 A10 1.48722 0.00041 0.00216 0.00026 0.00242 1.48964 A11 1.94060 -0.00028 -0.00028 -0.00143 -0.00171 1.93889 A12 1.94060 -0.00028 -0.00028 -0.00143 -0.00171 1.93889 A13 1.65437 -0.00041 -0.00216 -0.00026 -0.00242 1.65195 A14 1.65437 -0.00041 -0.00216 -0.00026 -0.00242 1.65195 D1 1.90883 -0.00024 0.00059 -0.00243 -0.00185 1.90699 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93534 0.00016 -0.00051 0.00152 0.00101 -1.93433 D4 -1.90883 0.00024 -0.00059 0.00243 0.00185 -1.90699 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93534 -0.00016 0.00051 -0.00152 -0.00101 1.93433 D7 1.90883 -0.00024 0.00059 -0.00243 -0.00185 1.90699 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93534 0.00016 -0.00051 0.00152 0.00101 -1.93433 D10 -1.90883 0.00024 -0.00059 0.00243 0.00185 -1.90699 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93534 -0.00016 0.00051 -0.00152 -0.00101 1.93433 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.013150 0.001800 NO RMS Displacement 0.004568 0.001200 NO Predicted change in Energy=-9.729137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.617354 1.669374 0.000000 2 13 0 0.617354 -1.669374 0.000000 3 17 0 2.781848 -1.934305 0.000000 4 17 0 -2.781848 1.934305 0.000000 5 17 0 0.000000 0.000000 1.640988 6 17 0 0.000000 0.000000 -1.640988 7 35 0 0.895890 3.447339 0.000000 8 35 0 -0.895890 -3.447339 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.559739 0.000000 3 Cl 4.953895 2.180647 0.000000 4 Cl 2.180647 4.953895 6.776493 0.000000 5 Cl 2.420904 2.420904 3.764712 3.764712 0.000000 6 Cl 2.420904 2.420904 3.764712 3.764712 3.281975 7 Br 2.334751 5.124289 5.702537 3.976811 3.921684 8 Br 5.124289 2.334751 3.976811 5.702537 3.921684 6 7 8 6 Cl 0.000000 7 Br 3.921684 0.000000 8 Br 3.921684 7.123697 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779870 0.000000 2 13 0 0.000000 -1.779870 0.000000 3 17 0 1.938229 -2.779116 0.000000 4 17 0 -1.938229 2.779116 0.000000 5 17 0 0.000000 0.000000 1.640988 6 17 0 0.000000 0.000000 -1.640988 7 35 0 2.035993 2.922583 0.000000 8 35 0 -2.035993 -2.922583 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5776550 0.2039406 0.1698018 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7336937142 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000132 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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. SCF Done: E(RB3LYP) = -90.4728694888 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 3.7538 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000139627 0.000345423 0.000000000 2 13 0.000139627 -0.000345423 0.000000000 3 17 -0.000058473 0.000273086 0.000000000 4 17 0.000058473 -0.000273086 0.000000000 5 17 0.000000000 0.000000000 0.000086159 6 17 0.000000000 0.000000000 -0.000086159 7 35 0.000151658 -0.000127072 0.000000000 8 35 -0.000151658 0.000127072 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345423 RMS 0.000148149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475732 RMS 0.000174279 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.51D-05 DEPred=-9.73D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4270D+00 3.4855D-02 Trust test= 1.55D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05257 0.08882 0.09591 0.11198 Eigenvalues --- 0.12035 0.12310 0.12322 0.12322 0.12446 Eigenvalues --- 0.12446 0.12961 0.13593 0.14370 0.17692 Eigenvalues --- 0.18213 0.18502 0.19802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23685687D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.69866 -1.94664 0.24798 Iteration 1 RMS(Cart)= 0.00704984 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00001640 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 2.13D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12083 -0.00009 0.00106 -0.00133 -0.00027 4.12055 R2 4.57485 0.00000 0.00202 -0.00063 0.00139 4.57623 R3 4.57485 0.00000 0.00202 -0.00063 0.00139 4.57623 R4 4.41204 0.00000 -0.00104 0.00075 -0.00029 4.41175 R5 4.12083 -0.00009 0.00106 -0.00133 -0.00027 4.12055 R6 4.57485 0.00000 0.00202 -0.00063 0.00139 4.57623 R7 4.57485 0.00000 0.00202 -0.00063 0.00139 4.57623 R8 4.41204 0.00000 -0.00104 0.00075 -0.00029 4.41175 A1 1.91442 -0.00022 -0.00392 -0.00031 -0.00423 1.91019 A2 1.91442 -0.00022 -0.00392 -0.00031 -0.00423 1.91019 A3 2.15414 0.00048 0.00883 0.00036 0.00920 2.16334 A4 1.48964 0.00012 0.00080 0.00039 0.00119 1.49084 A5 1.93889 -0.00015 -0.00247 -0.00007 -0.00254 1.93635 A6 1.93889 -0.00015 -0.00247 -0.00007 -0.00254 1.93635 A7 1.91442 -0.00022 -0.00392 -0.00031 -0.00423 1.91019 A8 1.91442 -0.00022 -0.00392 -0.00031 -0.00423 1.91019 A9 2.15414 0.00048 0.00883 0.00036 0.00920 2.16334 A10 1.48964 0.00012 0.00080 0.00039 0.00119 1.49084 A11 1.93889 -0.00015 -0.00247 -0.00007 -0.00254 1.93635 A12 1.93889 -0.00015 -0.00247 -0.00007 -0.00254 1.93635 A13 1.65195 -0.00012 -0.00080 -0.00039 -0.00119 1.65075 A14 1.65195 -0.00012 -0.00080 -0.00039 -0.00119 1.65075 D1 1.90699 -0.00019 -0.00403 -0.00020 -0.00423 1.90275 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93433 0.00013 0.00249 -0.00007 0.00243 -1.93190 D4 -1.90699 0.00019 0.00403 0.00020 0.00423 -1.90275 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93433 -0.00013 -0.00249 0.00007 -0.00243 1.93190 D7 1.90699 -0.00019 -0.00403 -0.00020 -0.00423 1.90275 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93433 0.00013 0.00249 -0.00007 0.00243 -1.93190 D10 -1.90699 0.00019 0.00403 0.00020 0.00423 -1.90275 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93433 -0.00013 -0.00249 0.00007 -0.00243 1.93190 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.022176 0.001800 NO RMS Displacement 0.007052 0.001200 NO Predicted change in Energy=-8.712606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.616438 1.669242 0.000000 2 13 0 0.616438 -1.669242 0.000000 3 17 0 2.782176 -1.922570 0.000000 4 17 0 -2.782176 1.922570 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 0.903542 3.441252 0.000000 8 35 0 -0.903542 -3.441252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558856 0.000000 3 Cl 4.944865 2.180503 0.000000 4 Cl 2.180503 4.944865 6.763661 0.000000 5 Cl 2.421637 2.421637 3.759620 3.759620 0.000000 6 Cl 2.421637 2.421637 3.759620 3.759620 3.285094 7 Br 2.334600 5.118552 5.683296 3.986340 3.918745 8 Br 5.118552 2.334600 3.986340 5.683296 3.918745 6 7 8 6 Cl 0.000000 7 Br 3.918745 0.000000 8 Br 3.918745 7.115785 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779428 0.000000 2 13 0 0.000000 -1.779428 0.000000 3 17 0 1.943871 -2.767335 0.000000 4 17 0 -1.943871 2.767335 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 2.039728 2.915152 0.000000 8 35 0 -2.039728 -2.915152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762248 0.2046859 0.1702346 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8033817509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000189 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4728795201 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 3.7538 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000045740 -0.000015658 0.000000000 2 13 0.000045740 0.000015658 0.000000000 3 17 -0.000071861 0.000027999 0.000000000 4 17 0.000071861 -0.000027999 0.000000000 5 17 0.000000000 0.000000000 -0.000071695 6 17 0.000000000 0.000000000 0.000071695 7 35 -0.000004565 -0.000014497 0.000000000 8 35 0.000004565 0.000014497 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071861 RMS 0.000033735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076277 RMS 0.000026837 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.00D-05 DEPred=-8.71D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 1.4270D+00 5.8151D-02 Trust test= 1.15D+00 RLast= 1.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04767 0.08882 0.09610 0.11072 Eigenvalues --- 0.11749 0.12310 0.12319 0.12319 0.12449 Eigenvalues --- 0.12449 0.12969 0.13535 0.13589 0.17713 Eigenvalues --- 0.18232 0.18502 0.19383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.42150382D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30313 -0.76088 0.50437 -0.04663 Iteration 1 RMS(Cart)= 0.00045976 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 2.27D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12055 -0.00008 -0.00048 -0.00002 -0.00051 4.12005 R2 4.57623 -0.00005 -0.00015 -0.00026 -0.00041 4.57582 R3 4.57623 -0.00005 -0.00015 -0.00026 -0.00041 4.57582 R4 4.41175 -0.00001 0.00017 -0.00038 -0.00021 4.41155 R5 4.12055 -0.00008 -0.00048 -0.00002 -0.00051 4.12005 R6 4.57623 -0.00005 -0.00015 -0.00026 -0.00041 4.57582 R7 4.57623 -0.00005 -0.00015 -0.00026 -0.00041 4.57582 R8 4.41175 -0.00001 0.00017 -0.00038 -0.00021 4.41155 A1 1.91019 -0.00001 -0.00021 -0.00002 -0.00023 1.90996 A2 1.91019 -0.00001 -0.00021 -0.00002 -0.00023 1.90996 A3 2.16334 0.00003 0.00046 0.00002 0.00048 2.16382 A4 1.49084 -0.00001 -0.00012 0.00005 -0.00007 1.49076 A5 1.93635 0.00000 -0.00007 -0.00001 -0.00008 1.93627 A6 1.93635 0.00000 -0.00007 -0.00001 -0.00008 1.93627 A7 1.91019 -0.00001 -0.00021 -0.00002 -0.00023 1.90996 A8 1.91019 -0.00001 -0.00021 -0.00002 -0.00023 1.90996 A9 2.16334 0.00003 0.00046 0.00002 0.00048 2.16382 A10 1.49084 -0.00001 -0.00012 0.00005 -0.00007 1.49076 A11 1.93635 0.00000 -0.00007 -0.00001 -0.00008 1.93627 A12 1.93635 0.00000 -0.00007 -0.00001 -0.00008 1.93627 A13 1.65075 0.00001 0.00012 -0.00005 0.00007 1.65083 A14 1.65075 0.00001 0.00012 -0.00005 0.00007 1.65083 D1 1.90275 -0.00002 -0.00027 0.00000 -0.00027 1.90248 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93190 0.00001 0.00013 -0.00001 0.00012 -1.93178 D4 -1.90275 0.00002 0.00027 0.00000 0.00027 -1.90248 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93190 -0.00001 -0.00013 0.00001 -0.00012 1.93178 D7 1.90275 -0.00002 -0.00027 0.00000 -0.00027 1.90248 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93190 0.00001 0.00013 -0.00001 0.00012 -1.93178 D10 -1.90275 0.00002 0.00027 0.00000 0.00027 -1.90248 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93190 -0.00001 -0.00013 0.00001 -0.00012 1.93178 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-8.337941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1805 -DE/DX = -0.0001 ! ! R2 R(1,5) 2.4216 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4216 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3346 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1805 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.4216 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4216 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3346 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.4457 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.4457 -DE/DX = 0.0 ! ! A3 A(4,1,7) 123.9504 -DE/DX = 0.0 ! ! A4 A(5,1,6) 85.4187 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.9445 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.9445 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.4457 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.4457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.9504 -DE/DX = 0.0 ! ! A10 A(5,2,6) 85.4187 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.9445 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.9445 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.5813 -DE/DX = 0.0 ! ! A14 A(1,6,2) 94.5813 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 109.0197 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -110.6899 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -109.0197 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 110.6899 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 109.0197 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -110.6899 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -109.0197 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 110.6899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.616438 1.669242 0.000000 2 13 0 0.616438 -1.669242 0.000000 3 17 0 2.782176 -1.922570 0.000000 4 17 0 -2.782176 1.922570 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 0.903542 3.441252 0.000000 8 35 0 -0.903542 -3.441252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558856 0.000000 3 Cl 4.944865 2.180503 0.000000 4 Cl 2.180503 4.944865 6.763661 0.000000 5 Cl 2.421637 2.421637 3.759620 3.759620 0.000000 6 Cl 2.421637 2.421637 3.759620 3.759620 3.285094 7 Br 2.334600 5.118552 5.683296 3.986340 3.918745 8 Br 5.118552 2.334600 3.986340 5.683296 3.918745 6 7 8 6 Cl 0.000000 7 Br 3.918745 0.000000 8 Br 3.918745 7.115785 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779428 0.000000 2 13 0 0.000000 -1.779428 0.000000 3 17 0 1.943871 -2.767335 0.000000 4 17 0 -1.943871 2.767335 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 2.039728 2.915152 0.000000 8 35 0 -2.039728 -2.915152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762248 0.2046859 0.1702346 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90646 -0.88160 -0.84358 -0.84183 -0.79853 Alpha occ. eigenvalues -- -0.79771 -0.52153 -0.49897 -0.46325 -0.43727 Alpha occ. eigenvalues -- -0.43459 -0.41836 -0.40349 -0.40305 -0.39926 Alpha occ. eigenvalues -- -0.38304 -0.36379 -0.35870 -0.35694 -0.35654 Alpha occ. eigenvalues -- -0.33768 -0.33438 -0.33431 -0.33309 Alpha virt. eigenvalues -- -0.12039 -0.09747 -0.06997 -0.01259 -0.01245 Alpha virt. eigenvalues -- -0.00657 0.01574 0.02832 0.13916 0.14944 Alpha virt. eigenvalues -- 0.16284 0.16763 0.18300 0.19926 0.48885 Alpha virt. eigenvalues -- 0.49012 0.49211 0.50386 0.53288 0.53408 Alpha virt. eigenvalues -- 0.60935 0.63973 0.68193 0.68587 0.70823 Alpha virt. eigenvalues -- 0.71320 0.73479 0.73750 0.75144 0.76611 Alpha virt. eigenvalues -- 0.80016 0.80107 3.53246 6.20865 6.74625 Alpha virt. eigenvalues -- 7.10083 7.99098 10.03519 18.74740 18.96021 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.90646 -0.88160 -0.84358 -0.84183 -0.79853 1 1 Al 1S 0.06838 0.00000 -0.06581 0.05174 0.05148 2 2S 0.00898 0.00000 -0.01185 0.00047 0.01861 3 3PX -0.00259 0.00000 0.04236 -0.04362 0.05138 4 3PY -0.03919 0.00000 -0.02206 0.03065 0.01848 5 3PZ 0.00000 0.03436 0.00000 0.00000 0.00000 6 4PX 0.00024 0.00000 -0.00712 0.01328 -0.00615 7 4PY 0.00632 0.00000 0.01409 -0.00924 -0.01120 8 4PZ 0.00000 -0.00297 0.00000 0.00000 0.00000 9 2 Al 1S 0.06838 0.00000 0.06581 0.05174 -0.05148 10 2S 0.00898 0.00000 0.01185 0.00047 -0.01861 11 3PX 0.00259 0.00000 0.04236 0.04362 0.05138 12 3PY 0.03919 0.00000 -0.02206 -0.03065 0.01848 13 3PZ 0.00000 0.03436 0.00000 0.00000 0.00000 14 4PX -0.00024 0.00000 -0.00712 -0.01328 -0.00615 15 4PY -0.00632 0.00000 0.01409 0.00924 -0.01120 16 4PZ 0.00000 -0.00297 0.00000 0.00000 0.00000 17 3 Cl 1S 0.04593 0.00000 0.40562 0.40515 0.05074 18 2S 0.02780 0.00000 0.28346 0.28665 0.03704 19 3PX -0.00913 0.00000 -0.05377 -0.05274 -0.00277 20 3PY 0.00692 0.00000 0.02852 0.02739 0.00319 21 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 22 4PX -0.00591 0.00000 -0.04184 -0.04202 -0.00021 23 4PY 0.00291 0.00000 0.02067 0.02160 0.00182 24 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 25 4 Cl 1S 0.04593 0.00000 -0.40562 0.40515 -0.05074 26 2S 0.02780 0.00000 -0.28346 0.28665 -0.03704 27 3PX 0.00913 0.00000 -0.05377 0.05274 -0.00277 28 3PY -0.00692 0.00000 0.02852 -0.02739 0.00319 29 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 30 4PX 0.00591 0.00000 -0.04184 0.04202 -0.00021 31 4PY -0.00291 0.00000 0.02067 -0.02160 0.00182 32 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 33 5 Cl 1S 0.39395 0.42203 0.00000 -0.06493 0.00000 34 2S 0.27548 0.30513 0.00000 -0.05162 0.00000 35 3PX 0.00000 0.00000 0.00325 0.00000 0.00398 36 3PY 0.00000 0.00000 -0.00923 0.00000 0.00814 37 3PZ -0.05844 -0.04512 0.00000 0.00555 0.00000 38 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 39 4PY 0.00000 0.00000 -0.00100 0.00000 0.00217 40 4PZ -0.05357 -0.05271 0.00000 0.00714 0.00000 41 6 Cl 1S 0.39395 -0.42203 0.00000 -0.06493 0.00000 42 2S 0.27548 -0.30513 0.00000 -0.05162 0.00000 43 3PX 0.00000 0.00000 0.00325 0.00000 0.00398 44 3PY 0.00000 0.00000 -0.00923 0.00000 0.00814 45 3PZ 0.05844 -0.04512 0.00000 -0.00555 0.00000 46 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 47 4PY 0.00000 0.00000 -0.00100 0.00000 0.00217 48 4PZ 0.05357 -0.05271 0.00000 -0.00714 0.00000 49 7 Br 1S 0.01075 0.00000 -0.01854 0.01366 0.19377 50 2S 0.02586 0.00000 -0.04837 0.03458 0.51320 51 3PX -0.00588 0.00000 0.00826 -0.00622 -0.05078 52 3PY -0.00507 0.00000 0.00354 -0.00171 -0.02985 53 3PZ 0.00000 0.00203 0.00000 0.00000 0.00000 54 4PX -0.00266 0.00000 0.00652 -0.00557 -0.02759 55 4PY -0.00156 0.00000 0.00159 -0.00192 -0.01436 56 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 57 8 Br 1S 0.01075 0.00000 0.01854 0.01366 -0.19377 58 2S 0.02586 0.00000 0.04837 0.03458 -0.51320 59 3PX 0.00588 0.00000 0.00826 0.00622 -0.05078 60 3PY 0.00507 0.00000 0.00354 0.00171 -0.02985 61 3PZ 0.00000 0.00203 0.00000 0.00000 0.00000 62 4PX 0.00266 0.00000 0.00652 0.00557 -0.02759 63 4PY 0.00156 0.00000 0.00159 0.00192 -0.01436 64 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BG)--O (AG)--O Eigenvalues -- -0.79771 -0.52153 -0.49897 -0.46325 -0.43727 1 1 Al 1S 0.04500 0.23471 -0.19666 0.00000 -0.13173 2 2S 0.00994 0.17964 -0.10473 0.00000 -0.07827 3 3PX 0.05121 0.00023 0.00077 0.00000 0.02670 4 3PY 0.02536 -0.05368 0.06075 0.00000 -0.15817 5 3PZ 0.00000 0.00000 0.00000 0.16319 0.00000 6 4PX -0.01304 -0.00071 -0.00072 0.00000 -0.00344 7 4PY -0.00688 -0.06189 0.03019 0.00000 -0.01326 8 4PZ 0.00000 0.00000 0.00000 0.01215 0.00000 9 2 Al 1S 0.04500 -0.23471 -0.19666 0.00000 -0.13173 10 2S 0.00994 -0.17964 -0.10473 0.00000 -0.07827 11 3PX -0.05121 0.00023 -0.00077 0.00000 -0.02670 12 3PY -0.02536 -0.05368 -0.06075 0.00000 0.15817 13 3PZ 0.00000 0.00000 0.00000 -0.16319 0.00000 14 4PX 0.01304 -0.00071 0.00072 0.00000 0.00344 15 4PY 0.00688 -0.06189 -0.03019 0.00000 0.01326 16 4PZ 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-0.00001 0.00000 -0.00031 -0.00017 -0.00002 51 3PX 0.00000 0.00000 -0.00002 -0.00015 -0.00003 52 3PY 0.00000 0.00000 -0.00012 -0.00028 -0.00015 53 3PZ 0.00000 0.00000 -0.00002 -0.00015 -0.00002 54 4PX -0.00016 -0.00003 -0.00032 -0.00165 -0.00022 55 4PY -0.00023 -0.00013 -0.00148 -0.00283 -0.00188 56 4PZ -0.00009 -0.00001 0.00011 -0.00162 -0.00011 57 8 Br 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 58 2S -0.00001 0.00000 -0.00031 -0.00017 -0.00002 59 3PX 0.00000 0.00000 -0.00002 -0.00015 -0.00003 60 3PY 0.00000 0.00000 -0.00012 -0.00028 -0.00015 61 3PZ 0.00000 0.00000 -0.00002 -0.00015 -0.00002 62 4PX -0.00016 -0.00003 -0.00032 -0.00165 -0.00022 63 4PY -0.00023 -0.00013 -0.00148 -0.00283 -0.00188 64 4PZ -0.00009 -0.00001 0.00011 -0.00162 -0.00011 41 42 43 44 45 41 6 Cl 1S 0.73081 42 2S 0.45982 0.41750 43 3PX 0.00000 0.00000 0.55862 44 3PY 0.00000 0.00000 0.00000 0.45688 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.48917 46 4PX 0.00000 0.00000 0.37113 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.29585 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.32960 49 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00006 -0.00001 -0.00001 0.00000 51 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 52 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 53 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 54 4PX -0.00005 -0.00025 -0.00004 -0.00016 -0.00003 55 4PY -0.00011 -0.00130 -0.00015 -0.00023 -0.00013 56 4PZ -0.00008 -0.00070 -0.00001 -0.00009 -0.00001 57 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00006 -0.00001 -0.00001 0.00000 59 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 60 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 61 3PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 62 4PX -0.00005 -0.00025 -0.00004 -0.00016 -0.00003 63 4PY -0.00011 -0.00130 -0.00015 -0.00023 -0.00013 64 4PZ -0.00008 -0.00070 -0.00001 -0.00009 -0.00001 46 47 48 49 50 46 4PX 0.60744 47 4PY 0.00000 0.48281 48 4PZ 0.00000 0.00000 0.55035 49 7 Br 1S -0.00001 0.00000 0.00000 0.16641 50 2S -0.00031 -0.00017 -0.00002 0.32427 1.21916 51 3PX -0.00002 -0.00015 -0.00003 0.00000 0.00000 52 3PY -0.00012 -0.00028 -0.00015 0.00000 0.00000 53 3PZ -0.00002 -0.00015 -0.00002 0.00000 0.00000 54 4PX -0.00032 -0.00165 -0.00022 0.00000 0.00000 55 4PY -0.00148 -0.00283 -0.00188 0.00000 0.00000 56 4PZ 0.00011 -0.00162 -0.00011 0.00000 0.00000 57 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 58 2S -0.00031 -0.00017 -0.00002 0.00000 0.00000 59 3PX -0.00002 -0.00015 -0.00003 0.00000 0.00000 60 3PY -0.00012 -0.00028 -0.00015 0.00000 0.00000 61 3PZ -0.00002 -0.00015 -0.00002 0.00000 0.00000 62 4PX -0.00032 -0.00165 -0.00022 0.00000 0.00000 63 4PY -0.00148 -0.00283 -0.00188 0.00000 0.00000 64 4PZ 0.00011 -0.00162 -0.00011 0.00000 0.00000 51 52 53 54 55 51 3PX 0.47967 52 3PY 0.00000 0.55803 53 3PZ 0.00000 0.00000 0.58347 54 4PX 0.27246 0.00000 0.00000 0.33972 55 4PY 0.00000 0.33745 0.00000 0.00000 0.44590 56 4PZ 0.00000 0.00000 0.37461 0.00000 0.00000 57 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.52305 57 8 Br 1S 0.00000 0.16641 58 2S 0.00000 0.32427 1.21916 59 3PX 0.00000 0.00000 0.00000 0.47967 60 3PY 0.00000 0.00000 0.00000 0.00000 0.55803 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.27246 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.33745 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.58347 62 4PX 0.00000 0.33972 63 4PY 0.00000 0.00000 0.44590 64 4PZ 0.37461 0.00000 0.00000 0.52305 Gross orbital populations: 1 1 1 Al 1S 0.59628 2 2S 0.26671 3 3PX 0.45709 4 3PY 0.33840 5 3PZ 0.25265 6 4PX 0.02604 7 4PY 0.06777 8 4PZ 0.09452 9 2 Al 1S 0.59628 10 2S 0.26671 11 3PX 0.45709 12 3PY 0.33840 13 3PZ 0.25265 14 4PX 0.02604 15 4PY 0.06777 16 4PZ 0.09452 17 3 Cl 1S 1.17537 18 2S 0.81308 19 3PX 0.78705 20 3PY 0.88178 21 3PZ 0.90768 22 4PX 0.82153 23 4PY 0.93342 24 4PZ 0.99385 25 4 Cl 1S 1.17537 26 2S 0.81308 27 3PX 0.78705 28 3PY 0.88178 29 3PZ 0.90768 30 4PX 0.82153 31 4PY 0.93342 32 4PZ 0.99385 33 5 Cl 1S 1.17325 34 2S 0.80399 35 3PX 0.93801 36 3PY 0.79523 37 3PZ 0.84588 38 4PX 1.00354 39 4PY 0.85971 40 4PZ 0.93002 41 6 Cl 1S 1.17325 42 2S 0.80399 43 3PX 0.93801 44 3PY 0.79523 45 3PZ 0.84588 46 4PX 1.00354 47 4PY 0.85971 48 4PZ 0.93002 49 7 Br 1S 0.48652 50 2S 1.50357 51 3PX 0.82986 52 3PY 0.93482 53 3PZ 0.97316 54 4PX 0.72908 55 4PY 0.84614 56 4PZ 0.93402 57 8 Br 1S 0.48652 58 2S 1.50357 59 3PX 0.82986 60 3PY 0.93482 61 3PZ 0.97316 62 4PX 0.72908 63 4PY 0.84614 64 4PZ 0.93402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264336 -0.067942 -0.002928 0.314839 0.121555 0.121555 2 Al -0.067942 1.264336 0.314839 -0.002928 0.121555 0.121555 3 Cl -0.002928 0.314839 7.041943 0.000000 -0.013073 -0.013073 4 Cl 0.314839 -0.002928 0.000000 7.041943 -0.013073 -0.013073 5 Cl 0.121555 0.121555 -0.013073 -0.013073 7.206346 -0.043778 6 Cl 0.121555 0.121555 -0.013073 -0.013073 -0.043778 7.206346 7 Br 0.351596 -0.003557 0.000005 -0.013955 -0.014958 -0.014958 8 Br -0.003557 0.351596 -0.013955 0.000005 -0.014958 -0.014958 7 8 1 Al 0.351596 -0.003557 2 Al -0.003557 0.351596 3 Cl 0.000005 -0.013955 4 Cl -0.013955 0.000005 5 Cl -0.014958 -0.014958 6 Cl -0.014958 -0.014958 7 Br 6.933001 -0.000001 8 Br -0.000001 6.933001 Mulliken charges: 1 1 Al 0.900546 2 Al 0.900546 3 Cl -0.313757 4 Cl -0.313757 5 Cl -0.349616 6 Cl -0.349616 7 Br -0.237173 8 Br -0.237173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900546 2 Al 0.900546 3 Cl -0.313757 4 Cl -0.313757 5 Cl -0.349616 6 Cl -0.349616 7 Br -0.237173 8 Br -0.237173 Electronic spatial extent (au): = 1655.9474 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= -115.8325 YY= -113.5656 ZZ= -104.9412 XY= 3.3583 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3860 YY= -2.1192 ZZ= 6.5052 XY= 3.3583 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= -1487.0094 YYYY= -3432.2792 ZZZZ= -554.6975 XXXY= -128.6470 XXXZ= 0.0000 YYYX= -125.4012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.4497 XXZZ= -338.6107 YYZZ= -615.9316 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.6972 N-N= 1.398033817509D+02 E-N=-4.583615123016D+02 KE= 3.285415334077D+01 Symmetry AG KE= 9.962784619108D+00 Symmetry BG KE= 6.322272879664D+00 Symmetry AU KE= 5.880222048502D+00 Symmetry BU KE= 1.068887379349D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.906457 0.483800 2 (AU)--O -0.881603 0.564737 3 (BU)--O -0.843585 0.526284 4 (AG)--O -0.841830 0.538930 5 (BU)--O -0.798531 0.451492 6 (AG)--O -0.797708 0.457247 7 (BU)--O -0.521527 0.559426 8 (AG)--O -0.498971 0.616757 9 (BG)--O -0.463251 0.745021 10 (AG)--O -0.437267 0.689698 11 (BU)--O -0.434591 0.714139 12 (BU)--O -0.418365 0.753544 13 (AG)--O -0.403492 0.695089 14 (AU)--O -0.403054 0.908269 15 (BG)--O -0.399262 0.874246 16 (BU)--O -0.383042 0.810177 17 (AU)--O -0.363786 0.805528 18 (AG)--O -0.358700 0.822045 19 (BG)--O -0.356936 0.867632 20 (BU)--O -0.356542 0.840205 21 (AU)--O -0.337676 0.661577 22 (BG)--O -0.334377 0.674238 23 (AG)--O -0.334314 0.677826 24 (BU)--O -0.333095 0.689168 25 (AG)--V -0.120387 0.803018 26 (BU)--V -0.097466 0.900156 27 (AU)--V -0.069970 0.586756 28 (BG)--V -0.012587 0.738511 29 (BU)--V -0.012454 0.636585 30 (AG)--V -0.006568 0.713231 31 (BU)--V 0.015744 0.664123 32 (AG)--V 0.028319 0.654286 33 (BU)--V 0.139162 0.566692 34 (BG)--V 0.149440 0.507797 35 (AU)--V 0.162843 0.579015 36 (BU)--V 0.167628 0.721430 37 (AG)--V 0.182998 0.663937 38 (AG)--V 0.199261 0.712543 39 (BG)--V 0.488845 1.266697 40 (AG)--V 0.490117 1.179099 41 (BU)--V 0.492111 1.168151 42 (AU)--V 0.503858 1.210120 43 (BU)--V 0.532882 1.206457 44 (AG)--V 0.534079 1.218750 45 (AG)--V 0.609352 1.570596 46 (BG)--V 0.639735 1.579135 47 (AU)--V 0.681926 1.643465 48 (BU)--V 0.685872 1.646752 49 (AG)--V 0.708234 1.655270 50 (BG)--V 0.713198 1.714095 51 (BU)--V 0.734789 1.651121 52 (AG)--V 0.737505 1.666548 53 (BU)--V 0.751439 1.755968 54 (BU)--V 0.766107 1.741509 55 (BG)--V 0.800156 1.764415 56 (AU)--V 0.801068 1.769933 57 (AG)--V 3.532463 1.272583 58 (BU)--V 6.208653 1.902192 59 (AU)--V 6.746248 2.711978 60 (AG)--V 7.100827 2.765234 61 (BU)--V 7.990979 2.637333 62 (AG)--V 10.035191 3.309632 63 (BU)--V 18.747399 4.335752 64 (AG)--V 18.960209 4.357623 Total kinetic energy from orbitals= 3.285415334077D+01 ******************************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: trans_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.70879 -0.20933 2 Al 1 S Ryd( 4S) 0.00067 4.23549 3 Al 1 px Val( 3p) 0.35006 -0.00081 4 Al 1 px Ryd( 4p) 0.01418 0.28156 5 Al 1 py Val( 3p) 0.32527 -0.04919 6 Al 1 py Ryd( 4p) 0.00767 0.26270 7 Al 1 pz Val( 3p) 0.30026 -0.09248 8 Al 1 pz Ryd( 4p) 0.00370 0.19312 9 Al 2 S Val( 3S) 0.70879 -0.20933 10 Al 2 S Ryd( 4S) 0.00067 4.23549 11 Al 2 px Val( 3p) 0.35006 -0.00081 12 Al 2 px Ryd( 4p) 0.01418 0.28156 13 Al 2 py Val( 3p) 0.32527 -0.04919 14 Al 2 py Ryd( 4p) 0.00767 0.26270 15 Al 2 pz Val( 3p) 0.30026 -0.09248 16 Al 2 pz Ryd( 4p) 0.00370 0.19312 17 Cl 3 S Val( 3S) 1.90209 -0.76958 18 Cl 3 S Ryd( 4S) 0.00006 7.33136 19 Cl 3 px Val( 3p) 1.75904 -0.36539 20 Cl 3 px Ryd( 4p) 0.00026 0.88971 21 Cl 3 py Val( 3p) 1.88383 -0.34909 22 Cl 3 py Ryd( 4p) 0.00011 0.93580 23 Cl 3 pz Val( 3p) 1.92037 -0.34798 24 Cl 3 pz Ryd( 4p) 0.00009 0.71516 25 Cl 4 S Val( 3S) 1.90209 -0.76958 26 Cl 4 S Ryd( 4S) 0.00006 7.33136 27 Cl 4 px Val( 3p) 1.75904 -0.36539 28 Cl 4 px Ryd( 4p) 0.00026 0.88971 29 Cl 4 py Val( 3p) 1.88383 -0.34909 30 Cl 4 py Ryd( 4p) 0.00011 0.93580 31 Cl 4 pz Val( 3p) 1.92037 -0.34798 32 Cl 4 pz Ryd( 4p) 0.00009 0.71516 33 Cl 5 S Val( 3S) 1.88224 -0.81472 34 Cl 5 S Ryd( 4S) 0.00021 7.72179 35 Cl 5 px Val( 3p) 1.95590 -0.39331 36 Cl 5 px Ryd( 4p) 0.00017 0.71756 37 Cl 5 py Val( 3p) 1.75481 -0.40725 38 Cl 5 py Ryd( 4p) 0.00030 1.12234 39 Cl 5 pz Val( 3p) 1.85462 -0.41299 40 Cl 5 pz Ryd( 4p) 0.00020 0.88382 41 Cl 6 S Val( 3S) 1.88224 -0.81472 42 Cl 6 S Ryd( 4S) 0.00021 7.72179 43 Cl 6 px Val( 3p) 1.95590 -0.39331 44 Cl 6 px Ryd( 4p) 0.00017 0.71756 45 Cl 6 py Val( 3p) 1.75481 -0.40725 46 Cl 6 py Ryd( 4p) 0.00030 1.12234 47 Cl 6 pz Val( 3p) 1.85462 -0.41299 48 Cl 6 pz Ryd( 4p) 0.00020 0.88382 49 Br 7 S Val( 4S) 1.90267 -0.73175 50 Br 7 S Ryd( 5S) 0.00003 18.55933 51 Br 7 px Val( 4p) 1.69867 -0.33675 52 Br 7 px Ryd( 5p) 0.00040 0.60882 53 Br 7 py Val( 4p) 1.85305 -0.32579 54 Br 7 py Ryd( 5p) 0.00021 0.69864 55 Br 7 pz Val( 4p) 1.91985 -0.32649 56 Br 7 pz Ryd( 5p) 0.00022 0.53134 57 Br 8 S Val( 4S) 1.90267 -0.73175 58 Br 8 S Ryd( 5S) 0.00003 18.55933 59 Br 8 px Val( 4p) 1.69867 -0.33675 60 Br 8 px Ryd( 5p) 0.00040 0.60882 61 Br 8 py Val( 4p) 1.85305 -0.32579 62 Br 8 py Ryd( 5p) 0.00021 0.69864 63 Br 8 pz Val( 4p) 1.91985 -0.32649 64 Br 8 pz Ryd( 5p) 0.00022 0.53134 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.28940 10.00000 1.68438 0.02622 11.71060 Al 2 1.28940 10.00000 1.68438 0.02622 11.71060 Cl 3 -0.46584 10.00000 7.46533 0.00051 17.46584 Cl 4 -0.46584 10.00000 7.46533 0.00051 17.46584 Cl 5 -0.44845 10.00000 7.44757 0.00088 17.44845 Cl 6 -0.44845 10.00000 7.44757 0.00088 17.44845 Br 7 -0.37510 28.00000 7.37424 0.00086 35.37510 Br 8 -0.37510 28.00000 7.37424 0.00086 35.37510 ======================================================================= * Total * 0.00000 116.00000 47.94304 0.05696 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94304 ( 99.8813% of 48) Natural Minimal Basis 163.94304 ( 99.9653% of 164) Natural Rydberg Basis 0.05696 ( 0.0347% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 0.98)4p( 0.03) Al 2 [core]3S( 0.71)3p( 0.98)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Cl 5 [core]3S( 1.88)3p( 5.57) Cl 6 [core]3S( 1.88)3p( 5.57) Br 7 [core]4S( 1.90)4p( 5.47) Br 8 [core]4S( 1.90)4p( 5.47) 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) 1.90 162.89244 1.10756 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.89244 ( 97.693% of 48) ================== ============================ Total Lewis 162.89244 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 1.04706 ( 0.638% of 164) Rydberg non-Lewis 0.06050 ( 0.037% of 164) ================== ============================ Total non-Lewis 1.10756 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96640) BD ( 1)Al 1 -Cl 4 ( 17.76%) 0.4214*Al 1 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.24%) 0.9069*Cl 4 s( 22.36%)p 3.47( 77.64%) 0.4728 0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 2. (1.96285) BD ( 1)Al 1 -Cl 5 ( 11.58%) 0.3403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 5 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 3. (1.96285) BD ( 1)Al 1 -Cl 6 ( 11.58%) 0.3403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 6 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 4. (1.95773) BD ( 1)Al 1 -Br 7 ( 21.96%) 0.4687*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 78.04%) 0.8834*Br 7 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 5. (1.96640) BD ( 1)Al 2 -Cl 3 ( 17.76%) 0.4214*Al 2 s( 30.97%)p 2.23( 69.03%) -0.5564 -0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.24%) 0.9069*Cl 3 s( 22.36%)p 3.47( 77.64%) -0.4728 -0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 6. (1.96285) BD ( 1)Al 2 -Cl 5 ( 11.58%) 0.3403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 5 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 7. (1.96285) BD ( 1)Al 2 -Cl 6 ( 11.58%) 0.3403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 6 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 8. (1.95773) BD ( 1)Al 2 -Br 8 ( 21.96%) 0.4687*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 78.04%) 0.8834*Br 8 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 9. (1.97936) LP ( 1)Cl 3 s( 77.53%)p 0.29( 22.47%) 0.8805 -0.0006 0.4366 -0.0003 -0.1847 -0.0004 0.0000 0.0000 10. (1.93169) LP ( 2)Cl 3 s( 0.11%)p99.99( 99.89%) 0.0337 -0.0014 -0.4461 0.0014 -0.8943 0.0022 0.0000 0.0000 11. (1.92040) 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 -0.0034 12. (1.97936) LP ( 1)Cl 4 s( 77.53%)p 0.29( 22.47%) 0.8805 -0.0006 -0.4366 0.0003 0.1847 0.0004 0.0000 0.0000 13. (1.93169) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.89%) 0.0337 -0.0014 0.4461 -0.0014 0.8943 -0.0022 0.0000 0.0000 14. (1.92040) 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 -0.0034 15. (1.98085) LP ( 1)Cl 5 s( 56.02%)p 0.79( 43.98%) 0.7484 -0.0036 0.0000 0.0000 0.0000 0.0000 0.6632 -0.0016 16. (1.95595) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0011 0.0001 0.0000 0.0000 17. (1.98085) LP ( 1)Cl 6 s( 56.02%)p 0.79( 43.98%) 0.7484 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.6632 0.0016 18. (1.95595) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0011 0.0001 0.0000 0.0000 19. (1.97817) LP ( 1)Br 7 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 0.3835 -0.0016 0.1706 0.0003 0.0000 0.0000 20. (1.93005) LP ( 2)Br 7 s( 0.15%)p99.99( 99.85%) 0.0388 0.0005 -0.4814 0.0026 0.8757 -0.0041 0.0000 0.0000 21. (1.91991) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 22. (1.97817) LP ( 1)Br 8 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 -0.3835 0.0016 -0.1706 -0.0003 0.0000 0.0000 23. (1.93005) LP ( 2)Br 8 s( 0.15%)p99.99( 99.85%) 0.0388 0.0005 0.4814 -0.0026 -0.8757 0.0041 0.0000 0.0000 24. (1.91991) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 25. (0.01578) RY*( 1)Al 1 s( 0.19%)p99.99( 99.81%) -0.0090 0.0424 -0.1047 0.9834 -0.0130 0.1412 0.0000 0.0000 26. (0.00794) RY*( 2)Al 1 s( 5.38%)p17.59( 94.62%) -0.0336 0.2295 0.0083 -0.1478 -0.0464 0.9603 0.0000 0.0000 27. (0.00463) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 28. (0.00044) RY*( 4)Al 1 s( 94.48%)p 0.06( 5.52%) 0.0118 0.9719 0.0031 -0.0081 -0.0188 -0.2340 0.0000 0.0000 29. (0.01578) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) -0.0090 0.0424 0.1047 -0.9834 0.0130 -0.1412 0.0000 0.0000 30. (0.00794) RY*( 2)Al 2 s( 5.38%)p17.59( 94.62%) -0.0336 0.2295 -0.0083 0.1478 0.0464 -0.9603 0.0000 0.0000 31. (0.00463) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 32. (0.00044) RY*( 4)Al 2 s( 94.48%)p 0.06( 5.52%) 0.0118 0.9719 -0.0031 0.0081 0.0188 0.2340 0.0000 0.0000 33. (0.00021) RY*( 1)Cl 3 s( 8.76%)p10.41( 91.24%) 0.0039 0.2960 -0.0059 0.8676 0.0030 -0.3995 0.0000 0.0000 34. (0.00007) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Cl 3 s( 1.54%)p63.75( 98.46%) 36. (0.00004) RY*( 4)Cl 3 s( 89.69%)p 0.11( 10.31%) 37. (0.00021) RY*( 1)Cl 4 s( 8.76%)p10.41( 91.24%) 0.0039 0.2960 0.0059 -0.8676 -0.0030 0.3995 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Cl 4 s( 1.54%)p63.75( 98.46%) 40. (0.00004) RY*( 4)Cl 4 s( 89.69%)p 0.11( 10.31%) 41. (0.00031) RY*( 1)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1954 0.0005 0.9807 0.0000 0.0000 42. (0.00026) RY*( 2)Cl 5 s( 40.45%)p 1.47( 59.55%) 0.0001 0.6360 0.0000 0.0000 0.0000 0.0000 0.0052 0.7717 43. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1954 0.0000 0.0000 44. (0.00007) RY*( 4)Cl 5 s( 59.55%)p 0.68( 40.45%) 45. (0.00031) RY*( 1)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1954 0.0005 0.9807 0.0000 0.0000 46. (0.00026) RY*( 2)Cl 6 s( 40.45%)p 1.47( 59.55%) 0.0001 0.6360 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7717 47. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1954 0.0000 0.0000 48. (0.00007) RY*( 4)Cl 6 s( 59.55%)p 0.68( 40.45%) 49. (0.00015) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 50. (0.00013) RY*( 2)Br 7 s( 4.93%)p19.26( 95.07%) -0.0071 0.2220 0.0095 -0.9631 0.0076 -0.1512 0.0000 0.0000 51. (0.00007) RY*( 3)Br 7 s( 16.05%)p 5.23( 83.95%) 52. (0.00002) RY*( 4)Br 7 s( 79.02%)p 0.27( 20.98%) 53. (0.00015) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 54. (0.00013) RY*( 2)Br 8 s( 4.93%)p19.26( 95.07%) -0.0071 0.2220 -0.0095 0.9631 -0.0076 0.1512 0.0000 0.0000 55. (0.00007) RY*( 3)Br 8 s( 16.05%)p 5.23( 83.95%) 56. (0.00002) RY*( 4)Br 8 s( 79.02%)p 0.27( 20.98%) 57. (0.09446) BD*( 1)Al 1 -Cl 4 ( 82.24%) 0.9069*Al 1 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.76%) -0.4214*Cl 4 s( 22.36%)p 3.47( 77.64%) 0.4728 0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 58. (0.17155) BD*( 1)Al 1 -Cl 5 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 5 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 59. (0.17155) BD*( 1)Al 1 -Cl 6 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 6 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 60. (0.08597) BD*( 1)Al 1 -Br 7 ( 78.04%) 0.8834*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 21.96%) -0.4687*Br 7 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 61. (0.09446) BD*( 1)Al 2 -Cl 3 ( 82.24%) 0.9069*Al 2 s( 30.97%)p 2.23( 69.03%) -0.5564 -0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.76%) -0.4214*Cl 3 s( 22.36%)p 3.47( 77.64%) -0.4728 -0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 62. (0.17155) BD*( 1)Al 2 -Cl 5 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 5 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 63. (0.17155) BD*( 1)Al 2 -Cl 6 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 6 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 64. (0.08597) BD*( 1)Al 2 -Br 8 ( 78.04%) 0.8834*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 21.96%) -0.4687*Br 8 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7881 0.0129 0.4517 0.0093 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 4 90.0 153.1 90.0 149.6 3.4 -- -- -- 2. BD ( 1)Al 1 -Cl 5 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 3. BD ( 1)Al 1 -Cl 6 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 4. BD ( 1)Al 1 -Br 7 90.0 29.1 90.0 32.0 2.9 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 333.1 90.0 329.6 3.4 -- -- -- 6. BD ( 1)Al 2 -Cl 5 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 7. BD ( 1)Al 2 -Cl 6 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 8. BD ( 1)Al 2 -Br 8 90.0 209.1 90.0 212.0 2.9 -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 243.5 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 63.5 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 90.0 0.1 -- -- -- -- 17. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 18. LP ( 2)Cl 6 -- -- 90.0 0.1 -- -- -- -- 20. LP ( 2)Br 7 -- -- 90.0 118.8 -- -- -- -- 21. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Br 8 -- -- 90.0 298.8 -- -- -- -- 24. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 58. BD*( 1)Al 1 -Cl 5 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 59. BD*( 1)Al 1 -Cl 6 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 62. BD*( 1)Al 2 -Cl 5 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 63. BD*( 1)Al 2 -Cl 6 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 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 4 / 58. BD*( 1)Al 1 -Cl 5 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 59. BD*( 1)Al 1 -Cl 6 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 7 2.01 0.64 0.033 2. BD ( 1)Al 1 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 1.98 0.65 0.032 2. BD ( 1)Al 1 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 4.03 0.55 0.044 2. BD ( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 1.65 0.63 0.029 2. BD ( 1)Al 1 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 0.55 0.65 0.017 2. BD ( 1)Al 1 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 1.69 0.55 0.028 2. BD ( 1)Al 1 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.61 0.63 0.018 3. BD ( 1)Al 1 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 1.98 0.65 0.032 3. BD ( 1)Al 1 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 4.03 0.55 0.044 3. BD ( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 1.65 0.63 0.029 3. BD ( 1)Al 1 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 0.55 0.65 0.017 3. BD ( 1)Al 1 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 1.69 0.55 0.028 3. BD ( 1)Al 1 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.61 0.63 0.018 4. BD ( 1)Al 1 -Br 7 / 57. BD*( 1)Al 1 -Cl 4 2.93 0.61 0.038 4. BD ( 1)Al 1 -Br 7 / 58. BD*( 1)Al 1 -Cl 5 3.45 0.51 0.039 4. BD ( 1)Al 1 -Br 7 / 59. BD*( 1)Al 1 -Cl 6 3.45 0.51 0.039 5. BD ( 1)Al 2 -Cl 3 / 62. BD*( 1)Al 2 -Cl 5 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 63. BD*( 1)Al 2 -Cl 6 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 64. BD*( 1)Al 2 -Br 8 2.01 0.64 0.033 6. BD ( 1)Al 2 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 0.55 0.65 0.017 6. BD ( 1)Al 2 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 1.69 0.55 0.028 6. BD ( 1)Al 2 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.61 0.63 0.018 6. BD ( 1)Al 2 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 1.98 0.65 0.032 6. BD ( 1)Al 2 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 4.03 0.55 0.044 6. BD ( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 1.65 0.63 0.029 7. BD ( 1)Al 2 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 0.55 0.65 0.017 7. BD ( 1)Al 2 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 1.69 0.55 0.028 7. BD ( 1)Al 2 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.61 0.63 0.018 7. BD ( 1)Al 2 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 1.98 0.65 0.032 7. BD ( 1)Al 2 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 4.03 0.55 0.044 7. BD ( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 1.65 0.63 0.029 8. BD ( 1)Al 2 -Br 8 / 61. BD*( 1)Al 2 -Cl 3 2.93 0.61 0.038 8. BD ( 1)Al 2 -Br 8 / 62. BD*( 1)Al 2 -Cl 5 3.45 0.51 0.039 8. BD ( 1)Al 2 -Br 8 / 63. BD*( 1)Al 2 -Cl 6 3.45 0.51 0.039 9. LP ( 1)Cl 3 / 29. RY*( 1)Al 2 2.91 0.95 0.047 9. LP ( 1)Cl 3 / 30. RY*( 2)Al 2 1.81 1.00 0.038 9. LP ( 1)Cl 3 / 32. RY*( 4)Al 2 0.65 4.82 0.050 9. LP ( 1)Cl 3 / 64. BD*( 1)Al 2 -Br 8 1.45 0.70 0.029 10. LP ( 2)Cl 3 / 30. RY*( 2)Al 2 0.75 0.69 0.021 10. LP ( 2)Cl 3 / 54. RY*( 2)Br 8 0.56 2.29 0.032 10. LP ( 2)Cl 3 / 56. RY*( 4)Br 8 0.69 14.35 0.091 10. LP ( 2)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 5.44 0.31 0.038 10. LP ( 2)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 5.44 0.31 0.038 10. LP ( 2)Cl 3 / 64. BD*( 1)Al 2 -Br 8 7.06 0.39 0.047 11. LP ( 3)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 7.54 0.31 0.044 11. LP ( 3)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 7.54 0.31 0.044 12. LP ( 1)Cl 4 / 25. RY*( 1)Al 1 2.91 0.95 0.047 12. LP ( 1)Cl 4 / 26. RY*( 2)Al 1 1.81 1.00 0.038 12. LP ( 1)Cl 4 / 28. RY*( 4)Al 1 0.65 4.82 0.050 12. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 7 1.45 0.70 0.029 13. LP ( 2)Cl 4 / 26. RY*( 2)Al 1 0.75 0.69 0.021 13. LP ( 2)Cl 4 / 50. RY*( 2)Br 7 0.56 2.29 0.032 13. LP ( 2)Cl 4 / 52. RY*( 4)Br 7 0.69 14.35 0.091 13. LP ( 2)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 5.44 0.31 0.038 13. LP ( 2)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 5.44 0.31 0.038 13. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 7 7.06 0.39 0.047 14. LP ( 3)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 7.54 0.31 0.044 14. LP ( 3)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 7.54 0.31 0.044 15. LP ( 1)Cl 5 / 27. RY*( 3)Al 1 0.96 0.80 0.025 15. LP ( 1)Cl 5 / 31. RY*( 3)Al 2 0.96 0.80 0.025 16. LP ( 2)Cl 5 / 57. BD*( 1)Al 1 -Cl 4 3.67 0.45 0.037 16. LP ( 2)Cl 5 / 60. BD*( 1)Al 1 -Br 7 3.27 0.44 0.034 16. LP ( 2)Cl 5 / 61. BD*( 1)Al 2 -Cl 3 3.67 0.45 0.037 16. LP ( 2)Cl 5 / 64. BD*( 1)Al 2 -Br 8 3.27 0.44 0.034 17. LP ( 1)Cl 6 / 27. RY*( 3)Al 1 0.96 0.80 0.025 17. LP ( 1)Cl 6 / 31. RY*( 3)Al 2 0.96 0.80 0.025 18. LP ( 2)Cl 6 / 57. BD*( 1)Al 1 -Cl 4 3.67 0.45 0.037 18. LP ( 2)Cl 6 / 60. BD*( 1)Al 1 -Br 7 3.27 0.44 0.034 18. LP ( 2)Cl 6 / 61. BD*( 1)Al 2 -Cl 3 3.67 0.45 0.037 18. LP ( 2)Cl 6 / 64. BD*( 1)Al 2 -Br 8 3.27 0.44 0.034 19. LP ( 1)Br 7 / 25. RY*( 1)Al 1 4.76 0.95 0.060 19. LP ( 1)Br 7 / 26. RY*( 2)Al 1 1.08 0.99 0.029 19. LP ( 1)Br 7 / 28. RY*( 4)Al 1 0.83 4.82 0.057 19. LP ( 1)Br 7 / 40. RY*( 4)Cl 4 0.53 6.78 0.054 19. LP ( 1)Br 7 / 50. RY*( 2)Br 7 0.71 2.60 0.038 19. LP ( 1)Br 7 / 51. RY*( 3)Br 7 0.55 4.58 0.045 19. LP ( 1)Br 7 / 52. RY*( 4)Br 7 0.96 14.66 0.107 19. LP ( 1)Br 7 / 57. BD*( 1)Al 1 -Cl 4 1.45 0.71 0.029 20. LP ( 2)Br 7 / 26. RY*( 2)Al 1 0.60 0.67 0.018 20. LP ( 2)Br 7 / 32. RY*( 4)Al 2 0.57 4.49 0.046 20. LP ( 2)Br 7 / 40. RY*( 4)Cl 4 0.58 6.45 0.055 20. LP ( 2)Br 7 / 57. BD*( 1)Al 1 -Cl 4 7.28 0.39 0.048 20. LP ( 2)Br 7 / 58. BD*( 1)Al 1 -Cl 5 5.17 0.29 0.035 20. LP ( 2)Br 7 / 59. BD*( 1)Al 1 -Cl 6 5.17 0.29 0.035 21. LP ( 3)Br 7 / 58. BD*( 1)Al 1 -Cl 5 7.17 0.29 0.042 21. LP ( 3)Br 7 / 59. BD*( 1)Al 1 -Cl 6 7.17 0.29 0.042 22. LP ( 1)Br 8 / 29. RY*( 1)Al 2 4.76 0.95 0.060 22. LP ( 1)Br 8 / 30. RY*( 2)Al 2 1.08 0.99 0.029 22. LP ( 1)Br 8 / 32. RY*( 4)Al 2 0.83 4.82 0.057 22. LP ( 1)Br 8 / 36. RY*( 4)Cl 3 0.53 6.78 0.054 22. LP ( 1)Br 8 / 54. RY*( 2)Br 8 0.71 2.60 0.038 22. LP ( 1)Br 8 / 55. RY*( 3)Br 8 0.55 4.58 0.045 22. LP ( 1)Br 8 / 56. RY*( 4)Br 8 0.96 14.66 0.107 22. LP ( 1)Br 8 / 61. BD*( 1)Al 2 -Cl 3 1.45 0.71 0.029 23. LP ( 2)Br 8 / 28. RY*( 4)Al 1 0.57 4.49 0.046 23. LP ( 2)Br 8 / 30. RY*( 2)Al 2 0.60 0.67 0.018 23. LP ( 2)Br 8 / 36. RY*( 4)Cl 3 0.58 6.45 0.055 23. LP ( 2)Br 8 / 61. BD*( 1)Al 2 -Cl 3 7.28 0.39 0.048 23. LP ( 2)Br 8 / 62. BD*( 1)Al 2 -Cl 5 5.17 0.29 0.035 23. LP ( 2)Br 8 / 63. BD*( 1)Al 2 -Cl 6 5.17 0.29 0.035 24. LP ( 3)Br 8 / 62. BD*( 1)Al 2 -Cl 5 7.17 0.29 0.042 24. LP ( 3)Br 8 / 63. BD*( 1)Al 2 -Cl 6 7.17 0.29 0.042 58. BD*( 1)Al 1 -Cl 5 / 26. RY*( 2)Al 1 0.63 0.38 0.046 58. BD*( 1)Al 1 -Cl 5 / 28. RY*( 4)Al 1 1.04 4.20 0.201 58. BD*( 1)Al 1 -Cl 5 / 32. RY*( 4)Al 2 0.84 4.20 0.180 58. BD*( 1)Al 1 -Cl 5 / 41. RY*( 1)Cl 5 0.96 1.13 0.101 58. BD*( 1)Al 1 -Cl 5 / 42. RY*( 2)Cl 5 2.11 4.65 0.302 58. BD*( 1)Al 1 -Cl 5 / 44. RY*( 4)Cl 5 1.94 4.03 0.269 58. BD*( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.63 0.08 0.018 59. BD*( 1)Al 1 -Cl 6 / 26. RY*( 2)Al 1 0.63 0.38 0.046 59. BD*( 1)Al 1 -Cl 6 / 28. RY*( 4)Al 1 1.04 4.20 0.201 59. BD*( 1)Al 1 -Cl 6 / 32. RY*( 4)Al 2 0.84 4.20 0.180 59. BD*( 1)Al 1 -Cl 6 / 45. RY*( 1)Cl 6 0.96 1.13 0.101 59. BD*( 1)Al 1 -Cl 6 / 46. RY*( 2)Cl 6 2.11 4.65 0.302 59. BD*( 1)Al 1 -Cl 6 / 48. RY*( 4)Cl 6 1.94 4.03 0.269 59. BD*( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.63 0.08 0.018 62. BD*( 1)Al 2 -Cl 5 / 28. RY*( 4)Al 1 0.84 4.20 0.180 62. BD*( 1)Al 2 -Cl 5 / 30. RY*( 2)Al 2 0.63 0.38 0.046 62. BD*( 1)Al 2 -Cl 5 / 32. RY*( 4)Al 2 1.04 4.20 0.201 62. BD*( 1)Al 2 -Cl 5 / 41. RY*( 1)Cl 5 0.96 1.13 0.101 62. BD*( 1)Al 2 -Cl 5 / 42. RY*( 2)Cl 5 2.11 4.65 0.302 62. BD*( 1)Al 2 -Cl 5 / 44. RY*( 4)Cl 5 1.94 4.03 0.269 62. BD*( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.63 0.08 0.018 63. BD*( 1)Al 2 -Cl 6 / 28. RY*( 4)Al 1 0.84 4.20 0.180 63. BD*( 1)Al 2 -Cl 6 / 30. RY*( 2)Al 2 0.63 0.38 0.046 63. BD*( 1)Al 2 -Cl 6 / 32. RY*( 4)Al 2 1.04 4.20 0.201 63. BD*( 1)Al 2 -Cl 6 / 45. RY*( 1)Cl 6 0.96 1.13 0.101 63. BD*( 1)Al 2 -Cl 6 / 46. RY*( 2)Cl 6 2.11 4.65 0.302 63. BD*( 1)Al 2 -Cl 6 / 48. RY*( 4)Cl 6 1.94 4.03 0.269 63. BD*( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.63 0.08 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96640 -0.60058 58(g),59(g),60(g) 2. BD ( 1)Al 1 -Cl 5 1.96285 -0.58764 59(g),57(g),63(v),60(g) 64(v),61(v) 3. BD ( 1)Al 1 -Cl 6 1.96285 -0.58764 58(g),57(g),62(v),60(g) 64(v),61(v) 4. BD ( 1)Al 1 -Br 7 1.95773 -0.54698 58(g),59(g),57(g) 5. BD ( 1)Al 2 -Cl 3 1.96640 -0.60058 62(g),63(g),64(g) 6. BD ( 1)Al 2 -Cl 5 1.96285 -0.58764 63(g),61(g),59(v),64(g) 60(v),57(v) 7. BD ( 1)Al 2 -Cl 6 1.96285 -0.58764 62(g),61(g),58(v),64(g) 60(v),57(v) 8. BD ( 1)Al 2 -Br 8 1.95773 -0.54698 62(g),63(g),61(g) 9. LP ( 1)Cl 3 1.97936 -0.65878 29(v),30(v),64(v),32(v) 10. LP ( 2)Cl 3 1.93169 -0.34648 64(v),62(v),63(v),30(v) 56(r),54(r) 11. LP ( 3)Cl 3 1.92040 -0.34802 62(v),63(v) 12. LP ( 1)Cl 4 1.97936 -0.65878 25(v),26(v),60(v),28(v) 13. LP ( 2)Cl 4 1.93169 -0.34648 60(v),58(v),59(v),26(v) 52(r),50(r) 14. LP ( 3)Cl 4 1.92040 -0.34802 58(v),59(v) 15. LP ( 1)Cl 5 1.98085 -0.60813 27(v),31(v) 16. LP ( 2)Cl 5 1.95595 -0.39329 57(v),61(v),60(v),64(v) 17. LP ( 1)Cl 6 1.98085 -0.60813 27(v),31(v) 18. LP ( 2)Cl 6 1.95595 -0.39329 57(v),61(v),60(v),64(v) 19. LP ( 1)Br 7 1.97817 -0.65401 25(v),57(v),26(v),52(g) 28(v),50(g),51(g),40(r) 20. LP ( 2)Br 7 1.93005 -0.32480 57(v),58(v),59(v),26(v) 40(r),32(r) 21. LP ( 3)Br 7 1.91991 -0.32657 58(v),59(v) 22. LP ( 1)Br 8 1.97817 -0.65401 29(v),61(v),30(v),56(g) 32(v),54(g),55(g),36(r) 23. LP ( 2)Br 8 1.93005 -0.32480 61(v),62(v),63(v),30(v) 36(r),28(r) 24. LP ( 3)Br 8 1.91991 -0.32657 62(v),63(v) 25. RY*( 1)Al 1 0.01578 0.29531 26. RY*( 2)Al 1 0.00794 0.34027 27. RY*( 3)Al 1 0.00463 0.19354 28. RY*( 4)Al 1 0.00044 4.16230 29. RY*( 1)Al 2 0.01578 0.29531 30. RY*( 2)Al 2 0.00794 0.34027 31. RY*( 3)Al 2 0.00463 0.19354 32. RY*( 4)Al 2 0.00044 4.16230 33. RY*( 1)Cl 3 0.00021 2.11188 34. RY*( 2)Cl 3 0.00007 0.71520 35. RY*( 3)Cl 3 0.00004 0.92295 36. RY*( 4)Cl 3 0.00004 6.12169 37. RY*( 1)Cl 4 0.00021 2.11188 38. RY*( 2)Cl 4 0.00007 0.71520 39. RY*( 3)Cl 4 0.00004 0.92295 40. RY*( 4)Cl 4 0.00004 6.12169 41. RY*( 1)Cl 5 0.00031 1.09780 42. RY*( 2)Cl 5 0.00026 4.61806 43. RY*( 3)Cl 5 0.00011 0.74214 44. RY*( 4)Cl 5 0.00007 3.98910 45. RY*( 1)Cl 6 0.00031 1.09780 46. RY*( 2)Cl 6 0.00026 4.61806 47. RY*( 3)Cl 6 0.00011 0.74214 48. RY*( 4)Cl 6 0.00007 3.98910 49. RY*( 1)Br 7 0.00015 0.53141 50. RY*( 2)Br 7 0.00013 1.94101 51. RY*( 3)Br 7 0.00007 3.92301 52. RY*( 4)Br 7 0.00002 14.00137 53. RY*( 1)Br 8 0.00015 0.53141 54. RY*( 2)Br 8 0.00013 1.94101 55. RY*( 3)Br 8 0.00007 3.92301 56. RY*( 4)Br 8 0.00002 14.00137 57. BD*( 1)Al 1 -Cl 4 0.09446 0.06090 58. BD*( 1)Al 1 -Cl 5 0.17155 -0.03618 59(g),62(g),63(v),42(g) 44(g),28(g),41(g),32(v) 26(g) 59. BD*( 1)Al 1 -Cl 6 0.17155 -0.03618 63(g),58(g),62(v),46(g) 48(g),28(g),45(g),32(v) 26(g) 60. BD*( 1)Al 1 -Br 7 0.08597 0.04298 61. BD*( 1)Al 2 -Cl 3 0.09446 0.06090 62. BD*( 1)Al 2 -Cl 5 0.17155 -0.03618 58(g),63(g),59(v),42(g) 44(g),32(g),41(g),28(v) 30(g) 63. BD*( 1)Al 2 -Cl 6 0.17155 -0.03618 59(g),62(g),58(v),46(g) 48(g),32(g),45(g),28(v) 30(g) 64. BD*( 1)Al 2 -Br 8 0.08597 0.04298 ------------------------------- Total Lewis 162.89244 ( 99.3247%) Valence non-Lewis 1.04706 ( 0.6384%) Rydberg non-Lewis 0.06050 ( 0.0369%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|LANL2DZ|Al2Br2Cl4|MG441 7|14-May-2019|0||# opt freq b3lyp/lanl2dz pop=(nbo,full) geom=connecti vity||trans_br_opt||0,1|Al,-0.6164381416,1.669241726,0.|Al,0.616438141 6,-1.669241726,0.|Cl,2.7821755955,-1.9225703249,0.|Cl,-2.7821755955,1. 9225703249,0.|Cl,0.,0.,1.6425472464|Cl,0.,0.,-1.6425472464|Br,0.903541 7986,3.4412515656,0.|Br,-0.9035417986,-3.4412515656,0.||Version=EM64W- G09RevD.01|State=1-AG|HF=-90.4728795|RMSD=6.096e-009|RMSF=3.373e-005|D ipole=0.,0.,0.|Quadrupole=-4.6814353,-0.1550345,4.8364697,1.3498172,0. ,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:57:46 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/LANL2DZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" ------------ trans_br_opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.6164381416,1.669241726,0. Al,0,0.6164381416,-1.669241726,0. Cl,0,2.7821755955,-1.9225703249,0. Cl,0,-2.7821755955,1.9225703249,0. Cl,0,0.,0.,1.6425472464 Cl,0,0.,0.,-1.6425472464 Br,0,0.9035417986,3.4412515656,0. Br,0,-0.9035417986,-3.4412515656,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1805 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.4216 calculate D2E/DX2 analytically ! ! R3 R(1,6) 2.4216 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.3346 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1805 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.4216 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.4216 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.3346 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 109.4457 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 109.4457 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 123.9504 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 85.4187 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.9445 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.9445 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 109.4457 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 109.4457 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 123.9504 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 85.4187 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 110.9445 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 110.9445 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 94.5813 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 94.5813 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,2) 109.0197 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,2) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,2) -110.6899 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,2) -109.0197 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,2) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,2) 110.6899 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,1) 109.0197 calculate D2E/DX2 analytically ! ! D8 D(6,2,5,1) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,2,5,1) -110.6899 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) -109.0197 calculate D2E/DX2 analytically ! ! D11 D(5,2,6,1) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) 110.6899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.616438 1.669242 0.000000 2 13 0 0.616438 -1.669242 0.000000 3 17 0 2.782176 -1.922570 0.000000 4 17 0 -2.782176 1.922570 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 0.903542 3.441252 0.000000 8 35 0 -0.903542 -3.441252 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558856 0.000000 3 Cl 4.944865 2.180503 0.000000 4 Cl 2.180503 4.944865 6.763661 0.000000 5 Cl 2.421637 2.421637 3.759620 3.759620 0.000000 6 Cl 2.421637 2.421637 3.759620 3.759620 3.285094 7 Br 2.334600 5.118552 5.683296 3.986340 3.918745 8 Br 5.118552 2.334600 3.986340 5.683296 3.918745 6 7 8 6 Cl 0.000000 7 Br 3.918745 0.000000 8 Br 3.918745 7.115785 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779428 0.000000 2 13 0 0.000000 -1.779428 0.000000 3 17 0 1.943871 -2.767335 0.000000 4 17 0 -1.943871 2.767335 0.000000 5 17 0 0.000000 0.000000 1.642547 6 17 0 0.000000 0.000000 -1.642547 7 35 0 2.039728 2.915152 0.000000 8 35 0 -2.039728 -2.915152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5762248 0.2046859 0.1702346 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8033817509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Br trans\trans_br_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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. SCF Done: E(RB3LYP) = -90.4728795201 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 3.7538 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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=3056530. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.42D+02 5.85D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.35D+01 9.45D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 1.15D-01 8.78D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 8.12D-04 6.86D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 2.48D-06 3.03D-04. 12 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 3.51D-09 1.05D-05. 5 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 5.11D-12 6.35D-07. 2 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 7.39D-15 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 102.67 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) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90646 -0.88160 -0.84358 -0.84183 -0.79853 Alpha occ. eigenvalues -- -0.79771 -0.52153 -0.49897 -0.46325 -0.43727 Alpha occ. eigenvalues -- -0.43459 -0.41836 -0.40349 -0.40305 -0.39926 Alpha occ. eigenvalues -- -0.38304 -0.36379 -0.35870 -0.35694 -0.35654 Alpha occ. eigenvalues -- -0.33768 -0.33438 -0.33431 -0.33309 Alpha virt. eigenvalues -- -0.12039 -0.09747 -0.06997 -0.01259 -0.01245 Alpha virt. eigenvalues -- -0.00657 0.01574 0.02832 0.13916 0.14944 Alpha virt. eigenvalues -- 0.16284 0.16763 0.18300 0.19926 0.48885 Alpha virt. eigenvalues -- 0.49012 0.49211 0.50386 0.53288 0.53408 Alpha virt. eigenvalues -- 0.60935 0.63973 0.68193 0.68587 0.70823 Alpha virt. eigenvalues -- 0.71320 0.73479 0.73750 0.75144 0.76611 Alpha virt. eigenvalues -- 0.80016 0.80107 3.53246 6.20865 6.74625 Alpha virt. eigenvalues -- 7.10083 7.99098 10.03519 18.74740 18.96021 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.90646 -0.88160 -0.84358 -0.84183 -0.79853 1 1 Al 1S 0.06838 0.00000 -0.06581 0.05174 0.05148 2 2S 0.00898 0.00000 -0.01185 0.00047 0.01861 3 3PX -0.00259 0.00000 0.04236 -0.04362 0.05138 4 3PY -0.03919 0.00000 -0.02206 0.03065 0.01848 5 3PZ 0.00000 0.03436 0.00000 0.00000 0.00000 6 4PX 0.00024 0.00000 -0.00712 0.01328 -0.00615 7 4PY 0.00632 0.00000 0.01409 -0.00924 -0.01120 8 4PZ 0.00000 -0.00297 0.00000 0.00000 0.00000 9 2 Al 1S 0.06838 0.00000 0.06581 0.05174 -0.05148 10 2S 0.00898 0.00000 0.01185 0.00047 -0.01861 11 3PX 0.00259 0.00000 0.04236 0.04362 0.05138 12 3PY 0.03919 0.00000 -0.02206 -0.03065 0.01848 13 3PZ 0.00000 0.03436 0.00000 0.00000 0.00000 14 4PX -0.00024 0.00000 -0.00712 -0.01328 -0.00615 15 4PY -0.00632 0.00000 0.01409 0.00924 -0.01120 16 4PZ 0.00000 -0.00297 0.00000 0.00000 0.00000 17 3 Cl 1S 0.04593 0.00000 0.40562 0.40515 0.05074 18 2S 0.02780 0.00000 0.28346 0.28665 0.03704 19 3PX -0.00913 0.00000 -0.05377 -0.05274 -0.00277 20 3PY 0.00692 0.00000 0.02852 0.02739 0.00319 21 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 22 4PX -0.00591 0.00000 -0.04184 -0.04202 -0.00021 23 4PY 0.00291 0.00000 0.02067 0.02160 0.00182 24 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 25 4 Cl 1S 0.04593 0.00000 -0.40562 0.40515 -0.05074 26 2S 0.02780 0.00000 -0.28346 0.28665 -0.03704 27 3PX 0.00913 0.00000 -0.05377 0.05274 -0.00277 28 3PY -0.00692 0.00000 0.02852 -0.02739 0.00319 29 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 30 4PX 0.00591 0.00000 -0.04184 0.04202 -0.00021 31 4PY -0.00291 0.00000 0.02067 -0.02160 0.00182 32 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 33 5 Cl 1S 0.39395 0.42203 0.00000 -0.06493 0.00000 34 2S 0.27548 0.30513 0.00000 -0.05162 0.00000 35 3PX 0.00000 0.00000 0.00325 0.00000 0.00398 36 3PY 0.00000 0.00000 -0.00923 0.00000 0.00814 37 3PZ -0.05844 -0.04512 0.00000 0.00555 0.00000 38 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 39 4PY 0.00000 0.00000 -0.00100 0.00000 0.00217 40 4PZ -0.05357 -0.05271 0.00000 0.00714 0.00000 41 6 Cl 1S 0.39395 -0.42203 0.00000 -0.06493 0.00000 42 2S 0.27548 -0.30513 0.00000 -0.05162 0.00000 43 3PX 0.00000 0.00000 0.00325 0.00000 0.00398 44 3PY 0.00000 0.00000 -0.00923 0.00000 0.00814 45 3PZ 0.05844 -0.04512 0.00000 -0.00555 0.00000 46 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 47 4PY 0.00000 0.00000 -0.00100 0.00000 0.00217 48 4PZ 0.05357 -0.05271 0.00000 -0.00714 0.00000 49 7 Br 1S 0.01075 0.00000 -0.01854 0.01366 0.19377 50 2S 0.02586 0.00000 -0.04837 0.03458 0.51320 51 3PX -0.00588 0.00000 0.00826 -0.00622 -0.05078 52 3PY -0.00507 0.00000 0.00354 -0.00171 -0.02985 53 3PZ 0.00000 0.00203 0.00000 0.00000 0.00000 54 4PX -0.00266 0.00000 0.00652 -0.00557 -0.02759 55 4PY -0.00156 0.00000 0.00159 -0.00192 -0.01436 56 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 57 8 Br 1S 0.01075 0.00000 0.01854 0.01366 -0.19377 58 2S 0.02586 0.00000 0.04837 0.03458 -0.51320 59 3PX 0.00588 0.00000 0.00826 0.00622 -0.05078 60 3PY 0.00507 0.00000 0.00354 0.00171 -0.02985 61 3PZ 0.00000 0.00203 0.00000 0.00000 0.00000 62 4PX 0.00266 0.00000 0.00652 0.00557 -0.02759 63 4PY 0.00156 0.00000 0.00159 0.00192 -0.01436 64 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BG)--O (AG)--O Eigenvalues -- -0.79771 -0.52153 -0.49897 -0.46325 -0.43727 1 1 Al 1S 0.04500 0.23471 -0.19666 0.00000 -0.13173 2 2S 0.00994 0.17964 -0.10473 0.00000 -0.07827 3 3PX 0.05121 0.00023 0.00077 0.00000 0.02670 4 3PY 0.02536 -0.05368 0.06075 0.00000 -0.15817 5 3PZ 0.00000 0.00000 0.00000 0.16319 0.00000 6 4PX -0.01304 -0.00071 -0.00072 0.00000 -0.00344 7 4PY -0.00688 -0.06189 0.03019 0.00000 -0.01326 8 4PZ 0.00000 0.00000 0.00000 0.01215 0.00000 9 2 Al 1S 0.04500 -0.23471 -0.19666 0.00000 -0.13173 10 2S 0.00994 -0.17964 -0.10473 0.00000 -0.07827 11 3PX -0.05121 0.00023 -0.00077 0.00000 -0.02670 12 3PY -0.02536 -0.05368 -0.06075 0.00000 0.15817 13 3PZ 0.00000 0.00000 0.00000 -0.16319 0.00000 14 4PX 0.01304 -0.00071 0.00072 0.00000 0.00344 15 4PY 0.00688 -0.06189 -0.03019 0.00000 0.01326 16 4PZ 0.00000 0.00000 0.00000 -0.01215 0.00000 17 3 Cl 1S -0.04169 0.08425 0.06626 0.00000 0.08742 18 2S -0.03262 0.09150 0.06782 0.00000 0.09820 19 3PX 0.00213 0.07699 0.07356 0.00000 0.21370 20 3PY -0.00324 -0.05334 -0.05290 0.00000 -0.05710 21 3PZ 0.00000 0.00000 0.00000 -0.05233 0.00000 22 4PX -0.00036 0.06316 0.07090 0.00000 0.19369 23 4PY -0.00104 -0.03124 -0.03969 0.00000 -0.05452 24 4PZ 0.00000 0.00000 0.00000 -0.05010 0.00000 25 4 Cl 1S -0.04169 -0.08425 0.06626 0.00000 0.08742 26 2S -0.03262 -0.09150 0.06782 0.00000 0.09820 27 3PX -0.00213 0.07699 -0.07356 0.00000 -0.21370 28 3PY 0.00324 -0.05334 0.05290 0.00000 0.05710 29 3PZ 0.00000 0.00000 0.00000 0.05233 0.00000 30 4PX 0.00036 0.06316 -0.07090 0.00000 -0.19369 31 4PY 0.00104 -0.03124 0.03969 0.00000 0.05452 32 4PZ 0.00000 0.00000 0.00000 0.05010 0.00000 33 5 Cl 1S -0.03433 0.00000 0.14691 0.00000 -0.02577 34 2S -0.03077 0.00000 0.16237 0.00000 -0.01101 35 3PX 0.00000 0.00056 0.00000 -0.00040 0.00000 36 3PY 0.00000 0.24404 0.00000 0.32964 0.00000 37 3PZ 0.00150 0.00000 0.24302 0.00000 -0.17331 38 4PX 0.00000 0.00049 0.00000 -0.00080 0.00000 39 4PY 0.00000 0.20241 0.00000 0.33808 0.00000 40 4PZ 0.00250 0.00000 0.24107 0.00000 -0.18169 41 6 Cl 1S -0.03433 0.00000 0.14691 0.00000 -0.02577 42 2S -0.03077 0.00000 0.16237 0.00000 -0.01101 43 3PX 0.00000 0.00056 0.00000 0.00040 0.00000 44 3PY 0.00000 0.24404 0.00000 -0.32964 0.00000 45 3PZ -0.00150 0.00000 -0.24302 0.00000 0.17331 46 4PX 0.00000 0.00049 0.00000 0.00080 0.00000 47 4PY 0.00000 0.20241 0.00000 -0.33808 0.00000 48 4PZ -0.00250 0.00000 -0.24107 0.00000 0.18169 49 7 Br 1S 0.19467 -0.03990 0.02977 0.00000 0.03204 50 2S 0.51775 -0.12699 0.09391 0.00000 0.10814 51 3PX -0.05058 -0.06632 0.06073 0.00000 0.14347 52 3PY -0.02926 -0.05013 0.04748 0.00000 0.03580 53 3PZ 0.00000 0.00000 0.00000 0.04029 0.00000 54 4PX -0.02781 -0.04709 0.05145 0.00000 0.10942 55 4PY -0.01541 -0.01985 0.02524 0.00000 0.02961 56 4PZ 0.00000 0.00000 0.00000 0.03369 0.00000 57 8 Br 1S 0.19467 0.03990 0.02977 0.00000 0.03204 58 2S 0.51775 0.12699 0.09391 0.00000 0.10814 59 3PX 0.05058 -0.06632 -0.06073 0.00000 -0.14347 60 3PY 0.02926 -0.05013 -0.04748 0.00000 -0.03580 61 3PZ 0.00000 0.00000 0.00000 -0.04029 0.00000 62 4PX 0.02781 -0.04709 -0.05145 0.00000 -0.10942 63 4PY 0.01541 -0.01985 -0.02524 0.00000 -0.02961 64 4PZ 0.00000 0.00000 0.00000 -0.03369 0.00000 11 12 13 14 15 (BU)--O (BU)--O (AG)--O (AU)--O (BG)--O Eigenvalues -- -0.43459 -0.41836 -0.40349 -0.40305 -0.39926 1 1 Al 1S -0.00851 0.09227 -0.03372 0.00000 0.00000 2 2S -0.00743 0.05036 -0.02266 0.00000 0.00000 3 3PX 0.17480 0.01195 -0.21761 0.00000 0.00000 4 3PY -0.02095 0.16453 -0.03231 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.09223 -0.00080 6 4PX 0.04535 0.01844 0.02194 0.00000 0.00000 7 4PY 0.00385 -0.01655 -0.00738 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.01201 -0.00578 9 2 Al 1S 0.00851 -0.09227 -0.03372 0.00000 0.00000 10 2S 0.00743 -0.05036 -0.02266 0.00000 0.00000 11 3PX 0.17480 0.01195 0.21761 0.00000 0.00000 12 3PY -0.02095 0.16453 0.03231 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 -0.09223 0.00080 14 4PX 0.04535 0.01844 -0.02194 0.00000 0.00000 15 4PY 0.00385 -0.01655 0.00738 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.01201 0.00578 17 3 Cl 1S -0.06698 0.05894 -0.05352 0.00000 0.00000 18 2S -0.09003 0.05456 -0.04894 0.00000 0.00000 19 3PX -0.12544 0.20822 -0.15400 0.00000 0.00000 20 3PY 0.10971 -0.01459 0.15676 0.00000 0.00000 21 3PZ 0.00000 0.00000 0.00000 -0.04966 0.05094 22 4PX -0.09717 0.20515 -0.13859 0.00000 0.00000 23 4PY 0.09683 -0.00834 0.14847 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 -0.05153 0.06530 25 4 Cl 1S 0.06698 -0.05894 -0.05352 0.00000 0.00000 26 2S 0.09003 -0.05456 -0.04894 0.00000 0.00000 27 3PX -0.12544 0.20822 0.15400 0.00000 0.00000 28 3PY 0.10971 -0.01459 -0.15676 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.04966 -0.05094 30 4PX -0.09717 0.20515 0.13859 0.00000 0.00000 31 4PY 0.09683 -0.00834 -0.14847 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.05153 -0.06530 33 5 Cl 1S 0.00000 0.00000 0.00189 0.05945 0.00000 34 2S 0.00000 0.00000 0.00306 0.03729 0.00000 35 3PX 0.26383 0.07124 0.00000 0.00000 0.37044 36 3PY 0.03368 -0.19644 0.00000 0.00000 0.00651 37 3PZ 0.00000 0.00000 -0.01625 0.37180 0.00000 38 4PX 0.26743 0.07045 0.00000 0.00000 0.39931 39 4PY 0.03590 -0.20754 0.00000 0.00000 0.00943 40 4PZ 0.00000 0.00000 -0.01548 0.39363 0.00000 41 6 Cl 1S 0.00000 0.00000 0.00189 -0.05945 0.00000 42 2S 0.00000 0.00000 0.00306 -0.03729 0.00000 43 3PX 0.26383 0.07124 0.00000 0.00000 -0.37044 44 3PY 0.03368 -0.19644 0.00000 0.00000 -0.00651 45 3PZ 0.00000 0.00000 0.01625 0.37180 0.00000 46 4PX 0.26743 0.07045 0.00000 0.00000 -0.39931 47 4PY 0.03590 -0.20754 0.00000 0.00000 -0.00943 48 4PZ 0.00000 0.00000 0.01548 0.39363 0.00000 49 7 Br 1S -0.02527 -0.03031 0.03869 0.00000 0.00000 50 2S -0.09187 -0.10117 0.12113 0.00000 0.00000 51 3PX -0.07084 -0.16696 0.22028 0.00000 0.00000 52 3PY -0.08576 -0.04647 0.14830 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 -0.03070 0.02905 54 4PX -0.04048 -0.13492 0.16877 0.00000 0.00000 55 4PY -0.06524 -0.02764 0.11967 0.00000 0.00000 56 4PZ 0.00000 0.00000 0.00000 -0.02736 0.04397 57 8 Br 1S 0.02527 0.03031 0.03869 0.00000 0.00000 58 2S 0.09187 0.10117 0.12113 0.00000 0.00000 59 3PX -0.07084 -0.16696 -0.22028 0.00000 0.00000 60 3PY -0.08576 -0.04647 -0.14830 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 -0.03070 -0.02905 62 4PX -0.04048 -0.13492 -0.16877 0.00000 0.00000 63 4PY -0.06524 -0.02764 -0.11967 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 -0.02736 -0.04397 16 17 18 19 20 (BU)--O (AU)--O (AG)--O (BG)--O (BU)--O Eigenvalues -- -0.38304 -0.36379 -0.35870 -0.35694 -0.35654 1 1 Al 1S -0.02466 0.00000 0.02337 0.00000 -0.02602 2 2S -0.01913 0.00000 0.00960 0.00000 -0.04328 3 3PX -0.13008 0.00000 0.01513 0.00000 -0.01762 4 3PY -0.03521 0.00000 -0.02931 0.00000 0.02404 5 3PZ 0.00000 0.08390 0.00000 -0.04179 0.00000 6 4PX 0.05692 0.00000 -0.01839 0.00000 0.01728 7 4PY -0.00187 0.00000 -0.07113 0.00000 0.11095 8 4PZ 0.00000 0.07364 0.00000 -0.07132 0.00000 9 2 Al 1S 0.02466 0.00000 0.02337 0.00000 0.02602 10 2S 0.01913 0.00000 0.00960 0.00000 0.04328 11 3PX -0.13008 0.00000 -0.01513 0.00000 -0.01762 12 3PY -0.03521 0.00000 0.02931 0.00000 0.02404 13 3PZ 0.00000 0.08390 0.00000 0.04179 0.00000 14 4PX 0.05692 0.00000 0.01839 0.00000 0.01728 15 4PY -0.00187 0.00000 0.07113 0.00000 0.11095 16 4PZ 0.00000 0.07364 0.00000 0.07132 0.00000 17 3 Cl 1S 0.02865 0.00000 0.00033 0.00000 -0.00065 18 2S 0.00835 0.00000 0.00704 0.00000 0.00953 19 3PX 0.14391 0.00000 0.15642 0.00000 0.13400 20 3PY -0.10730 0.00000 0.30212 0.00000 0.31309 21 3PZ 0.00000 0.34202 0.00000 0.35370 0.00000 22 4PX 0.14619 0.00000 0.15976 0.00000 0.13372 23 4PY -0.10619 0.00000 0.31831 0.00000 0.32316 24 4PZ 0.00000 0.35565 0.00000 0.36661 0.00000 25 4 Cl 1S -0.02865 0.00000 0.00033 0.00000 0.00065 26 2S -0.00835 0.00000 0.00704 0.00000 -0.00953 27 3PX 0.14391 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2S -0.00031 -0.00017 -0.00002 0.32427 1.21916 51 3PX -0.00002 -0.00015 -0.00003 0.00000 0.00000 52 3PY -0.00012 -0.00028 -0.00015 0.00000 0.00000 53 3PZ -0.00002 -0.00015 -0.00002 0.00000 0.00000 54 4PX -0.00032 -0.00165 -0.00022 0.00000 0.00000 55 4PY -0.00148 -0.00283 -0.00188 0.00000 0.00000 56 4PZ 0.00011 -0.00162 -0.00011 0.00000 0.00000 57 8 Br 1S -0.00001 0.00000 0.00000 0.00000 0.00000 58 2S -0.00031 -0.00017 -0.00002 0.00000 0.00000 59 3PX -0.00002 -0.00015 -0.00003 0.00000 0.00000 60 3PY -0.00012 -0.00028 -0.00015 0.00000 0.00000 61 3PZ -0.00002 -0.00015 -0.00002 0.00000 0.00000 62 4PX -0.00032 -0.00165 -0.00022 0.00000 0.00000 63 4PY -0.00148 -0.00283 -0.00188 0.00000 0.00000 64 4PZ 0.00011 -0.00162 -0.00011 0.00000 0.00000 51 52 53 54 55 51 3PX 0.47967 52 3PY 0.00000 0.55803 53 3PZ 0.00000 0.00000 0.58347 54 4PX 0.27246 0.00000 0.00000 0.33972 55 4PY 0.00000 0.33745 0.00000 0.00000 0.44590 56 4PZ 0.00000 0.00000 0.37461 0.00000 0.00000 57 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.52305 57 8 Br 1S 0.00000 0.16641 58 2S 0.00000 0.32427 1.21916 59 3PX 0.00000 0.00000 0.00000 0.47967 60 3PY 0.00000 0.00000 0.00000 0.00000 0.55803 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.27246 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.33745 64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.58347 62 4PX 0.00000 0.33972 63 4PY 0.00000 0.00000 0.44590 64 4PZ 0.37461 0.00000 0.00000 0.52305 Gross orbital populations: 1 1 1 Al 1S 0.59628 2 2S 0.26671 3 3PX 0.45709 4 3PY 0.33840 5 3PZ 0.25265 6 4PX 0.02604 7 4PY 0.06777 8 4PZ 0.09452 9 2 Al 1S 0.59628 10 2S 0.26671 11 3PX 0.45709 12 3PY 0.33840 13 3PZ 0.25265 14 4PX 0.02604 15 4PY 0.06777 16 4PZ 0.09452 17 3 Cl 1S 1.17537 18 2S 0.81308 19 3PX 0.78705 20 3PY 0.88178 21 3PZ 0.90768 22 4PX 0.82153 23 4PY 0.93342 24 4PZ 0.99385 25 4 Cl 1S 1.17537 26 2S 0.81308 27 3PX 0.78705 28 3PY 0.88178 29 3PZ 0.90768 30 4PX 0.82153 31 4PY 0.93342 32 4PZ 0.99385 33 5 Cl 1S 1.17325 34 2S 0.80399 35 3PX 0.93801 36 3PY 0.79523 37 3PZ 0.84588 38 4PX 1.00354 39 4PY 0.85971 40 4PZ 0.93002 41 6 Cl 1S 1.17325 42 2S 0.80399 43 3PX 0.93801 44 3PY 0.79523 45 3PZ 0.84588 46 4PX 1.00354 47 4PY 0.85971 48 4PZ 0.93002 49 7 Br 1S 0.48652 50 2S 1.50357 51 3PX 0.82986 52 3PY 0.93482 53 3PZ 0.97316 54 4PX 0.72908 55 4PY 0.84614 56 4PZ 0.93402 57 8 Br 1S 0.48652 58 2S 1.50357 59 3PX 0.82986 60 3PY 0.93482 61 3PZ 0.97316 62 4PX 0.72908 63 4PY 0.84614 64 4PZ 0.93402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264336 -0.067942 -0.002928 0.314839 0.121555 0.121555 2 Al -0.067942 1.264336 0.314839 -0.002928 0.121555 0.121555 3 Cl -0.002928 0.314839 7.041943 0.000000 -0.013073 -0.013073 4 Cl 0.314839 -0.002928 0.000000 7.041943 -0.013073 -0.013073 5 Cl 0.121555 0.121555 -0.013073 -0.013073 7.206346 -0.043778 6 Cl 0.121555 0.121555 -0.013073 -0.013073 -0.043778 7.206346 7 Br 0.351596 -0.003557 0.000005 -0.013955 -0.014958 -0.014958 8 Br -0.003557 0.351596 -0.013955 0.000005 -0.014958 -0.014958 7 8 1 Al 0.351596 -0.003557 2 Al -0.003557 0.351596 3 Cl 0.000005 -0.013955 4 Cl -0.013955 0.000005 5 Cl -0.014958 -0.014958 6 Cl -0.014958 -0.014958 7 Br 6.933001 -0.000001 8 Br -0.000001 6.933001 Mulliken charges: 1 1 Al 0.900546 2 Al 0.900546 3 Cl -0.313757 4 Cl -0.313757 5 Cl -0.349616 6 Cl -0.349616 7 Br -0.237173 8 Br -0.237173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900546 2 Al 0.900546 3 Cl -0.313757 4 Cl -0.313757 5 Cl -0.349616 6 Cl -0.349616 7 Br -0.237173 8 Br -0.237173 APT charges: 1 1 Al 1.761164 2 Al 1.761164 3 Cl -0.529484 4 Cl -0.529484 5 Cl -0.770866 6 Cl -0.770866 7 Br -0.460814 8 Br -0.460814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.761164 2 Al 1.761164 3 Cl -0.529484 4 Cl -0.529484 5 Cl -0.770866 6 Cl -0.770866 7 Br -0.460814 8 Br -0.460814 Electronic spatial extent (au): = 1655.9474 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= -115.8325 YY= -113.5656 ZZ= -104.9412 XY= 3.3583 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3860 YY= -2.1192 ZZ= 6.5052 XY= 3.3583 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= -1487.0094 YYYY= -3432.2792 ZZZZ= -554.6975 XXXY= -128.6470 XXXZ= 0.0000 YYYX= -125.4012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.4497 XXZZ= -338.6107 YYZZ= -615.9316 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.6972 N-N= 1.398033817509D+02 E-N=-4.583615121857D+02 KE= 3.285415325874D+01 Symmetry AG KE= 9.962784594580D+00 Symmetry BG KE= 6.322272862724D+00 Symmetry AU KE= 5.880222033210D+00 Symmetry BU KE= 1.068887376822D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.906457 0.483800 2 (AU)--O -0.881603 0.564737 3 (BU)--O -0.843585 0.526284 4 (AG)--O -0.841830 0.538930 5 (BU)--O -0.798531 0.451492 6 (AG)--O -0.797708 0.457247 7 (BU)--O -0.521527 0.559426 8 (AG)--O -0.498971 0.616757 9 (BG)--O -0.463251 0.745021 10 (AG)--O -0.437267 0.689698 11 (BU)--O -0.434591 0.714139 12 (BU)--O -0.418365 0.753544 13 (AG)--O -0.403492 0.695089 14 (AU)--O -0.403054 0.908269 15 (BG)--O -0.399262 0.874246 16 (BU)--O -0.383042 0.810177 17 (AU)--O -0.363786 0.805528 18 (AG)--O -0.358700 0.822045 19 (BG)--O -0.356936 0.867632 20 (BU)--O -0.356542 0.840205 21 (AU)--O -0.337676 0.661577 22 (BG)--O -0.334377 0.674238 23 (AG)--O -0.334314 0.677826 24 (BU)--O -0.333095 0.689168 25 (AG)--V -0.120387 0.803018 26 (BU)--V -0.097466 0.900156 27 (AU)--V -0.069970 0.586756 28 (BG)--V -0.012587 0.738511 29 (BU)--V -0.012454 0.636585 30 (AG)--V -0.006568 0.713231 31 (BU)--V 0.015744 0.664123 32 (AG)--V 0.028319 0.654286 33 (BU)--V 0.139162 0.566692 34 (BG)--V 0.149440 0.507797 35 (AU)--V 0.162843 0.579015 36 (BU)--V 0.167628 0.721430 37 (AG)--V 0.182998 0.663937 38 (AG)--V 0.199261 0.712543 39 (BG)--V 0.488845 1.266697 40 (AG)--V 0.490117 1.179099 41 (BU)--V 0.492111 1.168151 42 (AU)--V 0.503858 1.210120 43 (BU)--V 0.532882 1.206457 44 (AG)--V 0.534079 1.218750 45 (AG)--V 0.609352 1.570596 46 (BG)--V 0.639735 1.579135 47 (AU)--V 0.681926 1.643465 48 (BU)--V 0.685872 1.646752 49 (AG)--V 0.708234 1.655270 50 (BG)--V 0.713198 1.714095 51 (BU)--V 0.734789 1.651121 52 (AG)--V 0.737505 1.666548 53 (BU)--V 0.751439 1.755968 54 (BU)--V 0.766107 1.741509 55 (BG)--V 0.800156 1.764415 56 (AU)--V 0.801068 1.769933 57 (AG)--V 3.532463 1.272583 58 (BU)--V 6.208653 1.902192 59 (AU)--V 6.746248 2.711978 60 (AG)--V 7.100827 2.765234 61 (BU)--V 7.990979 2.637333 62 (AG)--V 10.035191 3.309632 63 (BU)--V 18.747399 4.335752 64 (AG)--V 18.960209 4.357623 Total kinetic energy from orbitals= 3.285415325874D+01 Exact polarizability: 123.291 11.787 121.123 0.000 0.000 63.605 Approx polarizability: 184.200 15.977 140.377 0.000 0.000 86.754 ******************************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: trans_br_opt Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.70879 -0.20933 2 Al 1 S Ryd( 4S) 0.00067 4.23549 3 Al 1 px Val( 3p) 0.35006 -0.00081 4 Al 1 px Ryd( 4p) 0.01418 0.28156 5 Al 1 py Val( 3p) 0.32527 -0.04919 6 Al 1 py Ryd( 4p) 0.00767 0.26270 7 Al 1 pz Val( 3p) 0.30026 -0.09248 8 Al 1 pz Ryd( 4p) 0.00370 0.19312 9 Al 2 S Val( 3S) 0.70879 -0.20933 10 Al 2 S Ryd( 4S) 0.00067 4.23549 11 Al 2 px Val( 3p) 0.35006 -0.00081 12 Al 2 px Ryd( 4p) 0.01418 0.28156 13 Al 2 py Val( 3p) 0.32527 -0.04919 14 Al 2 py Ryd( 4p) 0.00767 0.26270 15 Al 2 pz Val( 3p) 0.30026 -0.09248 16 Al 2 pz Ryd( 4p) 0.00370 0.19312 17 Cl 3 S Val( 3S) 1.90209 -0.76958 18 Cl 3 S Ryd( 4S) 0.00006 7.33136 19 Cl 3 px Val( 3p) 1.75904 -0.36539 20 Cl 3 px Ryd( 4p) 0.00026 0.88971 21 Cl 3 py Val( 3p) 1.88383 -0.34909 22 Cl 3 py Ryd( 4p) 0.00011 0.93580 23 Cl 3 pz Val( 3p) 1.92037 -0.34798 24 Cl 3 pz Ryd( 4p) 0.00009 0.71516 25 Cl 4 S Val( 3S) 1.90209 -0.76958 26 Cl 4 S Ryd( 4S) 0.00006 7.33136 27 Cl 4 px Val( 3p) 1.75904 -0.36539 28 Cl 4 px Ryd( 4p) 0.00026 0.88971 29 Cl 4 py Val( 3p) 1.88383 -0.34909 30 Cl 4 py Ryd( 4p) 0.00011 0.93580 31 Cl 4 pz Val( 3p) 1.92037 -0.34798 32 Cl 4 pz Ryd( 4p) 0.00009 0.71516 33 Cl 5 S Val( 3S) 1.88224 -0.81472 34 Cl 5 S Ryd( 4S) 0.00021 7.72179 35 Cl 5 px Val( 3p) 1.95590 -0.39331 36 Cl 5 px Ryd( 4p) 0.00017 0.71756 37 Cl 5 py Val( 3p) 1.75481 -0.40725 38 Cl 5 py Ryd( 4p) 0.00030 1.12234 39 Cl 5 pz Val( 3p) 1.85462 -0.41299 40 Cl 5 pz Ryd( 4p) 0.00020 0.88382 41 Cl 6 S Val( 3S) 1.88224 -0.81472 42 Cl 6 S Ryd( 4S) 0.00021 7.72179 43 Cl 6 px Val( 3p) 1.95590 -0.39331 44 Cl 6 px Ryd( 4p) 0.00017 0.71756 45 Cl 6 py Val( 3p) 1.75481 -0.40725 46 Cl 6 py Ryd( 4p) 0.00030 1.12234 47 Cl 6 pz Val( 3p) 1.85462 -0.41299 48 Cl 6 pz Ryd( 4p) 0.00020 0.88382 49 Br 7 S Val( 4S) 1.90267 -0.73175 50 Br 7 S Ryd( 5S) 0.00003 18.55933 51 Br 7 px Val( 4p) 1.69867 -0.33675 52 Br 7 px Ryd( 5p) 0.00040 0.60882 53 Br 7 py Val( 4p) 1.85305 -0.32579 54 Br 7 py Ryd( 5p) 0.00021 0.69864 55 Br 7 pz Val( 4p) 1.91985 -0.32649 56 Br 7 pz Ryd( 5p) 0.00022 0.53134 57 Br 8 S Val( 4S) 1.90267 -0.73175 58 Br 8 S Ryd( 5S) 0.00003 18.55933 59 Br 8 px Val( 4p) 1.69867 -0.33675 60 Br 8 px Ryd( 5p) 0.00040 0.60882 61 Br 8 py Val( 4p) 1.85305 -0.32579 62 Br 8 py Ryd( 5p) 0.00021 0.69864 63 Br 8 pz Val( 4p) 1.91985 -0.32649 64 Br 8 pz Ryd( 5p) 0.00022 0.53134 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.28940 10.00000 1.68438 0.02622 11.71060 Al 2 1.28940 10.00000 1.68438 0.02622 11.71060 Cl 3 -0.46584 10.00000 7.46533 0.00051 17.46584 Cl 4 -0.46584 10.00000 7.46533 0.00051 17.46584 Cl 5 -0.44845 10.00000 7.44757 0.00088 17.44845 Cl 6 -0.44845 10.00000 7.44757 0.00088 17.44845 Br 7 -0.37510 28.00000 7.37424 0.00086 35.37510 Br 8 -0.37510 28.00000 7.37424 0.00086 35.37510 ======================================================================= * Total * 0.00000 116.00000 47.94304 0.05696 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94304 ( 99.8813% of 48) Natural Minimal Basis 163.94304 ( 99.9653% of 164) Natural Rydberg Basis 0.05696 ( 0.0347% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 0.98)4p( 0.03) Al 2 [core]3S( 0.71)3p( 0.98)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Cl 5 [core]3S( 1.88)3p( 5.57) Cl 6 [core]3S( 1.88)3p( 5.57) Br 7 [core]4S( 1.90)4p( 5.47) Br 8 [core]4S( 1.90)4p( 5.47) 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) 1.90 162.89244 1.10756 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.89244 ( 97.693% of 48) ================== ============================ Total Lewis 162.89244 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 1.04706 ( 0.638% of 164) Rydberg non-Lewis 0.06050 ( 0.037% of 164) ================== ============================ Total non-Lewis 1.10756 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96640) BD ( 1)Al 1 -Cl 4 ( 17.76%) 0.4214*Al 1 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.24%) 0.9069*Cl 4 s( 22.36%)p 3.47( 77.64%) 0.4728 0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 2. (1.96285) BD ( 1)Al 1 -Cl 5 ( 11.58%) 0.3403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 5 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 3. (1.96285) BD ( 1)Al 1 -Cl 6 ( 11.58%) 0.3403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 6 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 4. (1.95773) BD ( 1)Al 1 -Br 7 ( 21.96%) 0.4687*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 78.04%) 0.8834*Br 7 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 5. (1.96640) BD ( 1)Al 2 -Cl 3 ( 17.76%) 0.4214*Al 2 s( 30.97%)p 2.23( 69.03%) -0.5564 -0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.24%) 0.9069*Cl 3 s( 22.36%)p 3.47( 77.64%) -0.4728 -0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 6. (1.96285) BD ( 1)Al 2 -Cl 5 ( 11.58%) 0.3403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 5 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 7. (1.96285) BD ( 1)Al 2 -Cl 6 ( 11.58%) 0.3403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 6 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 8. (1.95773) BD ( 1)Al 2 -Br 8 ( 21.96%) 0.4687*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 78.04%) 0.8834*Br 8 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 9. (1.97936) LP ( 1)Cl 3 s( 77.53%)p 0.29( 22.47%) 0.8805 -0.0006 0.4366 -0.0003 -0.1847 -0.0004 0.0000 0.0000 10. (1.93169) LP ( 2)Cl 3 s( 0.11%)p99.99( 99.89%) 0.0337 -0.0014 -0.4461 0.0014 -0.8943 0.0022 0.0000 0.0000 11. (1.92040) 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 -0.0034 12. (1.97936) LP ( 1)Cl 4 s( 77.53%)p 0.29( 22.47%) 0.8805 -0.0006 -0.4366 0.0003 0.1847 0.0004 0.0000 0.0000 13. (1.93169) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.89%) 0.0337 -0.0014 0.4461 -0.0014 0.8943 -0.0022 0.0000 0.0000 14. (1.92040) 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 -0.0034 15. (1.98085) LP ( 1)Cl 5 s( 56.02%)p 0.79( 43.98%) 0.7484 -0.0036 0.0000 0.0000 0.0000 0.0000 0.6632 -0.0016 16. (1.95595) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0011 0.0001 0.0000 0.0000 17. (1.98085) LP ( 1)Cl 6 s( 56.02%)p 0.79( 43.98%) 0.7484 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.6632 0.0016 18. (1.95595) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0011 0.0001 0.0000 0.0000 19. (1.97817) LP ( 1)Br 7 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 0.3835 -0.0016 0.1706 0.0003 0.0000 0.0000 20. (1.93005) LP ( 2)Br 7 s( 0.15%)p99.99( 99.85%) 0.0388 0.0005 -0.4814 0.0026 0.8757 -0.0041 0.0000 0.0000 21. (1.91991) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 22. (1.97817) LP ( 1)Br 8 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 -0.3835 0.0016 -0.1706 -0.0003 0.0000 0.0000 23. (1.93005) LP ( 2)Br 8 s( 0.15%)p99.99( 99.85%) 0.0388 0.0005 0.4814 -0.0026 -0.8757 0.0041 0.0000 0.0000 24. (1.91991) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 25. (0.01578) RY*( 1)Al 1 s( 0.19%)p99.99( 99.81%) -0.0090 0.0424 -0.1047 0.9834 -0.0130 0.1412 0.0000 0.0000 26. (0.00794) RY*( 2)Al 1 s( 5.38%)p17.59( 94.62%) -0.0336 0.2295 0.0083 -0.1478 -0.0464 0.9603 0.0000 0.0000 27. (0.00463) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 28. (0.00044) RY*( 4)Al 1 s( 94.48%)p 0.06( 5.52%) 0.0118 0.9719 0.0031 -0.0081 -0.0188 -0.2340 0.0000 0.0000 29. (0.01578) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) -0.0090 0.0424 0.1047 -0.9834 0.0130 -0.1412 0.0000 0.0000 30. (0.00794) RY*( 2)Al 2 s( 5.38%)p17.59( 94.62%) -0.0336 0.2295 -0.0083 0.1478 0.0464 -0.9603 0.0000 0.0000 31. (0.00463) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 32. (0.00044) RY*( 4)Al 2 s( 94.48%)p 0.06( 5.52%) 0.0118 0.9719 -0.0031 0.0081 0.0188 0.2340 0.0000 0.0000 33. (0.00021) RY*( 1)Cl 3 s( 8.76%)p10.41( 91.24%) 0.0039 0.2960 -0.0059 0.8676 0.0030 -0.3995 0.0000 0.0000 34. (0.00007) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Cl 3 s( 1.54%)p63.75( 98.46%) 36. (0.00004) RY*( 4)Cl 3 s( 89.69%)p 0.11( 10.31%) 37. (0.00021) RY*( 1)Cl 4 s( 8.76%)p10.41( 91.24%) 0.0039 0.2960 0.0059 -0.8676 -0.0030 0.3995 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Cl 4 s( 1.54%)p63.75( 98.46%) 40. (0.00004) RY*( 4)Cl 4 s( 89.69%)p 0.11( 10.31%) 41. (0.00031) RY*( 1)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1954 0.0005 0.9807 0.0000 0.0000 42. (0.00026) RY*( 2)Cl 5 s( 40.45%)p 1.47( 59.55%) 0.0001 0.6360 0.0000 0.0000 0.0000 0.0000 0.0052 0.7717 43. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1954 0.0000 0.0000 44. (0.00007) RY*( 4)Cl 5 s( 59.55%)p 0.68( 40.45%) 45. (0.00031) RY*( 1)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1954 0.0005 0.9807 0.0000 0.0000 46. (0.00026) RY*( 2)Cl 6 s( 40.45%)p 1.47( 59.55%) 0.0001 0.6360 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7717 47. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1954 0.0000 0.0000 48. (0.00007) RY*( 4)Cl 6 s( 59.55%)p 0.68( 40.45%) 49. (0.00015) RY*( 1)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 50. (0.00013) RY*( 2)Br 7 s( 4.93%)p19.26( 95.07%) -0.0071 0.2220 0.0095 -0.9631 0.0076 -0.1512 0.0000 0.0000 51. (0.00007) RY*( 3)Br 7 s( 16.05%)p 5.23( 83.95%) 52. (0.00002) RY*( 4)Br 7 s( 79.02%)p 0.27( 20.98%) 53. (0.00015) RY*( 1)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 54. (0.00013) RY*( 2)Br 8 s( 4.93%)p19.26( 95.07%) -0.0071 0.2220 -0.0095 0.9631 -0.0076 0.1512 0.0000 0.0000 55. (0.00007) RY*( 3)Br 8 s( 16.05%)p 5.23( 83.95%) 56. (0.00002) RY*( 4)Br 8 s( 79.02%)p 0.27( 20.98%) 57. (0.09446) BD*( 1)Al 1 -Cl 4 ( 82.24%) 0.9069*Al 1 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.76%) -0.4214*Cl 4 s( 22.36%)p 3.47( 77.64%) 0.4728 0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 58. (0.17155) BD*( 1)Al 1 -Cl 5 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 5 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 59. (0.17155) BD*( 1)Al 1 -Cl 6 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.31( 81.19%) 0.4334 -0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 6 s( 21.99%)p 3.55( 78.01%) 0.4690 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 60. (0.08597) BD*( 1)Al 1 -Br 7 ( 78.04%) 0.8834*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 21.96%) -0.4687*Br 7 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7881 0.0129 0.4517 0.0093 0.0000 0.0000 61. (0.09446) BD*( 1)Al 2 -Cl 3 ( 82.24%) 0.9069*Al 2 s( 30.97%)p 2.23( 69.03%) -0.5564 -0.0111 -0.7100 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.76%) -0.4214*Cl 3 s( 22.36%)p 3.47( 77.64%) -0.4728 -0.0009 0.7812 0.0073 -0.4075 -0.0043 0.0000 0.0000 62. (0.17155) BD*( 1)Al 2 -Cl 5 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 5 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5292 -0.0016 63. (0.17155) BD*( 1)Al 2 -Cl 6 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.31( 81.19%) -0.4334 0.0179 0.0053 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 6 s( 21.99%)p 3.55( 78.01%) -0.4690 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5292 0.0016 64. (0.08597) BD*( 1)Al 2 -Br 8 ( 78.04%) 0.8834*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6963 -0.0782 -0.4400 -0.0443 0.0000 0.0000 ( 21.96%) -0.4687*Br 8 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7881 0.0129 0.4517 0.0093 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 4 90.0 153.1 90.0 149.6 3.4 -- -- -- 2. BD ( 1)Al 1 -Cl 5 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 3. BD ( 1)Al 1 -Cl 6 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 4. BD ( 1)Al 1 -Br 7 90.0 29.1 90.0 32.0 2.9 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 333.1 90.0 329.6 3.4 -- -- -- 6. BD ( 1)Al 2 -Cl 5 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 7. BD ( 1)Al 2 -Cl 6 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 8. BD ( 1)Al 2 -Br 8 90.0 209.1 90.0 212.0 2.9 -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 243.5 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 63.5 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 90.0 0.1 -- -- -- -- 17. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 18. LP ( 2)Cl 6 -- -- 90.0 0.1 -- -- -- -- 20. LP ( 2)Br 7 -- -- 90.0 118.8 -- -- -- -- 21. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 2)Br 8 -- -- 90.0 298.8 -- -- -- -- 24. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 58. BD*( 1)Al 1 -Cl 5 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 59. BD*( 1)Al 1 -Cl 6 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 62. BD*( 1)Al 2 -Cl 5 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 63. BD*( 1)Al 2 -Cl 6 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 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 4 / 58. BD*( 1)Al 1 -Cl 5 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 59. BD*( 1)Al 1 -Cl 6 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 4 / 60. BD*( 1)Al 1 -Br 7 2.01 0.64 0.033 2. BD ( 1)Al 1 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 1.98 0.65 0.032 2. BD ( 1)Al 1 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 4.03 0.55 0.044 2. BD ( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 1.65 0.63 0.029 2. BD ( 1)Al 1 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 0.55 0.65 0.017 2. BD ( 1)Al 1 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 1.69 0.55 0.028 2. BD ( 1)Al 1 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.61 0.63 0.018 3. BD ( 1)Al 1 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 1.98 0.65 0.032 3. BD ( 1)Al 1 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 4.03 0.55 0.044 3. BD ( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 1.65 0.63 0.029 3. BD ( 1)Al 1 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 0.55 0.65 0.017 3. BD ( 1)Al 1 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 1.69 0.55 0.028 3. BD ( 1)Al 1 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.61 0.63 0.018 4. BD ( 1)Al 1 -Br 7 / 57. BD*( 1)Al 1 -Cl 4 2.93 0.61 0.038 4. BD ( 1)Al 1 -Br 7 / 58. BD*( 1)Al 1 -Cl 5 3.45 0.51 0.039 4. BD ( 1)Al 1 -Br 7 / 59. BD*( 1)Al 1 -Cl 6 3.45 0.51 0.039 5. BD ( 1)Al 2 -Cl 3 / 62. BD*( 1)Al 2 -Cl 5 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 63. BD*( 1)Al 2 -Cl 6 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 3 / 64. BD*( 1)Al 2 -Br 8 2.01 0.64 0.033 6. BD ( 1)Al 2 -Cl 5 / 57. BD*( 1)Al 1 -Cl 4 0.55 0.65 0.017 6. BD ( 1)Al 2 -Cl 5 / 59. BD*( 1)Al 1 -Cl 6 1.69 0.55 0.028 6. BD ( 1)Al 2 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.61 0.63 0.018 6. BD ( 1)Al 2 -Cl 5 / 61. BD*( 1)Al 2 -Cl 3 1.98 0.65 0.032 6. BD ( 1)Al 2 -Cl 5 / 63. BD*( 1)Al 2 -Cl 6 4.03 0.55 0.044 6. BD ( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 1.65 0.63 0.029 7. BD ( 1)Al 2 -Cl 6 / 57. BD*( 1)Al 1 -Cl 4 0.55 0.65 0.017 7. BD ( 1)Al 2 -Cl 6 / 58. BD*( 1)Al 1 -Cl 5 1.69 0.55 0.028 7. BD ( 1)Al 2 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.61 0.63 0.018 7. BD ( 1)Al 2 -Cl 6 / 61. BD*( 1)Al 2 -Cl 3 1.98 0.65 0.032 7. BD ( 1)Al 2 -Cl 6 / 62. BD*( 1)Al 2 -Cl 5 4.03 0.55 0.044 7. BD ( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 1.65 0.63 0.029 8. BD ( 1)Al 2 -Br 8 / 61. BD*( 1)Al 2 -Cl 3 2.93 0.61 0.038 8. BD ( 1)Al 2 -Br 8 / 62. BD*( 1)Al 2 -Cl 5 3.45 0.51 0.039 8. BD ( 1)Al 2 -Br 8 / 63. BD*( 1)Al 2 -Cl 6 3.45 0.51 0.039 9. LP ( 1)Cl 3 / 29. RY*( 1)Al 2 2.91 0.95 0.047 9. LP ( 1)Cl 3 / 30. RY*( 2)Al 2 1.81 1.00 0.038 9. LP ( 1)Cl 3 / 32. RY*( 4)Al 2 0.65 4.82 0.050 9. LP ( 1)Cl 3 / 64. BD*( 1)Al 2 -Br 8 1.45 0.70 0.029 10. LP ( 2)Cl 3 / 30. RY*( 2)Al 2 0.75 0.69 0.021 10. LP ( 2)Cl 3 / 54. RY*( 2)Br 8 0.56 2.29 0.032 10. LP ( 2)Cl 3 / 56. RY*( 4)Br 8 0.69 14.35 0.091 10. LP ( 2)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 5.44 0.31 0.038 10. LP ( 2)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 5.44 0.31 0.038 10. LP ( 2)Cl 3 / 64. BD*( 1)Al 2 -Br 8 7.06 0.39 0.047 11. LP ( 3)Cl 3 / 62. BD*( 1)Al 2 -Cl 5 7.54 0.31 0.044 11. LP ( 3)Cl 3 / 63. BD*( 1)Al 2 -Cl 6 7.54 0.31 0.044 12. LP ( 1)Cl 4 / 25. RY*( 1)Al 1 2.91 0.95 0.047 12. LP ( 1)Cl 4 / 26. RY*( 2)Al 1 1.81 1.00 0.038 12. LP ( 1)Cl 4 / 28. RY*( 4)Al 1 0.65 4.82 0.050 12. LP ( 1)Cl 4 / 60. BD*( 1)Al 1 -Br 7 1.45 0.70 0.029 13. LP ( 2)Cl 4 / 26. RY*( 2)Al 1 0.75 0.69 0.021 13. LP ( 2)Cl 4 / 50. RY*( 2)Br 7 0.56 2.29 0.032 13. LP ( 2)Cl 4 / 52. RY*( 4)Br 7 0.69 14.35 0.091 13. LP ( 2)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 5.44 0.31 0.038 13. LP ( 2)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 5.44 0.31 0.038 13. LP ( 2)Cl 4 / 60. BD*( 1)Al 1 -Br 7 7.06 0.39 0.047 14. LP ( 3)Cl 4 / 58. BD*( 1)Al 1 -Cl 5 7.54 0.31 0.044 14. LP ( 3)Cl 4 / 59. BD*( 1)Al 1 -Cl 6 7.54 0.31 0.044 15. LP ( 1)Cl 5 / 27. RY*( 3)Al 1 0.96 0.80 0.025 15. LP ( 1)Cl 5 / 31. RY*( 3)Al 2 0.96 0.80 0.025 16. LP ( 2)Cl 5 / 57. BD*( 1)Al 1 -Cl 4 3.67 0.45 0.037 16. LP ( 2)Cl 5 / 60. BD*( 1)Al 1 -Br 7 3.27 0.44 0.034 16. LP ( 2)Cl 5 / 61. BD*( 1)Al 2 -Cl 3 3.67 0.45 0.037 16. LP ( 2)Cl 5 / 64. BD*( 1)Al 2 -Br 8 3.27 0.44 0.034 17. LP ( 1)Cl 6 / 27. RY*( 3)Al 1 0.96 0.80 0.025 17. LP ( 1)Cl 6 / 31. RY*( 3)Al 2 0.96 0.80 0.025 18. LP ( 2)Cl 6 / 57. BD*( 1)Al 1 -Cl 4 3.67 0.45 0.037 18. LP ( 2)Cl 6 / 60. BD*( 1)Al 1 -Br 7 3.27 0.44 0.034 18. LP ( 2)Cl 6 / 61. BD*( 1)Al 2 -Cl 3 3.67 0.45 0.037 18. LP ( 2)Cl 6 / 64. BD*( 1)Al 2 -Br 8 3.27 0.44 0.034 19. LP ( 1)Br 7 / 25. RY*( 1)Al 1 4.76 0.95 0.060 19. LP ( 1)Br 7 / 26. RY*( 2)Al 1 1.08 0.99 0.029 19. LP ( 1)Br 7 / 28. RY*( 4)Al 1 0.83 4.82 0.057 19. LP ( 1)Br 7 / 40. RY*( 4)Cl 4 0.53 6.78 0.054 19. LP ( 1)Br 7 / 50. RY*( 2)Br 7 0.71 2.60 0.038 19. LP ( 1)Br 7 / 51. RY*( 3)Br 7 0.55 4.58 0.045 19. LP ( 1)Br 7 / 52. RY*( 4)Br 7 0.96 14.66 0.107 19. LP ( 1)Br 7 / 57. BD*( 1)Al 1 -Cl 4 1.45 0.71 0.029 20. LP ( 2)Br 7 / 26. RY*( 2)Al 1 0.60 0.67 0.018 20. LP ( 2)Br 7 / 32. RY*( 4)Al 2 0.57 4.49 0.046 20. LP ( 2)Br 7 / 40. RY*( 4)Cl 4 0.58 6.45 0.055 20. LP ( 2)Br 7 / 57. BD*( 1)Al 1 -Cl 4 7.28 0.39 0.048 20. LP ( 2)Br 7 / 58. BD*( 1)Al 1 -Cl 5 5.17 0.29 0.035 20. LP ( 2)Br 7 / 59. BD*( 1)Al 1 -Cl 6 5.17 0.29 0.035 21. LP ( 3)Br 7 / 58. BD*( 1)Al 1 -Cl 5 7.17 0.29 0.042 21. LP ( 3)Br 7 / 59. BD*( 1)Al 1 -Cl 6 7.17 0.29 0.042 22. LP ( 1)Br 8 / 29. RY*( 1)Al 2 4.76 0.95 0.060 22. LP ( 1)Br 8 / 30. RY*( 2)Al 2 1.08 0.99 0.029 22. LP ( 1)Br 8 / 32. RY*( 4)Al 2 0.83 4.82 0.057 22. LP ( 1)Br 8 / 36. RY*( 4)Cl 3 0.53 6.78 0.054 22. LP ( 1)Br 8 / 54. RY*( 2)Br 8 0.71 2.60 0.038 22. LP ( 1)Br 8 / 55. RY*( 3)Br 8 0.55 4.58 0.045 22. LP ( 1)Br 8 / 56. RY*( 4)Br 8 0.96 14.66 0.107 22. LP ( 1)Br 8 / 61. BD*( 1)Al 2 -Cl 3 1.45 0.71 0.029 23. LP ( 2)Br 8 / 28. RY*( 4)Al 1 0.57 4.49 0.046 23. LP ( 2)Br 8 / 30. RY*( 2)Al 2 0.60 0.67 0.018 23. LP ( 2)Br 8 / 36. RY*( 4)Cl 3 0.58 6.45 0.055 23. LP ( 2)Br 8 / 61. BD*( 1)Al 2 -Cl 3 7.28 0.39 0.048 23. LP ( 2)Br 8 / 62. BD*( 1)Al 2 -Cl 5 5.17 0.29 0.035 23. LP ( 2)Br 8 / 63. BD*( 1)Al 2 -Cl 6 5.17 0.29 0.035 24. LP ( 3)Br 8 / 62. BD*( 1)Al 2 -Cl 5 7.17 0.29 0.042 24. LP ( 3)Br 8 / 63. BD*( 1)Al 2 -Cl 6 7.17 0.29 0.042 58. BD*( 1)Al 1 -Cl 5 / 26. RY*( 2)Al 1 0.63 0.38 0.046 58. BD*( 1)Al 1 -Cl 5 / 28. RY*( 4)Al 1 1.04 4.20 0.201 58. BD*( 1)Al 1 -Cl 5 / 32. RY*( 4)Al 2 0.84 4.20 0.180 58. BD*( 1)Al 1 -Cl 5 / 41. RY*( 1)Cl 5 0.96 1.13 0.101 58. BD*( 1)Al 1 -Cl 5 / 42. RY*( 2)Cl 5 2.11 4.65 0.302 58. BD*( 1)Al 1 -Cl 5 / 44. RY*( 4)Cl 5 1.94 4.03 0.269 58. BD*( 1)Al 1 -Cl 5 / 60. BD*( 1)Al 1 -Br 7 0.63 0.08 0.018 59. BD*( 1)Al 1 -Cl 6 / 26. RY*( 2)Al 1 0.63 0.38 0.046 59. BD*( 1)Al 1 -Cl 6 / 28. RY*( 4)Al 1 1.04 4.20 0.201 59. BD*( 1)Al 1 -Cl 6 / 32. RY*( 4)Al 2 0.84 4.20 0.180 59. BD*( 1)Al 1 -Cl 6 / 45. RY*( 1)Cl 6 0.96 1.13 0.101 59. BD*( 1)Al 1 -Cl 6 / 46. RY*( 2)Cl 6 2.11 4.65 0.302 59. BD*( 1)Al 1 -Cl 6 / 48. RY*( 4)Cl 6 1.94 4.03 0.269 59. BD*( 1)Al 1 -Cl 6 / 60. BD*( 1)Al 1 -Br 7 0.63 0.08 0.018 62. BD*( 1)Al 2 -Cl 5 / 28. RY*( 4)Al 1 0.84 4.20 0.180 62. BD*( 1)Al 2 -Cl 5 / 30. RY*( 2)Al 2 0.63 0.38 0.046 62. BD*( 1)Al 2 -Cl 5 / 32. RY*( 4)Al 2 1.04 4.20 0.201 62. BD*( 1)Al 2 -Cl 5 / 41. RY*( 1)Cl 5 0.96 1.13 0.101 62. BD*( 1)Al 2 -Cl 5 / 42. RY*( 2)Cl 5 2.11 4.65 0.302 62. BD*( 1)Al 2 -Cl 5 / 44. RY*( 4)Cl 5 1.94 4.03 0.269 62. BD*( 1)Al 2 -Cl 5 / 64. BD*( 1)Al 2 -Br 8 0.63 0.08 0.018 63. BD*( 1)Al 2 -Cl 6 / 28. RY*( 4)Al 1 0.84 4.20 0.180 63. BD*( 1)Al 2 -Cl 6 / 30. RY*( 2)Al 2 0.63 0.38 0.046 63. BD*( 1)Al 2 -Cl 6 / 32. RY*( 4)Al 2 1.04 4.20 0.201 63. BD*( 1)Al 2 -Cl 6 / 45. RY*( 1)Cl 6 0.96 1.13 0.101 63. BD*( 1)Al 2 -Cl 6 / 46. RY*( 2)Cl 6 2.11 4.65 0.302 63. BD*( 1)Al 2 -Cl 6 / 48. RY*( 4)Cl 6 1.94 4.03 0.269 63. BD*( 1)Al 2 -Cl 6 / 64. BD*( 1)Al 2 -Br 8 0.63 0.08 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 4 1.96640 -0.60058 58(g),59(g),60(g) 2. BD ( 1)Al 1 -Cl 5 1.96285 -0.58764 59(g),57(g),63(v),60(g) 64(v),61(v) 3. BD ( 1)Al 1 -Cl 6 1.96285 -0.58764 58(g),57(g),62(v),60(g) 64(v),61(v) 4. BD ( 1)Al 1 -Br 7 1.95773 -0.54698 58(g),59(g),57(g) 5. BD ( 1)Al 2 -Cl 3 1.96640 -0.60058 62(g),63(g),64(g) 6. BD ( 1)Al 2 -Cl 5 1.96285 -0.58764 63(g),61(g),59(v),64(g) 60(v),57(v) 7. BD ( 1)Al 2 -Cl 6 1.96285 -0.58764 62(g),61(g),58(v),64(g) 60(v),57(v) 8. BD ( 1)Al 2 -Br 8 1.95773 -0.54698 62(g),63(g),61(g) 9. LP ( 1)Cl 3 1.97936 -0.65878 29(v),30(v),64(v),32(v) 10. LP ( 2)Cl 3 1.93169 -0.34648 64(v),62(v),63(v),30(v) 56(r),54(r) 11. LP ( 3)Cl 3 1.92040 -0.34802 62(v),63(v) 12. LP ( 1)Cl 4 1.97936 -0.65878 25(v),26(v),60(v),28(v) 13. LP ( 2)Cl 4 1.93169 -0.34648 60(v),58(v),59(v),26(v) 52(r),50(r) 14. LP ( 3)Cl 4 1.92040 -0.34802 58(v),59(v) 15. LP ( 1)Cl 5 1.98085 -0.60813 27(v),31(v) 16. LP ( 2)Cl 5 1.95595 -0.39329 57(v),61(v),60(v),64(v) 17. LP ( 1)Cl 6 1.98085 -0.60813 27(v),31(v) 18. LP ( 2)Cl 6 1.95595 -0.39329 57(v),61(v),60(v),64(v) 19. LP ( 1)Br 7 1.97817 -0.65401 25(v),57(v),26(v),52(g) 28(v),50(g),51(g),40(r) 20. LP ( 2)Br 7 1.93005 -0.32480 57(v),58(v),59(v),26(v) 40(r),32(r) 21. LP ( 3)Br 7 1.91991 -0.32657 58(v),59(v) 22. LP ( 1)Br 8 1.97817 -0.65401 29(v),61(v),30(v),56(g) 32(v),54(g),55(g),36(r) 23. LP ( 2)Br 8 1.93005 -0.32480 61(v),62(v),63(v),30(v) 36(r),28(r) 24. LP ( 3)Br 8 1.91991 -0.32657 62(v),63(v) 25. RY*( 1)Al 1 0.01578 0.29531 26. RY*( 2)Al 1 0.00794 0.34027 27. RY*( 3)Al 1 0.00463 0.19354 28. RY*( 4)Al 1 0.00044 4.16230 29. RY*( 1)Al 2 0.01578 0.29531 30. RY*( 2)Al 2 0.00794 0.34027 31. RY*( 3)Al 2 0.00463 0.19354 32. RY*( 4)Al 2 0.00044 4.16230 33. RY*( 1)Cl 3 0.00021 2.11188 34. RY*( 2)Cl 3 0.00007 0.71520 35. RY*( 3)Cl 3 0.00004 0.92295 36. RY*( 4)Cl 3 0.00004 6.12169 37. RY*( 1)Cl 4 0.00021 2.11188 38. RY*( 2)Cl 4 0.00007 0.71520 39. RY*( 3)Cl 4 0.00004 0.92295 40. RY*( 4)Cl 4 0.00004 6.12169 41. RY*( 1)Cl 5 0.00031 1.09780 42. RY*( 2)Cl 5 0.00026 4.61806 43. RY*( 3)Cl 5 0.00011 0.74214 44. RY*( 4)Cl 5 0.00007 3.98910 45. RY*( 1)Cl 6 0.00031 1.09780 46. RY*( 2)Cl 6 0.00026 4.61806 47. RY*( 3)Cl 6 0.00011 0.74214 48. RY*( 4)Cl 6 0.00007 3.98910 49. RY*( 1)Br 7 0.00015 0.53141 50. RY*( 2)Br 7 0.00013 1.94101 51. RY*( 3)Br 7 0.00007 3.92301 52. RY*( 4)Br 7 0.00002 14.00137 53. RY*( 1)Br 8 0.00015 0.53141 54. RY*( 2)Br 8 0.00013 1.94101 55. RY*( 3)Br 8 0.00007 3.92301 56. RY*( 4)Br 8 0.00002 14.00137 57. BD*( 1)Al 1 -Cl 4 0.09446 0.06090 58. BD*( 1)Al 1 -Cl 5 0.17155 -0.03618 59(g),62(g),63(v),42(g) 44(g),28(g),41(g),32(v) 26(g) 59. BD*( 1)Al 1 -Cl 6 0.17155 -0.03618 58(g),63(g),62(v),46(g) 48(g),28(g),45(g),32(v) 26(g) 60. BD*( 1)Al 1 -Br 7 0.08597 0.04298 61. BD*( 1)Al 2 -Cl 3 0.09446 0.06090 62. BD*( 1)Al 2 -Cl 5 0.17155 -0.03618 63(g),58(g),59(v),42(g) 44(g),32(g),41(g),28(v) 30(g) 63. BD*( 1)Al 2 -Cl 6 0.17155 -0.03618 62(g),59(g),58(v),46(g) 48(g),32(g),45(g),28(v) 30(g) 64. BD*( 1)Al 2 -Br 8 0.08597 0.04298 ------------------------------- Total Lewis 162.89244 ( 99.3247%) Valence non-Lewis 1.04706 ( 0.6384%) Rydberg non-Lewis 0.06050 ( 0.0369%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. 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 --- -2.6678 -0.0001 0.0000 0.0001 3.1983 3.3077 Low frequencies --- 18.0970 40.4821 64.5629 Diagonal vibrational polarizability: 63.4855913 143.3443710 60.6320254 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 BU AU AG Frequencies -- 18.0970 40.4821 64.5628 Red. masses -- 43.9057 46.7364 53.3268 Frc consts -- 0.0085 0.0451 0.1310 IR Inten -- 0.2687 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.10 0.00 0.00 0.00 0.15 0.22 0.10 0.00 2 13 -0.08 0.10 0.00 0.00 0.00 0.15 -0.22 -0.10 0.00 3 17 0.11 0.47 0.00 0.00 0.00 0.56 -0.33 -0.32 0.00 4 17 0.11 0.47 0.00 0.00 0.00 0.56 0.33 0.32 0.00 5 17 -0.36 0.10 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 6 17 -0.36 0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.07 7 35 0.14 -0.29 0.00 0.00 0.00 -0.37 0.05 0.47 0.00 8 35 0.14 -0.29 0.00 0.00 0.00 -0.37 -0.05 -0.47 0.00 4 5 6 AG BG AU Frequencies -- 88.5496 94.1131 102.2354 Red. masses -- 38.6506 36.4046 34.8777 Frc consts -- 0.1786 0.1900 0.2148 IR Inten -- 0.0000 0.0000 11.7491 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 0.33 2 13 -0.28 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.33 3 17 -0.01 0.60 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 0.01 -0.60 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 17 0.00 0.00 0.04 -0.64 -0.08 0.00 0.00 0.00 0.46 6 17 0.00 0.00 -0.04 0.64 0.08 0.00 0.00 0.00 0.46 7 35 0.20 0.12 0.00 0.00 0.00 -0.13 0.00 0.00 -0.14 8 35 -0.20 -0.12 0.00 0.00 0.00 0.13 0.00 0.00 -0.14 7 8 9 BU BG BU Frequencies -- 106.0258 138.7690 144.5716 Red. masses -- 37.4587 30.6685 39.1243 Frc consts -- 0.2481 0.3480 0.4818 IR Inten -- 19.7087 0.0000 15.0748 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.31 0.00 0.00 0.00 0.56 -0.18 0.04 0.00 2 13 0.08 -0.31 0.00 0.00 0.00 -0.56 -0.18 0.04 0.00 3 17 0.40 0.30 0.00 0.00 0.00 0.26 -0.08 0.28 0.00 4 17 0.40 0.30 0.00 0.00 0.00 -0.26 -0.08 0.28 0.00 5 17 -0.04 -0.32 0.00 0.06 -0.33 0.00 0.57 0.07 0.00 6 17 -0.04 -0.32 0.00 -0.06 0.33 0.00 0.57 0.07 0.00 7 35 -0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 -0.17 0.00 8 35 -0.18 0.12 0.00 0.00 0.00 0.09 -0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 178.2257 220.4022 251.1240 Red. masses -- 36.8455 31.7479 38.0325 Frc consts -- 0.6896 0.9087 1.4131 IR Inten -- 0.0000 0.0000 43.7536 Atom AN X Y Z X Y Z X Y Z 1 13 -0.15 0.39 0.00 0.00 0.00 0.45 0.16 -0.12 0.00 2 13 0.15 -0.39 0.00 0.00 0.00 -0.45 0.16 -0.12 0.00 3 17 0.42 -0.09 0.00 0.00 0.00 -0.05 0.34 -0.20 0.00 4 17 -0.42 0.09 0.00 0.00 0.00 0.05 0.34 -0.20 0.00 5 17 0.00 0.00 -0.29 0.00 0.54 0.00 -0.05 0.51 0.00 6 17 0.00 0.00 0.29 0.00 -0.54 0.00 -0.05 0.51 0.00 7 35 0.22 0.06 0.00 0.00 0.00 0.02 -0.18 -0.10 0.00 8 35 -0.22 -0.06 0.00 0.00 0.00 -0.02 -0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 271.6850 346.3817 389.1438 Red. masses -- 36.7482 29.3161 30.3770 Frc consts -- 1.5981 2.0724 2.7103 IR Inten -- 0.0000 135.4510 439.0802 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 -0.04 0.00 0.00 0.00 0.60 0.18 0.61 0.00 2 13 0.12 0.04 0.00 0.00 0.00 0.60 0.18 0.61 0.00 3 17 0.22 -0.14 0.00 0.00 0.00 -0.04 0.16 -0.10 0.00 4 17 -0.22 0.14 0.00 0.00 0.00 -0.04 0.16 -0.10 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 7 35 0.13 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 8 35 -0.13 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 432.4446 533.6586 543.0866 Red. masses -- 29.4904 29.4074 29.3137 Frc consts -- 3.2493 4.9344 5.0940 IR Inten -- 0.0000 0.0000 235.2368 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 0.62 0.00 0.59 -0.16 0.00 0.61 -0.10 0.00 2 13 -0.22 -0.62 0.00 -0.59 0.16 0.00 0.61 -0.10 0.00 3 17 -0.09 0.07 0.00 0.31 -0.16 0.00 -0.30 0.14 0.00 4 17 0.09 -0.07 0.00 -0.31 0.16 0.00 -0.30 0.14 0.00 5 17 0.00 0.00 0.18 0.00 0.00 -0.03 -0.03 0.01 0.00 6 17 0.00 0.00 -0.18 0.00 0.00 0.03 -0.03 0.01 0.00 7 35 -0.11 -0.07 0.00 -0.06 -0.03 0.00 -0.07 -0.03 0.00 8 35 0.11 0.07 0.00 0.06 0.03 0.00 -0.07 -0.03 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 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 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 -- 3132.009178817.12571********** X 0.38223 0.92407 0.00000 Y 0.92407 -0.38223 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02765 0.00982 0.00817 Rotational constants (GHZ): 0.57622 0.20469 0.17023 Zero-point vibrational energy 23707.3 (Joules/Mol) 5.66619 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.04 58.24 92.89 127.40 135.41 (Kelvin) 147.09 152.55 199.66 208.01 256.43 317.11 361.31 390.89 498.37 559.89 622.19 767.81 781.38 Zero-point correction= 0.009030 (Hartree/Particle) Thermal correction to Energy= 0.022123 Thermal correction to Enthalpy= 0.023068 Thermal correction to Gibbs Free Energy= -0.035788 Sum of electronic and zero-point Energies= -90.463850 Sum of electronic and thermal Energies= -90.450756 Sum of electronic and thermal Enthalpies= -90.449812 Sum of electronic and thermal Free Energies= -90.508667 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.883 37.497 123.871 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.659 Vibrational 12.105 31.535 47.746 Vibration 1 0.593 1.986 6.833 Vibration 2 0.594 1.981 5.235 Vibration 3 0.597 1.971 4.313 Vibration 4 0.601 1.957 3.692 Vibration 5 0.603 1.953 3.573 Vibration 6 0.604 1.947 3.411 Vibration 7 0.605 1.944 3.340 Vibration 8 0.614 1.915 2.821 Vibration 9 0.616 1.909 2.742 Vibration 10 0.629 1.869 2.347 Vibration 11 0.647 1.810 1.956 Vibration 12 0.663 1.761 1.723 Vibration 13 0.675 1.725 1.585 Vibration 14 0.724 1.583 1.183 Vibration 15 0.757 1.493 1.003 Vibration 16 0.793 1.400 0.851 Vibration 17 0.889 1.176 0.579 Vibration 18 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.289199D+17 16.461197 37.903306 Total V=0 0.411660D+21 20.614539 47.466730 Vib (Bot) 0.364296D+02 1.561454 3.595381 Vib (Bot) 1 0.114471D+02 1.058696 2.437739 Vib (Bot) 2 0.511080D+01 0.708489 1.631356 Vib (Bot) 3 0.319672D+01 0.504705 1.162126 Vib (Bot) 4 0.232250D+01 0.365956 0.842645 Vib (Bot) 5 0.218306D+01 0.339066 0.780728 Vib (Bot) 6 0.200653D+01 0.302445 0.696406 Vib (Bot) 7 0.193332D+01 0.286304 0.659239 Vib (Bot) 8 0.146577D+01 0.166065 0.382378 Vib (Bot) 9 0.140471D+01 0.147587 0.339831 Vib (Bot) 10 0.112763D+01 0.052168 0.120121 Vib (Bot) 11 0.897316D+00 -0.047055 -0.108347 Vib (Bot) 12 0.776778D+00 -0.109703 -0.252601 Vib (Bot) 13 0.710732D+00 -0.148294 -0.341460 Vib (Bot) 14 0.533894D+00 -0.272545 -0.627557 Vib (Bot) 15 0.461632D+00 -0.335704 -0.772988 Vib (Bot) 16 0.402146D+00 -0.395616 -0.910940 Vib (Bot) 17 0.298662D+00 -0.524820 -1.208444 Vib (Bot) 18 0.290878D+00 -0.536289 -1.234850 Vib (V=0) 0.518557D+06 5.714796 13.158804 Vib (V=0) 1 0.119580D+02 1.077660 2.481404 Vib (V=0) 2 0.563520D+01 0.750909 1.729033 Vib (V=0) 3 0.373559D+01 0.572359 1.317905 Vib (V=0) 4 0.287571D+01 0.458746 1.056301 Vib (V=0) 5 0.273959D+01 0.437685 1.007808 Vib (V=0) 6 0.256789D+01 0.409576 0.943083 Vib (V=0) 7 0.249693D+01 0.397406 0.915062 Vib (V=0) 8 0.204870D+01 0.311478 0.717205 Vib (V=0) 9 0.199104D+01 0.299081 0.688659 Vib (V=0) 10 0.173351D+01 0.238927 0.550151 Vib (V=0) 11 0.152722D+01 0.183901 0.423448 Vib (V=0) 12 0.142379D+01 0.153445 0.353321 Vib (V=0) 13 0.136899D+01 0.136400 0.314072 Vib (V=0) 14 0.123147D+01 0.090423 0.208206 Vib (V=0) 15 0.118052D+01 0.072072 0.165953 Vib (V=0) 16 0.114166D+01 0.057535 0.132479 Vib (V=0) 17 0.108241D+01 0.034391 0.079188 Vib (V=0) 18 0.107845D+01 0.032802 0.075529 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.306249D+07 6.486075 14.934739 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000045741 -0.000015657 0.000000000 2 13 0.000045741 0.000015657 0.000000000 3 17 -0.000071863 0.000028000 0.000000000 4 17 0.000071863 -0.000028000 0.000000000 5 17 0.000000000 0.000000000 -0.000071692 6 17 0.000000000 0.000000000 0.000071692 7 35 -0.000004564 -0.000014496 0.000000000 8 35 0.000004564 0.000014496 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071863 RMS 0.000033735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076279 RMS 0.000026838 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 --- 0.00244 0.02112 0.02767 0.02807 0.02950 Eigenvalues --- 0.03866 0.04786 0.05642 0.05708 0.06148 Eigenvalues --- 0.07323 0.07386 0.07419 0.11668 0.12292 Eigenvalues --- 0.12332 0.14452 0.14486 Angle between quadratic step and forces= 22.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052618 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.15D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12055 -0.00008 0.00000 -0.00052 -0.00052 4.12004 R2 4.57623 -0.00005 0.00000 -0.00059 -0.00059 4.57564 R3 4.57623 -0.00005 0.00000 -0.00059 -0.00059 4.57564 R4 4.41175 -0.00001 0.00000 -0.00012 -0.00012 4.41164 R5 4.12055 -0.00008 0.00000 -0.00052 -0.00052 4.12004 R6 4.57623 -0.00005 0.00000 -0.00059 -0.00059 4.57564 R7 4.57623 -0.00005 0.00000 -0.00059 -0.00059 4.57564 R8 4.41175 -0.00001 0.00000 -0.00012 -0.00012 4.41164 A1 1.91019 -0.00001 0.00000 -0.00026 -0.00026 1.90992 A2 1.91019 -0.00001 0.00000 -0.00026 -0.00026 1.90992 A3 2.16334 0.00003 0.00000 0.00047 0.00047 2.16381 A4 1.49084 -0.00001 0.00000 -0.00006 -0.00006 1.49078 A5 1.93635 0.00000 0.00000 -0.00004 -0.00004 1.93630 A6 1.93635 0.00000 0.00000 -0.00004 -0.00004 1.93630 A7 1.91019 -0.00001 0.00000 -0.00026 -0.00026 1.90992 A8 1.91019 -0.00001 0.00000 -0.00026 -0.00026 1.90992 A9 2.16334 0.00003 0.00000 0.00047 0.00047 2.16381 A10 1.49084 -0.00001 0.00000 -0.00006 -0.00006 1.49078 A11 1.93635 0.00000 0.00000 -0.00004 -0.00004 1.93630 A12 1.93635 0.00000 0.00000 -0.00004 -0.00004 1.93630 A13 1.65075 0.00001 0.00000 0.00006 0.00006 1.65081 A14 1.65075 0.00001 0.00000 0.00006 0.00006 1.65081 D1 1.90275 -0.00002 0.00000 -0.00031 -0.00031 1.90244 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93190 0.00001 0.00000 0.00007 0.00007 -1.93183 D4 -1.90275 0.00002 0.00000 0.00031 0.00031 -1.90244 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93190 -0.00001 0.00000 -0.00007 -0.00007 1.93183 D7 1.90275 -0.00002 0.00000 -0.00031 -0.00031 1.90244 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93190 0.00001 0.00000 0.00007 0.00007 -1.93183 D10 -1.90275 0.00002 0.00000 0.00031 0.00031 -1.90244 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93190 -0.00001 0.00000 -0.00007 -0.00007 1.93183 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.279182D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1805 -DE/DX = -0.0001 ! ! R2 R(1,5) 2.4216 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4216 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3346 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1805 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.4216 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4216 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3346 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.4457 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.4457 -DE/DX = 0.0 ! ! A3 A(4,1,7) 123.9504 -DE/DX = 0.0 ! ! A4 A(5,1,6) 85.4187 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.9445 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.9445 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.4457 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.4457 -DE/DX = 0.0 ! ! A9 A(3,2,8) 123.9504 -DE/DX = 0.0 ! ! A10 A(5,2,6) 85.4187 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.9445 -DE/DX = 0.0 ! ! A12 A(6,2,8) 110.9445 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.5813 -DE/DX = 0.0 ! ! A14 A(1,6,2) 94.5813 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) 109.0197 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -110.6899 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -109.0197 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 110.6899 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 109.0197 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -110.6899 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -109.0197 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 110.6899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|MG441 7|14-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/LANL2DZ Freq||trans_br_opt||0,1|Al,-0.6164381416,1.669241726,0.|Al,0 .6164381416,-1.669241726,0.|Cl,2.7821755955,-1.9225703249,0.|Cl,-2.782 1755955,1.9225703249,0.|Cl,0.,0.,1.6425472464|Cl,0.,0.,-1.6425472464|B r,0.9035417986,3.4412515656,0.|Br,-0.9035417986,-3.4412515656,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=-90.4728795|RMSD=3.384e-010|RMSF=3. 373e-005|ZeroPoint=0.0090297|Thermal=0.0221233|Dipole=0.,0.,0.|DipoleD eriv=1.7147732,-0.1255256,0.,-0.0771944,2.2976168,0.,0.,0.,1.2711034,1 .7147732,-0.1255256,0.,-0.0771944,2.2976168,0.,0.,0.,1.2711034,-0.7190 649,0.1003502,0.,0.0096847,-0.4996259,0.,0.,0.,-0.3697625,-0.7190649,0 .1003502,0.,0.0096847,-0.4996259,0.,0.,0.,-0.3697625,-0.5211357,0.2268 206,0.,0.1918235,-1.1818849,0.,0.,0.,-0.6095764,-0.5211357,0.2268207,0 .,0.1918235,-1.1818849,0.,0.,0.,-0.6095764,-0.4745727,-0.2016453,0.,-0 .1243138,-0.6161059,0.,0.,0.,-0.2917645,-0.4745727,-0.2016453,0.,-0.12 43138,-0.6161059,0.,0.,0.,-0.2917645|Polar=115.3698667,9.6625208,129.0 43836,-0.0000001,0.0000001,63.6051846|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2C l2)]|NImag=0||0.20722459,0.02199801,0.13929874,0.,0.,0.05506820,0.0037 5484,0.01000419,0.,0.20722459,0.01000419,-0.02046371,0.,0.02199801,0.1 3929874,0.,0.,0.02689754,0.,0.,0.05506820,-0.00029954,-0.00293288,0.,- 0.13460071,0.01201850,0.,0.14189573,-0.00135380,0.00139111,0.,0.013736 15,-0.00895336,0.,-0.01598336,0.00996379,0.,0.,-0.00331471,0.,0.,-0.00 698882,0.,0.,0.00585394,-0.13460071,0.01201850,0.,-0.00029954,-0.00293 288,0.,-0.00022103,0.00042560,0.,0.14189573,0.01373615,-0.00895336,0., -0.00135380,0.00139111,0.,0.00042560,-0.00010619,0.,-0.01598336,0.0099 6379,0.,0.,-0.00698882,0.,0.,-0.00331471,0.,0.,0.00045722,0.,0.,0.0058 5394,-0.01058001,0.00533957,-0.00305686,-0.01058001,0.00533957,0.00305 686,-0.00208984,0.00363344,0.00339570,-0.00208984,0.00363344,-0.003395 70,0.01867732,0.00559957,-0.02357285,0.00864039,0.00559957,-0.02357285 ,-0.00864039,0.00236989,-0.00107823,-0.00320198,0.00236989,-0.00107823 ,0.00320198,-0.01389365,0.05070379,-0.00754086,0.02026125,-0.03123035, 0.00754086,-0.02026126,-0.03123035,0.00011892,-0.00132146,0.00071596,- 0.00011892,0.00132146,0.00071596,0.,0.,0.07982602,-0.01058001,0.005339 57,0.00305686,-0.01058001,0.00533957,-0.00305686,-0.00208983,0.0036334 4,-0.00339570,-0.00208983,0.00363344,0.00339570,0.00440857,-0.00129808 ,0.,0.01867732,0.00559957,-0.02357285,-0.00864039,0.00559957,-0.023572 85,0.00864039,0.00236989,-0.00107823,0.00320198,0.00236989,-0.00107823 ,-0.00320198,-0.00129808,0.00746863,0.,-0.01389365,0.05070379,0.007540 86,-0.02026125,-0.03123035,-0.00754086,0.02026126,-0.03123035,-0.00011 892,0.00132146,0.00071596,0.00011892,-0.00132146,0.00071596,0.,0.,-0.0 2000086,0.,0.,0.07982602,-0.05336108,-0.05220644,0.,-0.00155809,0.0004 3948,0.,0.00045095,0.00010331,0.,-0.00304573,-0.00419477,0.,0.00112690 ,-0.00037359,-0.00071514,0.00112690,-0.00037359,0.00071514,0.05507323, -0.05418081,-0.06676968,0.,-0.00140287,0.00264261,0.,0.00053707,-0.000 28224,0.,0.00119530,0.00014335,0.,-0.00137714,-0.00443514,0.00096994,- 0.00137714,-0.00443514,-0.00096994,0.05669823,0.07367176,0.,0.,-0.0062 6139,0.,0.,-0.00294014,0.,0.,0.00037114,0.,0.,0.00218931,0.00038670,0. 00432543,0.00060181,-0.00038670,-0.00432543,0.00060181,0.,0.,0.0050697 4,-0.00155809,0.00043948,0.,-0.05336108,-0.05220644,0.,-0.00304573,-0. 00419477,0.,0.00045095,0.00010331,0.,0.00112690,-0.00037359,0.00071514 ,0.00112690,-0.00037359,-0.00071514,0.00018691,-0.00009263,0.,0.055073 23,-0.00140287,0.00264261,0.,-0.05418081,-0.06676968,0.,0.00119530,0.0 0014335,0.,0.00053707,-0.00028224,0.,-0.00137714,-0.00443514,-0.000969 94,-0.00137714,-0.00443514,0.00096994,-0.00009263,-0.00053552,0.,0.056 69823,0.07367176,0.,0.,-0.00294014,0.,0.,-0.00626139,0.,0.,0.00218931, 0.,0.,0.00037114,-0.00038670,-0.00432543,0.00060181,0.00038670,0.00432 543,0.00060181,0.,0.,0.00036772,0.,0.,0.00506974||0.00004574,0.0000156 6,0.,-0.00004574,-0.00001566,0.,0.00007186,-0.00002800,0.,-0.00007186, 0.00002800,0.,0.,0.,0.00007169,0.,0.,-0.00007169,0.00000456,0.00001450 ,0.,-0.00000456,-0.00001450,0.|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 14:58:14 2019.