Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproje ct\Isomer2.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.27778 1.13095 0. Al 1.26541 2.67414 0. Cl -0.27782 2.67414 -0.00027 Cl -1.19126 0.21685 1.82964 Cl -1.19192 0.21657 -1.82916 Br 1.26547 1.13095 0. Br 2.24061 3.64897 -1.95213 Cl 2.17904 3.58859 1.82939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,6) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.0925 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0826 estimate D2E/DX2 ! ! A3 A(3,1,6) 90.0016 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5109 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0671 estimate D2E/DX2 ! ! A6 A(5,1,6) 114.0856 estimate D2E/DX2 ! ! A7 A(3,2,6) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0724 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0802 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0706 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.093 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 116.5243 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5628 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 0.01 estimate D2E/DX2 ! ! D5 D(4,1,6,2) -116.547 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 116.5601 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 116.544 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -116.5508 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -0.01 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -116.5456 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 116.5393 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 -0.277778 1.130952 0.000000 2 13 0 1.265408 2.674142 0.000000 3 17 0 -0.277821 2.674139 -0.000270 4 17 0 -1.191263 0.216854 1.829636 5 17 0 -1.191923 0.216567 -1.829163 6 35 0 1.265469 1.130952 0.000000 7 35 0 2.240606 3.648970 -1.952127 8 17 0 2.179039 3.588591 1.829389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 2.240000 3.926967 3.197059 0.000000 5 Cl 2.240000 3.927339 3.196888 3.658799 0.000000 6 Br 1.543247 1.543190 2.182469 3.196667 3.196985 7 Br 4.061215 2.390000 3.332044 6.152957 4.855798 8 Cl 3.927162 2.240000 3.196879 4.767342 6.009903 6 7 8 6 Br 0.000000 7 Br 3.331982 0.000000 8 Cl 3.197070 3.782499 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.371179 -0.218204 -0.135855 2 13 0 0.699907 0.469593 -0.115931 3 17 0 -0.320784 0.112482 -1.216939 4 17 0 -3.173899 1.110787 -0.175638 5 17 0 -2.022020 -2.361501 -0.119079 6 35 0 -0.350393 0.138654 0.965172 7 35 0 2.623366 -0.948343 -0.072759 8 17 0 1.350379 2.612999 -0.133121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375861 0.3864329 0.2911700 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2081.4539474841 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 5.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7467.95960228 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.05627-482.91386-101.64015-101.53883-101.53879 Alpha occ. eigenvalues -- -101.53862 -62.03548 -61.87586 -56.54825 -56.54808 Alpha occ. eigenvalues -- -56.54491 -56.39284 -56.39112 -56.39098 -56.16222 Alpha occ. eigenvalues -- -56.16142 -9.61339 -9.45590 -9.45587 -9.45570 Alpha occ. eigenvalues -- -8.77602 -8.58446 -7.36768 -7.36753 -7.36131 Alpha occ. eigenvalues -- -7.21628 -7.21625 -7.21607 -7.21181 -7.21177 Alpha occ. eigenvalues -- -7.21172 -7.21169 -7.21161 -7.21152 -6.72478 Alpha occ. eigenvalues -- -6.72453 -6.70888 -6.53317 -6.52695 -6.52686 Alpha occ. eigenvalues -- -4.32488 -4.32360 -2.90757 -2.89628 -2.88226 Alpha occ. eigenvalues -- -2.87438 -2.85867 -2.85762 -2.84168 -2.83115 Alpha occ. eigenvalues -- -2.83066 -2.82452 -2.82317 -2.64957 -2.64779 Alpha occ. eigenvalues -- -2.64772 -2.64275 -2.64274 -1.18513 -0.99582 Alpha occ. eigenvalues -- -0.81900 -0.81209 -0.80824 -0.76429 -0.66255 Alpha occ. eigenvalues -- -0.66152 -0.64033 -0.59019 -0.50509 -0.43382 Alpha occ. eigenvalues -- -0.41941 -0.38967 -0.38176 -0.35506 -0.34387 Alpha occ. eigenvalues -- -0.33916 -0.33243 -0.33078 -0.32701 -0.31908 Alpha occ. eigenvalues -- -0.30705 -0.30219 Alpha virt. eigenvalues -- -0.05770 -0.00986 -0.00699 0.00751 0.01991 Alpha virt. eigenvalues -- 0.02147 0.04582 0.04761 0.07131 0.07470 Alpha virt. eigenvalues -- 0.10146 0.13612 0.13767 0.14514 0.17008 Alpha virt. eigenvalues -- 0.20120 0.22861 0.24166 0.24881 0.26085 Alpha virt. eigenvalues -- 0.27393 0.29174 0.32527 0.34363 0.37061 Alpha virt. eigenvalues -- 0.38287 0.38471 0.39934 0.42343 0.43137 Alpha virt. eigenvalues -- 0.45754 0.46347 0.47316 0.47919 0.48291 Alpha virt. eigenvalues -- 0.51741 0.53085 0.54211 0.55007 0.55744 Alpha virt. eigenvalues -- 0.56174 0.58442 0.60730 0.61486 0.62314 Alpha virt. eigenvalues -- 0.65099 0.66058 0.66203 0.67355 0.67871 Alpha virt. eigenvalues -- 0.69085 0.70552 0.75326 0.78471 0.82841 Alpha virt. eigenvalues -- 0.84107 0.85840 0.87010 0.87428 0.87550 Alpha virt. eigenvalues -- 0.88198 0.89879 0.90320 0.92790 0.93650 Alpha virt. eigenvalues -- 0.96008 0.97214 0.99483 1.00216 1.04124 Alpha virt. eigenvalues -- 1.11401 1.12329 1.14183 1.19401 1.22910 Alpha virt. eigenvalues -- 1.24403 1.39970 1.59730 1.60372 1.67617 Alpha virt. eigenvalues -- 1.76100 1.89871 1.95244 1.97595 4.21419 Alpha virt. eigenvalues -- 4.27247 4.28861 4.30062 8.75153 8.80613 Alpha virt. eigenvalues -- 76.14861 80.55599 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.05627-482.91386-101.64015-101.53883-101.53879 1 1 Al 1S 0.00003 -0.00001 -0.00001 0.00000 0.00000 2 2S 0.00037 -0.00025 -0.00002 0.00000 0.00001 3 2PX -0.00008 0.00003 0.00003 0.00001 0.00000 4 2PY -0.00003 0.00001 0.00001 0.00001 0.00000 5 2PZ -0.00008 0.00000 -0.00003 0.00000 0.00000 6 3S 0.00435 -0.00144 -0.00070 0.00015 0.00004 7 3PX 0.00181 -0.00083 -0.00041 0.00000 0.00004 8 3PY 0.00060 -0.00039 -0.00013 -0.00007 0.00001 9 3PZ 0.00093 -0.00022 0.00016 0.00003 -0.00001 10 4S 0.00214 0.00049 -0.00007 0.00008 -0.00036 11 4PX 0.00110 -0.00010 -0.00005 0.00016 -0.00018 12 4PY 0.00043 0.00139 -0.00002 0.00029 0.00004 13 4PZ 0.00098 0.00003 0.00010 0.00000 -0.00001 14 5XX -0.00001 -0.00014 -0.00006 -0.00005 0.00002 15 5YY -0.00051 0.00004 0.00017 0.00005 0.00001 16 5ZZ -0.00027 -0.00007 0.00007 -0.00004 0.00001 17 5XY 0.00022 -0.00008 -0.00010 0.00002 0.00001 18 5XZ 0.00041 -0.00007 0.00016 0.00001 0.00000 19 5YZ 0.00014 -0.00003 0.00005 0.00000 -0.00001 20 2 Al 1S 0.00003 0.00000 -0.00001 0.00000 0.00000 21 2S 0.00039 -0.00003 -0.00002 0.00001 0.00000 22 2PX 0.00009 0.00004 -0.00003 0.00000 -0.00001 23 2PY 0.00002 -0.00001 -0.00001 0.00000 -0.00001 24 2PZ -0.00007 0.00000 -0.00003 0.00000 0.00000 25 3S 0.00445 -0.00033 -0.00071 0.00005 0.00015 26 3PX -0.00193 0.00005 0.00042 -0.00004 0.00000 27 3PY -0.00057 -0.00020 0.00012 -0.00001 0.00007 28 3PZ 0.00088 0.00005 0.00017 -0.00001 0.00003 29 4S 0.00215 0.00281 -0.00001 -0.00036 0.00010 30 4PX -0.00101 0.00216 0.00001 0.00018 -0.00015 31 4PY -0.00043 -0.00255 0.00001 -0.00004 -0.00030 32 4PZ 0.00096 0.00014 0.00010 -0.00001 0.00000 33 5XX -0.00002 -0.00001 -0.00004 0.00002 -0.00005 34 5YY -0.00055 -0.00003 0.00018 0.00001 0.00005 35 5ZZ -0.00029 0.00014 0.00006 0.00001 -0.00004 36 5XY 0.00026 0.00017 -0.00011 0.00001 0.00001 37 5XZ -0.00041 0.00000 -0.00016 0.00000 -0.00001 38 5YZ -0.00011 0.00000 -0.00006 0.00001 0.00000 39 3 Cl 1S 0.00001 0.00000 0.99597 0.00000 0.00000 40 2S 0.00006 -0.00001 0.01529 0.00001 0.00001 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 43 2PZ 0.00008 0.00001 -0.00002 0.00000 0.00000 44 3S 0.00065 -0.00002 -0.02127 0.00002 0.00002 45 3PX -0.00001 -0.00004 0.00000 -0.00002 0.00002 46 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000 47 3PZ -0.00032 -0.00004 0.00023 0.00001 0.00001 48 4S -0.00232 0.00005 0.00254 -0.00004 -0.00004 49 4PX -0.00002 -0.00051 -0.00001 0.00002 -0.00003 50 4PY 0.00000 0.00022 0.00000 0.00000 0.00000 51 4PZ -0.00056 0.00048 0.00023 -0.00005 -0.00005 52 5XX 0.00003 0.00000 0.00772 0.00001 0.00001 53 5YY 0.00005 -0.00001 0.00767 0.00000 0.00000 54 5ZZ -0.00053 0.00003 0.00776 0.00001 0.00001 55 5XY -0.00001 0.00001 0.00002 -0.00001 0.00000 56 5XZ 0.00000 -0.00006 0.00000 0.00000 0.00000 57 5YZ -0.00001 0.00001 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.00079 -0.00058 59 2S -0.00001 0.00003 0.00001 0.00001 -0.00001 60 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 61 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S -0.00006 0.00006 0.00003 -0.00002 0.00001 64 3PX 0.00003 0.00002 -0.00001 0.00001 -0.00001 65 3PY 0.00004 -0.00001 0.00001 0.00000 0.00000 66 3PZ 0.00004 0.00000 0.00001 0.00000 0.00000 67 4S -0.00007 -0.00061 -0.00009 -0.00003 -0.00001 68 4PX -0.00004 -0.00013 -0.00005 -0.00003 0.00002 69 4PY -0.00018 0.00004 0.00003 -0.00002 0.00001 70 4PZ -0.00007 -0.00001 -0.00001 0.00000 0.00000 71 5XX 0.00007 0.00007 -0.00001 0.00001 0.00000 72 5YY -0.00002 0.00007 0.00001 0.00001 -0.00001 73 5ZZ -0.00001 0.00005 0.00001 0.00002 -0.00001 74 5XY -0.00005 0.00000 0.00002 0.00000 0.00000 75 5XZ 0.00006 0.00000 0.00001 0.00000 0.00000 76 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00000 0.99600 -0.00103 78 2S -0.00001 -0.00002 0.00001 0.01515 -0.00002 79 2PX -0.00001 -0.00001 0.00000 0.00001 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 81 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 82 3S -0.00007 -0.00004 0.00003 -0.02105 0.00002 83 3PX 0.00005 0.00007 0.00000 -0.00002 0.00000 84 3PY -0.00001 0.00000 -0.00001 -0.00005 0.00000 85 3PZ 0.00004 0.00000 0.00001 0.00000 0.00000 86 4S -0.00003 0.00044 -0.00009 0.00183 0.00005 87 4PX -0.00014 -0.00013 -0.00002 0.00002 0.00001 88 4PY 0.00013 0.00001 -0.00005 0.00007 0.00001 89 4PZ -0.00008 -0.00001 -0.00001 0.00000 0.00000 90 5XX -0.00001 -0.00004 0.00001 0.00753 -0.00001 91 5YY 0.00005 -0.00003 -0.00001 0.00751 -0.00001 92 5ZZ -0.00002 -0.00001 0.00001 0.00753 -0.00001 93 5XY 0.00006 0.00000 -0.00002 -0.00001 0.00000 94 5XZ 0.00004 0.00000 0.00000 0.00000 0.00000 95 5YZ 0.00004 0.00000 0.00001 0.00000 0.00000 96 6 Br 1S 0.99507 -0.00031 -0.00001 0.00000 0.00000 97 2S 0.03349 0.00009 -0.00005 -0.00001 -0.00001 98 3S -0.04720 -0.00033 0.00018 0.00004 0.00004 99 4S -0.04772 -0.00032 0.00013 0.00002 0.00002 100 5S -0.02167 -0.00003 0.00002 0.00002 0.00002 101 6S -0.04336 -0.00063 0.00054 0.00008 0.00007 102 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 7PZ 0.00001 0.00000 -0.00001 0.00000 0.00000 105 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 8PY 0.00000 0.00001 0.00000 0.00000 0.00000 107 8PZ -0.00006 0.00000 0.00003 0.00000 0.00000 108 9PX 0.00000 -0.00009 0.00000 -0.00001 0.00001 109 9PY -0.00001 -0.00008 0.00000 0.00000 0.00000 110 9PZ 0.00051 -0.00001 -0.00011 0.00000 0.00000 111 10PX -0.00009 -0.00074 0.00000 0.00006 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12YZ 0.00000 0.00000 0.00000 0.00829 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00000 0.00000 0.00000 0.00000 0.00003 166 4PX -0.00001 0.00000 0.00000 0.00000 0.00002 167 4PY -0.00001 0.00000 0.00000 0.00000 -0.00003 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 12YY 0.08430 152 12ZZ 0.02703 0.08186 153 12XY 0.00000 0.00000 0.00289 154 12XZ 0.00000 0.00000 0.00000 0.00238 155 12YZ 0.00000 0.00000 0.00000 0.00000 0.00144 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00000 0.00001 -0.00002 0.00000 0.00000 166 4PX 0.00025 0.00004 0.00000 0.00000 0.00000 167 4PY 0.00005 -0.00003 -0.00002 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16509 2.39037 158 2PX 0.00000 0.00000 2.11611 159 2PY 0.00000 0.00000 0.00000 2.09678 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11787 161 3S 0.00052 -0.14844 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10771 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09082 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10879 165 4S 0.00250 -0.07805 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01579 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01153 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01680 169 5XX 0.00006 -0.00371 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00460 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00367 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 1.20158 162 3PX 0.00000 0.99487 163 3PY 0.00000 0.00000 0.85587 164 3PZ 0.00000 0.00000 0.00000 0.99771 165 4S 0.43140 0.00000 0.00000 0.00000 0.24711 166 4PX 0.00000 0.31866 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.22705 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.34517 0.00000 169 5XX -0.01343 0.00000 0.00000 0.00000 -0.00352 170 5YY -0.00531 0.00000 0.00000 0.00000 -0.00332 171 5ZZ -0.01361 0.00000 0.00000 0.00000 -0.00316 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.26561 167 4PY 0.00000 0.15911 168 4PZ 0.00000 0.00000 0.30909 169 5XX 0.00000 0.00000 0.00000 0.00120 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00294 171 5ZZ 0.00000 0.00000 0.00000 0.00032 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00109 172 5XY 0.00000 0.00110 173 5XZ 0.00000 0.00000 0.00013 174 5YZ 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 Al 1S 1.99891 2 2S 1.98700 3 2PX 1.98490 4 2PY 1.98665 5 2PZ 1.98857 6 3S 0.77494 7 3PX 0.53969 8 3PY 0.59153 9 3PZ 0.50986 10 4S -0.07327 11 4PX 0.13704 12 4PY 0.03113 13 4PZ 0.07785 14 5XX 0.05503 15 5YY 0.07454 16 5ZZ 0.03082 17 5XY 0.15051 18 5XZ 0.13753 19 5YZ 0.10856 20 2 Al 1S 1.99891 21 2S 1.98694 22 2PX 1.98468 23 2PY 1.98658 24 2PZ 1.98855 25 3S 0.78110 26 3PX 0.53929 27 3PY 0.58827 28 3PZ 0.50847 29 4S -0.06011 30 4PX 0.17081 31 4PY 0.05791 32 4PZ 0.08939 33 5XX 0.04739 34 5YY 0.07013 35 5ZZ 0.03103 36 5XY 0.14397 37 5XZ 0.13559 38 5YZ 0.10753 39 3 Cl 1S 1.99864 40 2S 1.98813 41 2PX 1.98967 42 2PY 1.99103 43 2PZ 1.99017 44 3S 1.40917 45 3PX 1.33542 46 3PY 1.33099 47 3PZ 1.37924 48 4S 0.15959 49 4PX 0.09015 50 4PY 0.25695 51 4PZ 0.13637 52 5XX 0.03439 53 5YY -0.01629 54 5ZZ 0.03546 55 5XY 0.00722 56 5XZ 0.01909 57 5YZ 0.02113 58 4 Cl 1S 1.99865 59 2S 1.98850 60 2PX 1.99055 61 2PY 1.99108 62 2PZ 1.99175 63 3S 1.45555 64 3PX 1.16233 65 3PY 1.20702 66 3PZ 1.25608 67 4S 0.55788 68 4PX 0.49151 69 4PY 0.56096 70 4PZ 0.66145 71 5XX -0.00853 72 5YY -0.01586 73 5ZZ -0.02028 74 5XY 0.00408 75 5XZ 0.00109 76 5YZ 0.00041 77 5 Cl 1S 1.99865 78 2S 1.98850 79 2PX 1.99146 80 2PY 1.99016 81 2PZ 1.99175 82 3S 1.45557 83 3PX 1.24847 84 3PY 1.12078 85 3PZ 1.25619 86 4S 0.55790 87 4PX 0.60753 88 4PY 0.44481 89 4PZ 0.66135 90 5XX -0.01964 91 5YY -0.00319 92 5ZZ -0.02028 93 5XY 0.00252 94 5XZ 0.00023 95 5YZ 0.00127 96 6 Br 1S 2.00318 97 2S 2.20033 98 3S 0.72159 99 4S 1.64780 100 5S 1.33976 101 6S 0.03692 102 7PX 1.99629 103 7PY 1.99717 104 7PZ 1.99621 105 8PX 1.99307 106 8PY 1.99368 107 8PZ 1.99348 108 9PX 1.16508 109 9PY 1.11867 110 9PZ 1.21726 111 10PX 0.45475 112 10PY 0.48036 113 10PZ 0.52662 114 11XX 1.05807 115 11YY 1.06121 116 11ZZ 1.05894 117 11XY 1.98847 118 11XZ 1.98588 119 11YZ 1.98862 120 12XX 0.16036 121 12YY 0.12148 122 12ZZ 0.14792 123 12XY 0.02709 124 12XZ 0.03866 125 12YZ 0.04156 126 7 Br 1S 2.00284 127 2S 2.19058 128 3S 0.73325 129 4S 1.66340 130 5S 1.18753 131 6S 0.73930 132 7PX 1.99693 133 7PY 1.99709 134 7PZ 1.99728 135 8PX 1.99274 136 8PY 1.99318 137 8PZ 1.99370 138 9PX 0.91091 139 9PY 0.95019 140 9PZ 0.99109 141 10PX 0.72782 142 10PY 0.80559 143 10PZ 0.92078 144 11XX 1.05590 145 11YY 1.05644 146 11ZZ 1.05655 147 11XY 1.99045 148 11XZ 1.99068 149 11YZ 1.99080 150 12XX 0.09203 151 12YY 0.07889 152 12ZZ 0.07051 153 12XY 0.01686 154 12XZ 0.01194 155 12YZ 0.01017 156 8 Cl 1S 1.99865 157 2S 1.98850 158 2PX 1.99146 159 2PY 1.99016 160 2PZ 1.99175 161 3S 1.45576 162 3PX 1.24858 163 3PY 1.12052 164 3PZ 1.25614 165 4S 0.55762 166 4PX 0.60509 167 4PY 0.44422 168 4PZ 0.66173 169 5XX -0.01958 170 5YY -0.00322 171 5ZZ -0.02027 172 5XY 0.00255 173 5XZ 0.00023 174 5YZ 0.00126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.024905 -0.308756 0.350629 0.394238 0.394523 0.272585 2 Al -0.308756 12.055446 0.345513 -0.016846 -0.016692 0.262216 3 Cl 0.350629 0.345513 15.858518 -0.023501 -0.023231 -0.306231 4 Cl 0.394238 -0.016846 -0.023501 16.977767 -0.021632 -0.035601 5 Cl 0.394523 -0.016692 -0.023231 -0.021632 16.976334 -0.034943 6 Br 0.272585 0.262216 -0.306231 -0.035601 -0.034943 34.470719 7 Br -0.018846 0.442612 -0.021897 -0.000054 -0.000254 -0.033264 8 Cl -0.017520 0.392948 -0.023275 -0.000150 -0.000063 -0.035017 7 8 1 Al -0.018846 -0.017520 2 Al 0.442612 0.392948 3 Cl -0.021897 -0.023275 4 Cl -0.000054 -0.000150 5 Cl -0.000254 -0.000063 6 Br -0.033264 -0.035017 7 Br 34.869639 -0.022510 8 Cl -0.022510 16.976710 Mulliken charges: 1 1 Al -0.091758 2 Al -0.156441 3 Cl 0.843476 4 Cl -0.274221 5 Cl -0.274042 6 Br 0.439536 7 Br -0.215426 8 Cl -0.271123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.091758 2 Al -0.156441 3 Cl 0.843476 4 Cl -0.274221 5 Cl -0.274042 6 Br 0.439536 7 Br -0.215426 8 Cl -0.271123 Electronic spatial extent (au): = 3393.5656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3846 Y= -0.1675 Z= 0.2604 Tot= 0.4937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -129.6886 YY= -123.5765 ZZ= -100.5402 XY= -3.6398 XZ= -0.4777 YZ= 0.2798 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7535 YY= -5.6414 ZZ= 17.3949 XY= -3.6398 XZ= -0.4777 YZ= 0.2798 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 85.1598 YYY= -25.9519 ZZZ= 20.7942 XYY= 23.9566 XXY= -10.9097 XXZ= 11.0530 XZZ= 15.2951 YZZ= -5.5734 YYZ= 10.1428 XYZ= 0.1707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2473.3261 YYYY= -1372.8947 ZZZZ= -309.8746 XXXY= -76.3498 XXXZ= -19.2964 YYYX= -106.4326 YYYZ= 6.2658 ZZZX= -12.9900 ZZZY= 5.2623 XXYY= -647.2318 XXZZ= -442.9205 YYZZ= -275.9417 XXYZ= 2.6915 YYXZ= -5.4336 ZZXY= -22.0240 N-N= 2.081453947484D+03 E-N=-2.195676104129D+04 KE= 7.438970276112D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.056275 583.829010 2 O -482.913859 583.718479 3 O -101.640155 136.898631 4 O -101.538830 136.906993 5 O -101.538786 136.906991 6 O -101.538616 136.906992 7 O -62.035481 119.216208 8 O -61.875860 119.442420 9 O -56.548250 117.006621 10 O -56.548081 116.996371 11 O -56.544908 117.117817 12 O -56.392840 117.129282 13 O -56.391118 117.138473 14 O -56.390981 117.143741 15 O -56.162217 79.140293 16 O -56.161417 79.140086 17 O -9.613390 21.483931 18 O -9.455905 21.545568 19 O -9.455870 21.545732 20 O -9.455701 21.545660 21 O -8.776021 27.480020 22 O -8.584463 27.597176 23 O -7.367676 20.459862 24 O -7.367529 20.459404 25 O -7.361305 20.511710 26 O -7.216282 20.540739 27 O -7.216247 20.540834 28 O -7.216067 20.540872 29 O -7.211809 20.549915 30 O -7.211774 20.550029 31 O -7.211723 20.548196 32 O -7.211690 20.548382 33 O -7.211610 20.550240 34 O -7.211525 20.548538 35 O -6.724784 26.019116 36 O -6.724526 26.023105 37 O -6.708876 26.114339 38 O -6.533167 26.132582 39 O -6.526945 26.145165 40 O -6.526862 26.144117 41 O -4.324879 10.654173 42 O -4.323601 10.667460 43 O -2.907568 12.762918 44 O -2.896278 10.747769 45 O -2.882264 10.602333 46 O -2.874375 9.720474 47 O -2.858674 10.767602 48 O -2.857620 10.768565 49 O -2.841675 20.352533 50 O -2.831152 20.340889 51 O -2.830661 20.379367 52 O -2.824518 18.236721 53 O -2.823172 20.232509 54 O -2.649568 21.388339 55 O -2.647789 21.396167 56 O -2.647723 21.396015 57 O -2.642746 21.402839 58 O -2.642742 21.402828 59 O -1.185127 3.982572 60 O -0.995824 4.477376 61 O -0.818995 2.978624 62 O -0.812088 3.064314 63 O -0.808237 3.100651 64 O -0.764291 3.691231 65 O -0.662549 3.096025 66 O -0.661518 3.325499 67 O -0.640331 2.436323 68 O -0.590191 3.506088 69 O -0.505090 2.770783 70 O -0.433815 3.563376 71 O -0.419409 2.216966 72 O -0.389675 2.332780 73 O -0.381764 2.284342 74 O -0.355058 2.427357 75 O -0.343866 2.083208 76 O -0.339163 2.164284 77 O -0.332433 2.235672 78 O -0.330785 2.277145 79 O -0.327013 2.315443 80 O -0.319079 2.357356 81 O -0.307049 2.393649 82 O -0.302189 2.420932 83 V -0.057697 2.395018 84 V -0.009859 2.168593 85 V -0.006989 1.351473 86 V 0.007505 1.524847 87 V 0.019906 1.440027 88 V 0.021469 1.543843 89 V 0.045820 1.004348 90 V 0.047607 1.074330 91 V 0.071312 2.187489 92 V 0.074699 1.422516 93 V 0.101464 1.403522 94 V 0.136122 1.136169 95 V 0.137669 1.707146 96 V 0.145143 1.063430 97 V 0.170075 1.608528 98 V 0.201202 1.686446 99 V 0.228614 1.521806 100 V 0.241657 1.911320 101 V 0.248808 2.065799 102 V 0.260855 1.812112 103 V 0.273932 1.954187 104 V 0.291735 1.580627 105 V 0.325270 1.759601 106 V 0.343626 1.740405 107 V 0.370608 2.067535 108 V 0.382872 2.251628 109 V 0.384714 2.296077 110 V 0.399343 2.636311 111 V 0.423433 2.800992 112 V 0.431372 2.503514 113 V 0.457542 2.156679 114 V 0.463470 2.275795 115 V 0.473155 2.481075 116 V 0.479186 2.750847 117 V 0.482910 2.634417 118 V 0.517415 2.757328 119 V 0.530851 2.583904 120 V 0.542114 3.167868 121 V 0.550071 2.762493 122 V 0.557442 2.692714 123 V 0.561741 2.754276 124 V 0.584416 2.742000 125 V 0.607305 2.667758 126 V 0.614856 3.015973 127 V 0.623135 2.847960 128 V 0.650990 2.497805 129 V 0.660583 2.705407 130 V 0.662026 3.243443 131 V 0.673548 2.857516 132 V 0.678707 2.384612 133 V 0.690855 2.746840 134 V 0.705516 2.553273 135 V 0.753256 3.010835 136 V 0.784714 2.596272 137 V 0.828410 2.751269 138 V 0.841075 3.336183 139 V 0.858403 2.740359 140 V 0.870099 2.671254 141 V 0.874277 2.642116 142 V 0.875498 2.688498 143 V 0.881981 2.659551 144 V 0.898794 2.951558 145 V 0.903198 3.475726 146 V 0.927901 2.722760 147 V 0.936503 2.763137 148 V 0.960079 2.874459 149 V 0.972138 3.075185 150 V 0.994829 2.836423 151 V 1.002158 2.791030 152 V 1.041242 3.008967 153 V 1.114015 3.180718 154 V 1.123292 2.931234 155 V 1.141826 3.056363 156 V 1.194014 3.054930 157 V 1.229105 3.098111 158 V 1.244033 2.993219 159 V 1.399698 4.130750 160 V 1.597297 5.177378 161 V 1.603723 6.014491 162 V 1.676166 5.756838 163 V 1.761004 5.584850 164 V 1.898712 6.395735 165 V 1.952444 6.096448 166 V 1.975949 6.308471 167 V 4.214194 14.904078 168 V 4.272470 14.854171 169 V 4.288610 14.842517 170 V 4.300620 14.795430 171 V 8.751526 34.087993 172 V 8.806134 34.325879 173 V 76.148607 349.047116 174 V 80.555985 366.959211 Total kinetic energy from orbitals= 7.438970276112D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.49555 2 Al 1 S Cor( 2S) 1.99395 -4.82539 3 Al 1 S Val( 3S) 0.55710 -0.16993 4 Al 1 S Ryd( 4S) 0.00143 0.83731 5 Al 1 S Ryd( 5S) 0.00030 1.86054 6 Al 1 px Cor( 2p) 1.99766 -2.85137 7 Al 1 px Val( 3p) 0.41861 -0.08437 8 Al 1 px Ryd( 4p) 0.00319 0.25525 9 Al 1 py Cor( 2p) 1.99925 -2.84662 10 Al 1 py Val( 3p) 0.49491 -0.06128 11 Al 1 py Ryd( 4p) 0.00309 0.16652 12 Al 1 pz Cor( 2p) 1.99884 -2.84881 13 Al 1 pz Val( 3p) 0.40583 -0.08506 14 Al 1 pz Ryd( 4p) 0.00401 0.23276 15 Al 1 dxy Ryd( 3d) 0.02996 0.64476 16 Al 1 dxz Ryd( 3d) 0.00696 0.98462 17 Al 1 dyz Ryd( 3d) 0.01654 0.54424 18 Al 1 dx2y2 Ryd( 3d) 0.02756 0.72110 19 Al 1 dz2 Ryd( 3d) 0.01552 0.63567 20 Al 2 S Cor( 1S) 2.00000 -55.50429 21 Al 2 S Cor( 2S) 1.99436 -4.81999 22 Al 2 S Val( 3S) 0.57521 -0.18768 23 Al 2 S Ryd( 4S) 0.00163 0.87947 24 Al 2 S Ryd( 5S) 0.00024 1.86886 25 Al 2 px Cor( 2p) 1.99770 -2.85238 26 Al 2 px Val( 3p) 0.43790 -0.10037 27 Al 2 px Ryd( 4p) 0.00391 0.25261 28 Al 2 py Cor( 2p) 1.99928 -2.84736 29 Al 2 py Val( 3p) 0.50196 -0.07007 30 Al 2 py Ryd( 4p) 0.00426 0.16481 31 Al 2 pz Cor( 2p) 1.99889 -2.84942 32 Al 2 pz Val( 3p) 0.40814 -0.08928 33 Al 2 pz Ryd( 4p) 0.00510 0.24810 34 Al 2 dxy Ryd( 3d) 0.02930 0.62408 35 Al 2 dxz Ryd( 3d) 0.00650 0.97772 36 Al 2 dyz Ryd( 3d) 0.01675 0.54105 37 Al 2 dx2y2 Ryd( 3d) 0.02631 0.70882 38 Al 2 dz2 Ryd( 3d) 0.01523 0.62883 39 Cl 3 S Cor( 1S) 2.00000 -100.15261 40 Cl 3 S Cor( 2S) 1.99910 -10.35087 41 Cl 3 S Val( 3S) 1.63760 -1.43153 42 Cl 3 S Ryd( 4S) 0.00237 1.10664 43 Cl 3 S Ryd( 5S) 0.00005 4.15123 44 Cl 3 px Cor( 2p) 1.99967 -7.34309 45 Cl 3 px Val( 3p) 1.71915 -0.57228 46 Cl 3 px Ryd( 4p) 0.00244 0.49735 47 Cl 3 py Cor( 2p) 1.99974 -7.34070 48 Cl 3 py Val( 3p) 1.78619 -0.52626 49 Cl 3 py Ryd( 4p) 0.00377 0.44512 50 Cl 3 pz Cor( 2p) 1.99941 -7.34432 51 Cl 3 pz Val( 3p) 1.88746 -0.61108 52 Cl 3 pz Ryd( 4p) 0.00535 0.41987 53 Cl 3 dxy Ryd( 3d) 0.00414 0.78827 54 Cl 3 dxz Ryd( 3d) 0.01906 0.89604 55 Cl 3 dyz Ryd( 3d) 0.01757 0.81134 56 Cl 3 dx2y2 Ryd( 3d) 0.00497 0.76642 57 Cl 3 dz2 Ryd( 3d) 0.02593 0.80497 58 Cl 4 S Cor( 1S) 2.00000 -100.57881 59 Cl 4 S Cor( 2S) 1.99988 -10.17458 60 Cl 4 S Val( 3S) 1.92105 -0.98907 61 Cl 4 S Ryd( 4S) 0.00031 0.69963 62 Cl 4 S Ryd( 5S) 0.00001 4.26133 63 Cl 4 px Cor( 2p) 1.99997 -7.21034 64 Cl 4 px Val( 3p) 1.77588 -0.32826 65 Cl 4 px Ryd( 4p) 0.00087 0.55118 66 Cl 4 py Cor( 2p) 1.99998 -7.20908 67 Cl 4 py Val( 3p) 1.84551 -0.32533 68 Cl 4 py Ryd( 4p) 0.00043 0.54049 69 Cl 4 pz Cor( 2p) 1.99999 -7.20779 70 Cl 4 pz Val( 3p) 1.95088 -0.32710 71 Cl 4 pz Ryd( 4p) 0.00034 0.53564 72 Cl 4 dxy Ryd( 3d) 0.00193 1.00130 73 Cl 4 dxz Ryd( 3d) 0.00069 0.89569 74 Cl 4 dyz Ryd( 3d) 0.00026 0.88452 75 Cl 4 dx2y2 Ryd( 3d) 0.00113 0.91331 76 Cl 4 dz2 Ryd( 3d) 0.00066 0.91800 77 Cl 5 S Cor( 1S) 2.00000 -100.57772 78 Cl 5 S Cor( 2S) 1.99988 -10.17618 79 Cl 5 S Val( 3S) 1.92098 -0.98914 80 Cl 5 S Ryd( 4S) 0.00029 0.70770 81 Cl 5 S Ryd( 5S) 0.00001 4.26124 82 Cl 5 px Cor( 2p) 1.99999 -7.20828 83 Cl 5 px Val( 3p) 1.92664 -0.32584 84 Cl 5 px Ryd( 4p) 0.00033 0.57027 85 Cl 5 py Cor( 2p) 1.99996 -7.21155 86 Cl 5 py Val( 3p) 1.69433 -0.32804 87 Cl 5 py Ryd( 4p) 0.00096 0.52533 88 Cl 5 pz Cor( 2p) 1.99999 -7.20799 89 Cl 5 pz Val( 3p) 1.95091 -0.32726 90 Cl 5 pz Ryd( 4p) 0.00034 0.53586 91 Cl 5 dxy Ryd( 3d) 0.00136 0.93722 92 Cl 5 dxz Ryd( 3d) 0.00014 0.87773 93 Cl 5 dyz Ryd( 3d) 0.00081 0.90185 94 Cl 5 dx2y2 Ryd( 3d) 0.00171 0.97715 95 Cl 5 dz2 Ryd( 3d) 0.00066 0.91795 96 Br 6 S Cor( 1S) 2.00000 -476.41060 97 Br 6 S Cor( 2S) 1.99987 -67.48819 98 Br 6 S Cor( 3S) 1.99836 -8.76983 99 Br 6 S Val( 4S) 1.58379 -1.69626 100 Br 6 S Ryd( 5S) 0.00070 2.44655 101 Br 6 S Ryd( 6S) 0.00046 2.62683 102 Br 6 S Ryd( 7S) 0.00001 36.99672 103 Br 6 S Ryd( 8S) 0.00000 49.40731 104 Br 6 px Cor( 2p) 1.99991 -56.53597 105 Br 6 px Cor( 3p) 1.99928 -6.67722 106 Br 6 px Val( 4p) 1.67055 -0.55875 107 Br 6 px Ryd( 5p) 0.00146 0.72590 108 Br 6 py Cor( 2p) 1.99997 -56.53545 109 Br 6 py Cor( 3p) 1.99938 -6.67103 110 Br 6 py Val( 4p) 1.73048 -0.50680 111 Br 6 py Ryd( 5p) 0.00272 0.52160 112 Br 6 pz Cor( 2p) 1.99989 -56.53558 113 Br 6 pz Cor( 3p) 1.99854 -6.68084 114 Br 6 pz Val( 4p) 1.86226 -0.61019 115 Br 6 pz Ryd( 5p) 0.00284 0.49384 116 Br 6 dxy Cor( 3d) 1.99976 -2.83308 117 Br 6 dxy Ryd( 4d) 0.00497 0.48187 118 Br 6 dxz Cor( 3d) 1.99960 -2.84758 119 Br 6 dxz Ryd( 4d) 0.02325 0.67037 120 Br 6 dyz Cor( 3d) 1.99984 -2.83491 121 Br 6 dyz Ryd( 4d) 0.03044 0.49828 122 Br 6 dx2y2 Cor( 3d) 1.99978 -2.83350 123 Br 6 dx2y2 Ryd( 4d) 0.00565 0.45051 124 Br 6 dz2 Cor( 3d) 1.99971 -2.84139 125 Br 6 dz2 Ryd( 4d) 0.04085 0.49633 126 Br 7 S Cor( 1S) 2.00000 -476.55806 127 Br 7 S Cor( 2S) 1.99995 -58.05153 128 Br 7 S Cor( 3S) 1.99980 -18.46543 129 Br 7 S Val( 4S) 1.92450 -0.99952 130 Br 7 S Ryd( 5S) 0.00042 3.00689 131 Br 7 S Ryd( 6S) 0.00012 18.65162 132 Br 7 S Ryd( 8S) 0.00000 40.79219 133 Br 7 S Ryd( 7S) 0.00000 24.06643 134 Br 7 px Cor( 2p) 1.99999 -54.76573 135 Br 7 px Cor( 3p) 1.99995 -8.15158 136 Br 7 px Val( 4p) 1.74195 -0.30414 137 Br 7 px Ryd( 5p) 0.00056 0.79271 138 Br 7 py Cor( 2p) 1.99999 -54.76513 139 Br 7 py Cor( 3p) 1.99997 -8.14997 140 Br 7 py Val( 4p) 1.82086 -0.30117 141 Br 7 py Ryd( 5p) 0.00026 0.68015 142 Br 7 pz Cor( 2p) 2.00000 -54.76442 143 Br 7 pz Cor( 3p) 1.99999 -8.14835 144 Br 7 pz Val( 4p) 1.94406 -0.30415 145 Br 7 pz Ryd( 5p) 0.00019 0.57698 146 Br 7 dxy Cor( 3d) 1.99993 -2.64771 147 Br 7 dxy Ryd( 4d) 0.00224 0.69324 148 Br 7 dxz Cor( 3d) 1.99999 -2.64605 149 Br 7 dxz Ryd( 4d) 0.00150 0.53297 150 Br 7 dyz Cor( 3d) 1.99999 -2.64445 151 Br 7 dyz Ryd( 4d) 0.00057 0.50339 152 Br 7 dx2y2 Cor( 3d) 1.99998 -2.64770 153 Br 7 dx2y2 Ryd( 4d) 0.00203 0.57183 154 Br 7 dz2 Cor( 3d) 1.99997 -2.64442 155 Br 7 dz2 Ryd( 4d) 0.00067 0.54862 156 Cl 8 S Cor( 1S) 2.00000 -100.59343 157 Cl 8 S Cor( 2S) 1.99987 -10.15104 158 Cl 8 S Val( 3S) 1.91749 -0.99590 159 Cl 8 S Ryd( 4S) 0.00040 0.70897 160 Cl 8 S Ryd( 5S) 0.00001 4.26384 161 Cl 8 px Cor( 2p) 1.99999 -7.20825 162 Cl 8 px Val( 3p) 1.92556 -0.32570 163 Cl 8 px Ryd( 4p) 0.00033 0.60141 164 Cl 8 py Cor( 2p) 1.99996 -7.21153 165 Cl 8 py Val( 3p) 1.69649 -0.32895 166 Cl 8 py Ryd( 4p) 0.00094 0.52737 167 Cl 8 pz Cor( 2p) 1.99999 -7.20796 168 Cl 8 pz Val( 3p) 1.94968 -0.32702 169 Cl 8 pz Ryd( 4p) 0.00038 0.53632 170 Cl 8 dxy Ryd( 3d) 0.00138 0.93833 171 Cl 8 dxz Ryd( 3d) 0.00014 0.87788 172 Cl 8 dyz Ryd( 3d) 0.00081 0.90148 173 Cl 8 dx2y2 Ryd( 3d) 0.00170 0.97869 174 Cl 8 dz2 Ryd( 3d) 0.00066 0.91781 WARNING: 3 low occupancy (<1.9990e) core orbitals found on Al 1 3 low occupancy (<1.9990e) core orbitals found on Al 2 2 low occupancy (<1.9990e) core orbitals found on Br 6 WARNING: Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.02529 9.98970 1.87645 0.10856 11.97471 Al 2 0.97731 9.99022 1.92322 0.10925 12.02269 Cl 3 -0.11397 9.99792 7.03040 0.08565 17.11397 Cl 4 -0.49977 9.99982 7.49332 0.00664 17.49977 Cl 5 -0.49930 9.99982 7.49287 0.00661 17.49930 Br 6 0.04569 27.99387 6.84708 0.11336 34.95431 Br 7 -0.43946 27.99950 7.43137 0.00858 35.43946 Cl 8 -0.49579 9.99982 7.48922 0.00676 17.49579 ======================================================================= * Total * 0.00000 115.97066 47.58393 0.44541 164.00000 Natural Population -------------------------------------------------------- Core 115.97066 ( 99.9747% of 116) Valence 47.58393 ( 99.1332% of 48) Natural Minimal Basis 163.55459 ( 99.7284% of 164) Natural Rydberg Basis 0.44541 ( 0.2716% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.56)3p( 1.32)3d( 0.10)4p( 0.01) Al 2 [core]3S( 0.58)3p( 1.35)3d( 0.09)4p( 0.01) Cl 3 [core]3S( 1.64)3p( 5.39)3d( 0.07)4p( 0.01) Cl 4 [core]3S( 1.92)3p( 5.57) Cl 5 [core]3S( 1.92)3p( 5.57) Br 6 [core]4S( 1.58)4p( 5.26)4d( 0.11)5p( 0.01) Br 7 [core]4S( 1.92)4p( 5.51)4d( 0.01) Cl 8 [core]3S( 1.92)3p( 5.57) 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) 1.90 162.70882 1.29118 58 9 0 15 2 4 0.14 2(2) 1.90 162.70882 1.29118 58 9 0 15 2 4 0.14 3(1) 1.80 162.71444 1.28556 58 9 0 15 0 4 0.14 4(2) 1.80 162.71444 1.28556 58 9 0 15 0 4 0.14 5(1) 1.70 162.37621 1.62379 58 7 0 17 0 6 0.68 6(2) 1.70 162.36018 1.63982 58 7 0 17 0 6 0.69 7(3) 1.70 162.37621 1.62379 58 7 0 17 0 6 0.68 8(1) 1.60 160.59904 3.40096 58 2 0 22 0 8 0.79 9(2) 1.60 160.58100 3.41900 58 2 0 22 0 8 0.80 10(3) 1.60 160.59904 3.40096 58 2 0 22 0 8 0.79 11(1) 1.50 159.90819 4.09181 58 0 0 24 0 8 0.80 12(2) 1.50 159.90819 4.09181 58 0 0 24 0 8 0.80 13(1) 1.80 162.71444 1.28556 58 9 0 15 0 4 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 3 low occupancy (<1.9990e) core orbitals found on Al 1 3 low occupancy (<1.9990e) core orbitals found on Al 2 2 low occupancy (<1.9990e) core orbitals found on Br 6 -------------------------------------------------------- Core 115.97111 ( 99.975% of 116) Valence Lewis 46.74333 ( 97.382% of 48) ================== ============================ Total Lewis 162.71444 ( 99.216% of 164) ----------------------------------------------------- Valence non-Lewis 1.00506 ( 0.613% of 164) Rydberg non-Lewis 0.28050 ( 0.171% of 164) ================== ============================ Total non-Lewis 1.28556 ( 0.784% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97165) BD ( 1)Al 1 -Cl 3 ( 16.26%) 0.4032*Al 1 s( 28.32%)p 2.46( 69.80%)d 0.07( 1.88%) 0.0001 0.0000 -0.5319 -0.0012 -0.0193 -0.0009 -0.4454 -0.0102 -0.0003 -0.1369 -0.0039 0.0003 0.6930 -0.0226 -0.0562 0.0767 0.0232 -0.0783 -0.0555 ( 83.74%) 0.9151*Cl 3 s( 44.28%)p 1.24( 54.99%)d 0.02( 0.73%) 0.0000 0.0006 -0.6654 0.0090 -0.0003 0.0001 0.6733 -0.0218 0.0000 0.2175 -0.0074 0.0000 -0.2206 -0.0048 -0.0208 0.0699 0.0216 -0.0299 -0.0249 2. (1.92027) BD ( 1)Al 1 -Cl 4 ( 17.24%) 0.4153*Al 1 s( 20.73%)p 2.72( 56.39%)d 1.10( 22.88%) 0.0000 -0.0013 0.4552 -0.0070 -0.0065 -0.0003 -0.6719 0.0174 -0.0012 0.3329 0.0193 -0.0001 -0.0309 -0.0035 -0.3943 0.0642 -0.1585 0.2054 -0.0443 ( 82.76%) 0.9097*Cl 4 s( 18.93%)p 4.27( 80.91%)d 0.01( 0.16%) 0.0000 0.0000 0.4351 0.0000 -0.0017 0.0001 0.7117 -0.0192 0.0000 -0.5495 0.0136 0.0000 0.0031 -0.0002 -0.0328 0.0007 -0.0005 0.0118 -0.0197 3. (1.92037) BD ( 1)Al 1 -Cl 5 ( 17.27%) 0.4156*Al 1 s( 20.80%)p 2.71( 56.34%)d 1.10( 22.85%) 0.0000 -0.0014 0.4560 -0.0050 -0.0062 -0.0010 -0.3382 0.0245 0.0008 -0.6695 -0.0049 -0.0001 -0.0149 -0.0027 0.3048 -0.0545 0.1565 -0.3247 -0.0526 ( 82.73%) 0.9095*Cl 5 s( 18.92%)p 4.28( 80.92%)d 0.01( 0.16%) 0.0000 0.0000 0.4350 0.0000 -0.0017 0.0000 0.2429 -0.0073 0.0001 0.8656 -0.0224 0.0000 -0.0199 0.0004 0.0207 -0.0003 -0.0007 -0.0281 -0.0197 4. (1.96330) BD ( 1)Al 1 -Br 6 ( 18.55%) 0.4306*Al 1 s( 29.94%)p 2.31( 69.02%)d 0.03( 1.03%) 0.0001 0.0000 -0.5471 -0.0109 0.0002 -0.0009 -0.4003 -0.0303 -0.0003 -0.1451 -0.0101 -0.0012 -0.7127 -0.0033 -0.0356 -0.0544 -0.0205 -0.0460 -0.0597 ( 81.45%) 0.9025*Br 6 s( 44.44%)p 1.23( 54.64%)d 0.02( 0.91%) 0.0000 0.0001 0.0010 -0.6666 0.0016 0.0034 0.0004 0.0000 0.0000 0.0002 0.6664 -0.0140 0.0000 0.0001 0.2239 -0.0046 0.0000 0.0000 0.2280 -0.0010 -0.0002 -0.0227 -0.0003 -0.0744 -0.0001 -0.0263 -0.0003 -0.0285 0.0005 -0.0395 5. (1.84989) BD ( 2)Al 1 -Br 6 ( 5.13%) 0.2266*Al 1 s( 0.00%)p 1.00( 44.27%)d 1.26( 55.73%) 0.0000 -0.0001 0.0004 0.0016 0.0002 -0.0013 -0.2083 0.0247 0.0038 0.6267 -0.0764 -0.0001 -0.0109 0.0016 0.5227 -0.1209 0.3322 -0.3988 -0.0087 ( 94.87%) 0.9740*Br 6 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0003 -0.3113 0.0016 0.0001 0.0009 0.9419 -0.0046 0.0000 0.0000 -0.0146 0.0003 -0.0009 0.0009 -0.0002 0.0393 0.0005 -0.1185 0.0006 0.0016 0.0000 0.0029 6. (1.97207) BD ( 1)Al 2 -Cl 3 ( 16.02%) 0.4003*Al 2 s( 28.44%)p 2.45( 69.80%)d 0.06( 1.77%) -0.0001 0.0002 0.5329 -0.0053 0.0173 -0.0008 -0.4263 -0.0110 -0.0003 -0.1549 -0.0031 -0.0002 -0.7011 0.0242 0.0542 0.0729 0.0275 0.0718 0.0593 ( 83.98%) 0.9164*Cl 3 s( 45.77%)p 1.17( 53.50%)d 0.02( 0.73%) 0.0000 -0.0006 0.6764 -0.0090 0.0004 0.0001 0.6624 -0.0212 0.0000 0.2209 -0.0069 0.0000 0.2166 0.0055 0.0223 0.0690 0.0240 0.0280 0.0263 7. (1.96454) BD ( 1)Al 2 -Br 6 ( 18.33%) 0.4281*Al 2 s( 30.04%)p 2.30( 68.98%)d 0.03( 0.98%) -0.0001 0.0002 0.5480 0.0077 0.0005 -0.0009 -0.4174 -0.0312 -0.0003 -0.1291 -0.0100 0.0011 0.7056 0.0038 0.0314 -0.0536 -0.0153 0.0460 0.0598 ( 81.67%) 0.9037*Br 6 s( 46.02%)p 1.15( 53.07%)d 0.02( 0.91%) 0.0000 -0.0001 -0.0010 0.6784 -0.0013 -0.0037 -0.0002 0.0000 0.0000 0.0002 0.6671 -0.0135 0.0000 0.0001 0.2174 -0.0044 0.0000 0.0000 -0.1956 0.0001 0.0002 0.0225 -0.0002 -0.0757 -0.0001 -0.0234 0.0003 0.0323 -0.0005 0.0353 8. (1.97385) BD ( 1)Al 2 -Br 7 ( 22.72%) 0.4767*Al 2 s( 20.58%)p 3.78( 77.81%)d 0.08( 1.61%) 0.0000 0.0014 -0.4536 -0.0023 0.0041 -0.0006 -0.7297 0.0298 -0.0004 0.4943 -0.0180 0.0001 0.0031 0.0048 0.1191 0.0006 0.0060 0.0043 0.0432 ( 77.28%) 0.8791*Br 7 s( 16.00%)p 5.24( 83.82%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 -0.3999 -0.0038 0.0060 0.0005 0.0001 0.0000 -0.0001 0.7224 0.0155 0.0000 0.0000 -0.5614 -0.0109 0.0000 0.0000 0.0300 0.0007 0.0000 0.0346 0.0000 -0.0011 0.0000 0.0006 0.0000 -0.0136 0.0000 0.0199 9. (1.97807) BD ( 1)Al 2 -Cl 8 ( 20.38%) 0.4514*Al 2 s( 20.69%)p 3.75( 77.50%)d 0.09( 1.81%) 0.0000 0.0012 -0.4548 0.0074 0.0075 -0.0007 -0.2829 0.0183 0.0000 -0.8324 0.0347 0.0001 0.0245 0.0024 -0.0345 0.0051 0.0010 0.1190 0.0518 ( 79.62%) 0.8923*Cl 8 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0000 0.0000 -0.4441 0.0003 0.0016 0.0000 0.2409 -0.0074 0.0001 0.8617 -0.0222 0.0000 0.0056 -0.0001 -0.0207 0.0000 0.0002 0.0280 0.0197 10. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99418) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 -0.0014 0.0001 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0001 12. (1.99769) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 -1.0000 0.0015 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0008 0.0002 -0.0005 0.0009 0.0002 13. (1.99912) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 -1.0000 0.0016 -0.0003 0.0000 0.0000 0.0000 0.0027 -0.0006 0.0016 -0.0020 0.0000 14. (1.99889) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0010 0.0000 0.0000 0.0001 0.0000 0.0001 0.0001 15. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99460) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0015 -0.0001 0.0000 0.0004 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 -0.0002 -0.0001 17. (1.99774) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 1.0000 -0.0014 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0002 0.0002 18. (1.99929) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0006 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 19. (1.99893) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0009 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 20. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99909) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 22. (1.99967) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99974) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 24. (1.99940) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99988) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99988) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99996) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (2.00000) CR ( 1)Br 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99987) CR ( 2)Br 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99834) CR ( 3)Br 6 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 38. (1.99991) CR ( 4)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99928) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99997) CR ( 6)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99937) CR ( 7)Br 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 42. (1.99989) CR ( 8)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99854) CR ( 9)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 44. (1.99975) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 -0.0005 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 45. (1.99960) CR (11)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99983) CR (12)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 47. (1.99978) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -1.0000 0.0000 0.0000 0.0001 48. (1.99971) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 49. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99995) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99980) CR ( 3)Br 7 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99995) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99997) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99999) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99993) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 61. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 62. (1.99997) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 63. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99987) CR ( 2)Cl 8 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99999) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99996) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (1.93608) LP ( 1)Cl 3 s( 9.83%)p 9.12( 89.67%)d 0.05( 0.50%) 0.0000 0.0005 0.3121 0.0303 -0.0008 0.0000 0.0002 0.0004 0.0000 -0.0166 -0.0001 -0.0007 -0.9466 -0.0194 -0.0049 0.0001 -0.0023 -0.0067 -0.0703 69. (1.80830) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 0.0000 0.0000 0.0005 0.0001 0.0000 -0.0003 -0.3106 -0.0025 0.0010 0.9463 0.0075 0.0000 -0.0165 -0.0002 -0.0013 -0.0274 0.0834 -0.0008 -0.0027 70. (1.99497) LP ( 1)Cl 4 s( 81.03%)p 0.23( 18.97%)d 0.00( 0.01%) 0.0000 -0.0001 0.9001 -0.0004 0.0006 -0.0001 -0.3387 0.0062 0.0000 0.2731 -0.0039 0.0000 -0.0183 -0.0001 0.0064 -0.0005 0.0003 -0.0020 0.0042 71. (1.95225) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.94%)d 2.74( 0.04%) 0.0000 0.0000 0.0126 0.0015 0.0000 0.0000 0.1394 0.0013 0.0000 0.1960 0.0016 0.0000 0.9703 0.0108 0.0021 0.0174 -0.0108 0.0047 0.0003 72. (1.94761) LP ( 3)Cl 4 s( 0.02%)p99.99( 99.94%)d 3.01( 0.05%) 0.0000 -0.0001 0.0117 -0.0047 0.0005 0.0000 -0.5982 -0.0056 0.0000 -0.7641 -0.0062 0.0000 0.2401 0.0023 -0.0080 0.0041 -0.0031 -0.0196 0.0015 73. (1.99497) LP ( 1)Cl 5 s( 81.04%)p 0.23( 18.96%)d 0.00( 0.01%) 0.0000 -0.0001 0.9002 -0.0004 0.0006 0.0000 -0.1076 0.0026 -0.0001 -0.4218 0.0068 0.0000 -0.0070 -0.0003 -0.0037 -0.0001 -0.0002 0.0056 0.0042 74. (1.95238) LP ( 2)Cl 5 s( 0.02%)p99.99( 99.94%)d 2.78( 0.04%) 0.0000 0.0000 0.0126 0.0015 0.0000 0.0000 0.2123 0.0018 0.0000 -0.0435 -0.0001 0.0000 0.9759 0.0109 0.0038 0.0074 0.0192 0.0026 -0.0005 75. (1.94763) LP ( 3)Cl 5 s( 0.02%)p99.99( 99.94%)d 2.75( 0.05%) 0.0000 -0.0001 0.0123 -0.0046 0.0005 0.0000 -0.9400 -0.0083 0.0000 0.2625 0.0016 0.0000 0.2160 0.0021 -0.0165 0.0017 0.0043 -0.0134 0.0013 76. (1.92060) LP ( 1)Br 6 s( 9.24%)p 9.73( 89.89%)d 0.09( 0.87%) 0.0000 0.0001 0.0013 0.3037 0.0062 0.0124 0.0007 0.0000 0.0000 0.0000 -0.0274 -0.0007 0.0000 0.0000 0.0056 0.0001 -0.0001 0.0009 0.9475 0.0198 -0.0004 0.0009 0.0000 0.0043 0.0000 -0.0010 -0.0006 0.0008 0.0008 -0.0934 77. (1.99460) LP ( 1)Br 7 s( 83.97%)p 0.19( 16.03%)d 0.00( 0.00%) 0.0000 -0.0001 0.0001 0.9163 -0.0017 0.0019 0.0002 0.0000 0.0000 -0.0001 0.3137 0.0038 0.0000 0.0001 -0.2487 -0.0019 0.0000 0.0000 -0.0030 0.0003 0.0000 0.0038 0.0000 0.0003 0.0000 -0.0002 0.0000 -0.0008 0.0000 0.0028 78. (1.94683) LP ( 2)Br 7 s( 0.02%)p99.99( 99.88%)d 5.42( 0.10%) 0.0000 0.0000 0.0000 0.0135 0.0020 0.0003 0.0000 0.0000 0.0000 0.0000 -0.1637 0.0014 0.0000 0.0000 -0.1684 0.0009 0.0001 0.0000 0.9714 -0.0082 0.0000 0.0020 0.0002 -0.0264 -0.0001 0.0163 0.0000 0.0069 0.0000 -0.0015 79. (1.94138) LP ( 3)Br 7 s( 0.01%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 0.0000 0.0001 0.0069 -0.0069 0.0002 -0.0002 0.0000 0.0000 -0.0001 0.5927 -0.0046 0.0000 0.0000 0.7702 -0.0043 0.0000 0.0000 0.2333 -0.0017 0.0001 -0.0127 0.0000 -0.0068 0.0000 0.0037 0.0002 -0.0279 0.0000 0.0022 80. (1.99463) LP ( 1)Cl 8 s( 80.23%)p 0.25( 19.76%)d 0.00( 0.01%) 0.0000 -0.0001 0.8957 -0.0004 0.0006 0.0000 0.1114 -0.0028 0.0001 0.4300 -0.0069 0.0000 -0.0147 -0.0002 -0.0040 0.0002 0.0004 0.0059 0.0044 81. (1.95109) LP ( 2)Cl 8 s( 0.02%)p99.99( 99.94%)d 2.45( 0.04%) 0.0000 0.0000 0.0134 0.0014 -0.0001 0.0000 -0.2346 -0.0021 0.0000 0.0662 0.0004 0.0000 0.9695 0.0109 0.0040 -0.0074 -0.0190 0.0032 -0.0001 82. (1.94601) LP ( 3)Cl 8 s( 0.01%)p99.99( 99.94%)d 3.26( 0.05%) 0.0000 -0.0001 0.0112 -0.0045 0.0005 0.0000 0.9348 0.0081 0.0000 -0.2571 -0.0016 0.0000 0.2436 0.0024 -0.0164 -0.0017 -0.0049 -0.0132 0.0014 83. (0.02585) RY*( 1)Al 1 s( 2.26%)p 1.51( 3.41%)d41.72( 94.32%) 0.0000 0.0000 -0.0014 0.1487 -0.0224 0.0000 0.0788 0.1520 0.0000 0.0278 0.0495 0.0000 -0.0307 -0.0259 -0.4990 0.0538 -0.0180 -0.6917 0.4610 84. (0.02370) RY*( 2)Al 1 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0004 0.0044 -0.0018 0.0000 0.0243 0.0044 0.0000 -0.0582 0.0080 0.0000 -0.0006 -0.0021 -0.3666 -0.2748 0.8602 0.2143 -0.0142 85. (0.01896) RY*( 3)Al 1 s( 1.31%)p 8.78( 11.49%)d66.62( 87.20%) 0.0000 0.0000 -0.0174 -0.0606 0.0954 0.0000 -0.1446 -0.1825 0.0000 -0.0478 -0.0524 0.0000 0.0390 0.2327 0.2044 -0.2834 -0.0580 0.2865 0.8151 86. (0.00868) RY*( 4)Al 1 s( 0.06%)p99.99( 33.91%)d99.99( 66.03%) 0.0000 0.0000 -0.0036 0.0159 0.0169 0.0000 0.0415 0.0269 0.0000 0.0149 0.0138 0.0000 0.0746 0.5751 -0.1378 -0.6776 -0.2381 -0.1656 -0.3133 87. (0.00255) RY*( 5)Al 1 s( 0.02%)p99.99( 99.46%)d29.82( 0.52%) 0.0000 0.0000 0.0005 0.0114 0.0067 0.0000 -0.0113 -0.3287 0.0000 0.0387 0.9406 0.0000 -0.0002 -0.0171 0.0500 -0.0122 0.0241 -0.0444 -0.0074 88. (0.00105) RY*( 6)Al 1 s( 48.37%)p 0.87( 41.95%)d 0.20( 9.69%) 0.0000 0.0000 -0.0325 0.6791 0.1464 0.0000 -0.0468 0.5348 0.0000 -0.0159 0.1856 0.0000 -0.0212 0.3101 0.1433 0.1871 0.0678 0.1884 0.0353 89. (0.00065) RY*( 7)Al 1 s( 3.09%)p19.78( 61.20%)d11.54( 35.70%) 0.0000 0.0000 -0.0134 0.1753 0.0048 0.0000 -0.0185 0.3226 0.0000 -0.0054 0.0967 0.0000 0.0441 -0.7045 0.0522 -0.5592 -0.1819 0.0849 0.0358 90. (0.00040) RY*( 8)Al 1 s( 48.86%)p 1.01( 49.32%)d 0.04( 1.82%) 0.0000 0.0000 0.0320 0.6192 0.3227 0.0000 0.0073 -0.6449 0.0000 0.0017 -0.2388 0.0000 0.0119 -0.1420 -0.0506 -0.0504 -0.0216 -0.0605 -0.0946 91. (0.00010) RY*( 9)Al 1 s( 96.24%)p 0.03( 3.02%)d 0.01( 0.74%) 92. (0.04673) RY*( 1)Al 2 s( 0.01%)p99.99( 1.99%)d99.99( 97.99%) 0.0000 0.0000 0.0019 0.0106 0.0055 0.0000 -0.0350 0.0310 0.0000 0.1301 -0.0286 0.0000 -0.0021 0.0025 -0.7912 0.0274 -0.0261 0.5929 0.0322 93. (0.02542) RY*( 2)Al 2 s( 3.09%)p 2.03( 6.27%)d29.34( 90.64%) 0.0000 0.0000 -0.0065 0.1745 -0.0203 0.0000 -0.0910 -0.1987 0.0000 -0.0303 -0.0888 0.0000 -0.0370 -0.0693 -0.5171 -0.1069 -0.0338 -0.7018 0.3659 94. (0.01950) RY*( 3)Al 2 s( 1.28%)p10.43( 13.35%)d66.69( 85.37%) 0.0000 0.0000 -0.0174 -0.0782 0.0799 0.0000 0.1273 0.1740 0.0000 0.0455 0.0920 0.0000 0.0372 0.2741 0.1636 0.2788 -0.0040 0.1515 0.8522 95. (0.01784) RY*( 4)Al 2 s( 0.02%)p12.69( 0.28%)d99.99( 99.69%) 0.0000 0.0000 0.0014 0.0110 -0.0100 0.0000 -0.0178 -0.0219 0.0000 -0.0074 -0.0301 0.0000 -0.0037 0.0325 0.0086 0.2866 -0.9513 -0.0388 -0.0905 96. (0.00932) RY*( 5)Al 2 s( 0.18%)p99.99( 39.97%)d99.99( 59.85%) 0.0000 0.0000 -0.0066 0.0393 0.0141 0.0000 -0.0451 -0.0687 0.0000 -0.0169 -0.0398 0.0000 0.0657 0.6219 -0.1417 0.6179 0.2477 -0.1902 -0.3148 97. (0.00322) RY*( 6)Al 2 s( 0.62%)p99.99( 98.53%)d 1.38( 0.85%) 0.0000 0.0000 -0.0055 0.0778 0.0092 0.0000 0.0271 0.2345 0.0000 -0.0350 -0.9634 0.0000 0.0002 0.0119 0.0698 -0.0108 0.0181 0.0413 0.0391 98. (0.00100) RY*( 7)Al 2 s( 43.10%)p 0.97( 41.62%)d 0.35( 15.28%) 0.0000 0.0000 -0.0323 0.6333 0.1699 0.0000 0.0466 -0.5589 0.0000 0.0236 -0.0526 0.0000 -0.0255 0.3125 0.1639 -0.2519 -0.0603 0.2343 0.0628 99. (0.00058) RY*( 8)Al 2 s( 0.08%)p99.99( 63.69%)d99.99( 36.23%) 0.0000 0.0000 0.0260 0.0098 0.0014 0.0000 -0.0218 0.5198 0.0000 -0.0104 0.1238 0.0000 -0.0417 0.5908 -0.0803 -0.5605 -0.1520 -0.1064 -0.0856 100. (0.00045) RY*( 9)Al 2 s( 53.26%)p 0.75( 39.96%)d 0.13( 6.79%) 0.0000 0.0000 0.0296 0.7138 0.1491 0.0000 -0.0045 0.5331 0.0000 0.0042 0.1791 0.0000 0.0222 -0.2877 -0.0016 0.2439 0.0594 -0.0412 -0.0560 101. (0.00010) RY*(10)Al 2 s( 98.62%)p 0.00( 0.25%)d 0.01( 1.14%) 102. (0.01915) RY*( 1)Cl 3 s( 0.83%)p28.00( 23.36%)d90.85( 75.80%) 0.0000 0.0000 0.0032 0.0902 0.0142 0.0000 -0.0004 -0.0027 0.0000 0.0002 0.0008 0.0000 0.0562 0.4801 0.0896 0.0145 -0.0120 0.1341 -0.8554 103. (0.00666) RY*( 2)Cl 3 s( 0.00%)p 1.00( 53.08%)d 0.88( 46.92%) 0.0000 0.0000 -0.0003 0.0047 0.0012 0.0000 -0.0178 -0.2257 0.0000 0.0516 0.6905 0.0000 -0.0003 -0.0099 0.0246 0.2216 -0.6476 0.0024 0.0121 104. (0.00301) RY*( 3)Cl 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 0.0000 0.0000 0.0011 0.0014 -0.0012 0.0000 0.0015 0.0149 0.0000 0.0021 0.0077 0.0000 0.0004 -0.0038 -0.8156 0.0084 -0.0227 0.5778 0.0036 105. (0.00133) RY*( 4)Cl 3 s( 1.10%)p 2.30( 2.53%)d87.76( 96.37%) 0.0000 0.0000 -0.0471 -0.0638 0.0685 0.0000 -0.0065 -0.0298 0.0000 -0.0019 -0.0219 0.0000 -0.0478 0.1470 0.5467 0.0515 0.0305 0.7730 0.2526 106. (0.00065) RY*( 5)Cl 3 s( 0.00%)p 1.00( 76.74%)d 0.30( 23.26%) 0.0000 0.0000 0.0029 0.0013 0.0006 0.0000 -0.0732 -0.7174 0.0000 0.0021 -0.4973 0.0000 0.0014 0.0007 -0.0390 0.4633 -0.1212 -0.0412 0.0015 107. (0.00062) RY*( 6)Cl 3 s( 0.40%)p99.99( 47.02%)d99.99( 52.58%) 0.0000 0.0000 0.0000 0.0627 0.0073 0.0000 -0.0159 -0.4379 0.0000 -0.0723 0.5175 0.0000 0.0059 -0.0719 -0.0165 0.0633 0.7209 0.0084 -0.0409 108. (0.00038) RY*( 7)Cl 3 s( 0.18%)p99.99( 25.21%)d99.99( 74.61%) 0.0000 0.0000 0.0008 0.0408 0.0128 0.0000 -0.0730 0.4904 0.0000 -0.0139 0.0505 0.0000 0.0046 -0.0588 -0.0018 0.8455 0.1738 -0.0215 -0.0213 109. (0.00024) RY*( 8)Cl 3 s( 74.98%)p 0.27( 20.22%)d 0.06( 4.81%) 0.0000 0.0000 -0.0028 0.8519 0.1547 0.0000 0.0061 0.0057 0.0000 0.0077 -0.0619 0.0000 0.0432 -0.4431 0.0919 -0.0584 -0.0726 0.1243 -0.1244 110. (0.00010) RY*( 9)Cl 3 s( 24.11%)p 2.23( 53.67%)d 0.92( 22.22%) 111. (0.00003) RY*(10)Cl 3 s( 98.52%)p 0.01( 0.75%)d 0.01( 0.73%) 112. (0.00047) RY*( 1)Cl 4 s( 47.63%)p 0.80( 38.34%)d 0.29( 14.03%) 0.0000 0.0000 0.0058 0.6892 0.0358 0.0000 0.0163 0.5895 0.0000 -0.0238 -0.1746 0.0000 0.0007 0.0672 0.2967 -0.0661 0.0327 0.0467 0.2113 113. (0.00017) RY*( 2)Cl 4 s( 8.81%)p 3.56( 31.34%)d 6.80( 59.85%) 0.0000 0.0000 -0.0023 0.2963 -0.0158 0.0000 -0.0168 -0.3568 0.0000 -0.0024 -0.0939 0.0000 -0.0041 -0.4207 0.0561 0.3742 -0.1752 0.6516 0.0102 114. (0.00013) RY*( 3)Cl 4 s( 4.00%)p15.42( 61.67%)d 8.58( 34.33%) 0.0000 0.0000 -0.0022 0.1957 -0.0414 0.0000 -0.0131 -0.3959 0.0000 0.0024 -0.0849 0.0000 0.0016 0.6727 -0.0149 -0.3717 0.2265 0.3911 -0.0260 115. (0.00007) RY*( 4)Cl 4 s( 37.18%)p 0.45( 16.63%)d 1.24( 46.18%) 116. (0.00002) RY*( 5)Cl 4 s( 5.22%)p 3.05( 15.93%)d15.10( 78.85%) 117. (0.00002) RY*( 6)Cl 4 s( 0.99%)p31.26( 31.08%)d68.32( 67.92%) 118. (0.00002) RY*( 7)Cl 4 s( 1.57%)p57.05( 89.56%)d 5.65( 8.87%) 119. (0.00001) RY*( 8)Cl 4 s( 0.03%)p99.99( 8.26%)d99.99( 91.71%) 120. (0.00000) RY*( 9)Cl 4 s( 94.35%)p 0.03( 2.65%)d 0.03( 3.00%) 121. (0.00000) RY*(10)Cl 4 s( 0.21%)p22.60( 4.79%)d99.99( 95.00%) 122. (0.00046) RY*( 1)Cl 5 s( 45.59%)p 0.88( 40.15%)d 0.31( 14.26%) 0.0000 0.0000 0.0059 0.6743 0.0347 0.0000 -0.0011 0.3788 0.0000 0.0291 0.5036 0.0000 -0.0002 0.0601 -0.0356 -0.0339 -0.0482 0.2999 0.2190 123. (0.00017) RY*( 2)Cl 5 s( 5.68%)p 6.08( 34.54%)d10.52( 59.77%) 0.0000 0.0000 -0.0018 0.2383 -0.0029 0.0000 -0.0136 -0.2600 0.0000 -0.0055 -0.1084 0.0000 -0.0042 -0.5156 0.5658 0.2016 0.4290 0.2300 0.0106 124. (0.00013) RY*( 3)Cl 5 s( 3.52%)p15.32( 53.87%)d12.11( 42.61%) 0.0000 0.0000 -0.0023 0.1840 -0.0363 0.0000 -0.0118 -0.3952 0.0000 -0.0089 -0.1408 0.0000 0.0014 0.6021 0.5012 -0.1486 -0.3446 0.1840 0.0132 125. (0.00006) RY*( 4)Cl 5 s( 42.20%)p 0.45( 19.16%)d 0.92( 38.64%) 126. (0.00002) RY*( 5)Cl 5 s( 1.56%)p58.65( 91.34%)d 4.56( 7.11%) 127. (0.00001) RY*( 6)Cl 5 s( 0.69%)p 6.42( 4.42%)d99.99( 94.89%) 128. (0.00001) RY*( 7)Cl 5 s( 1.57%)p21.72( 34.05%)d41.08( 64.39%) 129. (0.00002) RY*( 8)Cl 5 s( 5.09%)p 3.74( 19.04%)d14.90( 75.86%) 130. (0.00000) RY*( 9)Cl 5 s( 94.11%)p 0.03( 2.44%)d 0.04( 3.45%) 131. (0.00001) RY*(10)Cl 5 s( 0.01%)p 1.00( 1.23%)d80.44( 98.77%) 132. (0.02143) RY*( 1)Br 6 s( 0.42%)p21.13( 8.96%)d99.99( 90.62%) 0.0000 0.0000 0.0000 -0.0249 0.0601 -0.0022 -0.0021 -0.0004 0.0000 0.0000 -0.0025 -0.0038 0.0000 0.0000 0.0022 0.0065 0.0000 0.0000 0.0954 0.2835 0.0000 0.0290 0.0000 -0.0337 0.0000 0.0247 0.0000 0.0215 0.0000 0.9503 133. (0.00705) RY*( 2)Br 6 s( 0.00%)p 1.00( 31.24%)d 2.20( 68.75%) 0.0000 0.0000 0.0000 0.0000 0.0018 0.0004 0.0002 -0.0002 0.0000 0.0000 -0.0347 -0.1693 0.0000 0.0000 0.1013 0.5218 0.0000 0.0000 -0.0027 -0.0079 0.0000 -0.0039 0.0000 -0.2700 0.0000 0.7833 0.0000 -0.0097 0.0000 -0.0317 134. (0.00377) RY*( 3)Br 6 s( 0.08%)p 0.36( 0.03%)d99.99( 99.89%) 0.0000 0.0000 0.0000 -0.0040 0.0245 -0.0106 0.0068 -0.0021 0.0000 0.0000 -0.0047 -0.0100 0.0000 0.0000 -0.0023 0.0011 0.0000 0.0000 0.0000 -0.0122 0.0000 0.8473 0.0000 -0.0532 0.0000 -0.0242 0.0000 -0.5267 0.0000 -0.0133 135. (0.00287) RY*( 4)Br 6 s( 9.75%)p 0.75( 7.29%)d 8.51( 82.96%) 0.0000 0.0000 0.0000 -0.0455 0.2675 -0.1524 0.0252 -0.0028 0.0000 0.0000 -0.0072 0.0246 0.0000 0.0000 -0.0008 -0.0145 0.0000 0.0000 0.0219 -0.2674 0.0000 0.4682 0.0000 -0.0500 0.0000 0.0075 0.0000 0.7793 0.0000 0.0255 136. (0.00116) RY*( 5)Br 6 s( 0.05%)p99.99( 33.89%)d99.99( 66.06%) 0.0000 0.0000 0.0000 0.0015 0.0112 0.0189 -0.0037 -0.0015 0.0000 0.0000 -0.0972 -0.5462 0.0000 0.0000 -0.0341 -0.1671 0.0000 0.0000 -0.0048 0.0447 0.0000 -0.0530 0.0000 -0.7636 0.0000 -0.2708 0.0000 0.0152 0.0000 -0.0335 137. (0.00106) RY*( 6)Br 6 s( 0.06%)p99.99( 70.30%)d99.99( 29.65%) 0.0000 0.0000 0.0000 -0.0013 0.0198 0.0113 -0.0077 0.0004 0.0000 0.0000 0.0193 -0.1983 0.0000 0.0000 -0.0614 0.8117 0.0000 0.0000 -0.0006 0.0243 0.0000 0.0117 0.0000 0.1513 0.0000 -0.5219 0.0000 0.0330 0.0000 0.0032 138. (0.00045) RY*( 7)Br 6 s( 16.31%)p 3.40( 55.44%)d 1.73( 28.26%) 0.0000 0.0000 0.0000 0.0088 0.3941 -0.0858 -0.0169 0.0009 0.0000 0.0000 -0.0403 0.7204 0.0000 0.0000 -0.0100 0.1769 0.0000 0.0000 -0.0080 0.0487 0.0000 -0.1107 0.0000 -0.4866 0.0000 -0.1346 0.0000 -0.1158 0.0000 -0.0448 139. (0.00036) RY*( 8)Br 6 s( 75.01%)p 0.17( 12.75%)d 0.16( 12.24%) 0.0000 0.0000 0.0000 0.0122 0.8541 -0.1218 -0.0739 0.0085 0.0000 0.0000 0.0220 -0.3331 0.0000 0.0000 0.0063 -0.0950 0.0000 0.0000 -0.0162 0.0820 0.0000 -0.1251 0.0000 0.2529 0.0000 0.0721 0.0000 -0.1836 0.0000 -0.0625 140. (0.00021) RY*( 9)Br 6 s( 15.74%)p 4.34( 68.25%)d 1.02( 16.01%) 0.0000 0.0000 0.0000 -0.0153 0.0319 0.3777 -0.1161 0.0069 0.0000 0.0000 0.0038 0.0457 0.0000 0.0000 0.0032 -0.0170 0.0000 0.0000 -0.0427 0.8236 0.0000 0.1730 0.0000 0.0226 0.0000 0.0304 0.0000 0.2535 0.0000 -0.2539 141. (0.00003) RY*(10)Br 6 s( 83.64%)p 0.18( 15.16%)d 0.01( 1.20%) 142. (0.00000) RY*(11)Br 6 s( 99.41%)p 0.01( 0.51%)d 0.00( 0.07%) 143. (0.00000) RY*(12)Br 6 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.02%) 144. (0.00052) RY*( 1)Br 7 s( 48.19%)p 0.53( 25.32%)d 0.55( 26.49%) 0.0000 0.0000 0.0000 0.0058 0.6744 0.1646 0.0053 0.0022 0.0000 0.0000 -0.0056 0.4794 0.0000 0.0000 0.0272 -0.1493 0.0000 0.0000 -0.0002 -0.0181 0.0000 0.3667 0.0000 0.0086 0.0000 -0.0152 0.0000 0.2589 0.0000 0.2511 145. (0.00010) RY*( 2)Br 7 s( 38.21%)p 1.34( 51.23%)d 0.28( 10.55%) 0.0000 0.0000 0.0000 -0.0049 0.5686 -0.2386 0.0435 0.0038 0.0000 0.0000 0.0236 -0.7033 0.0000 0.0000 -0.0088 0.1187 0.0000 0.0000 -0.0047 -0.0539 0.0000 -0.0889 0.0000 -0.1607 0.0000 0.0291 0.0000 0.2528 0.0000 -0.0840 146. (0.00011) RY*( 3)Br 7 s( 30.82%)p 0.18( 5.44%)d 2.07( 63.74%) 0.0000 0.0000 0.0000 -0.0088 -0.0071 0.5516 -0.0594 -0.0173 0.0000 0.0000 0.0245 0.0944 0.0000 0.0000 -0.0083 0.0281 0.0000 0.0000 -0.0013 0.2099 0.0000 -0.5691 0.0000 -0.0822 0.0000 0.0321 0.0000 0.5200 0.0000 -0.1879 147. (0.00008) RY*( 4)Br 7 s( 21.09%)p 0.68( 14.38%)d 3.06( 64.53%) 148. (0.00004) RY*( 5)Br 7 s( 1.64%)p 2.55( 4.18%)d57.42( 94.18%) 149. (0.00005) RY*( 6)Br 7 s( 5.45%)p13.54( 73.74%)d 3.82( 20.81%) 150. (0.00003) RY*( 7)Br 7 s( 0.36%)p 1.53( 0.55%)d99.99( 99.10%) 151. (0.00003) RY*( 8)Br 7 s( 1.08%)p90.30( 97.87%)d 0.97( 1.05%) 152. (0.00002) RY*( 9)Br 7 s( 25.53%)p 0.73( 18.71%)d 2.18( 55.76%) 153. (0.00000) RY*(10)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 154. (0.00001) RY*(11)Br 7 s( 28.60%)p 0.29( 8.41%)d 2.20( 62.99%) 155. (0.00000) RY*(12)Br 7 s( 99.06%)p 0.01( 0.54%)d 0.00( 0.40%) 156. (0.00055) RY*( 1)Cl 8 s( 58.14%)p 0.48( 28.13%)d 0.24( 13.73%) 0.0000 0.0000 0.0053 0.7621 0.0233 0.0000 0.0031 -0.3294 0.0000 -0.0258 -0.4120 0.0000 0.0003 0.0482 0.0267 0.0218 0.0506 0.2999 0.2089 157. (0.00020) RY*( 2)Cl 8 s( 3.15%)p16.42( 51.74%)d14.31( 45.10%) 0.0000 0.0000 -0.0020 0.1775 -0.0034 0.0000 0.0113 0.2361 0.0000 0.0074 0.1516 0.0000 -0.0022 -0.6622 0.4620 -0.1796 -0.4214 0.1667 0.0006 158. (0.00016) RY*( 3)Cl 8 s( 5.34%)p10.59( 56.58%)d 7.13( 38.08%) 0.0000 0.0000 -0.0036 0.2289 -0.0316 0.0000 0.0138 0.4376 0.0000 0.0151 0.2825 0.0000 -0.0011 0.5423 0.5549 0.0459 0.2316 0.1285 -0.0239 159. (0.00007) RY*( 4)Cl 8 s( 31.79%)p 0.47( 14.81%)d 1.68( 53.39%) 160. (0.00003) RY*( 5)Cl 8 s( 0.62%)p37.06( 23.04%)d99.99( 76.34%) 161. (0.00002) RY*( 6)Cl 8 s( 1.28%)p68.79( 88.13%)d 8.27( 10.59%) 162. (0.00002) RY*( 7)Cl 8 s( 4.95%)p 4.28( 21.17%)d14.92( 73.88%) 163. (0.00000) RY*( 8)Cl 8 s( 0.04%)p99.99( 8.86%)d99.99( 91.10%) 164. (0.00000) RY*( 9)Cl 8 s( 93.63%)p 0.02( 1.84%)d 0.05( 4.53%) 165. (0.00000) RY*(10)Cl 8 s( 1.06%)p 5.62( 5.95%)d87.88( 93.00%) 166. (0.09692) BD*( 1)Al 1 -Cl 3 ( 83.74%) 0.9151*Al 1 s( 28.32%)p 2.46( 69.80%)d 0.07( 1.88%) 0.0001 0.0000 -0.5319 -0.0012 -0.0193 -0.0009 -0.4454 -0.0102 -0.0003 -0.1369 -0.0039 0.0003 0.6930 -0.0226 -0.0562 0.0767 0.0232 -0.0783 -0.0555 ( 16.26%) -0.4032*Cl 3 s( 44.28%)p 1.24( 54.99%)d 0.02( 0.73%) 0.0000 0.0006 -0.6654 0.0090 -0.0003 0.0001 0.6733 -0.0218 0.0000 0.2175 -0.0074 0.0000 -0.2206 -0.0048 -0.0208 0.0699 0.0216 -0.0299 -0.0249 167. (0.08737) BD*( 1)Al 1 -Cl 4 ( 82.76%) 0.9097*Al 1 s( 20.73%)p 2.72( 56.39%)d 1.10( 22.88%) 0.0000 -0.0013 0.4552 -0.0070 -0.0065 -0.0003 -0.6719 0.0174 -0.0012 0.3329 0.0193 -0.0001 -0.0309 -0.0035 -0.3943 0.0642 -0.1585 0.2054 -0.0443 ( 17.24%) -0.4153*Cl 4 s( 18.93%)p 4.27( 80.91%)d 0.01( 0.16%) 0.0000 0.0000 0.4351 0.0000 -0.0017 0.0001 0.7117 -0.0192 0.0000 -0.5495 0.0136 0.0000 0.0031 -0.0002 -0.0328 0.0007 -0.0005 0.0118 -0.0197 168. (0.08669) BD*( 1)Al 1 -Cl 5 ( 82.73%) 0.9095*Al 1 s( 20.80%)p 2.71( 56.34%)d 1.10( 22.85%) 0.0000 -0.0014 0.4560 -0.0050 -0.0062 -0.0010 -0.3382 0.0245 0.0008 -0.6695 -0.0049 -0.0001 -0.0149 -0.0027 0.3048 -0.0545 0.1565 -0.3247 -0.0526 ( 17.27%) -0.4156*Cl 5 s( 18.92%)p 4.28( 80.92%)d 0.01( 0.16%) 0.0000 0.0000 0.4350 0.0000 -0.0017 0.0000 0.2429 -0.0073 0.0001 0.8656 -0.0224 0.0000 -0.0199 0.0004 0.0207 -0.0003 -0.0007 -0.0281 -0.0197 169. (0.08964) BD*( 1)Al 1 -Br 6 ( 81.45%) 0.9025*Al 1 s( 29.94%)p 2.31( 69.02%)d 0.03( 1.03%) 0.0001 0.0000 -0.5471 -0.0109 0.0002 -0.0009 -0.4003 -0.0303 -0.0003 -0.1451 -0.0101 -0.0012 -0.7127 -0.0033 -0.0356 -0.0544 -0.0205 -0.0460 -0.0597 ( 18.55%) -0.4306*Br 6 s( 44.44%)p 1.23( 54.64%)d 0.02( 0.91%) 0.0000 0.0001 0.0010 -0.6666 0.0016 0.0034 0.0004 0.0000 0.0000 0.0002 0.6664 -0.0140 0.0000 0.0001 0.2239 -0.0046 0.0000 0.0000 0.2280 -0.0010 -0.0002 -0.0227 -0.0003 -0.0744 -0.0001 -0.0263 -0.0003 -0.0285 0.0005 -0.0395 170. (0.17100) BD*( 2)Al 1 -Br 6 ( 94.87%) 0.9740*Al 1 s( 0.00%)p 1.00( 44.27%)d 1.26( 55.73%) 0.0000 -0.0001 0.0004 0.0016 0.0002 -0.0013 -0.2083 0.0247 0.0038 0.6267 -0.0764 -0.0001 -0.0109 0.0016 0.5227 -0.1209 0.3322 -0.3988 -0.0087 ( 5.13%) -0.2266*Br 6 s( 0.00%)p 1.00( 98.44%)d 0.02( 1.56%) 0.0000 0.0000 0.0000 0.0001 -0.0001 0.0001 -0.0001 0.0000 0.0000 -0.0003 -0.3113 0.0016 0.0001 0.0009 0.9419 -0.0046 0.0000 0.0000 -0.0146 0.0003 -0.0009 0.0009 -0.0002 0.0393 0.0005 -0.1185 0.0006 0.0016 0.0000 0.0029 171. (0.10335) BD*( 1)Al 2 -Cl 3 ( 83.98%) 0.9164*Al 2 s( 28.44%)p 2.45( 69.80%)d 0.06( 1.77%) -0.0001 0.0002 0.5329 -0.0053 0.0173 -0.0008 -0.4263 -0.0110 -0.0003 -0.1549 -0.0031 -0.0002 -0.7011 0.0242 0.0542 0.0729 0.0275 0.0718 0.0593 ( 16.02%) -0.4003*Cl 3 s( 45.77%)p 1.17( 53.50%)d 0.02( 0.73%) 0.0000 -0.0006 0.6764 -0.0090 0.0004 0.0001 0.6624 -0.0212 0.0000 0.2209 -0.0069 0.0000 0.2166 0.0055 0.0223 0.0690 0.0240 0.0280 0.0263 172. (0.09577) BD*( 1)Al 2 -Br 6 ( 81.67%) 0.9037*Al 2 s( 30.04%)p 2.30( 68.98%)d 0.03( 0.98%) -0.0001 0.0002 0.5480 0.0077 0.0005 -0.0009 -0.4174 -0.0312 -0.0003 -0.1291 -0.0100 0.0011 0.7056 0.0038 0.0314 -0.0536 -0.0153 0.0460 0.0598 ( 18.33%) -0.4281*Br 6 s( 46.02%)p 1.15( 53.07%)d 0.02( 0.91%) 0.0000 -0.0001 -0.0010 0.6784 -0.0013 -0.0037 -0.0002 0.0000 0.0000 0.0002 0.6671 -0.0135 0.0000 0.0001 0.2174 -0.0044 0.0000 0.0000 -0.1956 0.0001 0.0002 0.0225 -0.0002 -0.0757 -0.0001 -0.0234 0.0003 0.0323 -0.0005 0.0353 173. (0.13574) BD*( 1)Al 2 -Br 7 ( 77.28%) 0.8791*Al 2 s( 20.58%)p 3.78( 77.81%)d 0.08( 1.61%) 0.0000 0.0014 -0.4536 -0.0023 0.0041 -0.0006 -0.7297 0.0298 -0.0004 0.4943 -0.0180 0.0001 0.0031 0.0048 0.1191 0.0006 0.0060 0.0043 0.0432 ( 22.72%) -0.4767*Br 7 s( 16.00%)p 5.24( 83.82%)d 0.01( 0.18%) 0.0000 0.0000 0.0000 -0.3999 -0.0038 0.0060 0.0005 0.0001 0.0000 -0.0001 0.7224 0.0155 0.0000 0.0000 -0.5614 -0.0109 0.0000 0.0000 0.0300 0.0007 0.0000 0.0346 0.0000 -0.0011 0.0000 0.0006 0.0000 -0.0136 0.0000 0.0199 174. (0.13858) BD*( 1)Al 2 -Cl 8 ( 79.62%) 0.8923*Al 2 s( 20.69%)p 3.75( 77.50%)d 0.09( 1.81%) 0.0000 0.0012 -0.4548 0.0074 0.0075 -0.0007 -0.2829 0.0183 0.0000 -0.8324 0.0347 0.0001 0.0245 0.0024 -0.0345 0.0051 0.0010 0.1190 0.0518 ( 20.38%) -0.4514*Cl 8 s( 19.73%)p 4.06( 80.11%)d 0.01( 0.16%) 0.0000 0.0000 -0.4441 0.0003 0.0016 0.0000 0.2409 -0.0074 0.0001 0.8617 -0.0222 0.0000 0.0056 -0.0001 -0.0207 0.0000 0.0002 0.0280 0.0197 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 134.5 17.5 144.5 17.2 10.1 71.8 197.9 26.3 2. BD ( 1)Al 1 -Cl 4 91.0 143.6 92.7 151.8 8.4 89.8 322.3 1.6 3. BD ( 1)Al 1 -Cl 5 89.6 253.1 91.4 245.0 8.3 91.3 74.4 1.5 4. BD ( 1)Al 1 -Br 6 44.5 19.3 32.6 19.8 11.9 108.2 198.6 27.3 5. BD ( 2)Al 1 -Br 6 44.5 19.3 90.9 108.5 90.1 90.8 108.3 90.1 6. BD ( 1)Al 2 -Cl 3 135.5 199.3 145.5 199.9 10.0 71.8 18.5 27.3 7. BD ( 1)Al 2 -Br 6 45.5 197.5 33.5 197.2 12.0 105.9 18.1 28.6 8. BD ( 1)Al 2 -Br 7 89.0 323.6 90.5 325.8 2.7 91.9 142.2 1.6 9. BD ( 1)Al 2 -Cl 8 90.4 73.1 91.8 71.6 2.1 90.4 254.5 1.6 68. LP ( 1)Cl 3 -- -- 179.0 272.0 -- -- -- -- 69. LP ( 2)Cl 3 -- -- 91.0 108.2 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 13.9 54.6 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 76.1 231.9 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 12.5 348.5 -- -- -- -- 75. LP ( 3)Cl 5 -- -- 77.5 164.4 -- -- -- -- 76. LP ( 1)Br 6 -- -- 1.7 168.6 -- -- -- -- 78. LP ( 2)Br 7 -- -- 13.6 225.9 -- -- -- -- 79. LP ( 3)Br 7 -- -- 76.5 52.5 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 14.1 164.3 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 75.9 344.7 -- -- -- -- 170. BD*( 2)Al 1 -Br 6 44.5 19.3 90.9 108.5 90.1 90.8 108.3 90.1 171. BD*( 1)Al 2 -Cl 3 135.5 199.3 145.5 199.9 10.0 71.8 18.5 27.3 173. BD*( 1)Al 2 -Br 7 89.0 323.6 90.5 325.8 2.7 91.9 142.2 1.6 174. BD*( 1)Al 2 -Cl 8 90.4 73.1 91.8 71.6 2.1 90.4 254.5 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 85. RY*( 3)Al 1 1.57 1.94 0.049 1. BD ( 1)Al 1 -Cl 3 / 94. RY*( 3)Al 2 2.12 1.90 0.057 1. BD ( 1)Al 1 -Cl 3 /166. BD*( 1)Al 1 -Cl 3 1.77 1.53 0.047 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Br 6 1.37 1.50 0.041 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 9.13 1.51 0.107 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Br 6 5.97 1.48 0.085 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 3.30 1.30 0.060 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 3.11 1.33 0.059 2. BD ( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 0.58 1.28 0.025 2. BD ( 1)Al 1 -Cl 4 /133. RY*( 2)Br 6 0.54 0.90 0.020 2. BD ( 1)Al 1 -Cl 4 /137. RY*( 6)Br 6 0.74 1.18 0.027 2. BD ( 1)Al 1 -Cl 4 /166. BD*( 1)Al 1 -Cl 3 1.71 0.84 0.034 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 4 0.85 0.75 0.023 2. BD ( 1)Al 1 -Cl 4 /168. BD*( 1)Al 1 -Cl 5 10.83 0.75 0.080 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Br 6 1.71 0.81 0.033 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 2)Al 1 -Br 6 35.36 0.83 0.157 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 3 0.84 0.82 0.024 2. BD ( 1)Al 1 -Cl 4 /172. BD*( 1)Al 2 -Br 6 0.97 0.79 0.025 3. BD ( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 0.57 1.28 0.025 3. BD ( 1)Al 1 -Cl 5 /107. RY*( 6)Cl 3 0.51 1.32 0.024 3. BD ( 1)Al 1 -Cl 5 /133. RY*( 2)Br 6 0.50 0.90 0.019 3. BD ( 1)Al 1 -Cl 5 /137. RY*( 6)Br 6 0.82 1.18 0.028 3. BD ( 1)Al 1 -Cl 5 /166. BD*( 1)Al 1 -Cl 3 1.71 0.84 0.034 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 4 10.86 0.75 0.081 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 5 0.86 0.75 0.023 3. BD ( 1)Al 1 -Cl 5 /169. BD*( 1)Al 1 -Br 6 1.69 0.81 0.033 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 2)Al 1 -Br 6 35.27 0.83 0.156 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 3 0.86 0.82 0.024 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Br 6 0.99 0.79 0.025 4. BD ( 1)Al 1 -Br 6 / 85. RY*( 3)Al 1 0.65 2.12 0.033 4. BD ( 1)Al 1 -Br 6 / 86. RY*( 4)Al 1 1.02 2.36 0.044 4. BD ( 1)Al 1 -Br 6 / 94. RY*( 3)Al 2 0.90 2.08 0.039 4. BD ( 1)Al 1 -Br 6 / 96. RY*( 5)Al 2 1.50 2.32 0.053 4. BD ( 1)Al 1 -Br 6 /166. BD*( 1)Al 1 -Cl 3 3.19 1.71 0.067 4. BD ( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Br 6 2.37 1.68 0.057 4. BD ( 1)Al 1 -Br 6 /171. BD*( 1)Al 2 -Cl 3 10.74 1.69 0.122 4. BD ( 1)Al 1 -Br 6 /172. BD*( 1)Al 2 -Br 6 10.05 1.66 0.117 4. BD ( 1)Al 1 -Br 6 /173. BD*( 1)Al 2 -Br 7 4.82 1.48 0.077 4. BD ( 1)Al 1 -Br 6 /174. BD*( 1)Al 2 -Cl 8 4.57 1.51 0.076 5. BD ( 2)Al 1 -Br 6 / 92. RY*( 1)Al 2 9.19 1.05 0.090 5. BD ( 2)Al 1 -Br 6 / 95. RY*( 4)Al 2 3.25 1.03 0.053 5. BD ( 2)Al 1 -Br 6 /103. RY*( 2)Cl 3 1.37 0.95 0.033 5. BD ( 2)Al 1 -Br 6 /133. RY*( 2)Br 6 0.91 0.88 0.026 5. BD ( 2)Al 1 -Br 6 /134. RY*( 3)Br 6 1.09 1.07 0.032 5. BD ( 2)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 4 12.81 0.73 0.088 5. BD ( 2)Al 1 -Br 6 /168. BD*( 1)Al 1 -Cl 5 12.86 0.73 0.088 5. BD ( 2)Al 1 -Br 6 /173. BD*( 1)Al 2 -Br 7 21.80 0.59 0.102 5. BD ( 2)Al 1 -Br 6 /174. BD*( 1)Al 2 -Cl 8 22.18 0.62 0.105 6. BD ( 1)Al 2 -Cl 3 / 85. RY*( 3)Al 1 2.13 1.95 0.058 6. BD ( 1)Al 2 -Cl 3 / 94. RY*( 3)Al 2 1.51 1.91 0.048 6. BD ( 1)Al 2 -Cl 3 /166. BD*( 1)Al 1 -Cl 3 9.33 1.54 0.109 6. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 4 3.18 1.45 0.062 6. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 5 3.10 1.45 0.061 6. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Br 6 5.58 1.51 0.083 6. BD ( 1)Al 2 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.74 1.53 0.047 6. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Br 6 1.41 1.49 0.042 7. BD ( 1)Al 2 -Br 6 / 85. RY*( 3)Al 1 0.95 2.14 0.040 7. BD ( 1)Al 2 -Br 6 / 86. RY*( 4)Al 1 1.36 2.38 0.051 7. BD ( 1)Al 2 -Br 6 / 94. RY*( 3)Al 2 0.57 2.10 0.031 7. BD ( 1)Al 2 -Br 6 / 96. RY*( 5)Al 2 1.13 2.34 0.046 7. BD ( 1)Al 2 -Br 6 /166. BD*( 1)Al 1 -Cl 3 9.95 1.73 0.119 7. BD ( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 4 4.63 1.64 0.079 7. BD ( 1)Al 2 -Br 6 /168. BD*( 1)Al 1 -Cl 5 4.57 1.64 0.078 7. BD ( 1)Al 2 -Br 6 /169. BD*( 1)Al 1 -Br 6 10.38 1.70 0.120 7. BD ( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 3.30 1.71 0.068 7. BD ( 1)Al 2 -Br 6 /172. BD*( 1)Al 2 -Br 6 2.21 1.68 0.055 8. BD ( 1)Al 2 -Br 7 / 93. RY*( 2)Al 2 0.91 1.31 0.031 8. BD ( 1)Al 2 -Br 7 /102. RY*( 1)Cl 3 0.53 1.15 0.022 8. BD ( 1)Al 2 -Br 7 /166. BD*( 1)Al 1 -Cl 3 0.78 0.83 0.023 8. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 6 0.95 0.80 0.025 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.84 0.81 0.035 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Br 6 1.72 0.78 0.033 8. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Cl 8 0.64 0.63 0.018 9. BD ( 1)Al 2 -Cl 8 / 93. RY*( 2)Al 2 0.75 1.36 0.028 9. BD ( 1)Al 2 -Cl 8 /166. BD*( 1)Al 1 -Cl 3 0.63 0.88 0.021 9. BD ( 1)Al 2 -Cl 8 /169. BD*( 1)Al 1 -Br 6 0.76 0.85 0.023 9. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 1.75 0.86 0.035 9. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 6 1.70 0.83 0.034 9. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Br 7 0.60 0.65 0.018 10. CR ( 1)Al 1 /167. BD*( 1)Al 1 -Cl 4 0.56 55.69 0.162 10. CR ( 1)Al 1 /168. BD*( 1)Al 1 -Cl 5 0.56 55.69 0.162 10. CR ( 1)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.86 55.76 0.200 10. CR ( 1)Al 1 /172. BD*( 1)Al 2 -Br 6 0.84 55.73 0.198 11. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Cl 4 5.15 5.02 0.147 11. CR ( 2)Al 1 /168. BD*( 1)Al 1 -Cl 5 5.15 5.02 0.146 11. CR ( 2)Al 1 /169. BD*( 1)Al 1 -Br 6 1.93 5.08 0.090 11. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 4.89 5.09 0.144 11. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 6 5.22 5.06 0.148 12. CR ( 3)Al 1 /166. BD*( 1)Al 1 -Cl 3 0.60 3.14 0.040 12. CR ( 3)Al 1 /167. BD*( 1)Al 1 -Cl 4 1.05 3.05 0.052 12. CR ( 3)Al 1 /168. BD*( 1)Al 1 -Cl 5 0.56 3.05 0.038 12. CR ( 3)Al 1 /169. BD*( 1)Al 1 -Br 6 1.20 3.10 0.056 13. CR ( 4)Al 1 /168. BD*( 1)Al 1 -Cl 5 0.51 3.04 0.036 13. CR ( 4)Al 1 /170. BD*( 2)Al 1 -Br 6 1.87 3.12 0.071 14. CR ( 5)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.59 3.12 0.039 14. CR ( 5)Al 1 /172. BD*( 1)Al 2 -Br 6 0.54 3.08 0.037 15. CR ( 1)Al 2 /166. BD*( 1)Al 1 -Cl 3 0.77 55.79 0.190 15. CR ( 1)Al 2 /169. BD*( 1)Al 1 -Br 6 0.75 55.76 0.187 16. CR ( 2)Al 2 /166. BD*( 1)Al 1 -Cl 3 4.36 5.11 0.136 16. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 6 4.63 5.07 0.140 16. CR ( 2)Al 2 /172. BD*( 1)Al 2 -Br 6 1.68 5.05 0.084 16. CR ( 2)Al 2 /173. BD*( 1)Al 2 -Br 7 4.44 4.88 0.136 16. CR ( 2)Al 2 /174. BD*( 1)Al 2 -Cl 8 4.41 4.90 0.136 17. CR ( 3)Al 2 /171. BD*( 1)Al 2 -Cl 3 0.56 3.12 0.038 17. CR ( 3)Al 2 /172. BD*( 1)Al 2 -Br 6 1.19 3.08 0.055 17. CR ( 3)Al 2 /173. BD*( 1)Al 2 -Br 7 1.23 2.91 0.055 18. CR ( 4)Al 2 /174. BD*( 1)Al 2 -Cl 8 1.18 2.93 0.054 19. CR ( 5)Al 2 /166. BD*( 1)Al 1 -Cl 3 0.59 3.13 0.039 19. CR ( 5)Al 2 /169. BD*( 1)Al 1 -Br 6 0.52 3.10 0.037 21. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.74 11.08 0.081 21. CR ( 2)Cl 3 / 85. RY*( 3)Al 1 2.43 11.05 0.147 21. CR ( 2)Cl 3 / 93. RY*( 2)Al 2 1.04 11.12 0.096 21. CR ( 2)Cl 3 / 94. RY*( 3)Al 2 2.20 11.01 0.140 21. CR ( 2)Cl 3 /105. RY*( 4)Cl 3 1.52 11.03 0.116 21. CR ( 2)Cl 3 /166. BD*( 1)Al 1 -Cl 3 1.45 10.64 0.114 21. CR ( 2)Cl 3 /169. BD*( 1)Al 1 -Br 6 0.92 10.61 0.090 21. CR ( 2)Cl 3 /171. BD*( 1)Al 2 -Cl 3 1.30 10.62 0.108 21. CR ( 2)Cl 3 /172. BD*( 1)Al 2 -Br 6 0.94 10.59 0.091 24. CR ( 5)Cl 3 /166. BD*( 1)Al 1 -Cl 3 0.56 7.63 0.060 24. CR ( 5)Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.54 7.61 0.059 26. CR ( 2)Cl 4 /170. BD*( 2)Al 1 -Br 6 2.86 10.45 0.161 31. CR ( 2)Cl 5 /170. BD*( 2)Al 1 -Br 6 2.85 10.45 0.161 36. CR ( 2)Br 6 / 86. RY*( 4)Al 1 0.52 68.42 0.168 36. CR ( 2)Br 6 / 88. RY*( 6)Al 1 1.13 68.05 0.247 36. CR ( 2)Br 6 / 96. RY*( 5)Al 2 0.62 68.38 0.184 36. CR ( 2)Br 6 / 98. RY*( 7)Al 2 1.21 68.05 0.257 36. CR ( 2)Br 6 /135. RY*( 4)Br 6 0.61 68.32 0.182 36. CR ( 2)Br 6 /166. BD*( 1)Al 1 -Cl 3 1.10 67.77 0.250 36. CR ( 2)Br 6 /169. BD*( 1)Al 1 -Br 6 0.97 67.74 0.234 36. CR ( 2)Br 6 /171. BD*( 1)Al 2 -Cl 3 1.16 67.76 0.257 36. CR ( 2)Br 6 /172. BD*( 1)Al 2 -Br 6 0.93 67.72 0.230 37. CR ( 3)Br 6 / 85. RY*( 3)Al 1 0.72 9.47 0.074 37. CR ( 3)Br 6 / 86. RY*( 4)Al 1 1.85 9.71 0.120 37. CR ( 3)Br 6 / 94. RY*( 3)Al 2 0.54 9.43 0.064 37. CR ( 3)Br 6 / 96. RY*( 5)Al 2 1.95 9.67 0.123 37. CR ( 3)Br 6 /135. RY*( 4)Br 6 2.35 9.60 0.134 37. CR ( 3)Br 6 /166. BD*( 1)Al 1 -Cl 3 2.04 9.06 0.124 37. CR ( 3)Br 6 /167. BD*( 1)Al 1 -Cl 4 1.09 8.97 0.090 37. CR ( 3)Br 6 /168. BD*( 1)Al 1 -Cl 5 1.07 8.97 0.089 37. CR ( 3)Br 6 /169. BD*( 1)Al 1 -Br 6 2.52 9.03 0.138 37. CR ( 3)Br 6 /171. BD*( 1)Al 2 -Cl 3 2.11 9.04 0.127 37. CR ( 3)Br 6 /172. BD*( 1)Al 2 -Br 6 2.13 9.01 0.127 37. CR ( 3)Br 6 /173. BD*( 1)Al 2 -Br 7 1.02 8.83 0.088 37. CR ( 3)Br 6 /174. BD*( 1)Al 2 -Cl 8 0.96 8.85 0.085 38. CR ( 4)Br 6 / 86. RY*( 4)Al 1 0.75 57.47 0.186 38. CR ( 4)Br 6 / 96. RY*( 5)Al 2 0.81 57.43 0.193 38. CR ( 4)Br 6 /138. RY*( 7)Br 6 0.51 57.80 0.153 41. CR ( 7)Br 6 /168. BD*( 1)Al 1 -Cl 5 0.66 6.86 0.061 41. CR ( 7)Br 6 /173. BD*( 1)Al 2 -Br 7 0.51 6.72 0.054 41. CR ( 7)Br 6 /174. BD*( 1)Al 2 -Cl 8 0.90 6.75 0.072 42. CR ( 8)Br 6 /139. RY*( 8)Br 6 1.38 58.08 0.253 43. CR ( 9)Br 6 /166. BD*( 1)Al 1 -Cl 3 1.33 6.96 0.088 43. CR ( 9)Br 6 /169. BD*( 1)Al 1 -Br 6 1.63 6.93 0.097 43. CR ( 9)Br 6 /171. BD*( 1)Al 2 -Cl 3 1.29 6.95 0.087 43. CR ( 9)Br 6 /172. BD*( 1)Al 2 -Br 6 1.53 6.91 0.094 50. CR ( 2)Br 7 / 97. RY*( 6)Al 2 0.83 58.21 0.196 50. CR ( 2)Br 7 /100. RY*( 9)Al 2 0.75 58.62 0.187 51. CR ( 3)Br 7 /100. RY*( 9)Al 2 0.79 19.04 0.110 68. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 6.04 1.42 0.083 68. LP ( 1)Cl 3 / 93. RY*( 2)Al 2 6.00 1.45 0.084 68. LP ( 1)Cl 3 /102. RY*( 1)Cl 3 1.47 1.29 0.039 68. LP ( 1)Cl 3 /132. RY*( 1)Br 6 2.17 1.14 0.045 68. LP ( 1)Cl 3 /167. BD*( 1)Al 1 -Cl 4 0.90 0.88 0.025 68. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 5 0.93 0.88 0.026 68. LP ( 1)Cl 3 /169. BD*( 1)Al 1 -Br 6 4.38 0.94 0.058 68. LP ( 1)Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.52 0.95 0.020 68. LP ( 1)Cl 3 /172. BD*( 1)Al 2 -Br 6 4.13 0.92 0.055 68. LP ( 1)Cl 3 /173. BD*( 1)Al 2 -Br 7 0.90 0.74 0.024 68. LP ( 1)Cl 3 /174. BD*( 1)Al 2 -Cl 8 0.88 0.77 0.024 69. LP ( 2)Cl 3 / 84. RY*( 2)Al 1 8.53 1.00 0.086 69. LP ( 2)Cl 3 / 92. RY*( 1)Al 2 8.64 1.04 0.088 69. LP ( 2)Cl 3 / 95. RY*( 4)Al 2 3.19 1.01 0.053 69. LP ( 2)Cl 3 /103. RY*( 2)Cl 3 2.82 0.93 0.048 69. LP ( 2)Cl 3 /107. RY*( 6)Cl 3 1.46 1.29 0.041 69. LP ( 2)Cl 3 /167. BD*( 1)Al 1 -Cl 4 5.91 0.72 0.060 69. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 5 5.98 0.72 0.060 69. LP ( 2)Cl 3 /170. BD*( 2)Al 1 -Br 6 23.90 0.80 0.124 69. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 18.14 0.57 0.092 69. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Cl 8 18.40 0.60 0.095 70. LP ( 1)Cl 4 /170. BD*( 2)Al 1 -Br 6 4.64 1.15 0.068 71. LP ( 2)Cl 4 / 84. RY*( 2)Al 1 0.87 0.80 0.024 71. LP ( 2)Cl 4 /166. BD*( 1)Al 1 -Cl 3 2.65 0.61 0.036 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Br 6 5.38 0.58 0.050 72. LP ( 3)Cl 4 / 83. RY*( 1)Al 1 0.66 1.05 0.024 72. LP ( 3)Cl 4 /166. BD*( 1)Al 1 -Cl 3 3.48 0.61 0.042 72. LP ( 3)Cl 4 /168. BD*( 1)Al 1 -Cl 5 3.24 0.52 0.037 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Br 6 0.70 0.58 0.018 72. LP ( 3)Cl 4 /170. BD*( 2)Al 1 -Br 6 1.34 0.60 0.026 73. LP ( 1)Cl 5 /170. BD*( 2)Al 1 -Br 6 4.63 1.15 0.068 74. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 0.85 0.80 0.024 74. LP ( 2)Cl 5 /166. BD*( 1)Al 1 -Cl 3 2.69 0.61 0.037 74. LP ( 2)Cl 5 /169. BD*( 1)Al 1 -Br 6 5.36 0.58 0.050 75. LP ( 3)Cl 5 / 83. RY*( 1)Al 1 0.61 1.05 0.023 75. LP ( 3)Cl 5 /166. BD*( 1)Al 1 -Cl 3 3.43 0.61 0.041 75. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 4 3.25 0.52 0.037 75. LP ( 3)Cl 5 /169. BD*( 1)Al 1 -Br 6 0.73 0.58 0.018 75. LP ( 3)Cl 5 /170. BD*( 2)Al 1 -Br 6 1.33 0.60 0.026 76. LP ( 1)Br 6 / 83. RY*( 1)Al 1 3.90 1.44 0.068 76. LP ( 1)Br 6 / 86. RY*( 4)Al 1 0.50 1.65 0.026 76. LP ( 1)Br 6 / 93. RY*( 2)Al 2 3.30 1.48 0.063 76. LP ( 1)Br 6 / 94. RY*( 3)Al 2 0.83 1.37 0.031 76. LP ( 1)Br 6 / 96. RY*( 5)Al 2 0.58 1.61 0.028 76. LP ( 1)Br 6 /102. RY*( 1)Cl 3 2.07 1.32 0.047 76. LP ( 1)Br 6 /132. RY*( 1)Br 6 0.83 1.16 0.028 76. LP ( 1)Br 6 /135. RY*( 4)Br 6 1.03 1.54 0.036 76. LP ( 1)Br 6 /166. BD*( 1)Al 1 -Cl 3 5.45 1.00 0.066 76. LP ( 1)Br 6 /171. BD*( 1)Al 2 -Cl 3 4.97 0.98 0.063 78. LP ( 2)Br 7 / 95. RY*( 4)Al 2 1.04 0.80 0.026 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 2.71 0.57 0.036 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Br 6 5.59 0.54 0.049 79. LP ( 3)Br 7 / 93. RY*( 2)Al 2 0.59 1.07 0.023 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.59 0.57 0.041 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Br 6 0.78 0.53 0.018 79. LP ( 3)Br 7 /174. BD*( 1)Al 2 -Cl 8 5.65 0.38 0.042 81. LP ( 2)Cl 8 / 95. RY*( 4)Al 2 1.18 0.82 0.028 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Cl 3 2.82 0.59 0.037 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 6 5.59 0.56 0.051 82. LP ( 3)Cl 8 / 93. RY*( 2)Al 2 0.68 1.09 0.024 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Cl 3 3.55 0.59 0.041 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 6 0.77 0.56 0.019 82. LP ( 3)Cl 8 /173. BD*( 1)Al 2 -Br 7 5.90 0.38 0.043 170. BD*( 2)Al 1 -Br 6 / 84. RY*( 2)Al 1 1.06 0.20 0.041 170. BD*( 2)Al 1 -Br 6 / 95. RY*( 4)Al 2 0.67 0.21 0.035 170. BD*( 2)Al 1 -Br 6 /103. RY*( 2)Cl 3 11.76 0.13 0.117 170. BD*( 2)Al 1 -Br 6 /104. RY*( 3)Cl 3 0.81 0.54 0.063 170. BD*( 2)Al 1 -Br 6 /106. RY*( 5)Cl 3 0.99 0.11 0.032 170. BD*( 2)Al 1 -Br 6 /107. RY*( 6)Cl 3 1.63 0.49 0.086 170. BD*( 2)Al 1 -Br 6 /123. RY*( 2)Cl 5 0.53 0.45 0.047 170. BD*( 2)Al 1 -Br 6 /133. RY*( 2)Br 6 54.04 0.07 0.180 170. BD*( 2)Al 1 -Br 6 /134. RY*( 3)Br 6 8.80 0.25 0.142 170. BD*( 2)Al 1 -Br 6 /137. RY*( 6)Br 6 2.78 0.35 0.095 171. BD*( 1)Al 2 -Cl 3 / 88. RY*( 6)Al 1 0.50 0.30 0.048 171. BD*( 1)Al 2 -Cl 3 / 89. RY*( 7)Al 1 1.02 0.05 0.029 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 2)Al 2 6.11 0.50 0.194 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 3)Al 2 14.40 0.38 0.268 171. BD*( 1)Al 2 -Cl 3 / 96. RY*( 5)Al 2 1.43 0.63 0.112 171. BD*( 1)Al 2 -Cl 3 / 98. RY*( 7)Al 2 1.57 0.29 0.083 171. BD*( 1)Al 2 -Cl 3 /106. RY*( 5)Cl 3 2.95 0.12 0.074 171. BD*( 1)Al 2 -Cl 3 /108. RY*( 7)Cl 3 0.96 0.81 0.110 171. BD*( 1)Al 2 -Cl 3 /132. RY*( 1)Br 6 0.90 0.18 0.046 171. BD*( 1)Al 2 -Cl 3 /135. RY*( 4)Br 6 0.70 0.56 0.077 171. BD*( 1)Al 2 -Cl 3 /136. RY*( 5)Br 6 3.98 0.09 0.074 171. BD*( 1)Al 2 -Cl 3 /148. RY*( 5)Br 7 0.64 0.36 0.059 171. BD*( 1)Al 2 -Cl 3 /166. BD*( 1)Al 1 -Cl 3 33.42 0.02 0.067 173. BD*( 1)Al 2 -Br 7 / 92. RY*( 1)Al 2 1.91 0.46 0.088 173. BD*( 1)Al 2 -Br 7 / 94. RY*( 3)Al 2 1.28 0.60 0.089 173. BD*( 1)Al 2 -Br 7 / 97. RY*( 6)Al 2 0.74 0.10 0.029 173. BD*( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 0.70 0.21 0.032 173. BD*( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Cl 8 4.33 0.03 0.025 174. BD*( 1)Al 2 -Cl 8 / 92. RY*( 1)Al 2 3.33 0.44 0.112 174. BD*( 1)Al 2 -Cl 8 / 93. RY*( 2)Al 2 0.57 0.68 0.062 174. BD*( 1)Al 2 -Cl 8 / 94. RY*( 3)Al 2 1.65 0.57 0.098 174. BD*( 1)Al 2 -Cl 8 / 97. RY*( 6)Al 2 0.83 0.08 0.027 174. BD*( 1)Al 2 -Cl 8 /134. RY*( 3)Br 6 0.68 0.45 0.058 174. BD*( 1)Al 2 -Cl 8 /156. RY*( 1)Cl 8 1.01 0.59 0.083 174. BD*( 1)Al 2 -Cl 8 /162. RY*( 7)Cl 8 0.53 1.09 0.081 174. BD*( 1)Al 2 -Cl 8 /170. BD*( 2)Al 1 -Br 6 0.53 0.20 0.023 174. BD*( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 0.74 0.19 0.030 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97165 -1.24567 171(g),172(v),173(v),174(v) 94(v),166(g),85(g),169(g) 2. BD ( 1)Al 1 -Cl 4 1.92027 -0.55332 170(g),168(g),166(g),169(g) 172(v),167(g),171(v),137(v) 83(g),133(v) 3. BD ( 1)Al 1 -Cl 5 1.92037 -0.55351 170(g),167(g),166(g),169(g) 172(v),171(v),168(g),137(v) 83(g),107(v) 4. BD ( 1)Al 1 -Br 6 1.96330 -1.42650 171(v),172(g),173(v),174(v) 166(g),169(g),96(v),86(g) 94(v),85(g) 5. BD ( 2)Al 1 -Br 6 1.84989 -0.53904 174(v),173(v),168(g),167(g) 92(v),95(v),103(v),134(g) 133(g) 6. BD ( 1)Al 2 -Cl 3 1.97207 -1.25904 166(g),169(v),167(v),168(v) 85(v),171(g),94(g),172(g) 7. BD ( 1)Al 2 -Br 6 1.96454 -1.44612 169(g),166(v),167(v),168(v) 171(g),172(g),86(v),96(g) 85(v),94(g) 8. BD ( 1)Al 2 -Br 7 1.97385 -0.54738 171(g),172(g),169(v),93(g) 166(v),174(g),102(v) 9. BD ( 1)Al 2 -Cl 8 1.97807 -0.59674 171(g),172(g),169(v),93(g) 166(v),173(g) 10. CR ( 1)Al 1 2.00000 -55.49562 171(v),172(v),168(g),167(g) 11. CR ( 2)Al 1 1.99418 -4.82658 172(v),167(g),168(g),171(v) 169(g),173(r) 12. CR ( 3)Al 1 1.99769 -2.85116 169(g),167(g),166(g),168(g) 13. CR ( 4)Al 1 1.99912 -2.84615 170(g),168(g) 14. CR ( 5)Al 1 1.99889 -2.84867 171(v),172(v),169(g) 15. CR ( 1)Al 2 2.00000 -55.50435 166(v),169(v),174(g) 16. CR ( 2)Al 2 1.99460 -4.82102 169(v),173(g),174(g),166(v) 172(g) 17. CR ( 3)Al 2 1.99774 -2.85221 173(g),172(g),171(g) 18. CR ( 4)Al 2 1.99929 -2.84740 174(g) 19. CR ( 5)Al 2 1.99893 -2.84930 166(v),169(v) 20. CR ( 1)Cl 3 2.00000 -100.15264 21. CR ( 2)Cl 3 1.99909 -10.35356 85(v),94(v),166(g),105(g) 171(g),93(v),172(v),169(v) 83(v) 22. CR ( 3)Cl 3 1.99967 -7.34293 23. CR ( 4)Cl 3 1.99974 -7.34003 24. CR ( 5)Cl 3 1.99940 -7.34387 166(g),171(g),169(v) 25. CR ( 1)Cl 4 2.00000 -100.57882 26. CR ( 2)Cl 4 1.99988 -10.17488 170(v) 27. CR ( 3)Cl 4 1.99997 -7.21031 28. CR ( 4)Cl 4 1.99998 -7.20907 29. CR ( 5)Cl 4 1.99999 -7.20778 30. CR ( 1)Cl 5 2.00000 -100.57773 31. CR ( 2)Cl 5 1.99988 -10.17648 170(v) 32. CR ( 3)Cl 5 1.99999 -7.20826 33. CR ( 4)Cl 5 1.99996 -7.21153 34. CR ( 5)Cl 5 1.99999 -7.20798 35. CR ( 1)Br 6 2.00000 -476.41061 36. CR ( 2)Br 6 1.99987 -67.48907 171(v),98(v),166(v),88(v) 169(g),172(g),96(v),135(g) 86(v) 37. CR ( 3)Br 6 1.99834 -8.77388 169(g),135(g),172(g),171(v) 166(v),96(v),86(v),167(v) 168(v),173(v),174(v),85(v) 94(v) 38. CR ( 4)Br 6 1.99991 -56.53594 96(v),86(v),138(g) 39. CR ( 5)Br 6 1.99928 -6.67686 40. CR ( 6)Br 6 1.99997 -56.53536 41. CR ( 7)Br 6 1.99937 -6.67018 174(v),168(v),173(v),170(g) 42. CR ( 8)Br 6 1.99989 -56.53563 139(g) 43. CR ( 9)Br 6 1.99854 -6.67999 169(g),172(g),166(v),171(v) 44. CR ( 10)Br 6 1.99975 -2.83307 45. CR ( 11)Br 6 1.99960 -2.84756 46. CR ( 12)Br 6 1.99983 -2.83492 47. CR ( 13)Br 6 1.99978 -2.83349 48. CR ( 14)Br 6 1.99971 -2.84144 49. CR ( 1)Br 7 2.00000 -476.55806 50. CR ( 2)Br 7 1.99995 -58.05196 97(v),100(v) 51. CR ( 3)Br 7 1.99980 -18.46544 100(v) 52. CR ( 4)Br 7 1.99999 -54.76573 53. CR ( 5)Br 7 1.99995 -8.15154 54. CR ( 6)Br 7 1.99999 -54.76513 55. CR ( 7)Br 7 1.99997 -8.14995 56. CR ( 8)Br 7 2.00000 -54.76441 57. CR ( 9)Br 7 1.99999 -8.14833 58. CR ( 10)Br 7 1.99993 -2.64771 59. CR ( 11)Br 7 1.99999 -2.64605 60. CR ( 12)Br 7 1.99999 -2.64445 61. CR ( 13)Br 7 1.99998 -2.64770 62. CR ( 14)Br 7 1.99997 -2.64442 63. CR ( 1)Cl 8 2.00000 -100.59344 64. CR ( 2)Cl 8 1.99987 -10.15136 65. CR ( 3)Cl 8 1.99999 -7.20823 66. CR ( 4)Cl 8 1.99996 -7.21150 67. CR ( 5)Cl 8 1.99999 -7.20795 68. LP ( 1)Cl 3 1.93608 -0.68665 83(v),93(v),169(v),172(v) 132(r),102(g),168(v),173(v) 174(v),167(v),171(g) 69. LP ( 2)Cl 3 1.80830 -0.52051 170(v),174(v),173(v),92(v) 84(v),168(v),167(v),95(v) 103(g),107(g) 70. LP ( 1)Cl 4 1.99497 -0.87281 170(v) 71. LP ( 2)Cl 4 1.95225 -0.32730 169(v),166(v),84(v),170(v) 72. LP ( 3)Cl 4 1.94761 -0.32513 166(v),168(v),170(v),169(v) 83(v) 73. LP ( 1)Cl 5 1.99497 -0.87298 170(v) 74. LP ( 2)Cl 5 1.95238 -0.32746 169(v),166(v),84(v),170(v) 75. LP ( 3)Cl 5 1.94763 -0.32525 166(v),167(v),170(v),169(v) 83(v) 76. LP ( 1)Br 6 1.92060 -0.71321 166(v),171(v),83(v),93(v) 102(r),135(g),94(v),132(g) 96(v) 77. LP ( 1)Br 7 1.99460 -0.90046 78. LP ( 2)Br 7 1.94683 -0.30423 172(v),171(v),95(v) 79. LP ( 3)Br 7 1.94138 -0.30186 174(v),171(v),172(v),93(v) 80. LP ( 1)Cl 8 1.99463 -0.87408 81. LP ( 2)Cl 8 1.95109 -0.32724 172(v),171(v),95(v) 82. LP ( 3)Cl 8 1.94601 -0.32504 173(v),171(v),172(v),93(v) 83. RY*( 1)Al 1 0.02585 0.72897 84. RY*( 2)Al 1 0.02370 0.47631 85. RY*( 3)Al 1 0.01896 0.69389 86. RY*( 4)Al 1 0.00868 0.93242 87. RY*( 5)Al 1 0.00255 0.15188 88. RY*( 6)Al 1 0.00105 0.56554 89. RY*( 7)Al 1 0.00065 0.32170 90. RY*( 8)Al 1 0.00040 0.62465 91. RY*( 9)Al 1 0.00010 1.68756 92. RY*( 1)Al 2 0.04673 0.51546 93. RY*( 2)Al 2 0.02542 0.76390 94. RY*( 3)Al 2 0.01950 0.65217 95. RY*( 4)Al 2 0.01784 0.49155 96. RY*( 5)Al 2 0.00932 0.89293 97. RY*( 6)Al 2 0.00322 0.15526 98. RY*( 7)Al 2 0.00100 0.55649 99. RY*( 8)Al 2 0.00058 0.32440 100. RY*( 9)Al 2 0.00045 0.57176 101. RY*( 10)Al 2 0.00010 1.81589 102. RY*( 1)Cl 3 0.01915 0.60500 103. RY*( 2)Cl 3 0.00666 0.40670 104. RY*( 3)Cl 3 0.00301 0.81579 105. RY*( 4)Cl 3 0.00133 0.68081 106. RY*( 5)Cl 3 0.00065 0.38928 107. RY*( 6)Cl 3 0.00062 0.77026 108. RY*( 7)Cl 3 0.00038 1.08217 109. RY*( 8)Cl 3 0.00024 1.08001 110. RY*( 9)Cl 3 0.00010 0.74233 111. RY*( 10)Cl 3 0.00003 4.12456 112. RY*( 1)Cl 4 0.00047 0.62849 113. RY*( 2)Cl 4 0.00017 0.72938 114. RY*( 3)Cl 4 0.00013 0.60959 115. RY*( 4)Cl 4 0.00007 0.76396 116. RY*( 5)Cl 4 0.00002 1.20726 117. RY*( 6)Cl 4 0.00002 0.82275 118. RY*( 7)Cl 4 0.00002 0.58838 119. RY*( 8)Cl 4 0.00001 0.86731 120. RY*( 9)Cl 4 0.00000 4.12486 121. RY*( 10)Cl 4 0.00000 0.85618 122. RY*( 1)Cl 5 0.00046 0.62588 123. RY*( 2)Cl 5 0.00017 0.72533 124. RY*( 3)Cl 5 0.00013 0.64007 125. RY*( 4)Cl 5 0.00006 0.75462 126. RY*( 5)Cl 5 0.00002 0.57908 127. RY*( 6)Cl 5 0.00001 0.86836 128. RY*( 7)Cl 5 0.00001 0.83266 129. RY*( 8)Cl 5 0.00002 1.19808 130. RY*( 9)Cl 5 0.00000 4.11519 131. RY*( 10)Cl 5 0.00001 0.87010 132. RY*( 1)Br 6 0.02143 0.45125 133. RY*( 2)Br 6 0.00705 0.34471 134. RY*( 3)Br 6 0.00377 0.52978 135. RY*( 4)Br 6 0.00287 0.83100 136. RY*( 5)Br 6 0.00116 0.35660 137. RY*( 6)Br 6 0.00106 0.62855 138. RY*( 7)Br 6 0.00045 1.25922 139. RY*( 8)Br 6 0.00036 1.54716 140. RY*( 9)Br 6 0.00021 1.86830 141. RY*( 10)Br 6 0.00003 1.97742 142. RY*( 11)Br 6 0.00000 35.46280 143. RY*( 12)Br 6 0.00000 50.56813 144. RY*( 1)Br 7 0.00052 0.93891 145. RY*( 2)Br 7 0.00010 2.21011 146. RY*( 3)Br 7 0.00011 4.98825 147. RY*( 4)Br 7 0.00008 0.60890 148. RY*( 5)Br 7 0.00004 0.62323 149. RY*( 6)Br 7 0.00005 0.85328 150. RY*( 7)Br 7 0.00003 0.56843 151. RY*( 8)Br 7 0.00003 1.37054 152. RY*( 9)Br 7 0.00002 6.25151 153. RY*( 10)Br 7 0.00000 23.46127 154. RY*( 11)Br 7 0.00001 6.49349 155. RY*( 12)Br 7 0.00000 43.04648 156. RY*( 1)Cl 8 0.00055 0.67378 157. RY*( 2)Cl 8 0.00020 0.65780 158. RY*( 3)Cl 8 0.00016 0.62344 159. RY*( 4)Cl 8 0.00007 0.79317 160. RY*( 5)Cl 8 0.00003 0.85297 161. RY*( 6)Cl 8 0.00002 0.61376 162. RY*( 7)Cl 8 0.00002 1.17377 163. RY*( 8)Cl 8 0.00000 0.86926 164. RY*( 9)Cl 8 0.00000 4.10262 165. RY*( 10)Cl 8 0.00000 0.88867 166. BD*( 1)Al 1 -Cl 3 0.09692 0.28411 167. BD*( 1)Al 1 -Cl 4 0.08737 0.19495 168. BD*( 1)Al 1 -Cl 5 0.08669 0.19454 169. BD*( 1)Al 1 -Br 6 0.08964 0.25219 170. BD*( 2)Al 1 -Br 6 0.17100 0.27793 133(g),167(g),168(g),103(v) 134(g),137(g),107(v),106(v) 84(g),104(v),95(v),87(g) 123(v) 171. BD*( 1)Al 2 -Cl 3 0.10335 0.26734 166(g),94(g),169(v),172(g) 93(g),136(v),106(g),98(g) 96(g),89(v),108(g),132(v) 135(v),148(v) 172. BD*( 1)Al 2 -Br 6 0.09577 0.23251 173. BD*( 1)Al 2 -Br 7 0.13574 0.05414 174(g),92(g),94(g),97(g) 174. BD*( 1)Al 2 -Cl 8 0.13858 0.07994 92(g),173(g),94(g),156(g) 97(g),134(v),162(g) ------------------------------- Total Lewis 162.71444 ( 99.2161%) Valence non-Lewis 1.00506 ( 0.6128%) Rydberg non-Lewis 0.28050 ( 0.1710%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.988466221 -0.720911497 0.000654805 2 13 0.721186240 0.989883490 -0.001295896 3 17 -0.829704759 0.829167444 0.000092693 4 17 0.009278194 0.011837831 -0.020312647 5 17 0.009445707 0.011977892 0.020360080 6 35 1.102330000 -1.102270348 -0.000039731 7 35 -0.011789719 -0.009821684 0.020009712 8 17 -0.012279443 -0.009863128 -0.019469017 ------------------------------------------------------------------- Cartesian Forces: Max 1.102330000 RMS 0.532500739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.011362788 RMS 0.313127265 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 --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16679 Eigenvalues --- 1.20884 2.55649 2.61278 RFO step: Lambda=-1.16283535D+00 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04640249 RMS(Int)= 0.00086331 Iteration 2 RMS(Cart)= 0.00117852 RMS(Int)= 0.00049769 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00049769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.78799 0.00000 0.09094 0.09033 3.00653 R2 4.23299 -0.02521 0.00000 -0.00865 -0.00865 4.22434 R3 4.23299 -0.02537 0.00000 -0.00871 -0.00871 4.22428 R4 2.91631 1.01126 0.00000 0.18429 0.18488 3.10119 R5 2.91628 0.78821 0.00000 0.09099 0.09038 3.00666 R6 2.91621 1.01136 0.00000 0.18429 0.18488 3.10108 R7 4.51645 -0.02516 0.00000 -0.00920 -0.00920 4.50724 R8 4.23299 -0.02493 0.00000 -0.00856 -0.00856 4.22443 A1 1.99129 -0.02205 0.00000 -0.00710 -0.00712 1.98417 A2 1.99112 -0.02213 0.00000 -0.00713 -0.00715 1.98397 A3 1.57082 0.08191 0.00000 0.02668 0.02667 1.59749 A4 1.91132 0.00328 0.00000 0.00066 0.00060 1.91192 A5 1.99085 -0.01653 0.00000 -0.00520 -0.00520 1.98565 A6 1.99117 -0.01666 0.00000 -0.00525 -0.00524 1.98593 A7 1.57083 0.08179 0.00000 0.02667 0.02665 1.59749 A8 1.99094 -0.02161 0.00000 -0.00696 -0.00697 1.98397 A9 1.99107 -0.02274 0.00000 -0.00734 -0.00735 1.98372 A10 1.99091 -0.01717 0.00000 -0.00543 -0.00542 1.98549 A11 1.99130 -0.01756 0.00000 -0.00556 -0.00555 1.98575 A12 1.91148 0.00473 0.00000 0.00114 0.00108 1.91256 A13 1.57077 -0.00532 0.00000 0.00532 0.00347 1.57424 A14 1.57076 -0.15839 0.00000 -0.05868 -0.05679 1.51397 D1 2.03373 0.01761 0.00000 0.00596 0.00591 2.03965 D2 -2.03440 -0.01729 0.00000 -0.00585 -0.00580 -2.04021 D3 -0.00017 0.00007 0.00000 0.00002 0.00002 -0.00015 D4 0.00017 -0.00009 0.00000 -0.00003 -0.00003 0.00015 D5 -2.03413 -0.01265 0.00000 -0.00425 -0.00424 -2.03837 D6 2.03436 0.01239 0.00000 0.00416 0.00415 2.03850 D7 0.00017 -0.00007 0.00000 -0.00002 -0.00002 0.00015 D8 2.03408 0.01676 0.00000 0.00568 0.00564 2.03971 D9 -2.03420 -0.01623 0.00000 -0.00549 -0.00545 -2.03964 D10 -0.00017 0.00009 0.00000 0.00003 0.00003 -0.00015 D11 -2.03410 -0.01277 0.00000 -0.00430 -0.00428 -2.03839 D12 2.03399 0.01163 0.00000 0.00391 0.00389 2.03788 Item Value Threshold Converged? Maximum Force 1.011363 0.000450 NO RMS Force 0.313127 0.000300 NO Maximum Displacement 0.139110 0.001800 NO RMS Displacement 0.045858 0.001200 NO Predicted change in Energy=-4.628691D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.301336 1.104132 0.000130 2 13 0 1.292619 2.697703 -0.000288 3 17 0 -0.298436 2.695118 -0.000641 4 17 0 -1.228398 0.208732 1.826582 5 17 0 -1.228681 0.207389 -1.825484 6 35 0 1.339076 1.057338 0.000269 7 35 0 2.249112 3.685498 -1.949194 8 17 0 2.187781 3.625257 1.826092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253922 0.000000 3 Cl 1.590989 1.591057 0.000000 4 Cl 2.235422 3.985970 3.222684 0.000000 5 Cl 2.235393 3.986221 3.222453 3.652067 0.000000 6 Br 1.641080 1.641022 2.315981 3.263047 3.263306 7 Br 4.119235 2.385131 3.356741 6.199795 4.920121 8 Cl 3.985714 2.235472 3.222326 4.831452 6.057065 6 7 8 6 Br 0.000000 7 Br 3.396438 0.000000 8 Cl 3.263148 3.776264 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.410668 -0.212171 -0.146875 2 13 0 0.737817 0.468663 -0.121511 3 17 0 -0.317436 0.109991 -1.256966 4 17 0 -3.190178 1.138778 -0.220318 5 17 0 -2.088416 -2.342344 -0.146160 6 35 0 -0.356530 0.147397 1.058383 7 35 0 2.637158 -0.973663 -0.089157 8 17 0 1.415152 2.598569 -0.166784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7164539 0.3722736 0.2861899 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 2033.8835363846 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.02D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000976 0.000441 0.006147 Ang= 0.71 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.41380895 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.691511591 -0.583620581 0.000648052 2 13 0.584050188 0.692762644 -0.001481436 3 17 -0.661884208 0.661517387 -0.000037338 4 17 0.009695003 0.011256025 -0.019756321 5 17 0.009810028 0.011377491 0.019767036 6 35 0.772707057 -0.772879184 0.000303219 7 35 -0.011188908 -0.010170091 0.019429380 8 17 -0.011677571 -0.010243692 -0.018872593 ------------------------------------------------------------------- Cartesian Forces: Max 0.772879184 RMS 0.393297178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.709184074 RMS 0.230505483 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= -4.54D-01 DEPred=-4.63D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0087D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05560879 RMS(Int)= 0.03922939 Iteration 2 RMS(Cart)= 0.03878077 RMS(Int)= 0.00269612 Iteration 3 RMS(Cart)= 0.00067925 RMS(Int)= 0.00266980 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00266980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00653 0.62616 0.18067 0.00000 0.17771 3.18425 R2 4.22434 -0.02467 -0.01730 0.00000 -0.01730 4.20703 R3 4.22428 -0.02478 -0.01741 0.00000 -0.01741 4.20687 R4 3.10119 0.70905 0.36976 0.00000 0.37247 3.47366 R5 3.00666 0.62637 0.18076 0.00000 0.17781 3.18447 R6 3.10108 0.70918 0.36975 0.00000 0.37246 3.47354 R7 4.50724 -0.02457 -0.01840 0.00000 -0.01840 4.48884 R8 4.22443 -0.02435 -0.01711 0.00000 -0.01711 4.20732 A1 1.98417 -0.01500 -0.01424 0.00000 -0.01430 1.96987 A2 1.98397 -0.01501 -0.01430 0.00000 -0.01435 1.96962 A3 1.59749 0.05306 0.05333 0.00000 0.05301 1.65050 A4 1.91192 0.00286 0.00119 0.00000 0.00083 1.91275 A5 1.98565 -0.01072 -0.01039 0.00000 -0.01032 1.97533 A6 1.98593 -0.01075 -0.01049 0.00000 -0.01040 1.97553 A7 1.59749 0.05294 0.05330 0.00000 0.05299 1.65047 A8 1.98397 -0.01449 -0.01395 0.00000 -0.01399 1.96998 A9 1.98372 -0.01565 -0.01471 0.00000 -0.01473 1.96899 A10 1.98549 -0.01135 -0.01084 0.00000 -0.01077 1.97472 A11 1.98575 -0.01167 -0.01110 0.00000 -0.01101 1.97474 A12 1.91256 0.00432 0.00217 0.00000 0.00181 1.91437 A13 1.57424 -0.03478 0.00695 0.00000 -0.00296 1.57129 A14 1.51397 -0.07122 -0.11358 0.00000 -0.10304 1.41092 D1 2.03965 0.01112 0.01183 0.00000 0.01153 2.05117 D2 -2.04021 -0.01086 -0.01161 0.00000 -0.01130 -2.05151 D3 -0.00015 0.00010 0.00005 0.00000 0.00005 -0.00010 D4 0.00015 -0.00010 -0.00006 0.00000 -0.00006 0.00009 D5 -2.03837 -0.00747 -0.00847 0.00000 -0.00834 -2.04671 D6 2.03850 0.00726 0.00829 0.00000 0.00816 2.04666 D7 0.00015 -0.00010 -0.00005 0.00000 -0.00005 0.00010 D8 2.03971 0.01026 0.01127 0.00000 0.01098 2.05069 D9 -2.03964 -0.00980 -0.01089 0.00000 -0.01058 -2.05022 D10 -0.00015 0.00010 0.00006 0.00000 0.00006 -0.00009 D11 -2.03839 -0.00761 -0.00856 0.00000 -0.00841 -2.04680 D12 2.03788 0.00644 0.00778 0.00000 0.00762 2.04551 Item Value Threshold Converged? Maximum Force 0.709184 0.000450 NO RMS Force 0.230505 0.000300 NO Maximum Displacement 0.278028 0.001800 NO RMS Displacement 0.088516 0.001200 NO Predicted change in Energy=-4.724754D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.346068 1.057508 0.000386 2 13 0 1.339934 2.742511 -0.000867 3 17 0 -0.345215 2.742539 -0.001325 4 17 0 -1.294947 0.194778 1.820163 5 17 0 -1.294633 0.191645 -1.817958 6 35 0 1.486203 0.910222 0.000856 7 35 0 2.263713 3.750987 -1.943057 8 17 0 2.202750 3.690977 1.819267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.383660 0.000000 3 Cl 1.685032 1.685149 0.000000 4 Cl 2.226267 4.092639 3.272751 0.000000 5 Cl 2.226178 4.092637 3.272402 3.638123 0.000000 6 Br 1.838181 1.838119 2.590653 3.399490 3.399630 7 Br 4.224068 2.375393 3.404966 6.282715 5.034520 8 Cl 4.091449 2.226415 3.272035 4.945432 6.140555 6 7 8 6 Br 0.000000 7 Br 3.528919 0.000000 8 Cl 3.398920 3.763295 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.481434 -0.203270 -0.172738 2 13 0 0.806034 0.466092 -0.136958 3 17 0 -0.310084 0.100383 -1.345371 4 17 0 -3.220128 1.180521 -0.308141 5 17 0 -2.200598 -2.309974 -0.194393 6 35 0 -0.370139 0.167678 1.243711 7 35 0 2.663696 -1.014178 -0.117293 8 17 0 1.525264 2.570883 -0.234364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6732052 0.3466021 0.2775927 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1949.9498615282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.29D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.002823 0.001054 0.009839 Ang= 1.18 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7468.97611302 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.335796686 -0.398635110 0.000639809 2 13 0.399272309 0.336681632 -0.001638789 3 17 -0.424460175 0.424118556 -0.000079311 4 17 0.010651844 0.010730370 -0.018853812 5 17 0.010656284 0.010801611 0.018818286 6 35 0.361377622 -0.361719505 0.000576671 7 35 -0.010599445 -0.010877216 0.018458822 8 17 -0.011101751 -0.011100339 -0.017921676 ------------------------------------------------------------------- Cartesian Forces: Max 0.424460175 RMS 0.220627037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.404712088 RMS 0.128030542 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68315. Iteration 1 RMS(Cart)= 0.06050009 RMS(Int)= 0.10392893 Iteration 2 RMS(Cart)= 0.05312774 RMS(Int)= 0.04823452 Iteration 3 RMS(Cart)= 0.04407712 RMS(Int)= 0.00631859 Iteration 4 RMS(Cart)= 0.00058485 RMS(Int)= 0.00631077 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00631077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18425 0.40437 0.29912 0.00000 0.29320 3.47745 R2 4.20703 -0.02411 -0.02912 0.00000 -0.02912 4.17791 R3 4.20687 -0.02411 -0.02931 0.00000 -0.02931 4.17756 R4 3.47366 0.33535 0.62692 0.00000 0.63194 4.10560 R5 3.18447 0.40471 0.29928 0.00000 0.29334 3.47781 R6 3.47354 0.33554 0.62690 0.00000 0.63192 4.10546 R7 4.48884 -0.02383 -0.03097 0.00000 -0.03097 4.45787 R8 4.20732 -0.02368 -0.02881 0.00000 -0.02881 4.17851 A1 1.96987 -0.00549 -0.02406 0.00000 -0.02411 1.94576 A2 1.96962 -0.00542 -0.02416 0.00000 -0.02419 1.94543 A3 1.65050 0.01391 0.08923 0.00000 0.08780 1.73831 A4 1.91275 0.00331 0.00139 0.00000 0.00032 1.91306 A5 1.97533 -0.00304 -0.01737 0.00000 -0.01705 1.95827 A6 1.97553 -0.00287 -0.01751 0.00000 -0.01717 1.95836 A7 1.65047 0.01374 0.08919 0.00000 0.08777 1.73825 A8 1.96998 -0.00497 -0.02354 0.00000 -0.02354 1.94644 A9 1.96899 -0.00615 -0.02480 0.00000 -0.02475 1.94423 A10 1.97472 -0.00335 -0.01813 0.00000 -0.01782 1.95690 A11 1.97474 -0.00384 -0.01852 0.00000 -0.01814 1.95660 A12 1.91437 0.00470 0.00304 0.00000 0.00198 1.91635 A13 1.57129 -0.04297 -0.00498 0.00000 -0.02824 1.54304 A14 1.41092 0.01532 -0.17343 0.00000 -0.14734 1.26359 D1 2.05117 0.00224 0.01940 0.00000 0.01845 2.06963 D2 -2.05151 -0.00209 -0.01902 0.00000 -0.01805 -2.06956 D3 -0.00010 0.00018 0.00009 0.00000 0.00011 0.00001 D4 0.00009 -0.00016 -0.00010 0.00000 -0.00010 -0.00001 D5 -2.04671 -0.00028 -0.01404 0.00000 -0.01361 -2.06032 D6 2.04666 0.00009 0.01373 0.00000 0.01328 2.05994 D7 0.00010 -0.00018 -0.00009 0.00000 -0.00011 -0.00001 D8 2.05069 0.00160 0.01848 0.00000 0.01757 2.06826 D9 -2.05022 -0.00103 -0.01781 0.00000 -0.01683 -2.06705 D10 -0.00009 0.00016 0.00010 0.00000 0.00010 0.00001 D11 -2.04680 -0.00035 -0.01416 0.00000 -0.01368 -2.06048 D12 2.04551 -0.00082 0.01283 0.00000 0.01233 2.05784 Item Value Threshold Converged? Maximum Force 0.404712 0.000450 NO RMS Force 0.128031 0.000300 NO Maximum Displacement 0.466337 0.001800 NO RMS Displacement 0.141919 0.001200 NO Predicted change in Energy=-1.419393D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.413891 0.996884 0.000792 2 13 0 1.401500 2.810633 -0.001853 3 17 0 -0.438692 2.836902 -0.002347 4 17 0 -1.387515 0.177066 1.808509 5 17 0 -1.386568 0.171664 -1.804747 6 35 0 1.732978 0.663558 0.001914 7 35 0 2.282284 3.842100 -1.931927 8 17 0 2.221643 3.782361 1.807122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.566191 0.000000 3 Cl 1.840187 1.840380 0.000000 4 Cl 2.210857 4.241661 3.354727 0.000000 5 Cl 2.210669 4.241215 3.354192 3.613260 0.000000 6 Br 2.172591 2.172515 3.072392 3.638397 3.638344 7 Br 4.370357 2.359003 3.483880 6.394589 5.191219 8 Cl 4.238839 2.211172 3.353425 5.101390 6.253153 6 7 8 6 Br 0.000000 7 Br 3.760932 0.000000 8 Cl 3.636551 3.740019 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.578830 -0.196951 -0.224458 2 13 0 0.901696 0.458672 -0.174610 3 17 0 -0.294402 0.063338 -1.516272 4 17 0 -3.261838 1.217314 -0.459458 5 17 0 -2.343451 -2.271017 -0.250258 6 35 0 -0.397383 0.220595 1.550363 7 35 0 2.704158 -1.062909 -0.146007 8 17 0 1.668258 2.524401 -0.360163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6002027 0.3099070 0.2663591 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1834.6869826777 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.009504 0.002443 0.011547 Ang= 1.74 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.36825422 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.099862786 -0.224360607 0.000460517 2 13 0.225063360 0.100633847 -0.001512202 3 17 -0.195614379 0.195148553 0.000124894 4 17 0.012606958 0.010502706 -0.017625652 5 17 0.012490944 0.010489907 0.017567756 6 35 0.066466023 -0.067056556 0.000423129 7 35 -0.010350909 -0.012472018 0.017228400 8 17 -0.010799211 -0.012885832 -0.016666841 ------------------------------------------------------------------- Cartesian Forces: Max 0.225063360 RMS 0.093235913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.197000314 RMS 0.052467544 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00125. Iteration 1 RMS(Cart)= 0.06186933 RMS(Int)= 0.10584787 Iteration 2 RMS(Cart)= 0.04888810 RMS(Int)= 0.05201223 Iteration 3 RMS(Cart)= 0.04317828 RMS(Int)= 0.00590014 Iteration 4 RMS(Cart)= 0.00119811 RMS(Int)= 0.00567941 Iteration 5 RMS(Cart)= 0.00000711 RMS(Int)= 0.00567941 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00567941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47745 0.19654 0.29357 0.00000 0.28906 3.76651 R2 4.17791 -0.02386 -0.02916 0.00000 -0.02916 4.14876 R3 4.17756 -0.02376 -0.02934 0.00000 -0.02934 4.14821 R4 4.10560 0.07142 0.63273 0.00000 0.63633 4.74193 R5 3.47781 0.19700 0.29371 0.00000 0.28918 3.76700 R6 4.10546 0.07195 0.63271 0.00000 0.63629 4.74174 R7 4.45787 -0.02342 -0.03101 0.00000 -0.03101 4.42686 R8 4.17851 -0.02330 -0.02884 0.00000 -0.02884 4.14967 A1 1.94576 0.00280 -0.02414 0.00000 -0.02420 1.92156 A2 1.94543 0.00306 -0.02422 0.00000 -0.02425 1.92118 A3 1.73831 -0.01854 0.08791 0.00000 0.08622 1.82452 A4 1.91306 0.00601 0.00032 0.00000 -0.00096 1.91210 A5 1.95827 0.00228 -0.01708 0.00000 -0.01673 1.94154 A6 1.95836 0.00261 -0.01719 0.00000 -0.01682 1.94154 A7 1.73825 -0.01886 0.08788 0.00000 0.08620 1.82445 A8 1.94644 0.00328 -0.02357 0.00000 -0.02356 1.92288 A9 1.94423 0.00216 -0.02478 0.00000 -0.02473 1.91951 A10 1.95690 0.00238 -0.01784 0.00000 -0.01751 1.93939 A11 1.95660 0.00173 -0.01816 0.00000 -0.01773 1.93887 A12 1.91635 0.00730 0.00198 0.00000 0.00071 1.91706 A13 1.54304 -0.01133 -0.02828 0.00000 -0.04905 1.49400 A14 1.26359 0.04873 -0.14752 0.00000 -0.12337 1.14022 D1 2.06963 -0.00600 0.01848 0.00000 0.01736 2.08699 D2 -2.06956 0.00602 -0.01807 0.00000 -0.01694 -2.08650 D3 0.00001 0.00025 0.00011 0.00000 0.00013 0.00015 D4 -0.00001 -0.00023 -0.00010 0.00000 -0.00011 -0.00013 D5 -2.06032 0.00585 -0.01362 0.00000 -0.01315 -2.07347 D6 2.05994 -0.00587 0.01330 0.00000 0.01282 2.07276 D7 -0.00001 -0.00025 -0.00011 0.00000 -0.00013 -0.00015 D8 2.06826 -0.00638 0.01759 0.00000 0.01652 2.08478 D9 -2.06705 0.00702 -0.01685 0.00000 -0.01571 -2.08276 D10 0.00001 0.00023 0.00010 0.00000 0.00011 0.00013 D11 -2.06048 0.00586 -0.01369 0.00000 -0.01316 -2.07364 D12 2.05784 -0.00694 0.01234 0.00000 0.01179 2.06963 Item Value Threshold Converged? Maximum Force 0.197000 0.000450 NO RMS Force 0.052468 0.000300 NO Maximum Displacement 0.465405 0.001800 NO RMS Displacement 0.136533 0.001200 NO Predicted change in Energy=-3.697801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.471882 0.954745 0.001147 2 13 0 1.444372 2.869065 -0.002843 3 17 0 -0.547534 2.946453 -0.003261 4 17 0 -1.460358 0.166246 1.795886 5 17 0 -1.459085 0.159243 -1.790849 6 35 0 1.979259 0.417522 0.002992 7 35 0 2.293821 3.913734 -1.919830 8 17 0 2.233145 3.854159 1.794223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.708628 0.000000 3 Cl 1.993150 1.993410 0.000000 4 Cl 2.195428 4.356387 3.435073 0.000000 5 Cl 2.195141 4.355475 3.434376 3.586742 0.000000 6 Br 2.509324 2.509223 3.574943 3.886975 3.886745 7 Br 4.482731 2.342592 3.561203 6.476424 5.310098 8 Cl 4.351884 2.195910 3.433228 5.219451 6.335433 6 7 8 6 Br 0.000000 7 Br 4.002461 0.000000 8 Cl 3.883740 3.715026 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.651939 -0.208201 -0.279020 2 13 0 0.977432 0.440629 -0.233249 3 17 0 -0.271922 -0.046916 -1.708070 4 17 0 -3.291179 1.204185 -0.650450 5 17 0 -2.443787 -2.254800 -0.223756 6 35 0 -0.431877 0.352130 1.840929 7 35 0 2.738351 -1.100435 -0.123607 8 17 0 1.774062 2.460420 -0.561651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5304327 0.2796425 0.2581549 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1743.0037974503 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.84D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999581 0.027728 0.003674 0.007433 Ang= 3.32 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.46822630 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.035339367 -0.129524036 0.000186778 2 13 0.130398337 0.036131993 -0.001485147 3 17 -0.079140190 0.078409444 0.000408835 4 17 0.014454124 0.010242714 -0.016159699 5 17 0.014280939 0.010188880 0.016086037 6 35 -0.023991619 0.023467924 0.000199201 7 35 -0.010152876 -0.014336866 0.015981971 8 17 -0.010509348 -0.014580053 -0.015217975 ------------------------------------------------------------------- Cartesian Forces: Max 0.130398337 RMS 0.046607735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090532278 RMS 0.026348413 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08873 0.10736 0.14506 0.15686 0.17088 Eigenvalues --- 0.17088 0.17472 0.18067 0.19074 0.19475 Eigenvalues --- 0.20576 0.20591 0.20609 0.20616 0.25641 Eigenvalues --- 1.18353 2.28686 2.63251 RFO step: Lambda=-3.54014812D-02 EMin= 8.87321590D-02 Quartic linear search produced a step of 0.48333. Iteration 1 RMS(Cart)= 0.06124889 RMS(Int)= 0.02709628 Iteration 2 RMS(Cart)= 0.02412865 RMS(Int)= 0.00108241 Iteration 3 RMS(Cart)= 0.00016126 RMS(Int)= 0.00107936 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00107936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76651 0.08987 0.13971 0.02865 0.16760 3.93411 R2 4.14876 -0.02340 -0.01409 -0.12019 -0.13428 4.01448 R3 4.14821 -0.02324 -0.01418 -0.11935 -0.13354 4.01468 R4 4.74193 -0.00921 0.30756 0.00614 0.31425 5.05618 R5 3.76700 0.09053 0.13977 0.02899 0.16805 3.93505 R6 4.74174 -0.00862 0.30754 0.00676 0.31489 5.05664 R7 4.42686 -0.02316 -0.01499 -0.19853 -0.21352 4.21333 R8 4.14967 -0.02277 -0.01394 -0.11686 -0.13080 4.01887 A1 1.92156 0.00643 -0.01170 0.02123 0.00840 1.92996 A2 1.92118 0.00674 -0.01172 0.02276 0.00994 1.93112 A3 1.82452 -0.02941 0.04167 -0.10881 -0.06795 1.75658 A4 1.91210 0.00952 -0.00047 0.05753 0.05630 1.96840 A5 1.94154 0.00250 -0.00809 -0.00042 -0.00903 1.93252 A6 1.94154 0.00291 -0.00813 0.00150 -0.00710 1.93445 A7 1.82445 -0.02980 0.04166 -0.10910 -0.06824 1.75621 A8 1.92288 0.00697 -0.01139 0.02365 0.01105 1.93393 A9 1.91951 0.00580 -0.01195 0.01798 0.00473 1.92424 A10 1.93939 0.00251 -0.00846 -0.00100 -0.00994 1.92945 A11 1.93887 0.00218 -0.00857 -0.00217 -0.01145 1.92742 A12 1.91706 0.01080 0.00034 0.06349 0.06306 1.98012 A13 1.49400 0.01542 -0.02371 0.12399 0.09752 1.59152 A14 1.14022 0.04379 -0.05963 0.09391 0.03867 1.17888 D1 2.08699 -0.01021 0.00839 -0.05010 -0.04202 2.04497 D2 -2.08650 0.01013 -0.00819 0.04988 0.04204 -2.04446 D3 0.00015 0.00029 0.00006 0.00143 0.00144 0.00159 D4 -0.00013 -0.00025 -0.00006 -0.00125 -0.00121 -0.00134 D5 -2.07347 0.00807 -0.00636 0.03752 0.03064 -2.04283 D6 2.07276 -0.00799 0.00619 -0.03720 -0.03050 2.04226 D7 -0.00015 -0.00029 -0.00006 -0.00143 -0.00144 -0.00159 D8 2.08478 -0.01074 0.00798 -0.05267 -0.04508 2.03969 D9 -2.08276 0.01100 -0.00759 0.05349 0.04608 -2.03669 D10 0.00013 0.00025 0.00006 0.00125 0.00121 0.00134 D11 -2.07364 0.00809 -0.00636 0.03735 0.03038 -2.04326 D12 2.06963 -0.00907 0.00570 -0.04186 -0.03556 2.03407 Item Value Threshold Converged? Maximum Force 0.090532 0.000450 NO RMS Force 0.026348 0.000300 NO Maximum Displacement 0.214530 0.001800 NO RMS Displacement 0.075503 0.001200 NO Predicted change in Energy=-1.576202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.577964 0.879235 -0.001815 2 13 0 1.525760 2.982589 -0.010741 3 17 0 -0.556462 2.960960 -0.006613 4 17 0 -1.490253 0.146003 1.771050 5 17 0 -1.495966 0.135569 -1.767498 6 35 0 2.046368 0.357881 -0.001589 7 35 0 2.304251 3.928374 -1.873684 8 17 0 2.256003 3.890557 1.768353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.974867 0.000000 3 Cl 2.081842 2.082338 0.000000 4 Cl 2.124371 4.507476 3.457750 0.000000 5 Cl 2.124476 4.508053 3.459222 3.538567 0.000000 6 Br 2.675617 2.675857 3.681136 3.961670 3.964339 7 Br 4.594378 2.229600 3.550426 6.479868 5.370130 8 Cl 4.498103 2.126696 3.453204 5.296804 6.378044 6 7 8 6 Br 0.000000 7 Br 4.039761 0.000000 8 Cl 3.956822 3.642553 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.780609 -0.218150 -0.307600 2 13 0 1.125327 0.417818 -0.277389 3 17 0 -0.264617 -0.121423 -1.731144 4 17 0 -3.287712 1.220311 -0.722838 5 17 0 -2.547076 -2.194239 -0.162696 6 35 0 -0.425459 0.441485 1.903141 7 35 0 2.716552 -1.132580 -0.089282 8 17 0 1.883546 2.365506 -0.670394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5215830 0.2691672 0.2543861 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1721.3545212942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 0.019686 0.000653 0.011408 Ang= 2.61 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.49918981 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001741187 -0.072828187 0.000227045 2 13 0.071158621 -0.000376210 0.006193120 3 17 -0.042505961 0.040820398 0.000693619 4 17 0.006675637 0.004260652 -0.003542214 5 17 0.006636628 0.004265480 0.003462564 6 35 -0.034673227 0.033747510 0.000137936 7 35 -0.000861970 -0.002811230 -0.004565876 8 17 -0.004688542 -0.007078412 -0.002606193 ------------------------------------------------------------------- Cartesian Forces: Max 0.072828187 RMS 0.026205619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051609203 RMS 0.015792338 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.10D-02 DEPred=-1.58D-02 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 8.4853D-01 1.8799D+00 Trust test= 1.96D+00 RLast= 6.27D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08076 0.10132 0.10709 0.15008 0.17088 Eigenvalues --- 0.17088 0.18076 0.18676 0.19083 0.19612 Eigenvalues --- 0.20018 0.20066 0.20086 0.20168 0.24761 Eigenvalues --- 1.21218 2.12181 2.67654 RFO step: Lambda=-1.02249901D-02 EMin= 8.07563177D-02 Quartic linear search produced a step of 0.41420. Iteration 1 RMS(Cart)= 0.05756186 RMS(Int)= 0.00245214 Iteration 2 RMS(Cart)= 0.00234008 RMS(Int)= 0.00118565 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00118565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93411 0.05020 0.06942 0.00165 0.07123 4.00534 R2 4.01448 -0.00729 -0.05562 -0.01422 -0.06984 3.94464 R3 4.01468 -0.00724 -0.05531 -0.01408 -0.06940 3.94528 R4 5.05618 -0.02295 0.13016 -0.05356 0.07640 5.13258 R5 3.93505 0.05161 0.06961 0.00237 0.07221 4.00726 R6 5.05664 -0.02192 0.13043 -0.05236 0.07796 5.13460 R7 4.21333 0.00232 -0.08844 0.10666 0.01821 4.23155 R8 4.01887 -0.00681 -0.05418 -0.01163 -0.06581 3.95307 A1 1.92996 0.00286 0.00348 0.00614 0.00737 1.93733 A2 1.93112 0.00315 0.00412 0.00721 0.00904 1.94016 A3 1.75658 -0.01772 -0.02814 -0.06050 -0.08958 1.66700 A4 1.96840 0.00851 0.02332 0.04814 0.07046 2.03886 A5 1.93252 0.00007 -0.00374 -0.00698 -0.01188 1.92064 A6 1.93445 0.00040 -0.00294 -0.00593 -0.01004 1.92441 A7 1.75621 -0.01837 -0.02826 -0.06101 -0.09018 1.66603 A8 1.93393 0.00361 0.00458 0.00991 0.01197 1.94590 A9 1.92424 0.00210 0.00196 0.00111 0.00024 1.92447 A10 1.92945 0.00003 -0.00412 -0.00801 -0.01317 1.91628 A11 1.92742 -0.00049 -0.00474 -0.01152 -0.01802 1.90940 A12 1.98012 0.00991 0.02612 0.05569 0.08076 2.06088 A13 1.59152 0.00777 0.04039 0.06454 0.10675 1.69827 A14 1.17888 0.02833 0.01602 0.05697 0.07300 1.25188 D1 2.04497 -0.00763 -0.01741 -0.03502 -0.05242 1.99254 D2 -2.04446 0.00780 0.01741 0.03714 0.05455 -1.98991 D3 0.00159 0.00030 0.00060 0.00179 0.00221 0.00380 D4 -0.00134 -0.00026 -0.00050 -0.00149 -0.00176 -0.00309 D5 -2.04283 0.00565 0.01269 0.02578 0.03717 -2.00565 D6 2.04226 -0.00578 -0.01263 -0.02733 -0.03864 2.00361 D7 -0.00159 -0.00030 -0.00060 -0.00179 -0.00221 -0.00379 D8 2.03969 -0.00840 -0.01867 -0.03878 -0.05766 1.98204 D9 -2.03669 0.00873 0.01908 0.04178 0.06042 -1.97627 D10 0.00134 0.00026 0.00050 0.00149 0.00176 0.00309 D11 -2.04326 0.00563 0.01258 0.02498 0.03601 -2.00725 D12 2.03407 -0.00690 -0.01473 -0.03289 -0.04593 1.98815 Item Value Threshold Converged? Maximum Force 0.051609 0.000450 NO RMS Force 0.015792 0.000300 NO Maximum Displacement 0.163291 0.001800 NO RMS Displacement 0.058017 0.001200 NO Predicted change in Energy=-7.611298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.663524 0.816988 0.001435 2 13 0 1.585980 3.068999 -0.007617 3 17 0 -0.530148 2.932321 0.000151 4 17 0 -1.500260 0.121247 1.782761 5 17 0 -1.508173 0.113949 -1.773676 6 35 0 2.018187 0.386500 0.002082 7 35 0 2.344009 3.952317 -1.920555 8 17 0 2.265667 3.888847 1.792884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.183066 0.000000 3 Cl 2.119534 2.120552 0.000000 4 Cl 2.087415 4.628129 3.467124 0.000000 5 Cl 2.087753 4.628722 3.470766 3.556453 0.000000 6 Br 2.716044 2.717112 3.602113 3.952296 3.957627 7 Br 4.750746 2.239239 3.604204 6.570392 5.440032 8 Cl 4.607143 2.091872 3.456214 5.327018 6.419663 6 7 8 6 Br 0.000000 7 Br 4.064202 0.000000 8 Cl 3.941402 3.714807 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.888656 -0.237544 -0.322773 2 13 0 1.216770 0.460201 -0.285514 3 17 0 -0.282236 -0.056600 -1.693576 4 17 0 -3.330832 1.232945 -0.662028 5 17 0 -2.563361 -2.209956 -0.208400 6 35 0 -0.424510 0.384795 1.878559 7 35 0 2.770295 -1.143472 -0.115272 8 17 0 1.860665 2.425325 -0.601131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5236527 0.2644390 0.2466442 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1709.6488226137 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.87D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.014160 -0.001470 -0.002612 Ang= -1.66 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.51001785 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.016678994 -0.047421712 0.000116617 2 13 0.050089671 -0.013484705 -0.003658605 3 17 -0.033308212 0.032462682 0.000077759 4 17 0.000719043 0.000328504 0.003899992 5 17 0.000763123 0.000379577 -0.003864089 6 35 -0.032197002 0.031597992 -0.000174755 7 35 -0.001986838 -0.002675150 0.000328283 8 17 -0.000758779 -0.001187186 0.003274797 ------------------------------------------------------------------- Cartesian Forces: Max 0.050089671 RMS 0.019879860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038160524 RMS 0.011720146 Search for a local minimum. Step number 7 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 6 7 DE= -1.08D-02 DEPred=-7.61D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 1.4270D+00 9.5313D-01 Trust test= 1.42D+00 RLast= 3.18D-01 DXMaxT set to 9.53D-01 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08035 0.10493 0.10684 0.12852 0.15702 Eigenvalues --- 0.17088 0.17094 0.18925 0.19098 0.19195 Eigenvalues --- 0.19282 0.19580 0.19641 0.20302 0.24196 Eigenvalues --- 1.23348 1.76098 2.71000 RFO step: Lambda=-5.68238217D-03 EMin= 8.03539223D-02 Quartic linear search produced a step of 0.67771. Iteration 1 RMS(Cart)= 0.05874801 RMS(Int)= 0.00260548 Iteration 2 RMS(Cart)= 0.00193821 RMS(Int)= 0.00158600 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00158600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00534 0.03748 0.04827 -0.01004 0.03824 4.04358 R2 3.94464 0.00293 -0.04733 0.04283 -0.00450 3.94014 R3 3.94528 0.00285 -0.04703 0.04195 -0.00508 3.94020 R4 5.13258 -0.02399 0.05177 -0.08653 -0.03484 5.09774 R5 4.00726 0.03816 0.04894 -0.00981 0.03922 4.04648 R6 5.13460 -0.02337 0.05283 -0.08597 -0.03312 5.10147 R7 4.23155 -0.00201 0.01234 -0.05307 -0.04073 4.19082 R8 3.95307 0.00211 -0.04460 0.03398 -0.01062 3.94245 A1 1.93733 0.00044 0.00500 -0.00163 0.00041 1.93774 A2 1.94016 0.00037 0.00613 -0.00292 0.00013 1.94029 A3 1.66700 -0.00825 -0.06071 -0.03132 -0.09339 1.57360 A4 2.03886 0.00498 0.04775 0.02719 0.07367 2.11253 A5 1.92064 0.00002 -0.00805 -0.00065 -0.01041 1.91023 A6 1.92441 -0.00010 -0.00680 -0.00211 -0.01073 1.91368 A7 1.66603 -0.00855 -0.06111 -0.03150 -0.09392 1.57211 A8 1.94590 0.00036 0.00811 -0.00399 0.00079 1.94670 A9 1.92447 0.00025 0.00016 -0.00158 -0.00501 1.91946 A10 1.91628 -0.00009 -0.00893 -0.00162 -0.01224 1.90404 A11 1.90940 -0.00011 -0.01221 -0.00051 -0.01509 1.89431 A12 2.06088 0.00529 0.05473 0.02709 0.08050 2.14138 A13 1.69827 -0.00215 0.07234 0.02574 0.09962 1.79789 A14 1.25188 0.01895 0.04947 0.03709 0.08769 1.33957 D1 1.99254 -0.00375 -0.03553 -0.01685 -0.05190 1.94064 D2 -1.98991 0.00379 0.03697 0.01663 0.05305 -1.93685 D3 0.00380 -0.00008 0.00150 -0.00117 0.00016 0.00395 D4 -0.00309 0.00004 -0.00119 0.00096 -0.00004 -0.00314 D5 -2.00565 0.00324 0.02519 0.01691 0.04034 -1.96531 D6 2.00361 -0.00331 -0.02619 -0.01700 -0.04133 1.96229 D7 -0.00379 0.00008 -0.00150 0.00117 -0.00015 -0.00395 D8 1.98204 -0.00396 -0.03907 -0.01661 -0.05529 1.92675 D9 -1.97627 0.00391 0.04094 0.01606 0.05596 -1.92031 D10 0.00309 -0.00004 0.00119 -0.00096 0.00004 0.00314 D11 -2.00725 0.00338 0.02440 0.01780 0.04011 -1.96714 D12 1.98815 -0.00345 -0.03113 -0.01626 -0.04511 1.94303 Item Value Threshold Converged? Maximum Force 0.038161 0.000450 NO RMS Force 0.011720 0.000300 NO Maximum Displacement 0.131853 0.001800 NO RMS Displacement 0.058627 0.001200 NO Predicted change in Energy=-4.784903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.725878 0.766095 0.001176 2 13 0 1.641095 3.137657 -0.011031 3 17 0 -0.486093 2.892388 -0.000845 4 17 0 -1.500160 0.102367 1.819781 5 17 0 -1.510430 0.095073 -1.810373 6 35 0 1.953876 0.456274 -0.000739 7 35 0 2.358353 3.944237 -1.948323 8 17 0 2.280976 3.887077 1.827820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.350674 0.000000 3 Cl 2.139772 2.141306 0.000000 4 Cl 2.085035 4.736279 3.482416 0.000000 5 Cl 2.085066 4.735722 3.485489 3.630176 0.000000 6 Br 2.697606 2.699584 3.447912 3.920447 3.925132 7 Br 4.838762 2.217686 3.604155 6.621684 5.459174 8 Cl 4.703013 2.086253 3.462671 5.349867 6.480008 6 7 8 6 Br 0.000000 7 Br 4.015293 0.000000 8 Cl 3.901414 3.777368 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.969641 -0.241534 -0.323048 2 13 0 1.299661 0.490779 -0.274098 3 17 0 -0.291877 0.016381 -1.625817 4 17 0 -3.358284 1.292578 -0.579063 5 17 0 -2.571744 -2.236669 -0.256658 6 35 0 -0.408828 0.306170 1.807905 7 35 0 2.778481 -1.156990 -0.147292 8 17 0 1.855544 2.488799 -0.500728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5321161 0.2658846 0.2415587 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1711.4327288895 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.86D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.018435 -0.001864 0.000145 Ang= -2.12 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.51654530 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.023732533 -0.035565259 0.000228310 2 13 0.036257583 -0.022628626 0.000125131 3 17 -0.032965459 0.031704471 0.000028057 4 17 -0.001232784 -0.000420119 0.002447219 5 17 -0.001200032 -0.000385979 -0.002528668 6 35 -0.025652409 0.024634703 -0.000128679 7 35 0.000590519 0.001399802 -0.003064438 8 17 0.000470049 0.001261007 0.002893067 ------------------------------------------------------------------- Cartesian Forces: Max 0.036257583 RMS 0.017138201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032582852 RMS 0.009816931 Search for a local minimum. Step number 8 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 6 7 8 DE= -6.53D-03 DEPred=-4.78D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.6030D+00 8.1333D-01 Trust test= 1.36D+00 RLast= 2.71D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08375 0.10361 0.10623 0.10662 0.16445 Eigenvalues --- 0.17088 0.17100 0.18335 0.18458 0.18519 Eigenvalues --- 0.18548 0.19407 0.20279 0.20688 0.25238 Eigenvalues --- 1.24970 1.47945 2.73499 RFO step: Lambda=-3.18346583D-03 EMin= 8.37469324D-02 Quartic linear search produced a step of 0.49119. Iteration 1 RMS(Cart)= 0.03554257 RMS(Int)= 0.00093587 Iteration 2 RMS(Cart)= 0.00065726 RMS(Int)= 0.00073529 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00073529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04358 0.03163 0.01878 -0.00306 0.01550 4.05908 R2 3.94014 0.00273 -0.00221 0.00548 0.00327 3.94342 R3 3.94020 0.00277 -0.00249 0.00608 0.00359 3.94379 R4 5.09774 -0.02150 -0.01711 -0.06711 -0.08408 5.01366 R5 4.04648 0.03258 0.01926 -0.00252 0.01656 4.06304 R6 5.10147 -0.02050 -0.01627 -0.06591 -0.08199 5.01948 R7 4.19082 0.00338 -0.02001 0.05040 0.03040 4.22122 R8 3.94245 0.00315 -0.00522 0.01097 0.00575 3.94820 A1 1.93774 -0.00093 0.00020 -0.00429 -0.00522 1.93252 A2 1.94029 -0.00105 0.00006 -0.00500 -0.00616 1.93412 A3 1.57360 0.00112 -0.04587 0.00002 -0.04658 1.52702 A4 2.11253 0.00039 0.03619 0.00149 0.03719 2.14972 A5 1.91023 0.00046 -0.00511 0.00438 -0.00162 1.90861 A6 1.91368 0.00026 -0.00527 0.00347 -0.00279 1.91089 A7 1.57211 0.00069 -0.04613 -0.00039 -0.04721 1.52489 A8 1.94670 -0.00099 0.00039 -0.00466 -0.00557 1.94113 A9 1.91946 -0.00091 -0.00246 -0.00537 -0.00923 1.91023 A10 1.90404 0.00043 -0.00601 0.00408 -0.00289 1.90115 A11 1.89431 0.00043 -0.00741 0.00296 -0.00563 1.88868 A12 2.14138 0.00049 0.03954 0.00301 0.04206 2.18344 A13 1.79789 -0.01283 0.04893 -0.01177 0.03703 1.83492 A14 1.33957 0.01101 0.04307 0.01215 0.05676 1.39633 D1 1.94064 0.00075 -0.02550 0.00399 -0.02105 1.91959 D2 -1.93685 -0.00066 0.02606 -0.00311 0.02241 -1.91444 D3 0.00395 -0.00007 0.00008 -0.00011 -0.00008 0.00387 D4 -0.00314 0.00002 -0.00002 0.00005 0.00007 -0.00307 D5 -1.96531 0.00051 0.01981 0.00398 0.02312 -1.94220 D6 1.96229 -0.00064 -0.02030 -0.00478 -0.02432 1.93797 D7 -0.00395 0.00007 -0.00008 0.00011 0.00008 -0.00387 D8 1.92675 0.00068 -0.02716 0.00367 -0.02298 1.90376 D9 -1.92031 -0.00054 0.02749 -0.00220 0.02456 -1.89575 D10 0.00314 -0.00002 0.00002 -0.00005 -0.00007 0.00307 D11 -1.96714 0.00072 0.01970 0.00447 0.02334 -1.94379 D12 1.94303 -0.00068 -0.02216 -0.00551 -0.02674 1.91629 Item Value Threshold Converged? Maximum Force 0.032583 0.000450 NO RMS Force 0.009817 0.000300 NO Maximum Displacement 0.104106 0.001800 NO RMS Displacement 0.035556 0.001200 NO Predicted change in Energy=-2.441005D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.744061 0.741267 0.002817 2 13 0 1.666412 3.157333 -0.009772 3 17 0 -0.464472 2.870964 0.000898 4 17 0 -1.492403 0.096354 1.840932 5 17 0 -1.501381 0.090994 -1.829951 6 35 0 1.899073 0.511365 -0.000012 7 35 0 2.367212 3.939071 -1.981447 8 17 0 2.281357 3.873819 1.854000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.412905 0.000000 3 Cl 2.147972 2.150067 0.000000 4 Cl 2.086766 4.772086 3.484368 0.000000 5 Cl 2.086965 4.769738 3.486463 3.670897 0.000000 6 Br 2.653115 2.656196 3.339768 3.881161 3.884388 7 Br 4.882957 2.233771 3.617868 6.653846 5.458631 8 Cl 4.732116 2.089296 3.461110 5.339539 6.495411 6 7 8 6 Br 0.000000 7 Br 3.986779 0.000000 8 Cl 3.858705 3.836962 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.000165 -0.252999 -0.309394 2 13 0 1.324043 0.518329 -0.258284 3 17 0 -0.299848 0.048482 -1.586820 4 17 0 -3.375551 1.300538 -0.531724 5 17 0 -2.548520 -2.266195 -0.267286 6 35 0 -0.404185 0.272685 1.743780 7 35 0 2.795499 -1.159149 -0.155239 8 17 0 1.817660 2.539348 -0.450588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5388204 0.2684954 0.2391103 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1715.8672047034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.86D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007544 -0.000934 -0.003310 Ang= -0.95 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52012654 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.024529102 -0.030397662 0.000120297 2 13 0.032151396 -0.022205687 -0.002823706 3 17 -0.034253902 0.033357971 -0.000140612 4 17 -0.001923190 -0.000806430 0.001154826 5 17 -0.001878668 -0.000772228 -0.001176989 6 35 -0.019112883 0.018190590 -0.000166598 7 35 -0.000409180 0.000640438 0.002015168 8 17 0.000897325 0.001993007 0.001017614 ------------------------------------------------------------------- Cartesian Forces: Max 0.034253902 RMS 0.015896100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030579094 RMS 0.009363454 Search for a local minimum. Step number 9 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 7 8 9 DE= -3.58D-03 DEPred=-2.44D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 1.6030D+00 5.3771D-01 Trust test= 1.47D+00 RLast= 1.79D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06144 0.10559 0.10659 0.12413 0.16801 Eigenvalues --- 0.17088 0.17105 0.17968 0.18136 0.18197 Eigenvalues --- 0.18348 0.19504 0.20635 0.20892 0.26813 Eigenvalues --- 1.05492 1.25774 2.74346 RFO step: Lambda=-3.68023089D-03 EMin= 6.14410082D-02 Quartic linear search produced a step of 0.86083. Iteration 1 RMS(Cart)= 0.03614903 RMS(Int)= 0.00080748 Iteration 2 RMS(Cart)= 0.00074078 RMS(Int)= 0.00059339 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00059339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05908 0.02996 0.01334 0.01133 0.02419 4.08327 R2 3.94342 0.00196 0.00282 0.00408 0.00690 3.95031 R3 3.94379 0.00196 0.00309 0.00393 0.00702 3.95081 R4 5.01366 -0.01775 -0.07237 -0.06226 -0.13426 4.87940 R5 4.06304 0.03058 0.01425 0.01193 0.02572 4.08875 R6 5.01948 -0.01689 -0.07058 -0.06084 -0.13101 4.88847 R7 4.22122 -0.00168 0.02617 -0.04538 -0.01922 4.20200 R8 3.94820 0.00185 0.00495 0.00167 0.00662 3.95482 A1 1.93252 -0.00114 -0.00449 -0.00522 -0.01003 1.92249 A2 1.93412 -0.00128 -0.00531 -0.00597 -0.01168 1.92244 A3 1.52702 0.00657 -0.04010 0.01043 -0.03015 1.49687 A4 2.14972 -0.00211 0.03201 0.00025 0.03204 2.18177 A5 1.90861 0.00051 -0.00140 0.00255 0.00059 1.90919 A6 1.91089 0.00028 -0.00240 0.00147 -0.00158 1.90931 A7 1.52489 0.00624 -0.04064 0.00995 -0.03114 1.49376 A8 1.94113 -0.00133 -0.00479 -0.00663 -0.01184 1.92928 A9 1.91023 -0.00077 -0.00795 -0.00498 -0.01342 1.89681 A10 1.90115 0.00050 -0.00249 0.00220 -0.00094 1.90021 A11 1.88868 0.00082 -0.00485 0.00278 -0.00283 1.88585 A12 2.18344 -0.00240 0.03621 0.00047 0.03647 2.21991 A13 1.83492 -0.01894 0.03188 -0.02787 0.00264 1.83756 A14 1.39633 0.00613 0.04886 0.00750 0.05865 1.45499 D1 1.91959 0.00285 -0.01812 0.00568 -0.01205 1.90753 D2 -1.91444 -0.00286 0.01929 -0.00570 0.01313 -1.90131 D3 0.00387 -0.00013 -0.00007 -0.00062 -0.00070 0.00317 D4 -0.00307 0.00006 0.00006 0.00043 0.00049 -0.00258 D5 -1.94220 -0.00114 0.01990 0.00200 0.02177 -1.92043 D6 1.93797 0.00110 -0.02094 -0.00201 -0.02273 1.91523 D7 -0.00387 0.00013 0.00007 0.00062 0.00070 -0.00317 D8 1.90376 0.00302 -0.01978 0.00634 -0.01298 1.89078 D9 -1.89575 -0.00292 0.02114 -0.00554 0.01503 -1.88072 D10 0.00307 -0.00006 -0.00006 -0.00043 -0.00049 0.00257 D11 -1.94379 -0.00088 0.02010 0.00293 0.02279 -1.92100 D12 1.91629 0.00126 -0.02302 -0.00218 -0.02489 1.89140 Item Value Threshold Converged? Maximum Force 0.030579 0.000450 NO RMS Force 0.009363 0.000300 NO Maximum Displacement 0.122806 0.001800 NO RMS Displacement 0.036386 0.001200 NO Predicted change in Energy=-3.057245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.742075 0.725456 0.002954 2 13 0 1.685625 3.158844 -0.012204 3 17 0 -0.458317 2.867512 -0.000652 4 17 0 -1.469703 0.098557 1.859671 5 17 0 -1.477842 0.093392 -1.849096 6 35 0 1.835679 0.576351 -0.002274 7 35 0 2.360099 3.910949 -1.993068 8 17 0 2.278271 3.850105 1.872135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.437344 0.000000 3 Cl 2.160772 2.163676 0.000000 4 Cl 2.090417 4.777589 3.485801 0.000000 5 Cl 2.090681 4.772702 3.485961 3.708780 0.000000 6 Br 2.582069 2.586868 3.242197 3.823699 3.824059 7 Br 4.873906 2.223601 3.605822 6.636664 5.415188 8 Cl 4.730725 2.092799 3.458574 5.302978 6.486050 6 7 8 6 Br 0.000000 7 Br 3.918906 0.000000 8 Cl 3.798258 3.866548 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.007690 -0.258111 -0.285100 2 13 0 1.336989 0.532974 -0.233689 3 17 0 -0.301238 0.070396 -1.569251 4 17 0 -3.369576 1.315711 -0.480533 5 17 0 -2.513749 -2.286518 -0.264769 6 35 0 -0.393531 0.242543 1.667057 7 35 0 2.781030 -1.156143 -0.156035 8 17 0 1.782014 2.571163 -0.399654 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490768 0.2749094 0.2400466 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1729.7243443078 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.83D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006171 -0.000909 -0.001979 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52446511 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.022282441 -0.024039799 0.000085377 2 13 0.024436881 -0.021454931 0.000622828 3 17 -0.034809435 0.033815836 -0.000103495 4 17 -0.002361224 -0.001269835 -0.000294905 5 17 -0.002356147 -0.001261845 0.000260028 6 35 -0.010090518 0.008982257 -0.000046555 7 35 0.001402727 0.002658025 -0.000232443 8 17 0.001495274 0.002570292 -0.000290834 ------------------------------------------------------------------- Cartesian Forces: Max 0.034809435 RMS 0.013997781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028137433 RMS 0.009004933 Search for a local minimum. Step number 10 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 8 9 10 DE= -4.34D-03 DEPred=-3.06D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.6030D+00 6.5754D-01 Trust test= 1.42D+00 RLast= 2.19D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05111 0.10673 0.11125 0.13083 0.17024 Eigenvalues --- 0.17088 0.17103 0.17733 0.17879 0.18006 Eigenvalues --- 0.18168 0.19618 0.20884 0.21040 0.28724 Eigenvalues --- 0.77565 1.26255 2.74548 RFO step: Lambda=-4.26488205D-03 EMin= 5.11053513D-02 Quartic linear search produced a step of 0.82961. Iteration 1 RMS(Cart)= 0.03872380 RMS(Int)= 0.00072293 Iteration 2 RMS(Cart)= 0.00100550 RMS(Int)= 0.00046976 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00046976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08327 0.02747 0.02007 0.02579 0.04540 4.12867 R2 3.95031 0.00094 0.00572 0.00140 0.00712 3.95744 R3 3.95081 0.00098 0.00583 0.00187 0.00770 3.95852 R4 4.87940 -0.01175 -0.11138 -0.04500 -0.15600 4.72340 R5 4.08875 0.02814 0.02133 0.02668 0.04758 4.13633 R6 4.88847 -0.01075 -0.10869 -0.04294 -0.15123 4.73724 R7 4.20200 0.00153 -0.01594 0.05107 0.03513 4.23713 R8 3.95482 0.00101 0.00549 0.00317 0.00867 3.96348 A1 1.92249 -0.00102 -0.00832 -0.00441 -0.01281 1.90968 A2 1.92244 -0.00105 -0.00969 -0.00485 -0.01468 1.90776 A3 1.49687 0.01144 -0.02502 0.02300 -0.00225 1.49462 A4 2.18177 -0.00451 0.02658 -0.00661 0.01978 2.20155 A5 1.90919 0.00040 0.00049 0.00188 0.00209 1.91128 A6 1.90931 0.00032 -0.00131 0.00139 -0.00024 1.90907 A7 1.49376 0.01106 -0.02583 0.02230 -0.00374 1.49001 A8 1.92928 -0.00099 -0.00982 -0.00436 -0.01433 1.91496 A9 1.89681 -0.00050 -0.01113 -0.00486 -0.01616 1.88065 A10 1.90021 0.00066 -0.00078 0.00300 0.00188 1.90210 A11 1.88585 0.00087 -0.00235 0.00134 -0.00140 1.88444 A12 2.21991 -0.00504 0.03026 -0.00643 0.02362 2.24353 A13 1.83756 -0.02305 0.00219 -0.04332 -0.04262 1.79495 A14 1.45499 0.00055 0.04866 -0.00198 0.04861 1.50360 D1 1.90753 0.00447 -0.01000 0.01010 0.00024 1.90777 D2 -1.90131 -0.00449 0.01089 -0.00962 0.00110 -1.90021 D3 0.00317 -0.00005 -0.00058 -0.00004 -0.00060 0.00257 D4 -0.00258 0.00000 0.00041 -0.00004 0.00039 -0.00219 D5 -1.92043 -0.00291 0.01806 -0.00345 0.01467 -1.90576 D6 1.91523 0.00288 -0.01886 0.00288 -0.01598 1.89925 D7 -0.00317 0.00005 0.00058 0.00004 0.00061 -0.00256 D8 1.89078 0.00481 -0.01077 0.01129 0.00070 1.89148 D9 -1.88072 -0.00450 0.01247 -0.00861 0.00362 -1.87710 D10 0.00257 0.00000 -0.00041 0.00004 -0.00039 0.00219 D11 -1.92100 -0.00271 0.01891 -0.00297 0.01596 -1.90505 D12 1.89140 0.00301 -0.02065 0.00204 -0.01860 1.87280 Item Value Threshold Converged? Maximum Force 0.028137 0.000450 NO RMS Force 0.009005 0.000300 NO Maximum Displacement 0.113031 0.001800 NO RMS Displacement 0.039072 0.001200 NO Predicted change in Energy=-3.642789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.722185 0.719364 0.004887 2 13 0 1.693043 3.139446 -0.010703 3 17 0 -0.481620 2.890873 0.000708 4 17 0 -1.438399 0.101860 1.873401 5 17 0 -1.443589 0.098876 -1.861278 6 35 0 1.775866 0.633993 -0.001315 7 35 0 2.358906 3.883663 -2.018235 8 17 0 2.269715 3.813092 1.890000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.419117 0.000000 3 Cl 2.184797 2.188853 0.000000 4 Cl 2.094187 4.752126 3.492993 0.000000 5 Cl 2.094756 4.744276 3.491078 3.734684 0.000000 6 Br 2.499517 2.506839 3.192140 3.758886 3.756422 7 Br 4.857873 2.242191 3.623583 6.623171 5.367329 8 Cl 4.698539 2.097384 3.462623 5.246297 6.454155 6 7 8 6 Br 0.000000 7 Br 3.868883 0.000000 8 Cl 3.731974 3.909890 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.995124 -0.272581 -0.255417 2 13 0 1.321709 0.555995 -0.206007 3 17 0 -0.304737 0.084244 -1.592804 4 17 0 -3.366321 1.300448 -0.431536 5 17 0 -2.453901 -2.316471 -0.249196 6 35 0 -0.389696 0.222817 1.595194 7 35 0 2.782764 -1.143795 -0.147256 8 17 0 1.713019 2.611183 -0.354660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5558422 0.2812285 0.2415158 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1741.3346542194 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.81D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003678 -0.000542 -0.005566 Ang= -0.77 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.52944922 A.U. after 11 cycles NFock= 11 Conv=0.13D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.015863704 -0.015943249 -0.000065374 2 13 0.017168969 -0.014276573 -0.002523092 3 17 -0.030828155 0.030364203 -0.000268946 4 17 -0.002493288 -0.001701623 -0.001386277 5 17 -0.002516125 -0.001713479 0.001414043 6 35 0.000247800 -0.000921863 -0.000079183 7 35 0.000510044 0.001386551 0.004656734 8 17 0.002047052 0.002806033 -0.001747905 ------------------------------------------------------------------- Cartesian Forces: Max 0.030828155 RMS 0.011078218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022947147 RMS 0.008074258 Search for a local minimum. Step number 11 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 9 10 11 DE= -4.98D-03 DEPred=-3.64D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.6030D+00 7.3510D-01 Trust test= 1.37D+00 RLast= 2.45D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05318 0.10707 0.11177 0.13580 0.17086 Eigenvalues --- 0.17088 0.17105 0.17715 0.17823 0.17977 Eigenvalues --- 0.18187 0.19612 0.20951 0.21077 0.29603 Eigenvalues --- 0.55139 1.26502 2.73968 RFO step: Lambda=-4.03264047D-03 EMin= 5.31811460D-02 Quartic linear search produced a step of 0.73520. Iteration 1 RMS(Cart)= 0.03667346 RMS(Int)= 0.00074230 Iteration 2 RMS(Cart)= 0.00121796 RMS(Int)= 0.00012365 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00012365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12867 0.02271 0.03338 0.03504 0.06848 4.19715 R2 3.95744 0.00012 0.00524 0.00234 0.00758 3.96502 R3 3.95852 0.00011 0.00566 0.00227 0.00793 3.96645 R4 4.72340 -0.00375 -0.11469 -0.00775 -0.12250 4.60091 R5 4.13633 0.02295 0.03498 0.03567 0.07071 4.20704 R6 4.73724 -0.00320 -0.11119 -0.00637 -0.11762 4.61962 R7 4.23713 -0.00356 0.02583 -0.04481 -0.01898 4.21815 R8 3.96348 -0.00012 0.00637 0.00128 0.00765 3.97113 A1 1.90968 -0.00054 -0.00942 -0.00221 -0.01177 1.89791 A2 1.90776 -0.00053 -0.01079 -0.00249 -0.01346 1.89431 A3 1.49462 0.01351 -0.00165 0.02781 0.02619 1.52081 A4 2.20155 -0.00618 0.01454 -0.01115 0.00315 2.20470 A5 1.91128 0.00042 0.00153 0.00114 0.00267 1.91395 A6 1.90907 0.00040 -0.00018 0.00085 0.00069 1.90976 A7 1.49001 0.01330 -0.00275 0.02728 0.02453 1.51455 A8 1.91496 -0.00066 -0.01053 -0.00373 -0.01445 1.90051 A9 1.88065 0.00034 -0.01188 -0.00020 -0.01223 1.86842 A10 1.90210 0.00064 0.00139 0.00102 0.00244 1.90453 A11 1.88444 0.00119 -0.00103 0.00279 0.00172 1.88616 A12 2.24353 -0.00698 0.01736 -0.01198 0.00510 2.24863 A13 1.79495 -0.02206 -0.03133 -0.04232 -0.07342 1.72153 A14 1.50360 -0.00475 0.03574 -0.01278 0.02270 1.52630 D1 1.90777 0.00501 0.00018 0.01022 0.01023 1.91800 D2 -1.90021 -0.00515 0.00081 -0.01092 -0.00991 -1.91012 D3 0.00257 -0.00010 -0.00044 -0.00054 -0.00096 0.00160 D4 -0.00219 0.00006 0.00028 0.00042 0.00075 -0.00145 D5 -1.90576 -0.00410 0.01078 -0.00698 0.00382 -1.90194 D6 1.89925 0.00418 -0.01175 0.00742 -0.00432 1.89493 D7 -0.00256 0.00010 0.00045 0.00054 0.00096 -0.00160 D8 1.89148 0.00542 0.00052 0.01108 0.01138 1.90286 D9 -1.87710 -0.00528 0.00266 -0.01084 -0.00803 -1.88513 D10 0.00219 -0.00006 -0.00028 -0.00042 -0.00075 0.00144 D11 -1.90505 -0.00386 0.01173 -0.00567 0.00606 -1.89899 D12 1.87280 0.00450 -0.01367 0.00799 -0.00573 1.86707 Item Value Threshold Converged? Maximum Force 0.022947 0.000450 NO RMS Force 0.008074 0.000300 NO Maximum Displacement 0.091664 0.001800 NO RMS Displacement 0.037061 0.001200 NO Predicted change in Energy=-3.408516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.691833 0.724367 0.004647 2 13 0 1.691154 3.110853 -0.012731 3 17 0 -0.528473 2.939379 -0.001526 4 17 0 -1.406601 0.106286 1.878015 5 17 0 -1.410631 0.103100 -1.866975 6 35 0 1.742169 0.666808 -0.003146 7 35 0 2.348958 3.848095 -2.014293 8 17 0 2.266996 3.782279 1.893474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.372572 0.000000 3 Cl 2.221037 2.226269 0.000000 4 Cl 2.098196 4.711521 3.511439 0.000000 5 Cl 2.098955 4.701688 3.507504 3.744994 0.000000 6 Br 2.434695 2.444597 3.212538 3.710485 3.705641 7 Br 4.804186 2.232148 3.627204 6.576886 5.308597 8 Cl 4.655444 2.101434 3.480826 5.196968 6.418900 6 7 8 6 Br 0.000000 7 Br 3.812283 0.000000 8 Cl 3.684939 3.909181 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.966991 -0.273010 -0.230549 2 13 0 1.301414 0.557354 -0.182931 3 17 0 -0.301313 0.087314 -1.654869 4 17 0 -3.346483 1.299402 -0.394715 5 17 0 -2.413693 -2.323880 -0.231288 6 35 0 -0.383037 0.209876 1.554290 7 35 0 2.758702 -1.132817 -0.136910 8 17 0 1.679385 2.619896 -0.321073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5593534 0.2871383 0.2450983 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1752.0303396614 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.78D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002026 -0.000295 -0.001917 Ang= -0.32 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53408620 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.006980514 -0.007485128 -0.000131144 2 13 0.007490070 -0.007113083 0.000902509 3 17 -0.021665894 0.021141435 -0.000166542 4 17 -0.002151767 -0.001795937 -0.002256080 5 17 -0.002213102 -0.001824773 0.002284886 6 35 0.007486599 -0.007868897 0.000042286 7 35 0.001905072 0.002481424 0.001888428 8 17 0.002168506 0.002464960 -0.002564344 ------------------------------------------------------------------- Cartesian Forces: Max 0.021665894 RMS 0.007370419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015458913 RMS 0.006119641 Search for a local minimum. Step number 12 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 10 11 12 DE= -4.64D-03 DEPred=-3.41D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.6030D+00 6.5380D-01 Trust test= 1.36D+00 RLast= 2.18D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06780 0.10747 0.11397 0.13396 0.17013 Eigenvalues --- 0.17088 0.17103 0.17914 0.17985 0.18092 Eigenvalues --- 0.18419 0.19403 0.20833 0.20987 0.28909 Eigenvalues --- 0.35282 1.26456 2.72805 RFO step: Lambda=-2.89251094D-03 EMin= 6.78010221D-02 Quartic linear search produced a step of 0.73194. Iteration 1 RMS(Cart)= 0.02974304 RMS(Int)= 0.00081645 Iteration 2 RMS(Cart)= 0.00100418 RMS(Int)= 0.00050763 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00050763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19715 0.01513 0.05013 0.02839 0.07896 4.27611 R2 3.96502 -0.00075 0.00555 -0.00294 0.00260 3.96762 R3 3.96645 -0.00074 0.00581 -0.00283 0.00298 3.96943 R4 4.60091 0.00322 -0.08966 0.03826 -0.05180 4.54911 R5 4.20704 0.01546 0.05175 0.02872 0.08090 4.28794 R6 4.61962 0.00347 -0.08609 0.03865 -0.04787 4.57175 R7 4.21815 -0.00031 -0.01389 0.03184 0.01795 4.23610 R8 3.97113 -0.00095 0.00560 -0.00324 0.00236 3.97349 A1 1.89791 0.00021 -0.00861 0.00286 -0.00615 1.89177 A2 1.89431 0.00032 -0.00985 0.00334 -0.00691 1.88740 A3 1.52081 0.01104 0.01917 0.02286 0.04204 1.56286 A4 2.20470 -0.00669 0.00231 -0.02013 -0.01810 2.18660 A5 1.91395 0.00059 0.00195 0.00275 0.00465 1.91859 A6 1.90976 0.00074 0.00050 0.00356 0.00405 1.91381 A7 1.51455 0.01087 0.01796 0.02261 0.04052 1.55507 A8 1.90051 0.00031 -0.01058 0.00357 -0.00744 1.89307 A9 1.86842 0.00103 -0.00895 0.00490 -0.00440 1.86402 A10 1.90453 0.00098 0.00178 0.00418 0.00599 1.91053 A11 1.88616 0.00126 0.00126 0.00405 0.00524 1.89140 A12 2.24863 -0.00752 0.00374 -0.02232 -0.01887 2.22976 A13 1.72153 -0.01509 -0.05374 -0.02333 -0.07520 1.64633 A14 1.52630 -0.00683 0.01661 -0.02214 -0.00737 1.51893 D1 1.91800 0.00441 0.00749 0.01113 0.01845 1.93646 D2 -1.91012 -0.00455 -0.00726 -0.01152 -0.01857 -1.92869 D3 0.00160 -0.00002 -0.00071 0.00018 -0.00051 0.00109 D4 -0.00145 0.00001 0.00055 -0.00017 0.00042 -0.00102 D5 -1.90194 -0.00424 0.00280 -0.01165 -0.00906 -1.91100 D6 1.89493 0.00432 -0.00316 0.01173 0.00878 1.90372 D7 -0.00160 0.00002 0.00071 -0.00018 0.00051 -0.00109 D8 1.90286 0.00480 0.00833 0.01220 0.02027 1.92313 D9 -1.88513 -0.00465 -0.00588 -0.01149 -0.01721 -1.90235 D10 0.00144 -0.00001 -0.00055 0.00017 -0.00042 0.00102 D11 -1.89899 -0.00417 0.00443 -0.01171 -0.00751 -1.90650 D12 1.86707 0.00465 -0.00419 0.01282 0.00878 1.87585 Item Value Threshold Converged? Maximum Force 0.015459 0.000450 NO RMS Force 0.006120 0.000300 NO Maximum Displacement 0.105476 0.001800 NO RMS Displacement 0.030033 0.001200 NO Predicted change in Energy=-2.560428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.665639 0.732380 0.005376 2 13 0 1.682996 3.083477 -0.011379 3 17 0 -0.584289 2.993728 -0.001614 4 17 0 -1.393582 0.101508 1.870935 5 17 0 -1.395774 0.098480 -1.859379 6 35 0 1.740689 0.664916 -0.001875 7 35 0 2.355016 3.838855 -2.012072 8 17 0 2.272319 3.767823 1.887474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.323255 0.000000 3 Cl 2.262822 2.269082 0.000000 4 Cl 2.099574 4.679805 3.539255 0.000000 5 Cl 2.100532 4.669489 3.534438 3.730315 0.000000 6 Br 2.407284 2.419267 3.290727 3.694388 3.688979 7 Br 4.779606 2.241646 3.660012 6.564868 5.299258 8 Cl 4.624695 2.102682 3.511137 5.184686 6.399834 6 7 8 6 Br 0.000000 7 Br 3.806859 0.000000 8 Cl 3.671553 3.901069 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.943067 -0.269935 -0.217073 2 13 0 1.275796 0.555186 -0.171004 3 17 0 -0.300640 0.082649 -1.733147 4 17 0 -3.341581 1.287434 -0.381295 5 17 0 -2.403777 -2.319321 -0.216700 6 35 0 -0.384894 0.209942 1.554038 7 35 0 2.758490 -1.125503 -0.127600 8 17 0 1.669449 2.616084 -0.308878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5569354 0.2872045 0.2465617 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1750.6211834068 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000426 0.000179 -0.001032 Ang= 0.13 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53754003 A.U. after 11 cycles NFock= 11 Conv=0.10D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000151807 -0.001006998 -0.000238523 2 13 0.001577300 -0.000078923 -0.001017723 3 17 -0.009786128 0.009541337 -0.000182655 4 17 -0.001453118 -0.001487721 -0.002229336 5 17 -0.001518564 -0.001518873 0.002317836 6 35 0.008345927 -0.008136893 0.000014741 7 35 0.000860743 0.000951532 0.003981554 8 17 0.001822032 0.001736539 -0.002645895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009786128 RMS 0.003965695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006885209 RMS 0.003646544 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -3.45D-03 DEPred=-2.56D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 1.6030D+00 5.1829D-01 Trust test= 1.35D+00 RLast= 1.73D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08367 0.10777 0.11454 0.13168 0.16760 Eigenvalues --- 0.17088 0.17097 0.18129 0.18233 0.18299 Eigenvalues --- 0.18370 0.18825 0.20577 0.20807 0.22258 Eigenvalues --- 0.29944 1.26164 2.71497 RFO step: Lambda=-1.27710129D-03 EMin= 8.36712464D-02 Quartic linear search produced a step of 0.71428. Iteration 1 RMS(Cart)= 0.02725739 RMS(Int)= 0.00056689 Iteration 2 RMS(Cart)= 0.00053166 RMS(Int)= 0.00044116 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27611 0.00671 0.05640 0.00473 0.06146 4.33758 R2 3.96762 -0.00103 0.00186 -0.00291 -0.00105 3.96657 R3 3.96943 -0.00107 0.00213 -0.00334 -0.00122 3.96821 R4 4.54911 0.00569 -0.03700 0.04373 0.00642 4.55553 R5 4.28794 0.00689 0.05779 0.00452 0.06263 4.35057 R6 4.57175 0.00539 -0.03419 0.04277 0.00826 4.58002 R7 4.23610 -0.00297 0.01282 -0.03104 -0.01822 4.21788 R8 3.97349 -0.00132 0.00168 -0.00417 -0.00249 3.97100 A1 1.89177 0.00094 -0.00439 0.00655 0.00168 1.89345 A2 1.88740 0.00104 -0.00493 0.00727 0.00182 1.88922 A3 1.56286 0.00556 0.03003 0.00627 0.03616 1.59902 A4 2.18660 -0.00553 -0.01293 -0.01834 -0.03145 2.15515 A5 1.91859 0.00074 0.00332 0.00284 0.00590 1.92449 A6 1.91381 0.00088 0.00290 0.00380 0.00644 1.92025 A7 1.55507 0.00556 0.02894 0.00652 0.03527 1.59034 A8 1.89307 0.00091 -0.00531 0.00630 0.00046 1.89353 A9 1.86402 0.00163 -0.00315 0.00923 0.00558 1.86960 A10 1.91053 0.00099 0.00428 0.00340 0.00750 1.91802 A11 1.89140 0.00129 0.00374 0.00508 0.00849 1.89989 A12 2.22976 -0.00624 -0.01348 -0.02077 -0.03443 2.19533 A13 1.64633 -0.00629 -0.05371 0.00168 -0.05041 1.59593 A14 1.51893 -0.00483 -0.00526 -0.01448 -0.02103 1.49790 D1 1.93646 0.00281 0.01318 0.00590 0.01914 1.95560 D2 -1.92869 -0.00302 -0.01326 -0.00713 -0.02044 -1.94913 D3 0.00109 -0.00004 -0.00036 -0.00010 -0.00047 0.00062 D4 -0.00102 0.00004 0.00030 0.00010 0.00043 -0.00059 D5 -1.91100 -0.00317 -0.00647 -0.00964 -0.01642 -1.92742 D6 1.90372 0.00333 0.00627 0.01065 0.01727 1.92098 D7 -0.00109 0.00004 0.00036 0.00010 0.00047 -0.00062 D8 1.92313 0.00313 0.01448 0.00666 0.02113 1.94426 D9 -1.90235 -0.00320 -0.01229 -0.00808 -0.02051 -1.92286 D10 0.00102 -0.00004 -0.00030 -0.00010 -0.00043 0.00059 D11 -1.90650 -0.00316 -0.00537 -0.00959 -0.01533 -1.92183 D12 1.87585 0.00370 0.00627 0.01234 0.01895 1.89480 Item Value Threshold Converged? Maximum Force 0.006885 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.079665 0.001800 NO RMS Displacement 0.027340 0.001200 NO Predicted change in Energy=-1.312929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.651035 0.739788 0.004474 2 13 0 1.675523 3.068147 -0.012027 3 17 0 -0.626446 3.034988 -0.003805 4 17 0 -1.398882 0.088874 1.854583 5 17 0 -1.401208 0.083707 -1.843858 6 35 0 1.757811 0.645924 -0.002171 7 35 0 2.365273 3.843516 -1.988106 8 17 0 2.290702 3.776224 1.868376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.291564 0.000000 3 Cl 2.295346 2.302222 0.000000 4 Cl 2.099016 4.670360 3.567892 0.000000 5 Cl 2.099889 4.661412 3.563161 3.698446 0.000000 6 Br 2.410684 2.423640 3.375250 3.704397 3.699635 7 Br 4.764621 2.232004 3.679884 6.559913 5.323847 8 Cl 4.620378 2.101365 3.544607 5.216298 6.406681 6 7 8 6 Br 0.000000 7 Br 3.812812 0.000000 8 Cl 3.685335 3.857790 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.930515 -0.252055 -0.214774 2 13 0 1.265194 0.535222 -0.169699 3 17 0 -0.297797 0.071770 -1.795274 4 17 0 -3.337756 1.296058 -0.384737 5 17 0 -2.443602 -2.288282 -0.207259 6 35 0 -0.385854 0.216505 1.575721 7 35 0 2.751792 -1.128988 -0.122033 8 17 0 1.716880 2.582556 -0.311607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5554000 0.2840747 0.2470247 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1745.6782518460 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.77D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001639 0.000305 0.004025 Ang= 0.50 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53925531 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002234095 0.002113450 -0.000234683 2 13 -0.002120913 0.001457398 0.000814161 3 17 -0.001082905 0.000736038 -0.000035683 4 17 -0.000687649 -0.000914114 -0.001549955 5 17 -0.000754932 -0.000947568 0.001632032 6 35 0.004647637 -0.004389465 0.000089240 7 35 0.001109259 0.001069513 0.001033805 8 17 0.001123598 0.000874748 -0.001748916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647637 RMS 0.001776716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920218 RMS 0.001637992 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -1.72D-03 DEPred=-1.31D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.6030D+00 4.1260D-01 Trust test= 1.31D+00 RLast= 1.38D-01 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08684 0.10791 0.11022 0.11947 0.15833 Eigenvalues --- 0.16487 0.17088 0.17114 0.18523 0.18591 Eigenvalues --- 0.18653 0.19106 0.20303 0.20503 0.20670 Eigenvalues --- 0.30595 1.25811 2.70531 RFO step: Lambda=-3.93473901D-04 EMin= 8.68388194D-02 Quartic linear search produced a step of 0.41885. Iteration 1 RMS(Cart)= 0.01969728 RMS(Int)= 0.00018458 Iteration 2 RMS(Cart)= 0.00014823 RMS(Int)= 0.00012677 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33758 0.00053 0.02574 -0.00946 0.01632 4.35390 R2 3.96657 -0.00084 -0.00044 -0.00258 -0.00302 3.96355 R3 3.96821 -0.00087 -0.00051 -0.00280 -0.00331 3.96490 R4 4.55553 0.00392 0.00269 0.02583 0.02848 4.58401 R5 4.35057 0.00087 0.02623 -0.00971 0.01656 4.36713 R6 4.58002 0.00362 0.00346 0.02488 0.02830 4.60831 R7 4.21788 -0.00020 -0.00763 0.01042 0.00278 4.22066 R8 3.97100 -0.00094 -0.00104 -0.00277 -0.00381 3.96719 A1 1.89345 0.00114 0.00070 0.00617 0.00670 1.90015 A2 1.88922 0.00128 0.00076 0.00714 0.00770 1.89692 A3 1.59902 0.00082 0.01515 -0.00273 0.01231 1.61133 A4 2.15515 -0.00338 -0.01317 -0.01240 -0.02560 2.12955 A5 1.92449 0.00063 0.00247 0.00199 0.00430 1.92880 A6 1.92025 0.00080 0.00270 0.00311 0.00563 1.92587 A7 1.59034 0.00081 0.01477 -0.00243 0.01224 1.60257 A8 1.89353 0.00121 0.00019 0.00685 0.00685 1.90038 A9 1.86960 0.00149 0.00234 0.00746 0.00959 1.87919 A10 1.91802 0.00092 0.00314 0.00335 0.00634 1.92436 A11 1.89989 0.00089 0.00356 0.00307 0.00641 1.90630 A12 2.19533 -0.00382 -0.01442 -0.01428 -0.02872 2.16661 A13 1.59593 -0.00021 -0.02111 0.01027 -0.01054 1.58538 A14 1.49790 -0.00142 -0.00881 -0.00511 -0.01401 1.48390 D1 1.95560 0.00118 0.00802 0.00242 0.01055 1.96614 D2 -1.94913 -0.00134 -0.00856 -0.00317 -0.01186 -1.96099 D3 0.00062 0.00002 -0.00020 0.00029 0.00009 0.00071 D4 -0.00059 -0.00002 0.00018 -0.00027 -0.00008 -0.00068 D5 -1.92742 -0.00168 -0.00688 -0.00616 -0.01315 -1.94058 D6 1.92098 0.00182 0.00723 0.00683 0.01420 1.93518 D7 -0.00062 -0.00002 0.00020 -0.00029 -0.00009 -0.00071 D8 1.94426 0.00144 0.00885 0.00343 0.01238 1.95664 D9 -1.92286 -0.00143 -0.00859 -0.00371 -0.01247 -1.93533 D10 0.00059 0.00002 -0.00018 0.00027 0.00008 0.00068 D11 -1.92183 -0.00174 -0.00642 -0.00665 -0.01323 -1.93506 D12 1.89480 0.00202 0.00794 0.00774 0.01583 1.91064 Item Value Threshold Converged? Maximum Force 0.003920 0.000450 NO RMS Force 0.001638 0.000300 NO Maximum Displacement 0.034451 0.001800 NO RMS Displacement 0.019694 0.001200 NO Predicted change in Energy=-3.434711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.651619 0.741985 0.004089 2 13 0 1.671915 3.066906 -0.011266 3 17 0 -0.638965 3.045919 -0.004188 4 17 0 -1.414141 0.074388 1.840401 5 17 0 -1.416859 0.067401 -1.829357 6 35 0 1.771560 0.630349 -0.001129 7 35 0 2.381570 3.861746 -1.974182 8 17 0 2.308277 3.792473 1.853098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.286990 0.000000 3 Cl 2.303983 2.310986 0.000000 4 Cl 2.097420 4.680553 3.582374 0.000000 5 Cl 2.098137 4.673651 3.578817 3.669766 0.000000 6 Br 2.425755 2.438615 3.412568 3.721427 3.718245 7 Br 4.779822 2.233478 3.697308 6.580468 5.370856 8 Cl 4.635224 2.099347 3.562736 5.261247 6.427541 6 7 8 6 Br 0.000000 7 Br 3.834968 0.000000 8 Cl 3.704760 3.828609 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.933134 -0.240107 -0.219250 2 13 0 1.263957 0.522084 -0.174798 3 17 0 -0.298667 0.063444 -1.814465 4 17 0 -3.346297 1.299851 -0.394376 5 17 0 -2.488951 -2.263218 -0.202872 6 35 0 -0.389297 0.225034 1.593070 7 35 0 2.761252 -1.134263 -0.119628 8 17 0 1.762202 2.556236 -0.320512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557038 0.2798195 0.2455651 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1739.5116918929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001805 0.000267 0.003252 Ang= 0.43 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53970161 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001128293 0.002070325 -0.000186990 2 13 -0.001787003 0.000769317 -0.000105518 3 17 0.001549362 -0.001818125 -0.000018127 4 17 -0.000296012 -0.000487401 -0.000692230 5 17 -0.000348188 -0.000511155 0.000761748 6 35 0.001015866 -0.000751486 0.000056410 7 35 0.000384392 0.000313083 0.000989307 8 17 0.000609877 0.000415442 -0.000804600 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070325 RMS 0.000932749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893099 RMS 0.000814400 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -4.46D-04 DEPred=-3.43D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 1.6030D+00 2.3276D-01 Trust test= 1.30D+00 RLast= 7.76D-02 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07896 0.08516 0.10791 0.11811 0.15479 Eigenvalues --- 0.16338 0.17088 0.17109 0.18642 0.18714 Eigenvalues --- 0.18770 0.19199 0.19819 0.20168 0.20553 Eigenvalues --- 0.31535 1.25628 2.70261 RFO step: Lambda=-1.16135442D-04 EMin= 7.89605920D-02 Quartic linear search produced a step of 0.37234. Iteration 1 RMS(Cart)= 0.01299379 RMS(Int)= 0.00005757 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00002589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35390 -0.00124 0.00608 -0.01206 -0.00599 4.34791 R2 3.96355 -0.00034 -0.00112 -0.00028 -0.00141 3.96214 R3 3.96490 -0.00038 -0.00123 -0.00049 -0.00172 3.96318 R4 4.58401 0.00119 0.01060 0.00585 0.01646 4.60047 R5 4.36713 -0.00096 0.00617 -0.01224 -0.00608 4.36105 R6 4.60831 0.00091 0.01054 0.00514 0.01568 4.62399 R7 4.22066 -0.00063 0.00104 -0.00556 -0.00452 4.21614 R8 3.96719 -0.00039 -0.00142 -0.00038 -0.00180 3.96539 A1 1.90015 0.00084 0.00250 0.00394 0.00641 1.90655 A2 1.89692 0.00094 0.00287 0.00460 0.00743 1.90435 A3 1.61133 -0.00082 0.00458 -0.00507 -0.00051 1.61083 A4 2.12955 -0.00164 -0.00953 -0.00585 -0.01538 2.11416 A5 1.92880 0.00042 0.00160 0.00110 0.00266 1.93146 A6 1.92587 0.00055 0.00209 0.00183 0.00388 1.92975 A7 1.60257 -0.00081 0.00456 -0.00483 -0.00030 1.60228 A8 1.90038 0.00086 0.00255 0.00417 0.00669 1.90706 A9 1.87919 0.00103 0.00357 0.00478 0.00831 1.88750 A10 1.92436 0.00062 0.00236 0.00189 0.00421 1.92858 A11 1.90630 0.00056 0.00239 0.00186 0.00420 1.91050 A12 2.16661 -0.00189 -0.01070 -0.00700 -0.01770 2.14891 A13 1.58538 0.00132 -0.00393 0.00904 0.00512 1.59050 A14 1.48390 0.00032 -0.00522 0.00086 -0.00431 1.47958 D1 1.96614 0.00030 0.00393 0.00005 0.00401 1.97015 D2 -1.96099 -0.00043 -0.00441 -0.00076 -0.00521 -1.96620 D3 0.00071 0.00001 0.00003 0.00010 0.00014 0.00085 D4 -0.00068 -0.00001 -0.00003 -0.00010 -0.00013 -0.00081 D5 -1.94058 -0.00065 -0.00490 -0.00246 -0.00737 -1.94795 D6 1.93518 0.00077 0.00529 0.00313 0.00844 1.94362 D7 -0.00071 -0.00001 -0.00003 -0.00010 -0.00014 -0.00085 D8 1.95664 0.00048 0.00461 0.00080 0.00544 1.96209 D9 -1.93533 -0.00048 -0.00464 -0.00112 -0.00580 -1.94113 D10 0.00068 0.00001 0.00003 0.00010 0.00013 0.00080 D11 -1.93506 -0.00069 -0.00492 -0.00278 -0.00773 -1.94279 D12 1.91064 0.00089 0.00590 0.00366 0.00959 1.92022 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.024957 0.001800 NO RMS Displacement 0.012981 0.001200 NO Predicted change in Energy=-9.117783D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.655642 0.742480 0.003419 2 13 0 1.670684 3.069875 -0.011326 3 17 0 -0.636922 3.043203 -0.004811 4 17 0 -1.425879 0.064439 1.831817 5 17 0 -1.429572 0.055593 -1.820744 6 35 0 1.775995 0.625253 -0.000858 7 35 0 2.392099 3.874644 -1.963156 8 17 0 2.320975 3.805680 1.843123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.290710 0.000000 3 Cl 2.300814 2.307770 0.000000 4 Cl 2.096675 4.692390 3.587296 0.000000 5 Cl 2.097225 4.687374 3.584929 3.652574 0.000000 6 Br 2.434464 2.446911 3.415943 3.731650 3.729900 7 Br 4.792347 2.231084 3.701537 6.595183 5.404683 8 Cl 4.650586 2.098396 3.570068 5.294897 6.446214 6 7 8 6 Br 0.000000 7 Br 3.845613 0.000000 8 Cl 3.716501 3.807569 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.938123 -0.231827 -0.223275 2 13 0 1.267015 0.512423 -0.179037 3 17 0 -0.299518 0.059321 -1.811970 4 17 0 -3.352544 1.305793 -0.399866 5 17 0 -2.522900 -2.245753 -0.201092 6 35 0 -0.390580 0.229480 1.598517 7 35 0 2.766516 -1.138527 -0.119052 8 17 0 1.796529 2.537631 -0.325379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579259 0.2773370 0.2443998 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1737.0476560729 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000919 0.000106 0.002536 Ang= 0.31 deg. ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7469.53982107 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000030736 0.001073851 -0.000105685 2 13 -0.000898675 -0.000326378 0.000177024 3 17 0.001188143 -0.001467277 0.000002545 4 17 -0.000121540 -0.000216130 -0.000215139 5 17 -0.000161836 -0.000230715 0.000251500 6 35 -0.000517819 0.000704825 0.000044300 7 35 0.000268839 0.000280095 0.000076445 8 17 0.000273626 0.000181729 -0.000230990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467277 RMS 0.000540466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009537 RMS 0.000454165 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -1.19D-04 DEPred=-9.12D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.32D-02 DXNew= 1.6030D+00 1.2953D-01 Trust test= 1.31D+00 RLast= 4.32D-02 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06517 0.07832 0.10788 0.12192 0.14630 Eigenvalues --- 0.16298 0.17088 0.17105 0.18658 0.18719 Eigenvalues --- 0.18785 0.19129 0.19241 0.20136 0.20526 Eigenvalues --- 0.30662 1.25568 2.70269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.88316507D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42384 -0.42384 Iteration 1 RMS(Cart)= 0.00761488 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34791 -0.00098 -0.00254 -0.00671 -0.00925 4.33866 R2 3.96214 -0.00007 -0.00060 0.00026 -0.00033 3.96181 R3 3.96318 -0.00009 -0.00073 0.00022 -0.00051 3.96267 R4 4.60047 -0.00018 0.00698 -0.00369 0.00328 4.60375 R5 4.36105 -0.00070 -0.00258 -0.00672 -0.00929 4.35176 R6 4.62399 -0.00037 0.00664 -0.00399 0.00265 4.62665 R7 4.21614 0.00012 -0.00192 0.00311 0.00119 4.21733 R8 3.96539 -0.00006 -0.00076 0.00041 -0.00035 3.96505 A1 1.90655 0.00042 0.00271 0.00141 0.00412 1.91068 A2 1.90435 0.00050 0.00315 0.00178 0.00493 1.90927 A3 1.61083 -0.00083 -0.00022 -0.00334 -0.00355 1.60727 A4 2.11416 -0.00065 -0.00652 -0.00171 -0.00824 2.10593 A5 1.93146 0.00023 0.00113 0.00058 0.00171 1.93317 A6 1.92975 0.00032 0.00165 0.00099 0.00263 1.93238 A7 1.60228 -0.00084 -0.00013 -0.00325 -0.00338 1.59890 A8 1.90706 0.00045 0.00283 0.00157 0.00440 1.91146 A9 1.88750 0.00050 0.00352 0.00166 0.00518 1.89268 A10 1.92858 0.00038 0.00179 0.00118 0.00297 1.93154 A11 1.91050 0.00028 0.00178 0.00072 0.00250 1.91300 A12 2.14891 -0.00077 -0.00750 -0.00212 -0.00962 2.13929 A13 1.59050 0.00101 0.00217 0.00416 0.00634 1.59684 A14 1.47958 0.00066 -0.00183 0.00243 0.00059 1.48017 D1 1.97015 0.00002 0.00170 -0.00036 0.00133 1.97149 D2 -1.96620 -0.00010 -0.00221 -0.00002 -0.00223 -1.96843 D3 0.00085 0.00002 0.00006 0.00006 0.00012 0.00097 D4 -0.00081 -0.00002 -0.00005 -0.00006 -0.00011 -0.00092 D5 -1.94795 -0.00017 -0.00312 -0.00030 -0.00342 -1.95137 D6 1.94362 0.00024 0.00358 0.00066 0.00424 1.94786 D7 -0.00085 -0.00002 -0.00006 -0.00006 -0.00012 -0.00097 D8 1.96209 0.00014 0.00231 0.00022 0.00252 1.96461 D9 -1.94113 -0.00009 -0.00246 0.00008 -0.00238 -1.94351 D10 0.00080 0.00002 0.00005 0.00006 0.00011 0.00092 D11 -1.94279 -0.00019 -0.00328 -0.00051 -0.00378 -1.94657 D12 1.92022 0.00027 0.00406 0.00070 0.00477 1.92499 Item Value Threshold Converged? Maximum Force 0.001010 0.000450 NO RMS Force 0.000454 0.000300 NO Maximum Displacement 0.015770 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-2.791055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.658484 0.742376 0.003051 2 13 0 1.670246 3.071870 -0.011203 3 17 0 -0.632352 3.038133 -0.005103 4 17 0 -1.432628 0.058697 1.827495 5 17 0 -1.437039 0.048431 -1.816155 6 35 0 1.774923 0.625816 -0.000486 7 35 0 2.398932 3.882989 -1.958421 8 17 0 2.328139 3.812856 1.838287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.293893 0.000000 3 Cl 2.295920 2.302853 0.000000 4 Cl 2.096500 4.699771 3.588300 0.000000 5 Cl 2.096955 4.696196 3.586886 3.643668 0.000000 6 Br 2.436200 2.448316 3.407971 3.735174 3.734532 7 Br 4.801939 2.231715 3.703770 6.605999 5.425749 8 Cl 4.660028 2.098213 3.572505 5.313868 6.457741 6 7 8 6 Br 0.000000 7 Br 3.851242 0.000000 8 Cl 3.720800 3.798015 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.941682 -0.228005 -0.225060 2 13 0 1.268625 0.508000 -0.180860 3 17 0 -0.300615 0.057904 -1.805062 4 17 0 -3.357231 1.308331 -0.401698 5 17 0 -2.541632 -2.237147 -0.199964 6 35 0 -0.391474 0.231348 1.597280 7 35 0 2.771541 -1.140622 -0.118851 8 17 0 1.814030 2.528833 -0.326692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600823 0.2760805 0.2435781 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.2917046335 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000370 0.000037 0.001205 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53985545 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000298164 0.000188443 -0.000049240 2 13 0.000055879 -0.000504191 -0.000034215 3 17 0.000257083 -0.000507458 -0.000004530 4 17 -0.000040489 -0.000065444 -0.000009265 5 17 -0.000067446 -0.000069126 0.000028711 6 35 -0.000626023 0.000806691 0.000018395 7 35 0.000040164 0.000087700 0.000061052 8 17 0.000082668 0.000063384 -0.000010907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806691 RMS 0.000273261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583230 RMS 0.000214024 Search for a local minimum. Step number 17 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 11 12 13 14 15 16 17 DE= -3.44D-05 DEPred=-2.79D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.6030D+00 7.4368D-02 Trust test= 1.23D+00 RLast= 2.48D-02 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06126 0.09347 0.10787 0.11993 0.12258 Eigenvalues --- 0.16297 0.17088 0.17105 0.18618 0.18655 Eigenvalues --- 0.18769 0.18909 0.19230 0.20137 0.20525 Eigenvalues --- 0.28377 1.25556 2.70279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.94456247D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65021 -0.90065 0.25044 Iteration 1 RMS(Cart)= 0.00289159 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33866 -0.00029 -0.00451 0.00093 -0.00358 4.33508 R2 3.96181 0.00003 0.00014 0.00014 0.00028 3.96209 R3 3.96267 0.00002 0.00010 0.00008 0.00018 3.96285 R4 4.60375 -0.00040 -0.00199 -0.00237 -0.00436 4.59939 R5 4.35176 -0.00005 -0.00452 0.00105 -0.00347 4.34829 R6 4.62665 -0.00058 -0.00220 -0.00245 -0.00465 4.62199 R7 4.21733 -0.00001 0.00191 -0.00245 -0.00054 4.21679 R8 3.96505 0.00004 0.00022 0.00006 0.00029 3.96533 A1 1.91068 0.00012 0.00108 0.00023 0.00131 1.91198 A2 1.90927 0.00017 0.00134 0.00039 0.00174 1.91101 A3 1.60727 -0.00042 -0.00218 -0.00016 -0.00234 1.60493 A4 2.10593 -0.00017 -0.00150 -0.00119 -0.00270 2.10323 A5 1.93317 0.00010 0.00044 0.00041 0.00086 1.93402 A6 1.93238 0.00015 0.00074 0.00062 0.00136 1.93375 A7 1.59890 -0.00043 -0.00212 -0.00017 -0.00228 1.59662 A8 1.91146 0.00014 0.00119 0.00019 0.00138 1.91284 A9 1.89268 0.00016 0.00129 0.00047 0.00176 1.89444 A10 1.93154 0.00018 0.00087 0.00080 0.00168 1.93322 A11 1.91300 0.00011 0.00057 0.00051 0.00109 1.91408 A12 2.13929 -0.00021 -0.00182 -0.00143 -0.00325 2.13604 A13 1.59684 0.00038 0.00284 -0.00055 0.00229 1.59913 A14 1.48017 0.00047 0.00146 0.00088 0.00234 1.48251 D1 1.97149 -0.00004 -0.00014 0.00037 0.00023 1.97171 D2 -1.96843 -0.00001 -0.00015 -0.00073 -0.00087 -1.96930 D3 0.00097 0.00001 0.00005 -0.00005 0.00000 0.00097 D4 -0.00092 -0.00001 -0.00004 0.00005 0.00000 -0.00092 D5 -1.95137 0.00002 -0.00038 -0.00021 -0.00059 -1.95196 D6 1.94786 0.00003 0.00064 0.00052 0.00116 1.94902 D7 -0.00097 -0.00001 -0.00005 0.00005 0.00000 -0.00097 D8 1.96461 0.00004 0.00028 0.00087 0.00115 1.96576 D9 -1.94351 0.00001 -0.00009 -0.00050 -0.00059 -1.94410 D10 0.00092 0.00001 0.00004 -0.00005 0.00000 0.00091 D11 -1.94657 0.00001 -0.00053 -0.00032 -0.00084 -1.94741 D12 1.92499 0.00003 0.00070 0.00047 0.00117 1.92616 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.005651 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-5.262572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.659070 0.742060 0.002801 2 13 0 1.670493 3.072125 -0.011335 3 17 0 -0.630232 3.035887 -0.005533 4 17 0 -1.434422 0.056823 1.826317 5 17 0 -1.439385 0.045440 -1.814739 6 35 0 1.772168 0.628410 -0.000422 7 35 0 2.401316 3.885675 -1.956409 8 17 0 2.330869 3.814747 1.836786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.294885 0.000000 3 Cl 2.294023 2.301018 0.000000 4 Cl 2.096648 4.702075 3.588485 0.000000 5 Cl 2.097051 4.699407 3.587579 3.641077 0.000000 6 Br 2.433895 2.445853 3.401102 3.734422 3.734390 7 Br 4.804870 2.231430 3.703828 6.609237 5.433089 8 Cl 4.663115 2.098364 3.573357 5.319730 6.461898 6 7 8 6 Br 0.000000 7 Br 3.851167 0.000000 8 Cl 3.720245 3.794512 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.942830 -0.226592 -0.224736 2 13 0 1.269216 0.506256 -0.180481 3 17 0 -0.301004 0.057533 -1.801511 4 17 0 -3.358407 1.309947 -0.401165 5 17 0 -2.548422 -2.234132 -0.198980 6 35 0 -0.391542 0.231430 1.593935 7 35 0 2.772997 -1.141197 -0.118686 8 17 0 1.819956 2.525840 -0.325749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5614270 0.2758248 0.2433161 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.6441396660 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000003 0.000444 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53986267 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000022663 -0.000071906 -0.000015901 2 13 0.000279662 -0.000254815 0.000068027 3 17 -0.000195812 -0.000050191 -0.000005428 4 17 -0.000004889 -0.000014773 0.000007833 5 17 -0.000024253 -0.000011930 0.000000081 6 35 -0.000122443 0.000306188 0.000005202 7 35 0.000031352 0.000083772 -0.000078864 8 17 0.000013720 0.000013653 0.000019049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306188 RMS 0.000115354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247691 RMS 0.000081073 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -7.21D-06 DEPred=-5.26D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.6030D+00 3.3912D-02 Trust test= 1.37D+00 RLast= 1.13D-02 DXMaxT set to 9.53D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06038 0.08494 0.10645 0.11229 0.12628 Eigenvalues --- 0.16303 0.17088 0.17108 0.18375 0.18634 Eigenvalues --- 0.18755 0.18826 0.19239 0.20153 0.20528 Eigenvalues --- 0.25001 1.25494 2.70047 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-4.79646407D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26949 -0.31308 0.02787 0.01573 Iteration 1 RMS(Cart)= 0.00086206 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33508 0.00001 -0.00047 0.00084 0.00037 4.33545 R2 3.96209 0.00002 0.00011 -0.00004 0.00007 3.96216 R3 3.96285 0.00001 0.00010 -0.00006 0.00003 3.96289 R4 4.59939 -0.00004 -0.00158 -0.00017 -0.00175 4.59765 R5 4.34829 0.00025 -0.00043 0.00095 0.00052 4.34881 R6 4.62199 -0.00023 -0.00162 -0.00029 -0.00191 4.62009 R7 4.21679 0.00011 -0.00013 0.00102 0.00089 4.21768 R8 3.96533 0.00002 0.00012 -0.00001 0.00011 3.96544 A1 1.91198 0.00001 0.00007 0.00005 0.00013 1.91211 A2 1.91101 0.00004 0.00014 0.00016 0.00030 1.91131 A3 1.60493 -0.00013 -0.00047 -0.00016 -0.00063 1.60430 A4 2.10323 -0.00003 -0.00013 -0.00044 -0.00056 2.10267 A5 1.93402 0.00003 0.00011 0.00016 0.00027 1.93430 A6 1.93375 0.00006 0.00019 0.00030 0.00050 1.93425 A7 1.59662 -0.00014 -0.00046 -0.00016 -0.00062 1.59600 A8 1.91284 0.00002 0.00007 0.00005 0.00013 1.91296 A9 1.89444 0.00003 0.00012 0.00013 0.00025 1.89469 A10 1.93322 0.00008 0.00026 0.00045 0.00071 1.93393 A11 1.91408 0.00002 0.00012 0.00015 0.00027 1.91435 A12 2.13604 -0.00004 -0.00018 -0.00052 -0.00070 2.13533 A13 1.59913 0.00008 0.00026 -0.00008 0.00018 1.59931 A14 1.48251 0.00018 0.00067 0.00040 0.00107 1.48358 D1 1.97171 -0.00002 -0.00006 0.00007 0.00001 1.97173 D2 -1.96930 -0.00001 -0.00005 -0.00034 -0.00039 -1.96969 D3 0.00097 0.00000 -0.00001 -0.00005 -0.00005 0.00092 D4 -0.00092 0.00000 0.00001 0.00004 0.00005 -0.00087 D5 -1.95196 0.00003 0.00011 0.00002 0.00013 -1.95183 D6 1.94902 0.00000 0.00000 0.00021 0.00020 1.94922 D7 -0.00097 0.00000 0.00001 0.00004 0.00005 -0.00091 D8 1.96576 0.00004 0.00011 0.00048 0.00059 1.96635 D9 -1.94410 0.00002 0.00004 -0.00008 -0.00004 -1.94414 D10 0.00091 0.00000 -0.00001 -0.00004 -0.00005 0.00086 D11 -1.94741 0.00002 0.00006 -0.00011 -0.00005 -1.94747 D12 1.92616 -0.00002 -0.00004 0.00006 0.00002 1.92617 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-6.161292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.659195 0.741647 0.002740 2 13 0 1.670899 3.072066 -0.011350 3 17 0 -0.630097 3.035666 -0.005774 4 17 0 -1.434812 0.056380 1.826177 5 17 0 -1.440052 0.044378 -1.814339 6 35 0 1.771178 0.629304 -0.000366 7 35 0 2.402262 3.886803 -1.956265 8 17 0 2.331555 3.814923 1.836642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.294220 2.301291 0.000000 4 Cl 2.096687 4.702798 3.588838 0.000000 5 Cl 2.097069 4.700604 3.588138 3.640539 0.000000 6 Br 2.432970 2.444844 3.399519 3.734016 3.734252 7 Br 4.806477 2.231901 3.704599 6.610760 5.435784 8 Cl 4.663990 2.098423 3.573950 5.320928 6.463102 6 7 8 6 Br 0.000000 7 Br 3.851637 0.000000 8 Cl 3.719784 3.794247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.943383 -0.226472 -0.224338 2 13 0 1.269380 0.506041 -0.180018 3 17 0 -0.301165 0.057168 -1.801079 4 17 0 -3.358887 1.310155 -0.401036 5 17 0 -2.550232 -2.233649 -0.198396 6 35 0 -0.391694 0.231532 1.592758 7 35 0 2.774055 -1.141248 -0.118560 8 17 0 1.820836 2.525482 -0.325390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617370 0.2757179 0.2432018 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.6204540186 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000003 0.000056 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53986346 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000111027 -0.000014021 -0.000004090 2 13 0.000257605 -0.000076608 -0.000024478 3 17 -0.000193647 -0.000040507 -0.000009926 4 17 0.000007560 -0.000007981 0.000007730 5 17 -0.000008145 -0.000002244 -0.000003749 6 35 0.000065943 0.000126279 -0.000006708 7 35 -0.000019043 0.000016377 0.000030037 8 17 0.000000754 -0.000001296 0.000011185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257605 RMS 0.000078229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213466 RMS 0.000049348 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -7.96D-07 DEPred=-6.16D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.51D-03 DXMaxT set to 9.53D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06098 0.06999 0.10124 0.11759 0.13433 Eigenvalues --- 0.16310 0.16989 0.17097 0.17154 0.18630 Eigenvalues --- 0.18751 0.18813 0.19179 0.19914 0.20529 Eigenvalues --- 0.21258 1.24766 2.68237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.37780194D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45648 -0.39761 -0.15989 0.14610 -0.04508 Iteration 1 RMS(Cart)= 0.00052936 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33545 -0.00001 0.00062 0.00016 0.00079 4.33623 R2 3.96216 0.00001 0.00002 0.00001 0.00003 3.96219 R3 3.96289 0.00001 0.00000 0.00000 0.00000 3.96288 R4 4.59765 0.00010 -0.00064 0.00034 -0.00030 4.59735 R5 4.34881 0.00021 0.00070 0.00025 0.00095 4.34976 R6 4.62009 -0.00010 -0.00071 0.00019 -0.00052 4.61957 R7 4.21768 -0.00002 0.00005 -0.00020 -0.00015 4.21753 R8 3.96544 0.00001 0.00002 0.00001 0.00003 3.96548 A1 1.91211 0.00000 0.00001 -0.00002 -0.00001 1.91210 A2 1.91131 0.00001 0.00008 0.00003 0.00010 1.91142 A3 1.60430 -0.00005 -0.00009 -0.00030 -0.00039 1.60391 A4 2.10267 0.00000 -0.00028 0.00017 -0.00011 2.10255 A5 1.93430 0.00001 0.00012 -0.00003 0.00009 1.93439 A6 1.93425 0.00002 0.00022 0.00004 0.00025 1.93450 A7 1.59600 -0.00006 -0.00009 -0.00028 -0.00037 1.59562 A8 1.91296 0.00000 0.00000 -0.00004 -0.00005 1.91292 A9 1.89469 0.00001 0.00007 -0.00002 0.00005 1.89474 A10 1.93393 0.00004 0.00031 0.00012 0.00043 1.93436 A11 1.91435 0.00001 0.00012 -0.00005 0.00007 1.91443 A12 2.13533 -0.00001 -0.00034 0.00015 -0.00019 2.13514 A13 1.59931 0.00003 -0.00019 0.00032 0.00013 1.59943 A14 1.48358 0.00007 0.00037 0.00027 0.00064 1.48422 D1 1.97173 -0.00002 0.00007 -0.00023 -0.00016 1.97156 D2 -1.96969 -0.00001 -0.00024 0.00000 -0.00024 -1.96993 D3 0.00092 0.00000 -0.00003 -0.00007 -0.00010 0.00081 D4 -0.00087 0.00000 0.00003 0.00007 0.00010 -0.00077 D5 -1.95183 0.00002 0.00004 0.00022 0.00026 -1.95157 D6 1.94922 0.00000 0.00011 -0.00002 0.00009 1.94932 D7 -0.00091 0.00000 0.00003 0.00007 0.00010 -0.00081 D8 1.96635 0.00002 0.00033 0.00008 0.00041 1.96676 D9 -1.94414 0.00002 -0.00007 0.00023 0.00015 -1.94399 D10 0.00086 0.00000 -0.00003 -0.00007 -0.00010 0.00076 D11 -1.94747 0.00001 -0.00004 0.00007 0.00003 -1.94743 D12 1.92617 -0.00002 0.00003 -0.00020 -0.00018 1.92600 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-1.588862D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2942 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0967 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0971 -DE/DX = 0.0 ! ! R4 R(1,6) 2.433 -DE/DX = 0.0001 ! ! R5 R(2,3) 2.3013 -DE/DX = 0.0002 ! ! R6 R(2,6) 2.4448 -DE/DX = -0.0001 ! ! R7 R(2,7) 2.2319 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0984 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.5558 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.5102 -DE/DX = 0.0 ! ! A3 A(3,1,6) 91.9196 -DE/DX = -0.0001 ! ! A4 A(4,1,5) 120.4739 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8271 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.8241 -DE/DX = 0.0 ! ! A7 A(3,2,6) 91.4438 -DE/DX = -0.0001 ! ! A8 A(3,2,7) 109.6047 -DE/DX = 0.0 ! ! A9 A(3,2,8) 108.5577 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.806 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6842 -DE/DX = 0.0 ! ! A12 A(7,2,8) 122.3456 -DE/DX = 0.0 ! ! A13 A(1,3,2) 91.6335 -DE/DX = 0.0 ! ! A14 A(1,6,2) 85.003 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) 112.9716 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -112.8549 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 0.0525 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -0.0496 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) -111.8315 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 111.6823 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) -0.0522 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 112.6636 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.3912 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 0.0494 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -111.5816 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 110.3617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.659195 0.741647 0.002740 2 13 0 1.670899 3.072066 -0.011350 3 17 0 -0.630097 3.035666 -0.005774 4 17 0 -1.434812 0.056380 1.826177 5 17 0 -1.440052 0.044378 -1.814339 6 35 0 1.771178 0.629304 -0.000366 7 35 0 2.402262 3.886803 -1.956265 8 17 0 2.331555 3.814923 1.836642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.294220 2.301291 0.000000 4 Cl 2.096687 4.702798 3.588838 0.000000 5 Cl 2.097069 4.700604 3.588138 3.640539 0.000000 6 Br 2.432970 2.444844 3.399519 3.734016 3.734252 7 Br 4.806477 2.231901 3.704599 6.610760 5.435784 8 Cl 4.663990 2.098423 3.573950 5.320928 6.463102 6 7 8 6 Br 0.000000 7 Br 3.851637 0.000000 8 Cl 3.719784 3.794247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.943383 -0.226472 -0.224338 2 13 0 1.269380 0.506041 -0.180018 3 17 0 -0.301165 0.057168 -1.801079 4 17 0 -3.358887 1.310155 -0.401036 5 17 0 -2.550232 -2.233649 -0.198396 6 35 0 -0.391694 0.231532 1.592758 7 35 0 2.774055 -1.141248 -0.118560 8 17 0 1.820836 2.525482 -0.325390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617370 0.2757179 0.2432018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98215-482.92859-101.60340-101.55060-101.55036 Alpha occ. eigenvalues -- -101.55013 -61.94417 -61.89104 -56.46052 -56.46015 Alpha occ. eigenvalues -- -56.45873 -56.40796 -56.40615 -56.40609 -56.16967 Alpha occ. eigenvalues -- -56.16797 -9.52378 -9.46918 -9.46895 -9.46872 Alpha occ. eigenvalues -- -8.65307 -8.60036 -7.28261 -7.28167 -7.27828 Alpha occ. eigenvalues -- -7.22956 -7.22932 -7.22910 -7.22494 -7.22473 Alpha occ. eigenvalues -- -7.22471 -7.22449 -7.22449 -7.22427 -6.59951 Alpha occ. eigenvalues -- -6.59914 -6.59391 -6.54937 -6.54276 -6.54251 Alpha occ. eigenvalues -- -4.24701 -4.24561 -2.80158 -2.80072 -2.80024 Alpha occ. eigenvalues -- -2.79928 -2.79890 -2.79750 -2.71771 -2.71756 Alpha occ. eigenvalues -- -2.71334 -2.71306 -2.71182 -2.66584 -2.66390 Alpha occ. eigenvalues -- -2.66369 -2.65841 -2.65840 -0.89376 -0.84081 Alpha occ. eigenvalues -- -0.83360 -0.82743 -0.82529 -0.78244 -0.49974 Alpha occ. eigenvalues -- -0.49476 -0.44294 -0.42668 -0.42200 -0.40128 Alpha occ. eigenvalues -- -0.39456 -0.39320 -0.38313 -0.36520 -0.35346 Alpha occ. eigenvalues -- -0.35180 -0.34556 -0.34372 -0.33916 -0.33366 Alpha occ. eigenvalues -- -0.32160 -0.31803 Alpha virt. eigenvalues -- -0.05458 -0.04636 -0.02664 0.01623 0.02215 Alpha virt. eigenvalues -- 0.03109 0.03614 0.04839 0.08017 0.10850 Alpha virt. eigenvalues -- 0.13335 0.14520 0.15075 0.16184 0.18205 Alpha virt. eigenvalues -- 0.19945 0.23564 0.27319 0.30205 0.31342 Alpha virt. eigenvalues -- 0.31477 0.33152 0.33766 0.35317 0.36116 Alpha virt. eigenvalues -- 0.37477 0.39173 0.40088 0.40813 0.43191 Alpha virt. eigenvalues -- 0.43552 0.44210 0.44413 0.46512 0.48080 Alpha virt. eigenvalues -- 0.48723 0.49973 0.51169 0.51651 0.52769 Alpha virt. eigenvalues -- 0.53904 0.54936 0.55837 0.56315 0.57674 Alpha virt. eigenvalues -- 0.59899 0.60258 0.62228 0.63211 0.64361 Alpha virt. eigenvalues -- 0.64605 0.65516 0.67485 0.67846 0.69318 Alpha virt. eigenvalues -- 0.70621 0.74557 0.81938 0.82877 0.85292 Alpha virt. eigenvalues -- 0.85591 0.85635 0.85806 0.86008 0.86436 Alpha virt. eigenvalues -- 0.88638 0.92937 0.93478 0.94574 0.95076 Alpha virt. eigenvalues -- 0.95960 0.98112 0.98930 1.01420 1.04002 Alpha virt. eigenvalues -- 1.08216 1.11870 1.23781 1.25763 1.28232 Alpha virt. eigenvalues -- 1.65274 1.70112 2.03538 2.06046 4.22371 Alpha virt. eigenvalues -- 4.25630 4.27580 4.28195 8.71739 8.76947 Alpha virt. eigenvalues -- 75.90838 76.87123 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.98215-482.92859-101.60340-101.55060-101.55036 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00002 -0.00001 0.00000 -0.00002 3 2PX 0.00001 0.00001 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 0.00000 0.00001 0.00000 0.00000 6 3S 0.00016 0.00001 -0.00002 0.00002 0.00013 7 3PX 0.00021 -0.00008 0.00006 0.00002 -0.00001 8 3PY 0.00005 -0.00001 0.00001 0.00000 -0.00008 9 3PZ -0.00001 0.00003 -0.00005 0.00000 0.00000 10 4S 0.00192 -0.00050 -0.00012 -0.00006 -0.00021 11 4PX 0.00070 -0.00036 -0.00003 -0.00005 0.00005 12 4PY 0.00024 0.00076 0.00000 0.00005 0.00022 13 4PZ 0.00094 -0.00002 0.00007 0.00000 0.00000 14 5XX -0.00003 0.00000 0.00005 0.00000 -0.00005 15 5YY 0.00003 0.00002 -0.00001 0.00000 0.00002 16 5ZZ -0.00012 0.00003 0.00005 0.00000 -0.00005 17 5XY -0.00003 -0.00002 0.00002 0.00000 0.00003 18 5XZ -0.00011 0.00001 -0.00006 0.00000 0.00000 19 5YZ -0.00004 0.00000 -0.00001 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S -0.00001 0.00001 -0.00001 -0.00002 0.00000 22 2PX -0.00001 0.00001 0.00001 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00000 0.00001 0.00000 0.00000 25 3S 0.00013 -0.00047 -0.00003 0.00013 0.00002 26 3PX -0.00022 0.00005 -0.00006 0.00001 -0.00002 27 3PY -0.00005 0.00000 -0.00002 0.00008 0.00000 28 3PZ -0.00002 0.00000 -0.00006 -0.00001 0.00000 29 4S 0.00213 0.00366 -0.00011 -0.00018 -0.00005 30 4PX -0.00078 0.00092 0.00002 -0.00004 0.00005 31 4PY -0.00020 -0.00242 0.00001 -0.00023 -0.00005 32 4PZ 0.00089 0.00010 0.00007 0.00002 0.00000 33 5XX -0.00005 0.00007 0.00005 -0.00005 0.00000 34 5YY 0.00002 0.00000 -0.00001 0.00002 0.00000 35 5ZZ -0.00012 0.00010 0.00005 -0.00005 0.00000 36 5XY -0.00001 0.00011 0.00002 0.00003 0.00000 37 5XZ 0.00011 -0.00001 0.00006 0.00000 0.00000 38 5YZ 0.00002 0.00000 0.00002 -0.00001 0.00000 39 3 Cl 1S 0.00000 0.00000 0.99600 -0.00001 -0.00001 40 2S 0.00006 0.00002 0.01517 0.00000 0.00000 41 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 43 2PZ -0.00002 0.00001 0.00004 0.00000 0.00000 44 3S 0.00014 0.00009 -0.02104 -0.00001 -0.00001 45 3PX 0.00000 0.00006 0.00000 0.00001 0.00000 46 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 47 3PZ 0.00009 -0.00005 -0.00004 0.00001 0.00001 48 4S -0.00129 -0.00063 0.00169 0.00002 0.00002 49 4PX -0.00002 -0.00046 0.00000 -0.00001 0.00000 50 4PY -0.00003 0.00016 0.00000 0.00000 0.00000 51 4PZ -0.00059 -0.00004 -0.00001 -0.00001 -0.00001 52 5XX 0.00010 0.00001 0.00754 0.00001 0.00001 53 5YY 0.00010 0.00004 0.00756 0.00000 0.00000 54 5ZZ 0.00014 0.00002 0.00753 0.00001 0.00001 55 5XY 0.00000 0.00002 -0.00001 0.00000 0.00000 56 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 -0.00003 0.00064 59 2S 0.00002 0.00002 0.00000 0.00000 0.00001 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00008 0.00005 -0.00001 0.00000 -0.00002 64 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 65 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 4S -0.00049 -0.00047 0.00002 -0.00002 -0.00002 68 4PX -0.00022 -0.00006 -0.00001 0.00001 -0.00002 69 4PY -0.00003 0.00004 -0.00001 0.00000 -0.00002 70 4PZ -0.00020 -0.00002 0.00000 0.00000 0.00000 71 5XX 0.00000 0.00005 0.00001 0.00000 0.00001 72 5YY 0.00003 0.00005 0.00001 0.00000 0.00002 73 5ZZ 0.00003 0.00005 0.00000 0.00000 0.00002 74 5XY 0.00001 0.00001 0.00000 0.00000 0.00000 75 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00002 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.00001 0.00012 0.99600 78 2S 0.00002 -0.00003 0.00000 0.00000 0.01516 79 2PX 0.00000 -0.00001 0.00000 0.00000 0.00001 80 2PY 0.00001 0.00000 0.00000 0.00000 0.00004 81 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 82 3S 0.00008 -0.00005 -0.00001 -0.00001 -0.02106 83 3PX 0.00002 0.00002 0.00001 0.00000 -0.00002 84 3PY -0.00004 -0.00001 0.00001 0.00000 -0.00006 85 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 86 4S -0.00045 0.00058 0.00002 0.00005 0.00184 87 4PX -0.00021 0.00003 -0.00001 0.00001 0.00002 88 4PY -0.00009 0.00008 0.00000 0.00001 0.00006 89 4PZ -0.00019 0.00000 0.00000 0.00000 0.00000 90 5XX 0.00000 -0.00006 0.00000 0.00000 0.00753 91 5YY 0.00001 -0.00006 0.00001 0.00000 0.00751 92 5ZZ 0.00003 -0.00004 0.00000 0.00000 0.00753 93 5XY -0.00002 0.00000 0.00000 0.00000 -0.00001 94 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 95 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 96 6 Br 1S 0.99491 -0.00069 0.00000 0.00000 0.00000 97 2S 0.03265 0.00006 -0.00001 -0.00001 -0.00001 98 3S -0.04448 -0.00024 0.00003 0.00002 0.00002 99 4S -0.04487 -0.00029 0.00003 0.00003 0.00003 100 5S -0.02268 0.00032 0.00002 0.00001 0.00001 101 6S -0.02875 -0.00157 0.00006 0.00004 0.00005 102 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 105 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 8PY 0.00001 0.00001 0.00000 0.00000 0.00000 107 8PZ 0.00009 -0.00001 0.00000 0.00000 0.00000 108 9PX 0.00002 0.00009 0.00000 0.00001 -0.00001 109 9PY -0.00003 -0.00005 0.00000 0.00000 0.00000 110 9PZ -0.00049 0.00002 0.00000 -0.00001 -0.00001 111 10PX -0.00006 -0.00046 0.00000 -0.00001 0.00000 112 10PY 0.00008 0.00020 0.00000 0.00001 0.00000 113 10PZ 0.00141 0.00011 0.00000 0.00000 0.00000 114 11XX 0.04293 0.00029 -0.00004 -0.00003 -0.00003 115 11YY 0.04292 0.00028 -0.00004 -0.00003 -0.00002 116 11ZZ 0.04293 0.00029 -0.00003 -0.00003 -0.00003 117 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 12XX 0.01286 0.00025 -0.00001 -0.00001 -0.00001 121 12YY 0.01298 0.00037 -0.00002 -0.00001 -0.00001 122 12ZZ 0.01286 0.00030 -0.00005 0.00000 0.00000 123 12XY -0.00003 0.00006 0.00000 0.00000 0.00000 124 12XZ 0.00001 0.00004 0.00000 0.00000 0.00000 125 12YZ -0.00001 -0.00004 0.00000 0.00000 0.00000 126 7 Br 1S 0.00073 0.99489 0.00000 0.00000 0.00000 127 2S 0.00011 0.03257 -0.00001 0.00001 0.00000 128 3S -0.00031 -0.04424 0.00002 -0.00002 -0.00001 129 4S -0.00035 -0.04459 0.00003 -0.00001 -0.00001 130 5S 0.00020 -0.02263 0.00002 0.00004 0.00001 131 6S -0.00138 -0.02833 0.00003 -0.00017 -0.00007 132 7PX 0.00000 -0.00002 0.00000 0.00000 0.00000 133 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 134 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 8PX 0.00000 0.00009 0.00000 0.00000 0.00000 136 8PY 0.00001 -0.00007 0.00000 0.00000 0.00000 137 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 138 9PX -0.00004 -0.00045 -0.00001 -0.00001 0.00000 139 9PY -0.00003 0.00037 0.00000 0.00000 0.00000 140 9PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 141 10PX 0.00031 0.00129 0.00001 0.00003 -0.00001 142 10PY -0.00004 -0.00105 0.00001 0.00002 -0.00001 143 10PZ -0.00018 0.00003 0.00000 0.00000 0.00000 144 11XX 0.00036 0.04265 -0.00003 0.00002 0.00001 145 11YY 0.00035 0.04264 -0.00003 0.00002 0.00001 146 11ZZ 0.00035 0.04264 -0.00003 0.00002 0.00001 147 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 11XZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 11YZ 0.00001 0.00000 0.00000 0.00000 0.00000 150 12XX 0.00025 0.01266 -0.00001 0.00004 0.00002 151 12YY 0.00031 0.01274 0.00000 0.00004 0.00001 152 12ZZ 0.00033 0.01274 -0.00001 0.00005 0.00001 153 12XY 0.00001 0.00007 0.00000 -0.00001 0.00000 154 12XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 155 12YZ -0.00004 0.00000 0.00000 0.00000 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00001 0.99600 -0.00012 157 2S 0.00002 -0.00001 0.00000 0.01516 0.00000 158 2PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 159 2PY -0.00001 0.00000 0.00000 -0.00004 0.00000 160 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 3S 0.00008 0.00001 -0.00001 -0.02106 0.00000 162 3PX -0.00002 0.00010 -0.00001 0.00002 0.00000 163 3PY 0.00004 -0.00003 -0.00001 0.00006 0.00000 164 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 165 4S -0.00049 0.00022 0.00002 0.00184 0.00005 166 4PX 0.00021 -0.00035 0.00001 -0.00003 -0.00001 167 4PY 0.00008 0.00027 0.00000 -0.00006 -0.00001 168 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00001 -0.00001 0.00001 0.00753 -0.00001 170 5YY 0.00001 -0.00008 0.00001 0.00751 -0.00001 171 5ZZ 0.00003 -0.00004 0.00000 0.00753 -0.00001 172 5XY -0.00002 0.00002 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0.00001 166 4PX -0.00013 -0.00199 0.00000 0.00000 -0.00001 167 4PY 0.00031 -0.00718 -0.00006 -0.00001 -0.00002 168 4PZ 0.00001 -0.00005 -0.00122 0.00000 0.00000 169 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 170 5YY -0.00001 0.00004 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 11ZZ 2.71640 147 11XY 0.00000 1.98202 148 11XZ 0.00000 0.00000 1.98245 149 11YZ 0.00000 0.00000 0.00000 1.98238 150 12XX 0.01450 0.00000 0.00000 0.00000 0.08687 151 12YY 0.01460 0.00000 0.00000 0.00000 0.02756 152 12ZZ 0.05590 0.00000 0.00000 0.00000 0.02729 153 12XY 0.00000 0.00868 0.00000 0.00000 0.00000 154 12XZ 0.00000 0.00000 0.00832 0.00000 0.00000 155 12YZ 0.00000 0.00000 0.00000 0.00835 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00000 0.00000 0.00000 0.00000 0.00004 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 167 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 12YY 0.08768 152 12ZZ 0.02740 0.08266 153 12XY 0.00000 0.00000 0.00302 154 12XZ 0.00000 0.00000 0.00000 0.00209 155 12YZ 0.00000 0.00000 0.00000 0.00000 0.00223 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00001 0.00002 0.00000 0.00000 0.00000 166 4PX 0.00012 0.00002 0.00000 0.00000 0.00000 167 4PY 0.00003 -0.00003 0.00002 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16507 2.38954 158 2PX 0.00000 0.00000 2.11750 159 2PY 0.00000 0.00000 0.00000 2.09766 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11787 161 3S 0.00052 -0.14834 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10908 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09127 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10914 165 4S 0.00245 -0.07612 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01563 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01035 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01624 169 5XX 0.00006 -0.00373 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00481 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 1.20462 162 3PX 0.00000 1.00720 163 3PY 0.00000 0.00000 0.85801 164 3PZ 0.00000 0.00000 0.00000 1.00348 165 4S 0.42067 0.00000 0.00000 0.00000 0.24453 166 4PX 0.00000 0.31604 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.20205 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.33325 0.00000 169 5XX -0.01342 0.00000 0.00000 0.00000 -0.00306 170 5YY -0.00344 0.00000 0.00000 0.00000 -0.00404 171 5ZZ -0.01368 0.00000 0.00000 0.00000 -0.00258 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.25813 167 4PY 0.00000 0.12686 168 4PZ 0.00000 0.00000 0.28646 169 5XX 0.00000 0.00000 0.00000 0.00125 170 5YY 0.00000 0.00000 0.00000 -0.00006 0.00340 171 5ZZ 0.00000 0.00000 0.00000 0.00035 -0.00007 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00115 172 5XY 0.00000 0.00130 173 5XZ 0.00000 0.00000 0.00011 174 5YZ 0.00000 0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 Al 1S 1.99883 2 2S 1.99019 3 2PX 1.98746 4 2PY 1.98860 5 2PZ 1.98730 6 3S 0.87511 7 3PX 0.41905 8 3PY 0.49692 9 3PZ 0.33556 10 4S -0.05986 11 4PX 0.07899 12 4PY 0.03027 13 4PZ 0.06745 14 5XX 0.01810 15 5YY 0.06359 16 5ZZ -0.01768 17 5XY 0.08695 18 5XZ 0.07261 19 5YZ 0.05036 20 2 Al 1S 1.99884 21 2S 1.99024 22 2PX 1.98734 23 2PY 1.98851 24 2PZ 1.98724 25 3S 0.88343 26 3PX 0.41278 27 3PY 0.49652 28 3PZ 0.32926 29 4S -0.03917 30 4PX 0.09500 31 4PY 0.05480 32 4PZ 0.07615 33 5XX 0.01087 34 5YY 0.05805 35 5ZZ -0.01845 36 5XY 0.07896 37 5XZ 0.06921 38 5YZ 0.04786 39 3 Cl 1S 1.99864 40 2S 1.98851 41 2PX 1.99018 42 2PY 1.99192 43 2PZ 1.99087 44 3S 1.45628 45 3PX 1.17588 46 3PY 1.30047 47 3PZ 1.20589 48 4S 0.53688 49 4PX 0.45717 50 4PY 0.61267 51 4PZ 0.48382 52 5XX -0.00409 53 5YY -0.02276 54 5ZZ -0.00728 55 5XY 0.00079 56 5XZ 0.00672 57 5YZ 0.00187 58 4 Cl 1S 1.99864 59 2S 1.98842 60 2PX 1.99086 61 2PY 1.99082 62 2PZ 1.99170 63 3S 1.45739 64 3PX 1.19794 65 3PY 1.18976 66 3PZ 1.25733 67 4S 0.53676 68 4PX 0.50340 69 4PY 0.49235 70 4PZ 0.63505 71 5XX -0.01144 72 5YY -0.00998 73 5ZZ -0.02020 74 5XY 0.00521 75 5XZ 0.00109 76 5YZ 0.00113 77 5 Cl 1S 1.99864 78 2S 1.98842 79 2PX 1.99150 80 2PY 1.99016 81 2PZ 1.99171 82 3S 1.45729 83 3PX 1.25606 84 3PY 1.13029 85 3PZ 1.25869 86 4S 0.53712 87 4PX 0.59503 88 4PY 0.39993 89 4PZ 0.63700 90 5XX -0.01943 91 5YY 0.00032 92 5ZZ -0.02035 93 5XY 0.00311 94 5XZ 0.00025 95 5YZ 0.00186 96 6 Br 1S 2.00288 97 2S 2.19149 98 3S 0.73236 99 4S 1.66214 100 5S 1.21309 101 6S 0.66110 102 7PX 1.99685 103 7PY 1.99729 104 7PZ 1.99697 105 8PX 1.99273 106 8PY 1.99392 107 8PZ 1.99291 108 9PX 0.92716 109 9PY 1.03462 110 9PZ 0.94382 111 10PX 0.72189 112 10PY 0.87369 113 10PZ 0.70957 114 11XX 1.05624 115 11YY 1.05726 116 11ZZ 1.05634 117 11XY 1.99066 118 11XZ 1.99011 119 11YZ 1.99065 120 12XX 0.10271 121 12YY 0.07717 122 12ZZ 0.10821 123 12XY 0.01137 124 12XZ 0.02507 125 12YZ 0.01438 126 7 Br 1S 2.00285 127 2S 2.19069 128 3S 0.73306 129 4S 1.66325 130 5S 1.19767 131 6S 0.70575 132 7PX 1.99701 133 7PY 1.99703 134 7PZ 1.99728 135 8PX 1.99303 136 8PY 1.99295 137 8PZ 1.99368 138 9PX 0.94563 139 9PY 0.93347 140 9PZ 0.99634 141 10PX 0.74345 142 10PY 0.73061 143 10PZ 0.89288 144 11XX 1.05607 145 11YY 1.05616 146 11ZZ 1.05670 147 11XY 1.99035 148 11XZ 1.99073 149 11YZ 1.99069 150 12XX 0.08905 151 12YY 0.09229 152 12ZZ 0.07270 153 12XY 0.01833 154 12XZ 0.01191 155 12YZ 0.01205 156 8 Cl 1S 1.99864 157 2S 1.98843 158 2PX 1.99153 159 2PY 1.99013 160 2PZ 1.99171 161 3S 1.45751 162 3PX 1.25915 163 3PY 1.12748 164 3PZ 1.25768 165 4S 0.53739 166 4PX 0.59714 167 4PY 0.39679 168 4PZ 0.63687 169 5XX -0.01970 170 5YY 0.00060 171 5ZZ -0.02029 172 5XY 0.00293 173 5XZ 0.00023 174 5YZ 0.00194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.237198 -0.017983 0.198121 0.414997 0.414615 0.229651 2 Al -0.017983 11.247237 0.190662 -0.003458 -0.003306 0.221366 3 Cl 0.198121 0.190662 16.897543 -0.018448 -0.018496 -0.046176 4 Cl 0.414997 -0.003458 -0.018448 16.839521 -0.018125 -0.018265 5 Cl 0.414615 -0.003306 -0.018496 -0.018125 16.841188 -0.018265 6 Br 0.229651 0.221366 -0.046176 -0.018265 -0.018265 34.794226 7 Br -0.003412 0.461708 -0.019609 -0.000002 -0.000008 -0.018937 8 Cl -0.003376 0.411192 -0.019166 0.000013 -0.000003 -0.018929 7 8 1 Al -0.003412 -0.003376 2 Al 0.461708 0.411192 3 Cl -0.019609 -0.019166 4 Cl -0.000002 0.000013 5 Cl -0.000008 -0.000003 6 Br -0.018937 -0.018929 7 Br 34.741547 -0.017630 8 Cl -0.017630 16.844075 Mulliken charges: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.164431 4 Cl -0.196233 5 Cl -0.197600 6 Br -0.124671 7 Br -0.143658 8 Cl -0.196176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.164431 4 Cl -0.196233 5 Cl -0.197600 6 Br -0.124671 7 Br -0.143658 8 Cl -0.196176 Electronic spatial extent (au): = 4293.0378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5625 Y= -0.3179 Z= 0.8148 Tot= 1.0399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.0551 YY= -119.9636 ZZ= -107.2727 XY= -1.9764 XZ= -0.7428 YZ= 0.8341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9580 YY= -3.8664 ZZ= 8.8244 XY= -1.9764 XZ= -0.7428 YZ= 0.8341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 80.8200 YYY= -29.1900 ZZZ= 41.4728 XYY= 26.0203 XXY= -13.7697 XXZ= 16.9772 XZZ= 18.6405 YZZ= -7.2167 YYZ= 14.9589 XYZ= 0.2921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3102.3330 YYYY= -1315.9706 ZZZZ= -656.4516 XXXY= -104.6540 XXXZ= -33.6806 YYYX= -115.6856 YYYZ= 13.2465 ZZZX= -25.5508 ZZZY= 15.2727 XXYY= -743.5845 XXZZ= -601.3604 YYZZ= -334.4741 XXYZ= 7.2016 YYXZ= -8.1142 ZZXY= -25.0008 N-N= 1.736620454019D+03 E-N=-2.126842115011D+04 KE= 7.430171607721D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.982151 583.729382 2 O -482.928587 583.719548 3 O -101.603405 136.906420 4 O -101.550598 136.906805 5 O -101.550358 136.906805 6 O -101.550133 136.906804 7 O -61.944174 119.421955 8 O -61.891041 119.439780 9 O -56.460519 117.120953 10 O -56.460146 117.129552 11 O -56.458731 117.140180 12 O -56.407956 117.127281 13 O -56.406148 117.138419 14 O -56.406088 117.143220 15 O -56.169668 79.150495 16 O -56.167971 79.150125 17 O -9.523778 21.541924 18 O -9.469179 21.543988 19 O -9.468947 21.543998 20 O -9.468725 21.544008 21 O -8.653071 27.591914 22 O -8.600362 27.595146 23 O -7.282609 20.533811 24 O -7.281669 20.541451 25 O -7.278277 20.547911 26 O -7.229559 20.537831 27 O -7.229323 20.537718 28 O -7.229103 20.537834 29 O -7.224937 20.549506 30 O -7.224727 20.547427 31 O -7.224714 20.549200 32 O -7.224493 20.547448 33 O -7.224491 20.549712 34 O -7.224266 20.547696 35 O -6.599507 26.129833 36 O -6.599142 26.133604 37 O -6.593911 26.144744 38 O -6.549374 26.129782 39 O -6.542764 26.145268 40 O -6.542506 26.143308 41 O -4.247015 10.773315 42 O -4.245607 10.772507 43 O -2.801579 9.815754 44 O -2.800722 9.808313 45 O -2.800242 9.815654 46 O -2.799280 9.807713 47 O -2.798903 9.807333 48 O -2.797499 9.806642 49 O -2.717713 21.383833 50 O -2.717556 21.392336 51 O -2.713342 21.398383 52 O -2.713063 21.397992 53 O -2.711820 21.396509 54 O -2.665839 21.384480 55 O -2.663902 21.394587 56 O -2.663689 21.394218 57 O -2.658408 21.402984 58 O -2.658404 21.403030 59 O -0.893763 2.991952 60 O -0.840813 3.392914 61 O -0.833598 3.110239 62 O -0.827427 3.351703 63 O -0.825286 3.139467 64 O -0.782441 3.764704 65 O -0.499742 2.041898 66 O -0.494761 2.194005 67 O -0.442937 2.119902 68 O -0.426680 2.212477 69 O -0.422004 2.114439 70 O -0.401277 2.333415 71 O -0.394559 2.432512 72 O -0.393204 2.425297 73 O -0.383127 2.333618 74 O -0.365197 2.426266 75 O -0.353459 2.176309 76 O -0.351795 2.215180 77 O -0.345556 2.279151 78 O -0.343718 2.304320 79 O -0.339157 2.361163 80 O -0.333659 2.384924 81 O -0.321603 2.418779 82 O -0.318028 2.452801 83 V -0.054580 2.424329 84 V -0.046357 2.562250 85 V -0.026642 1.546183 86 V 0.016231 1.489278 87 V 0.022149 1.468012 88 V 0.031093 1.480794 89 V 0.036142 1.737641 90 V 0.048388 1.281352 91 V 0.080166 1.154614 92 V 0.108501 1.046281 93 V 0.133354 1.426699 94 V 0.145196 1.255916 95 V 0.150753 1.406604 96 V 0.161836 1.431708 97 V 0.182051 1.534490 98 V 0.199451 1.218632 99 V 0.235637 1.572068 100 V 0.273188 1.702790 101 V 0.302052 1.849546 102 V 0.313425 1.865617 103 V 0.314773 1.956710 104 V 0.331520 1.780776 105 V 0.337663 1.679039 106 V 0.353169 1.956808 107 V 0.361162 1.730744 108 V 0.374774 1.741027 109 V 0.391725 1.993446 110 V 0.400876 2.645773 111 V 0.408131 2.400493 112 V 0.431908 2.171403 113 V 0.435516 2.181128 114 V 0.442099 2.196203 115 V 0.444127 2.275780 116 V 0.465116 2.403171 117 V 0.480795 2.506729 118 V 0.487235 2.383539 119 V 0.499735 2.508655 120 V 0.511694 2.440843 121 V 0.516509 2.077550 122 V 0.527686 2.531625 123 V 0.539038 2.822028 124 V 0.549364 2.638845 125 V 0.558367 2.563540 126 V 0.563147 2.686221 127 V 0.576743 3.151641 128 V 0.598992 2.822607 129 V 0.602580 2.789400 130 V 0.622283 3.103620 131 V 0.632109 3.027917 132 V 0.643608 3.252565 133 V 0.646046 2.836660 134 V 0.655159 2.905066 135 V 0.674847 2.817410 136 V 0.678457 2.674255 137 V 0.693180 2.693722 138 V 0.706206 2.969319 139 V 0.745569 2.731244 140 V 0.819382 2.649165 141 V 0.828765 2.765049 142 V 0.852922 2.651119 143 V 0.855906 2.678266 144 V 0.856350 2.630414 145 V 0.858063 2.654016 146 V 0.860082 2.657306 147 V 0.864360 2.645814 148 V 0.886383 2.764811 149 V 0.929368 2.994643 150 V 0.934777 2.739976 151 V 0.945742 2.867186 152 V 0.950765 2.796340 153 V 0.959600 2.710353 154 V 0.981117 2.674995 155 V 0.989299 2.895666 156 V 1.014198 2.860518 157 V 1.040016 2.947076 158 V 1.082155 3.035245 159 V 1.118704 3.035111 160 V 1.237810 3.130479 161 V 1.257630 3.172931 162 V 1.282315 3.204190 163 V 1.652737 6.582247 164 V 1.701115 6.608090 165 V 2.035376 6.185570 166 V 2.060461 6.130614 167 V 4.223706 14.842518 168 V 4.256304 14.851594 169 V 4.275800 14.848167 170 V 4.281952 14.799311 171 V 8.717393 33.818804 172 V 8.769465 33.874056 173 V 75.908378 348.224349 174 V 76.871233 352.064209 Total kinetic energy from orbitals= 7.430171607721D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.45056 2 Al 1 S Cor( 2S) 1.99950 -4.92763 3 Al 1 S Val( 3S) 0.60424 -0.21490 4 Al 1 S Ryd( 4S) 0.00099 0.17327 5 Al 1 S Ryd( 5S) 0.00002 1.98539 6 Al 1 px Cor( 2p) 1.99993 -2.79620 7 Al 1 px Val( 3p) 0.31459 -0.04275 8 Al 1 px Ryd( 4p) 0.00453 0.17305 9 Al 1 py Cor( 2p) 1.99996 -2.79359 10 Al 1 py Val( 3p) 0.33018 -0.02023 11 Al 1 py Ryd( 4p) 0.00676 0.17971 12 Al 1 pz Cor( 2p) 1.99992 -2.79824 13 Al 1 pz Val( 3p) 0.30556 -0.05919 14 Al 1 pz Ryd( 4p) 0.00387 0.14276 15 Al 1 dxy Ryd( 3d) 0.01419 0.52906 16 Al 1 dxz Ryd( 3d) 0.01121 0.49873 17 Al 1 dyz Ryd( 3d) 0.00910 0.42570 18 Al 1 dx2y2 Ryd( 3d) 0.01498 0.49458 19 Al 1 dz2 Ryd( 3d) 0.00517 0.47922 20 Al 2 S Cor( 1S) 2.00000 -55.47080 21 Al 2 S Cor( 2S) 1.99955 -4.91141 22 Al 2 S Val( 3S) 0.64112 -0.23116 23 Al 2 S Ryd( 4S) 0.00135 0.15515 24 Al 2 S Ryd( 5S) 0.00001 1.98733 25 Al 2 px Cor( 2p) 1.99993 -2.79788 26 Al 2 px Val( 3p) 0.33401 -0.06157 27 Al 2 px Ryd( 4p) 0.00609 0.16877 28 Al 2 py Cor( 2p) 1.99996 -2.79513 29 Al 2 py Val( 3p) 0.34728 -0.03750 30 Al 2 py Ryd( 4p) 0.00893 0.17529 31 Al 2 pz Cor( 2p) 1.99992 -2.79966 32 Al 2 pz Val( 3p) 0.31666 -0.06835 33 Al 2 pz Ryd( 4p) 0.00458 0.14493 34 Al 2 dxy Ryd( 3d) 0.01379 0.50342 35 Al 2 dxz Ryd( 3d) 0.01115 0.49367 36 Al 2 dyz Ryd( 3d) 0.00930 0.42215 37 Al 2 dx2y2 Ryd( 3d) 0.01507 0.49129 38 Al 2 dz2 Ryd( 3d) 0.00487 0.47120 39 Cl 3 S Cor( 1S) 2.00000 -100.50900 40 Cl 3 S Cor( 2S) 1.99979 -10.28215 41 Cl 3 S Val( 3S) 1.86693 -1.12244 42 Cl 3 S Ryd( 4S) 0.00060 0.77568 43 Cl 3 S Ryd( 5S) 0.00001 4.20468 44 Cl 3 px Cor( 2p) 1.99994 -7.27741 45 Cl 3 px Val( 3p) 1.77388 -0.40778 46 Cl 3 px Ryd( 4p) 0.00014 0.65306 47 Cl 3 py Cor( 2p) 1.99998 -7.27388 48 Cl 3 py Val( 3p) 1.94340 -0.39122 49 Cl 3 py Ryd( 4p) 0.00012 0.52942 50 Cl 3 pz Cor( 2p) 1.99997 -7.27687 51 Cl 3 pz Val( 3p) 1.84369 -0.41582 52 Cl 3 pz Ryd( 4p) 0.00019 0.57706 53 Cl 3 dxy Ryd( 3d) 0.00032 0.83156 54 Cl 3 dxz Ryd( 3d) 0.00324 0.97488 55 Cl 3 dyz Ryd( 3d) 0.00126 0.82669 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.86723 57 Cl 3 dz2 Ryd( 3d) 0.00183 0.84522 58 Cl 4 S Cor( 1S) 2.00000 -100.48046 59 Cl 4 S Cor( 2S) 1.99978 -10.19458 60 Cl 4 S Val( 3S) 1.88888 -1.08526 61 Cl 4 S Ryd( 4S) 0.00015 0.71070 62 Cl 4 S Ryd( 5S) 0.00001 4.25095 63 Cl 4 px Cor( 2p) 1.99996 -7.22236 64 Cl 4 px Val( 3p) 1.84204 -0.35176 65 Cl 4 px Ryd( 4p) 0.00063 0.55244 66 Cl 4 py Cor( 2p) 1.99996 -7.22259 67 Cl 4 py Val( 3p) 1.83316 -0.35459 68 Cl 4 py Ryd( 4p) 0.00088 0.51763 69 Cl 4 pz Cor( 2p) 1.99999 -7.22057 70 Cl 4 pz Val( 3p) 1.92399 -0.33822 71 Cl 4 pz Ryd( 4p) 0.00032 0.52238 72 Cl 4 dxy Ryd( 3d) 0.00243 1.02945 73 Cl 4 dxz Ryd( 3d) 0.00063 0.87543 74 Cl 4 dyz Ryd( 3d) 0.00069 0.87977 75 Cl 4 dx2y2 Ryd( 3d) 0.00131 0.89853 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91444 77 Cl 5 S Cor( 1S) 2.00000 -100.48090 78 Cl 5 S Cor( 2S) 1.99978 -10.19467 79 Cl 5 S Val( 3S) 1.88893 -1.08544 80 Cl 5 S Ryd( 4S) 0.00015 0.70967 81 Cl 5 S Ryd( 5S) 0.00001 4.25226 82 Cl 5 px Cor( 2p) 1.99998 -7.22092 83 Cl 5 px Val( 3p) 1.91476 -0.33959 84 Cl 5 px Ryd( 4p) 0.00033 0.57232 85 Cl 5 py Cor( 2p) 1.99994 -7.22450 86 Cl 5 py Val( 3p) 1.75915 -0.36751 87 Cl 5 py Ryd( 4p) 0.00119 0.49669 88 Cl 5 pz Cor( 2p) 1.99999 -7.22076 89 Cl 5 pz Val( 3p) 1.92586 -0.33825 90 Cl 5 pz Ryd( 4p) 0.00031 0.52285 91 Cl 5 dxy Ryd( 3d) 0.00166 0.93823 92 Cl 5 dxz Ryd( 3d) 0.00013 0.86055 93 Cl 5 dyz Ryd( 3d) 0.00114 0.89003 94 Cl 5 dx2y2 Ryd( 3d) 0.00210 0.99146 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91607 96 Br 6 S Cor( 1S) 2.00000 -476.60123 97 Br 6 S Cor( 2S) 1.99992 -68.15055 98 Br 6 S Cor( 3S) 1.99980 -8.38051 99 Br 6 S Val( 4S) 1.86660 -1.17464 100 Br 6 S Ryd( 5S) 0.00065 2.40041 101 Br 6 S Ryd( 6S) 0.00010 17.92401 102 Br 6 S Ryd( 8S) 0.00000 44.28551 103 Br 6 S Ryd( 7S) 0.00000 22.41048 104 Br 6 px Cor( 2p) 1.99999 -54.62210 105 Br 6 px Cor( 3p) 1.99991 -8.43029 106 Br 6 px Val( 4p) 1.73266 -0.37417 107 Br 6 px Ryd( 5p) 0.00014 0.70463 108 Br 6 py Cor( 2p) 2.00000 -54.62016 109 Br 6 py Cor( 3p) 1.99998 -8.42623 110 Br 6 py Val( 4p) 1.93087 -0.36279 111 Br 6 py Ryd( 5p) 0.00008 0.56912 112 Br 6 pz Cor( 2p) 1.99999 -54.62169 113 Br 6 pz Cor( 3p) 1.99995 -8.43041 114 Br 6 pz Val( 4p) 1.79189 -0.38660 115 Br 6 pz Ryd( 5p) 0.00019 0.83570 116 Br 6 dxy Cor( 3d) 1.99999 -2.71334 117 Br 6 dxy Ryd( 4d) 0.00048 0.48090 118 Br 6 dxz Cor( 3d) 1.99994 -2.71737 119 Br 6 dxz Ryd( 4d) 0.00432 0.72179 120 Br 6 dyz Cor( 3d) 1.99999 -2.71328 121 Br 6 dyz Ryd( 4d) 0.00286 0.47822 122 Br 6 dx2y2 Cor( 3d) 1.99998 -2.71336 123 Br 6 dx2y2 Ryd( 4d) 0.00060 0.51787 124 Br 6 dz2 Cor( 3d) 1.99998 -2.71595 125 Br 6 dz2 Ryd( 4d) 0.00367 0.54054 126 Br 7 S Cor( 1S) 2.00000 -476.57452 127 Br 7 S Cor( 2S) 1.99992 -68.01733 128 Br 7 S Cor( 3S) 1.99980 -8.35992 129 Br 7 S Val( 4S) 1.88363 -1.15331 130 Br 7 S Ryd( 6S) 0.00021 19.18038 131 Br 7 S Ryd( 5S) 0.00018 0.71352 132 Br 7 S Ryd( 8S) 0.00000 43.79541 133 Br 7 S Ryd( 7S) 0.00000 23.03439 134 Br 7 px Cor( 2p) 1.99999 -55.09099 135 Br 7 px Cor( 3p) 1.99994 -7.85527 136 Br 7 px Val( 4p) 1.81002 -0.32762 137 Br 7 px Ryd( 5p) 0.00040 0.80536 138 Br 7 py Cor( 2p) 1.99999 -55.09111 139 Br 7 py Cor( 3p) 1.99993 -7.85571 140 Br 7 py Val( 4p) 1.79155 -0.33041 141 Br 7 py Ryd( 5p) 0.00055 0.71687 142 Br 7 pz Cor( 2p) 2.00000 -55.09012 143 Br 7 pz Cor( 3p) 1.99998 -7.85291 144 Br 7 pz Val( 4p) 1.91159 -0.31601 145 Br 7 pz Ryd( 5p) 0.00020 0.56317 146 Br 7 dxy Cor( 3d) 1.99996 -2.66380 147 Br 7 dxy Ryd( 4d) 0.00242 0.72652 148 Br 7 dxz Cor( 3d) 1.99999 -2.66093 149 Br 7 dxz Ryd( 4d) 0.00115 0.49405 150 Br 7 dyz Cor( 3d) 1.99999 -2.66136 151 Br 7 dyz Ryd( 4d) 0.00136 0.50384 152 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66366 153 Br 7 dx2y2 Ryd( 4d) 0.00240 0.55356 154 Br 7 dz2 Cor( 3d) 1.99999 -2.66034 155 Br 7 dz2 Ryd( 4d) 0.00077 0.54813 156 Cl 8 S Cor( 1S) 2.00000 -100.48370 157 Cl 8 S Cor( 2S) 1.99978 -10.18321 158 Cl 8 S Val( 3S) 1.88552 -1.09212 159 Cl 8 S Ryd( 4S) 0.00019 0.70067 160 Cl 8 S Ryd( 5S) 0.00001 4.25494 161 Cl 8 px Cor( 2p) 1.99998 -7.22115 162 Cl 8 px Val( 3p) 1.91737 -0.33912 163 Cl 8 px Ryd( 4p) 0.00030 0.60108 164 Cl 8 py Cor( 2p) 1.99994 -7.22489 165 Cl 8 py Val( 3p) 1.75979 -0.36921 166 Cl 8 py Ryd( 4p) 0.00118 0.50719 167 Cl 8 pz Cor( 2p) 1.99999 -7.22108 168 Cl 8 pz Val( 3p) 1.92350 -0.33841 169 Cl 8 pz Ryd( 4p) 0.00036 0.51968 170 Cl 8 dxy Ryd( 3d) 0.00160 0.93186 171 Cl 8 dxz Ryd( 3d) 0.00012 0.86038 172 Cl 8 dyz Ryd( 3d) 0.00117 0.89227 173 Cl 8 dx2y2 Ryd( 3d) 0.00215 0.99832 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91454 WARNING: Population inversion found on atom Br 6 Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.37532 9.99930 1.55457 0.07080 11.62468 Al 2 1.28643 9.99936 1.63907 0.07514 11.71357 Cl 3 -0.43577 9.99969 7.42791 0.00817 17.43577 Cl 4 -0.49560 9.99970 7.48807 0.00784 17.49560 Cl 5 -0.49623 9.99970 7.48870 0.00783 17.49623 Br 6 -0.33451 27.99939 7.32202 0.01310 35.33451 Br 7 -0.40589 27.99946 7.39679 0.00964 35.40589 Cl 8 -0.49375 9.99970 7.48617 0.00788 17.49375 ======================================================================= * Total * 0.00000 115.99629 47.80332 0.20039 164.00000 Natural Population -------------------------------------------------------- Core 115.99629 ( 99.9968% of 116) Valence 47.80332 ( 99.5902% of 48) Natural Minimal Basis 163.79961 ( 99.8778% of 164) Natural Rydberg Basis 0.20039 ( 0.1222% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.60)3p( 0.95)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.64)3p( 1.00)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 6 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.97301 1.02699 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99627 ( 99.997% of 116) Valence Lewis 46.97674 ( 97.868% of 48) ================== ============================ Total Lewis 162.97301 ( 99.374% of 164) ----------------------------------------------------- Valence non-Lewis 0.84242 ( 0.514% of 164) Rydberg non-Lewis 0.18457 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.02699 ( 0.626% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96928) BD ( 1)Al 1 -Cl 3 ( 12.01%) 0.3466*Al 1 s( 20.38%)p 3.75( 76.47%)d 0.15( 3.15%) 0.0000 0.0009 -0.4513 -0.0106 0.0015 0.0002 -0.5660 -0.0154 0.0001 -0.0913 -0.0010 0.0002 0.6587 0.0433 -0.0335 0.1441 0.0238 -0.0886 -0.0356 ( 87.99%) 0.9380*Cl 3 s( 22.34%)p 3.47( 77.53%)d 0.01( 0.13%) 0.0000 0.0002 -0.4725 -0.0072 0.0008 0.0000 0.7051 0.0002 0.0000 0.1312 0.0003 0.0000 -0.5108 0.0046 -0.0031 0.0307 0.0048 -0.0105 -0.0160 2. (1.97691) BD ( 1)Al 1 -Cl 4 ( 17.22%) 0.4150*Al 1 s( 29.60%)p 2.29( 67.75%)d 0.09( 2.65%) 0.0000 -0.0001 0.5439 -0.0131 -0.0010 0.0000 -0.5802 -0.0329 0.0000 0.5784 0.0349 0.0000 -0.0633 -0.0035 -0.1442 0.0147 -0.0159 -0.0238 -0.0684 ( 82.78%) 0.9098*Cl 4 s( 28.47%)p 2.51( 71.35%)d 0.01( 0.18%) 0.0000 0.0000 0.5336 -0.0006 -0.0024 0.0000 0.5781 -0.0145 0.0000 -0.6104 0.0201 0.0000 0.0779 -0.0019 -0.0366 0.0044 -0.0047 -0.0020 -0.0204 3. (1.97690) BD ( 1)Al 1 -Cl 5 ( 17.20%) 0.4148*Al 1 s( 29.57%)p 2.29( 67.78%)d 0.09( 2.65%) 0.0000 -0.0001 0.5436 -0.0130 -0.0010 0.0000 -0.2711 -0.0144 0.0000 -0.7757 -0.0459 0.0000 0.0143 0.0011 0.0712 -0.0016 -0.0046 -0.1286 -0.0699 ( 82.80%) 0.9099*Cl 5 s( 28.48%)p 2.50( 71.34%)d 0.01( 0.18%) 0.0000 0.0000 0.5337 -0.0005 -0.0024 0.0000 0.2554 -0.0043 0.0000 0.8047 -0.0245 0.0000 -0.0030 0.0006 0.0213 -0.0002 -0.0005 -0.0301 -0.0209 4. (1.96232) BD ( 1)Al 1 -Br 6 ( 14.17%) 0.3764*Al 1 s( 20.43%)p 3.75( 76.68%)d 0.14( 2.89%) 0.0000 0.0010 -0.4511 -0.0279 -0.0030 0.0003 -0.4749 -0.0135 0.0000 -0.1495 -0.0056 -0.0003 -0.7189 -0.0433 -0.0400 -0.1340 -0.0406 -0.0652 -0.0587 ( 85.83%) 0.9265*Br 6 s( 18.66%)p 4.35( 81.13%)d 0.01( 0.21%) 0.0000 0.0001 -0.0002 -0.4318 -0.0088 0.0024 0.0003 0.0000 0.0000 0.0000 0.6759 -0.0011 0.0000 0.0000 0.1865 0.0001 0.0000 0.0001 0.5653 0.0048 0.0000 -0.0060 0.0000 -0.0333 0.0000 -0.0110 0.0000 -0.0079 0.0001 -0.0279 5. (1.96932) BD ( 1)Al 2 -Cl 3 ( 11.97%) 0.3460*Al 2 s( 20.09%)p 3.83( 76.85%)d 0.15( 3.06%) 0.0000 -0.0008 0.4481 0.0108 -0.0006 0.0002 -0.5333 -0.0167 0.0000 -0.1639 -0.0062 -0.0002 -0.6744 -0.0464 0.0450 0.1386 0.0423 0.0772 0.0401 ( 88.03%) 0.9382*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 -0.0002 0.4846 0.0076 -0.0007 0.0000 0.6727 0.0008 0.0000 0.1812 -0.0002 0.0000 0.5276 -0.0042 0.0057 0.0288 0.0088 0.0082 0.0174 6. (1.96224) BD ( 1)Al 2 -Br 6 ( 14.10%) 0.3755*Al 2 s( 19.99%)p 3.86( 77.23%)d 0.14( 2.78%) 0.0000 -0.0009 0.4463 0.0270 0.0020 0.0002 -0.5156 -0.0196 0.0001 -0.0805 -0.0015 0.0002 0.7053 0.0463 0.0263 -0.1363 -0.0234 0.0747 0.0491 ( 85.90%) 0.9268*Br 6 s( 19.57%)p 4.10( 80.22%)d 0.01( 0.21%) 0.0000 -0.0001 0.0002 0.4423 0.0092 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7012 -0.0013 0.0000 0.0000 0.1261 -0.0004 0.0000 -0.0001 -0.5427 -0.0043 0.0000 0.0027 0.0000 -0.0354 0.0000 -0.0046 0.0000 0.0106 -0.0001 0.0264 7. (1.97080) BD ( 1)Al 2 -Br 7 ( 20.21%) 0.4496*Al 2 s( 30.25%)p 2.23( 67.56%)d 0.07( 2.19%) 0.0000 0.0000 0.5500 -0.0067 0.0007 0.0000 0.5846 0.0418 0.0000 -0.5738 -0.0458 0.0000 0.0273 0.0022 -0.1328 0.0048 -0.0062 -0.0220 -0.0613 ( 79.79%) 0.8933*Br 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4968 0.0098 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.5871 -0.0117 0.0000 0.0000 0.6370 0.0164 0.0000 0.0000 -0.0165 -0.0008 0.0000 -0.0380 0.0000 0.0011 0.0000 -0.0011 0.0000 -0.0020 0.0000 -0.0209 8. (1.97634) BD ( 1)Al 2 -Cl 8 ( 17.16%) 0.4143*Al 2 s( 29.63%)p 2.29( 67.77%)d 0.09( 2.61%) 0.0000 0.0000 -0.5441 0.0161 0.0023 0.0000 -0.2589 -0.0157 0.0000 -0.7779 -0.0529 0.0000 0.0502 0.0033 -0.0634 0.0057 0.0169 0.1298 0.0699 ( 82.84%) 0.9102*Cl 8 s( 29.36%)p 2.40( 70.47%)d 0.01( 0.18%) 0.0000 0.0000 -0.5418 0.0002 0.0024 0.0000 0.2259 -0.0037 0.0000 0.8055 -0.0243 0.0000 -0.0648 0.0016 -0.0193 0.0015 0.0051 0.0311 0.0205 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99949) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99954) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99978) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99996) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99996) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Br 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99992) CR ( 2)Br 6 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99980) CR ( 3)Br 6 s(100.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99991) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 6)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99998) CR ( 7)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 8)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99995) CR ( 9)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99999) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99994) CR (11)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99999) CR (12)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 47. (1.99998) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 48. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99980) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99994) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99993) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99998) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99996) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 61. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98222) LP ( 1)Cl 3 s( 54.18%)p 0.85( 45.79%)d 0.00( 0.03%) 0.0000 -0.0002 0.7360 -0.0084 0.0007 0.0000 0.0103 -0.0002 0.0000 -0.0375 0.0002 -0.0001 -0.6756 0.0035 0.0002 0.0005 -0.0015 0.0004 -0.0166 68. (1.95388) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0018 -0.0001 0.0000 0.0000 -0.2201 -0.0012 -0.0001 0.9736 0.0053 0.0000 -0.0554 -0.0003 -0.0009 -0.0049 0.0218 -0.0008 -0.0021 69. (1.98461) LP ( 1)Cl 4 s( 71.45%)p 0.40( 28.53%)d 0.00( 0.02%) 0.0000 -0.0004 0.8453 0.0005 0.0012 -0.0001 -0.3473 0.0053 0.0001 0.4040 -0.0064 0.0000 -0.0373 0.0008 0.0107 -0.0011 0.0012 0.0011 0.0063 70. (1.93394) LP ( 2)Cl 4 s( 0.05%)p99.99( 99.89%)d 1.25( 0.06%) 0.0000 0.0000 0.0219 -0.0004 0.0003 0.0000 -0.7337 -0.0080 0.0000 -0.6783 -0.0071 0.0000 -0.0203 -0.0003 0.0010 -0.0019 -0.0012 -0.0244 0.0003 71. (1.92703) LP ( 3)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0097 0.0001 0.0000 0.0000 0.0733 0.0008 0.0000 -0.0492 -0.0004 0.0000 -0.9957 -0.0116 -0.0023 -0.0164 0.0177 0.0004 -0.0038 72. (1.98463) LP ( 1)Cl 5 s( 71.44%)p 0.40( 28.54%)d 0.00( 0.02%) 0.0000 -0.0004 0.8452 0.0005 0.0012 -0.0001 -0.1372 0.0021 -0.0002 -0.5160 0.0081 0.0000 0.0154 0.0000 -0.0058 0.0001 0.0004 0.0091 0.0064 73. (1.93406) LP ( 2)Cl 5 s( 0.05%)p99.99( 99.89%)d 1.22( 0.06%) 0.0000 0.0000 0.0222 -0.0004 0.0003 0.0000 -0.9542 -0.0103 0.0000 0.2879 0.0029 0.0000 -0.0739 -0.0008 -0.0198 -0.0005 -0.0017 -0.0144 0.0004 74. (1.92723) LP ( 3)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0098 0.0001 0.0000 0.0000 0.0678 0.0008 0.0000 -0.0317 -0.0006 0.0000 -0.9968 -0.0115 0.0015 -0.0073 -0.0234 0.0012 0.0003 75. (1.98130) LP ( 1)Br 6 s( 61.78%)p 0.62( 38.18%)d 0.00( 0.04%) 0.0000 -0.0001 0.0002 0.7859 -0.0083 0.0019 0.0002 0.0000 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0000 0.0290 0.0002 0.0000 -0.0001 0.6168 0.0024 0.0000 0.0019 0.0000 0.0013 0.0000 -0.0015 -0.0001 0.0038 0.0000 -0.0207 76. (1.94474) LP ( 2)Br 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0021 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2200 0.0010 0.0000 0.0001 0.9732 -0.0042 0.0000 0.0000 -0.0564 0.0002 0.0000 0.0011 0.0000 0.0079 0.0002 -0.0351 0.0000 0.0019 0.0000 0.0036 77. (1.98106) LP ( 1)Br 7 s( 75.27%)p 0.33( 24.72%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8676 -0.0044 0.0002 0.0000 0.0000 0.0000 -0.0002 0.3269 0.0027 0.0000 0.0002 -0.3740 -0.0034 0.0000 0.0000 0.0217 0.0000 0.0000 0.0074 0.0000 -0.0004 0.0000 0.0005 0.0000 0.0009 0.0000 0.0045 78. (1.92218) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d 8.30( 0.12%) 0.0000 0.0000 0.0000 0.0119 -0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.7392 -0.0055 0.0000 0.0000 0.6711 -0.0052 0.0000 0.0000 -0.0425 0.0004 0.0000 0.0016 0.0000 0.0006 0.0000 -0.0014 0.0003 -0.0341 0.0000 0.0012 79. (1.91416) LP ( 3)Br 7 s( 0.01%)p99.99( 99.87%)d12.15( 0.12%) 0.0000 0.0000 0.0000 0.0101 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0001 0.0000 0.0000 -0.0473 0.0006 -0.0001 0.0000 -0.9981 0.0089 0.0000 0.0007 -0.0002 0.0237 0.0002 -0.0259 0.0000 0.0017 0.0000 0.0014 80. (1.98316) LP ( 1)Cl 8 s( 70.61%)p 0.42( 29.38%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0003 0.0013 0.0000 0.1336 -0.0017 0.0002 0.5243 -0.0083 0.0000 -0.0303 0.0007 -0.0056 0.0004 0.0014 0.0096 0.0065 81. (1.93242) LP ( 2)Cl 8 s( 0.01%)p99.99( 99.93%)d 5.19( 0.06%) 0.0000 0.0000 0.0108 -0.0003 0.0004 0.0000 0.9645 0.0103 0.0000 -0.2621 -0.0027 0.0000 0.0148 0.0001 -0.0206 0.0017 -0.0009 -0.0132 0.0004 82. (1.92602) LP ( 3)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0099 0.0001 0.0000 0.0000 -0.0045 -0.0001 0.0000 -0.0722 -0.0006 0.0000 -0.9970 -0.0116 0.0007 0.0065 0.0233 -0.0018 -0.0031 83. (0.02450) RY*( 1)Al 1 s( 0.23%)p69.86( 15.86%)d99.99( 83.91%) 0.0000 0.0000 0.0287 0.0376 -0.0053 0.0000 -0.1957 0.3355 0.0000 -0.0446 0.0755 0.0000 0.0066 -0.0069 0.3704 -0.0686 0.0632 0.7789 0.2942 84. (0.02099) RY*( 2)Al 1 s( 0.02%)p99.99( 18.27%)d99.99( 81.71%) 0.0000 0.0000 0.0025 0.0147 0.0041 0.0000 0.0049 0.0114 0.0000 -0.0112 0.0249 0.0000 -0.2106 0.3707 0.0536 0.8736 0.2071 -0.0020 0.0905 85. (0.01943) RY*( 3)Al 1 s( 0.00%)p 1.00( 27.36%)d 2.66( 72.64%) 0.0000 0.0000 0.0001 0.0006 0.0001 0.0000 -0.0392 0.1105 0.0000 0.1717 -0.4790 0.0000 -0.0102 0.0281 0.7593 -0.0667 0.0859 -0.3715 -0.0089 86. (0.00888) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0021 0.0009 0.0000 -0.0091 -0.0042 0.0000 0.0003 0.0027 -0.1291 -0.2118 0.9640 0.0007 -0.0956 87. (0.00365) RY*( 5)Al 1 s( 0.01%)p99.99( 75.46%)d99.99( 24.53%) 0.0000 0.0000 0.0006 0.0103 0.0003 0.0000 0.0068 0.2103 0.0000 -0.0328 -0.8408 0.0000 0.0016 0.0484 -0.4471 0.0381 -0.0533 0.2008 0.0270 88. (0.00346) RY*( 6)Al 1 s( 4.12%)p 8.01( 32.97%)d15.28( 62.91%) 0.0000 0.0000 0.0210 0.2018 -0.0056 0.0000 -0.0227 0.5519 0.0000 -0.0045 0.1559 0.0000 -0.0064 -0.0128 -0.1920 -0.0715 0.0221 -0.4265 0.6362 89. (0.00210) RY*( 7)Al 1 s( 0.79%)p99.99( 80.11%)d24.09( 19.10%) 0.0000 0.0000 -0.0052 0.0888 0.0048 0.0000 0.0188 0.2441 0.0000 0.0053 0.1051 0.0000 0.0184 0.8542 -0.0228 -0.3102 -0.1020 -0.0058 -0.2895 90. (0.00175) RY*( 8)Al 1 s( 0.79%)p71.15( 56.20%)d54.44( 43.01%) 0.0000 0.0000 -0.0138 0.0877 0.0050 0.0000 0.0508 0.6479 0.0000 0.0112 0.1276 0.0000 -0.0058 -0.3510 -0.0027 0.2024 -0.0167 -0.0290 -0.6229 91. (0.00057) RY*( 9)Al 1 s( 94.09%)p 0.05( 5.06%)d 0.01( 0.85%) 0.0000 0.0000 -0.0071 0.9688 -0.0483 0.0000 -0.0253 -0.2122 0.0000 -0.0063 -0.0479 0.0000 -0.0109 -0.0502 0.0288 0.0121 -0.0001 0.0547 -0.0669 92. (0.00001) RY*(10)Al 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.01%) 93. (0.02697) RY*( 1)Al 2 s( 0.21%)p99.99( 21.41%)d99.99( 78.38%) 0.0000 0.0000 0.0293 0.0347 0.0009 0.0000 0.1757 -0.3629 0.0000 0.0902 -0.2078 0.0000 0.0091 -0.0092 0.1973 0.0487 0.0955 0.8105 0.2767 94. (0.02280) RY*( 2)Al 2 s( 0.01%)p99.99( 22.15%)d99.99( 77.84%) 0.0000 0.0000 0.0023 0.0100 0.0018 0.0000 0.0001 -0.0220 0.0000 -0.0002 -0.0204 0.0000 -0.2082 0.4210 -0.0769 -0.8662 -0.1294 0.0660 0.0335 95. (0.02050) RY*( 3)Al 2 s( 0.05%)p99.99( 35.96%)d99.99( 63.98%) 0.0000 0.0000 0.0081 0.0211 -0.0055 0.0000 0.0793 -0.2217 0.0000 -0.1499 0.5307 0.0000 -0.0029 -0.0070 0.7738 -0.0780 -0.0662 -0.1626 0.0638 96. (0.00921) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 -0.0001 0.0004 0.0002 0.0000 -0.0028 -0.0044 0.0000 0.0072 -0.0063 0.0000 -0.0168 -0.0500 -0.0562 0.1412 -0.9784 0.0821 0.1000 97. (0.00465) RY*( 5)Al 2 s( 1.21%)p53.54( 64.77%)d28.12( 34.02%) 0.0000 0.0000 0.0063 0.1097 -0.0040 0.0000 -0.0076 -0.4321 0.0000 0.0305 0.6776 0.0000 -0.0030 -0.0295 -0.5687 0.0344 0.0521 0.0742 0.0858 98. (0.00334) RY*( 6)Al 2 s( 10.74%)p 3.35( 36.00%)d 4.96( 53.26%) 0.0000 0.0000 0.0152 0.3272 0.0100 0.0000 0.0164 -0.4609 0.0000 -0.0072 -0.3836 0.0000 -0.0054 0.0049 -0.0271 0.0102 0.0197 -0.4996 0.5308 99. (0.00214) RY*( 7)Al 2 s( 0.49%)p99.99( 72.02%)d56.32( 27.49%) 0.0000 0.0000 -0.0079 0.0694 -0.0028 0.0000 -0.0238 -0.2577 0.0000 -0.0084 -0.0734 0.0000 0.0227 0.8045 0.0421 0.3788 -0.0266 -0.0296 -0.3579 100. (0.00183) RY*( 8)Al 2 s( 0.42%)p99.99( 49.04%)d99.99( 50.54%) 0.0000 0.0000 -0.0151 0.0624 -0.0085 0.0000 -0.0497 -0.5179 0.0000 -0.0204 -0.2298 0.0000 -0.0099 -0.4079 0.0263 -0.1966 -0.0775 -0.0387 -0.6772 101. (0.00076) RY*( 9)Al 2 s( 86.97%)p 0.10( 8.93%)d 0.05( 4.10%) 0.0000 0.0000 -0.0105 0.9318 -0.0358 0.0000 0.0217 0.2865 0.0000 0.0145 0.0721 0.0000 -0.0100 -0.0355 0.0463 -0.0112 -0.0062 0.1385 -0.1396 102. (0.00001) RY*(10)Al 2 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.04%) 103. (0.00040) RY*( 1)Cl 3 s( 0.02%)p80.57( 1.99%)d99.99( 97.99%) 0.0000 0.0000 -0.0012 0.0112 0.0110 0.0000 -0.0021 -0.0099 0.0000 0.0013 -0.0407 0.0000 0.0208 0.1329 0.1161 0.0815 -0.0582 0.4610 -0.8625 104. (0.00031) RY*( 2)Cl 3 s( 68.21%)p 0.19( 12.67%)d 0.28( 19.12%) 0.0000 0.0000 0.0005 0.8195 0.1029 0.0000 0.0021 0.0332 0.0000 -0.0012 0.1041 0.0000 -0.0073 0.3387 0.3609 -0.0793 0.0270 -0.2308 -0.0255 105. (0.00028) RY*( 3)Cl 3 s( 15.76%)p 0.19( 3.06%)d 5.15( 81.18%) 0.0000 0.0000 0.0002 0.3938 0.0506 0.0000 -0.0056 0.0399 0.0000 -0.0007 -0.0124 0.0000 -0.0064 0.1695 -0.8157 0.1763 -0.0031 0.3212 0.1105 106. (0.00024) RY*( 4)Cl 3 s( 0.06%)p99.99( 19.97%)d99.99( 79.96%) 0.0000 0.0000 0.0003 0.0242 0.0068 0.0000 0.0376 -0.4386 0.0000 0.0085 -0.0671 0.0000 0.0011 0.0372 -0.1604 -0.8525 -0.2016 0.0728 -0.0354 107. (0.00017) RY*( 5)Cl 3 s( 0.00%)p 1.00( 6.55%)d14.27( 93.45%) 0.0000 0.0000 0.0002 0.0005 0.0045 0.0000 -0.0060 -0.1120 0.0000 0.0196 0.2288 0.0000 -0.0008 0.0123 0.0676 0.2440 -0.9282 0.0115 0.0934 108. (0.00013) RY*( 6)Cl 3 s( 10.96%)p 3.79( 41.60%)d 4.33( 47.43%) 0.0000 0.0000 -0.0088 0.3254 -0.0607 0.0000 0.0020 0.0099 0.0000 0.0000 -0.0600 0.0000 -0.0228 -0.6417 0.2752 -0.0364 0.0180 0.5789 0.2486 109. (0.00012) RY*( 7)Cl 3 s( 0.30%)p99.99( 80.39%)d65.17( 19.31%) 0.0000 0.0000 0.0000 0.0532 0.0117 0.0000 -0.0176 -0.8373 0.0000 -0.0043 -0.3189 0.0000 -0.0015 0.0276 0.0706 0.4060 0.1385 -0.0474 0.0430 110. (0.00005) RY*( 8)Cl 3 s( 0.05%)p99.99( 92.16%)d99.99( 7.78%) 111. (0.00002) RY*( 9)Cl 3 s( 8.45%)p 4.57( 38.57%)d 6.27( 52.99%) 112. (0.00000) RY*(10)Cl 3 s( 96.17%)p 0.04( 3.38%)d 0.00( 0.44%) 113. (0.00023) RY*( 1)Cl 4 s( 59.88%)p 0.30( 17.92%)d 0.37( 22.19%) 0.0000 0.0000 0.0007 0.7735 -0.0241 0.0000 -0.0073 0.4216 0.0000 -0.0134 -0.0326 0.0000 0.0010 -0.0128 -0.1399 0.0186 0.0227 0.4424 0.0761 114. (0.00014) RY*( 2)Cl 4 s( 5.17%)p 3.82( 19.78%)d14.52( 75.05%) 0.0000 0.0000 -0.0036 0.2264 -0.0213 0.0000 0.0029 0.4047 0.0000 0.0188 0.1662 0.0000 0.0026 -0.0772 -0.2272 -0.0986 -0.0267 -0.8015 -0.2148 115. (0.00010) RY*( 3)Cl 4 s( 0.20%)p25.01( 5.04%)d99.99( 94.76%) 0.0000 0.0000 0.0020 0.0447 0.0035 0.0000 0.0044 -0.0750 0.0000 -0.0032 -0.0869 0.0000 0.0218 0.1916 0.0401 -0.7466 0.6191 0.0171 -0.0710 116. (0.00011) RY*( 4)Cl 4 s( 0.64%)p86.52( 55.23%)d69.15( 44.14%) 0.0000 0.0000 0.0117 0.0010 0.0790 0.0000 0.0361 0.2905 0.0000 -0.0261 -0.6737 0.0000 0.0029 -0.1097 0.5163 -0.0189 -0.0362 -0.2219 0.3519 117. (0.00006) RY*( 5)Cl 4 s( 0.10%)p99.99( 90.67%)d95.33( 9.23%) 118. (0.00003) RY*( 6)Cl 4 s( 9.70%)p 6.46( 62.69%)d 2.85( 27.61%) 119. (0.00001) RY*( 7)Cl 4 s( 16.97%)p 1.75( 29.78%)d 3.14( 53.25%) 120. (0.00001) RY*( 8)Cl 4 s( 0.03%)p99.99( 5.41%)d99.99( 94.55%) 121. (0.00000) RY*( 9)Cl 4 s( 95.65%)p 0.03( 2.75%)d 0.02( 1.60%) 122. (0.00001) RY*(10)Cl 4 s( 11.67%)p 0.94( 11.03%)d 6.62( 77.30%) 123. (0.00023) RY*( 1)Cl 5 s( 61.03%)p 0.27( 16.76%)d 0.36( 22.21%) 0.0000 0.0000 0.0007 0.7809 -0.0209 0.0000 -0.0123 0.3499 0.0000 0.0088 0.2106 0.0000 -0.0003 -0.0254 0.4331 -0.0193 0.0304 0.1659 0.0753 124. (0.00015) RY*( 2)Cl 5 s( 5.41%)p 3.70( 20.01%)d13.78( 74.58%) 0.0000 0.0000 -0.0038 0.2316 -0.0221 0.0000 0.0101 0.4419 0.0000 -0.0161 0.0017 0.0000 0.0044 -0.0664 -0.4787 -0.0521 -0.1390 -0.6717 -0.2085 125. (0.00011) RY*( 3)Cl 5 s( 0.62%)p80.37( 49.48%)d81.05( 49.90%) 0.0000 0.0000 0.0115 0.0253 0.0734 0.0000 0.0208 -0.0632 0.0000 0.0387 0.6904 0.0000 0.0071 -0.1102 -0.4887 -0.1355 -0.2246 0.2767 0.3390 126. (0.00010) RY*( 4)Cl 5 s( 0.24%)p46.37( 11.05%)d99.99( 88.71%) 0.0000 0.0000 -0.0024 0.0415 -0.0256 0.0000 -0.0058 -0.0968 0.0000 -0.0078 -0.2008 0.0000 0.0199 0.2456 0.1506 -0.3752 -0.8480 0.0408 -0.0539 127. (0.00006) RY*( 5)Cl 5 s( 0.11%)p99.99( 90.40%)d88.39( 9.49%) 128. (0.00003) RY*( 6)Cl 5 s( 12.61%)p 5.13( 64.73%)d 1.80( 22.66%) 129. (0.00001) RY*( 7)Cl 5 s( 0.06%)p92.30( 5.14%)d99.99( 94.81%) 130. (0.00001) RY*( 8)Cl 5 s( 21.86%)p 1.32( 28.84%)d 2.26( 49.30%) 131. (0.00000) RY*( 9)Cl 5 s( 96.02%)p 0.03( 3.09%)d 0.01( 0.89%) 132. (0.00000) RY*(10)Cl 5 s( 2.07%)p 5.21( 10.80%)d42.06( 87.13%) 133. (0.00049) RY*( 1)Br 6 s( 1.45%)p 2.38( 3.45%)d65.69( 95.10%) 0.0000 0.0000 0.0000 0.0005 0.1182 -0.0055 0.0218 0.0032 0.0000 0.0000 0.0244 0.1805 0.0000 0.0000 0.0019 -0.0334 0.0000 0.0000 0.0145 -0.0009 0.0000 0.5602 0.0000 0.4385 0.0000 0.0078 0.0000 -0.5639 0.0000 0.3563 134. (0.00044) RY*( 2)Br 6 s( 1.86%)p 8.31( 15.47%)d44.43( 82.67%) 0.0000 0.0000 0.0000 0.0000 0.1348 0.0015 0.0208 0.0031 0.0000 0.0000 -0.0378 -0.3770 0.0000 0.0000 -0.0088 -0.1036 0.0000 0.0000 0.0116 -0.0120 0.0000 0.2328 0.0000 -0.7675 0.0000 -0.1807 0.0000 -0.2959 0.0000 0.2516 135. (0.00041) RY*( 3)Br 6 s( 2.95%)p 0.57( 1.66%)d32.38( 95.39%) 0.0000 0.0000 0.0000 -0.0017 0.0575 0.1579 -0.0344 -0.0056 0.0000 0.0000 -0.0020 -0.0359 0.0000 0.0000 -0.0025 -0.0006 0.0000 0.0000 -0.0225 0.1218 0.0000 0.7044 0.0000 -0.0518 0.0000 -0.0602 0.0000 0.2656 0.0000 -0.6171 136. (0.00036) RY*( 4)Br 6 s( 77.55%)p 0.07( 5.48%)d 0.22( 16.98%) 0.0000 0.0000 0.0000 -0.0055 0.8130 0.3372 0.0284 0.0029 0.0000 0.0000 0.0023 0.0098 0.0000 0.0000 0.0009 -0.0007 0.0000 0.0000 0.0225 0.2327 0.0000 -0.0715 0.0000 0.0687 0.0000 0.0298 0.0000 0.3117 0.0000 0.2488 137. (0.00023) RY*( 5)Br 6 s( 0.21%)p 6.56( 1.40%)d99.99( 98.39%) 0.0000 0.0000 0.0000 -0.0015 0.0404 -0.0218 0.0042 0.0003 0.0000 0.0000 -0.0073 0.0521 0.0000 0.0000 0.0353 0.0738 0.0000 0.0000 0.0032 -0.0670 0.0000 0.0904 0.0000 -0.2122 0.0000 0.9634 0.0000 -0.0486 0.0000 -0.0125 138. (0.00019) RY*( 6)Br 6 s( 11.63%)p 4.32( 50.25%)d 3.28( 38.12%) 0.0000 0.0000 0.0000 0.0105 -0.0890 0.3276 -0.0311 -0.0017 0.0000 0.0000 -0.0003 -0.0450 0.0000 0.0000 0.0028 -0.0002 0.0000 0.0000 -0.0242 0.7070 0.0000 -0.2578 0.0000 -0.0057 0.0000 0.0579 0.0000 -0.4794 0.0000 -0.2855 139. (0.00008) RY*( 7)Br 6 s( 0.07%)p99.99( 81.62%)d99.99( 18.31%) 140. (0.00002) RY*( 8)Br 6 s( 48.52%)p 0.14( 6.75%)d 0.92( 44.73%) 141. (0.00003) RY*( 9)Br 6 s( 0.11%)p99.99( 98.67%)d10.91( 1.22%) 142. (0.00000) RY*(10)Br 6 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 143. (0.00001) RY*(11)Br 6 s( 56.07%)p 0.64( 35.65%)d 0.15( 8.28%) 144. (0.00000) RY*(12)Br 6 s( 99.59%)p 0.00( 0.21%)d 0.00( 0.20%) 145. (0.00027) RY*( 1)Br 7 s( 60.85%)p 0.35( 21.57%)d 0.29( 17.58%) 0.0000 0.0000 0.0000 -0.0004 0.0361 0.7792 -0.0066 0.0003 0.0000 0.0000 0.0100 0.4590 0.0000 0.0000 0.0087 -0.0648 0.0000 0.0000 -0.0012 0.0246 0.0000 -0.2497 0.0000 -0.0164 0.0000 0.0401 0.0000 0.3161 0.0000 0.1081 146. (0.00021) RY*( 2)Br 7 s( 1.62%)p 9.99( 16.22%)d50.57( 82.15%) 0.0000 0.0000 0.0000 -0.0146 0.0499 0.0825 -0.0813 -0.0114 0.0000 0.0000 0.0241 -0.1446 0.0000 0.0000 -0.0381 0.3721 0.0000 0.0000 -0.0002 -0.0292 0.0000 -0.7042 0.0000 -0.0225 0.0000 -0.0286 0.0000 -0.3130 0.0000 -0.4758 147. (0.00015) RY*( 3)Br 7 s( 1.79%)p13.66( 24.48%)d41.16( 73.73%) 0.0000 0.0000 0.0000 0.0033 -0.0584 0.1204 -0.0020 0.0004 0.0000 0.0000 -0.0268 0.3267 0.0000 0.0000 -0.0093 -0.3485 0.0000 0.0000 0.0143 0.1249 0.0000 0.0663 0.0000 0.3239 0.0000 -0.2287 0.0000 -0.7580 0.0000 0.0339 148. (0.00010) RY*( 4)Br 7 s( 1.20%)p 8.29( 9.98%)d73.73( 88.82%) 0.0000 0.0000 0.0000 -0.0018 0.0759 0.0786 0.0100 0.0008 0.0000 0.0000 0.0109 -0.2312 0.0000 0.0000 0.0027 0.2074 0.0000 0.0000 0.0320 0.0464 0.0000 0.0236 0.0000 0.6918 0.0000 -0.5694 0.0000 0.2900 0.0000 0.0258 149. (0.00005) RY*( 5)Br 7 s( 3.52%)p17.15( 60.43%)d10.23( 36.05%) 150. (0.00004) RY*( 6)Br 7 s( 26.02%)p 2.48( 64.65%)d 0.36( 9.32%) 151. (0.00004) RY*( 7)Br 7 s( 33.71%)p 1.03( 34.68%)d 0.94( 31.61%) 152. (0.00002) RY*( 8)Br 7 s( 4.00%)p 8.79( 35.18%)d15.20( 60.82%) 153. (0.00001) RY*( 9)Br 7 s( 58.96%)p 0.46( 27.03%)d 0.24( 14.01%) 154. (0.00001) RY*(10)Br 7 s( 12.01%)p 0.42( 5.05%)d 6.91( 82.94%) 155. (0.00000) RY*(11)Br 7 s( 96.35%)p 0.01( 1.13%)d 0.03( 2.52%) 156. (0.00000) RY*(12)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 157. (0.00026) RY*( 1)Cl 8 s( 62.36%)p 0.07( 4.51%)d 0.53( 33.12%) 0.0000 0.0000 0.0017 0.7896 -0.0150 0.0000 0.0126 -0.1503 0.0000 -0.0110 -0.1472 0.0000 0.0011 -0.0243 0.4764 -0.0271 0.0305 0.2872 0.1419 158. (0.00014) RY*( 2)Cl 8 s( 12.79%)p 2.71( 34.70%)d 4.10( 52.51%) 0.0000 0.0000 -0.0006 0.3573 0.0167 0.0000 -0.0130 -0.3926 0.0000 0.0038 -0.3321 0.0000 0.0021 -0.2871 -0.4785 0.0606 -0.1111 -0.5195 -0.1008 159. (0.00013) RY*( 3)Cl 8 s( 1.84%)p20.68( 38.15%)d32.53( 60.00%) 0.0000 0.0000 0.0007 0.1356 0.0070 0.0000 -0.0052 -0.0273 0.0000 -0.0011 -0.0784 0.0000 0.0115 0.6119 -0.1412 0.2366 0.7028 -0.1491 -0.0895 160. (0.00011) RY*( 4)Cl 8 s( 0.61%)p72.96( 44.87%)d88.66( 54.52%) 0.0000 0.0000 0.0120 -0.0488 0.0602 0.0000 -0.0186 0.3084 0.0000 -0.0402 -0.5763 0.0000 0.0060 -0.1392 -0.4010 0.0942 0.1124 0.4621 0.3865 161. (0.00007) RY*( 5)Cl 8 s( 0.25%)p99.99( 52.84%)d99.99( 46.91%) 162. (0.00004) RY*( 6)Cl 8 s( 8.04%)p 8.64( 69.42%)d 2.80( 22.54%) 163. (0.00002) RY*( 7)Cl 8 s( 16.67%)p 2.80( 46.69%)d 2.20( 36.64%) 164. (0.00000) RY*( 8)Cl 8 s( 96.32%)p 0.03( 3.09%)d 0.01( 0.59%) 165. (0.00001) RY*( 9)Cl 8 s( 0.17%)p29.84( 5.04%)d99.99( 94.79%) 166. (0.00000) RY*(10)Cl 8 s( 0.97%)p 1.02( 0.98%)d99.99( 98.05%) 167. (0.12731) BD*( 1)Al 1 -Cl 3 ( 87.99%) 0.9380*Al 1 s( 20.38%)p 3.75( 76.47%)d 0.15( 3.15%) 0.0000 0.0009 -0.4513 -0.0106 0.0015 0.0002 -0.5660 -0.0154 0.0001 -0.0913 -0.0010 0.0002 0.6587 0.0433 -0.0335 0.1441 0.0238 -0.0886 -0.0356 ( 12.01%) -0.3466*Cl 3 s( 22.34%)p 3.47( 77.53%)d 0.01( 0.13%) 0.0000 0.0002 -0.4725 -0.0072 0.0008 0.0000 0.7051 0.0002 0.0000 0.1312 0.0003 0.0000 -0.5108 0.0046 -0.0031 0.0307 0.0048 -0.0105 -0.0160 168. (0.07630) BD*( 1)Al 1 -Cl 4 ( 82.78%) 0.9098*Al 1 s( 29.60%)p 2.29( 67.75%)d 0.09( 2.65%) 0.0000 -0.0001 0.5439 -0.0131 -0.0010 0.0000 -0.5802 -0.0329 0.0000 0.5784 0.0349 0.0000 -0.0633 -0.0035 -0.1442 0.0147 -0.0159 -0.0238 -0.0684 ( 17.22%) -0.4150*Cl 4 s( 28.47%)p 2.51( 71.35%)d 0.01( 0.18%) 0.0000 0.0000 0.5336 -0.0006 -0.0024 0.0000 0.5781 -0.0145 0.0000 -0.6104 0.0201 0.0000 0.0779 -0.0019 -0.0366 0.0044 -0.0047 -0.0020 -0.0204 169. (0.07633) BD*( 1)Al 1 -Cl 5 ( 82.80%) 0.9099*Al 1 s( 29.57%)p 2.29( 67.78%)d 0.09( 2.65%) 0.0000 -0.0001 0.5436 -0.0130 -0.0010 0.0000 -0.2711 -0.0144 0.0000 -0.7757 -0.0459 0.0000 0.0143 0.0011 0.0712 -0.0016 -0.0046 -0.1286 -0.0699 ( 17.20%) -0.4148*Cl 5 s( 28.48%)p 2.50( 71.34%)d 0.01( 0.18%) 0.0000 0.0000 0.5337 -0.0005 -0.0024 0.0000 0.2554 -0.0043 0.0000 0.8047 -0.0245 0.0000 -0.0030 0.0006 0.0213 -0.0002 -0.0005 -0.0301 -0.0209 170. (0.12415) BD*( 1)Al 1 -Br 6 ( 85.83%) 0.9265*Al 1 s( 20.43%)p 3.75( 76.68%)d 0.14( 2.89%) 0.0000 0.0010 -0.4511 -0.0279 -0.0030 0.0003 -0.4749 -0.0135 0.0000 -0.1495 -0.0056 -0.0003 -0.7189 -0.0433 -0.0400 -0.1340 -0.0406 -0.0652 -0.0587 ( 14.17%) -0.3764*Br 6 s( 18.66%)p 4.35( 81.13%)d 0.01( 0.21%) 0.0000 0.0001 -0.0002 -0.4318 -0.0088 0.0024 0.0003 0.0000 0.0000 0.0000 0.6759 -0.0011 0.0000 0.0000 0.1865 0.0001 0.0000 0.0001 0.5653 0.0048 0.0000 -0.0060 0.0000 -0.0333 0.0000 -0.0110 0.0000 -0.0079 0.0001 -0.0279 171. (0.13955) BD*( 1)Al 2 -Cl 3 ( 88.03%) 0.9382*Al 2 s( 20.09%)p 3.83( 76.85%)d 0.15( 3.06%) 0.0000 -0.0008 0.4481 0.0108 -0.0006 0.0002 -0.5333 -0.0167 0.0000 -0.1639 -0.0062 -0.0002 -0.6744 -0.0464 0.0450 0.1386 0.0423 0.0772 0.0401 ( 11.97%) -0.3460*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 -0.0002 0.4846 0.0076 -0.0007 0.0000 0.6727 0.0008 0.0000 0.1812 -0.0002 0.0000 0.5276 -0.0042 0.0057 0.0288 0.0088 0.0082 0.0174 172. (0.13686) BD*( 1)Al 2 -Br 6 ( 85.90%) 0.9268*Al 2 s( 19.99%)p 3.86( 77.23%)d 0.14( 2.78%) 0.0000 -0.0009 0.4463 0.0270 0.0020 0.0002 -0.5156 -0.0196 0.0001 -0.0805 -0.0015 0.0002 0.7053 0.0463 0.0263 -0.1363 -0.0234 0.0747 0.0491 ( 14.10%) -0.3755*Br 6 s( 19.57%)p 4.10( 80.22%)d 0.01( 0.21%) 0.0000 -0.0001 0.0002 0.4423 0.0092 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7012 -0.0013 0.0000 0.0000 0.1261 -0.0004 0.0000 -0.0001 -0.5427 -0.0043 0.0000 0.0027 0.0000 -0.0354 0.0000 -0.0046 0.0000 0.0106 -0.0001 0.0264 173. (0.07738) BD*( 1)Al 2 -Br 7 ( 79.79%) 0.8933*Al 2 s( 30.25%)p 2.23( 67.56%)d 0.07( 2.19%) 0.0000 0.0000 0.5500 -0.0067 0.0007 0.0000 0.5846 0.0418 0.0000 -0.5738 -0.0458 0.0000 0.0273 0.0022 -0.1328 0.0048 -0.0062 -0.0220 -0.0613 ( 20.21%) -0.4496*Br 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4968 0.0098 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.5871 -0.0117 0.0000 0.0000 0.6370 0.0164 0.0000 0.0000 -0.0165 -0.0008 0.0000 -0.0380 0.0000 0.0011 0.0000 -0.0011 0.0000 -0.0020 0.0000 -0.0209 174. (0.08453) BD*( 1)Al 2 -Cl 8 ( 82.84%) 0.9102*Al 2 s( 29.63%)p 2.29( 67.77%)d 0.09( 2.61%) 0.0000 0.0000 -0.5441 0.0161 0.0023 0.0000 -0.2589 -0.0157 0.0000 -0.7779 -0.0529 0.0000 0.0502 0.0033 -0.0634 0.0057 0.0169 0.1298 0.0699 ( 17.16%) -0.4143*Cl 8 s( 29.36%)p 2.40( 70.47%)d 0.01( 0.18%) 0.0000 0.0000 -0.5418 0.0002 0.0024 0.0000 0.2259 -0.0037 0.0000 0.8055 -0.0243 0.0000 -0.0648 0.0016 -0.0193 0.0015 0.0051 0.0311 0.0205 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 2. BD ( 1)Al 1 -Cl 4 94.8 132.7 94.4 135.0 2.4 84.7 313.7 1.1 3. BD ( 1)Al 1 -Cl 5 89.3 253.2 89.0 250.8 2.4 90.2 72.2 1.2 4. BD ( 1)Al 1 -Br 6 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 5. BD ( 1)Al 2 -Cl 3 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 6. BD ( 1)Al 2 -Br 6 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 7. BD ( 1)Al 2 -Br 7 88.4 312.4 88.1 315.3 2.9 -- -- -- 8. BD ( 1)Al 2 -Cl 8 94.0 74.7 93.5 71.7 3.0 -- -- -- 67. LP ( 1)Cl 3 -- -- 176.7 285.2 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 93.2 102.7 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 94.0 130.7 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 91.2 222.7 -- -- -- -- 71. LP ( 3)Cl 4 -- -- 174.9 326.2 -- -- -- -- 72. LP ( 1)Cl 5 -- -- 88.3 255.1 -- -- -- -- 73. LP ( 2)Cl 5 -- -- 94.2 163.2 -- -- -- -- 74. LP ( 3)Cl 5 -- -- 175.7 334.8 -- -- -- -- 75. LP ( 1)Br 6 -- -- 3.4 127.8 -- -- -- -- 76. LP ( 2)Br 6 -- -- 93.2 102.7 -- -- -- -- 78. LP ( 2)Br 7 -- -- 92.4 42.2 -- -- -- -- 79. LP ( 3)Br 7 -- -- 177.2 252.7 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 93.2 75.7 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 89.2 344.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 175.9 266.4 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 170. BD*( 1)Al 1 -Br 6 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 171. BD*( 1)Al 2 -Cl 3 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 172. BD*( 1)Al 2 -Br 6 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 1.18 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.19 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 6 2.40 0.68 0.037 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.85 0.69 0.022 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Br 6 2.04 0.67 0.034 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 0.61 0.75 0.019 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 0.53 0.77 0.018 2. BD ( 1)Al 1 -Cl 4 / 85. RY*( 3)Al 1 0.78 1.14 0.027 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 1.81 0.75 0.034 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.87 0.83 0.024 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 6 1.66 0.73 0.032 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.78 1.14 0.027 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.82 0.75 0.034 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.87 0.83 0.024 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 6 1.66 0.73 0.032 4. BD ( 1)Al 1 -Br 6 / 84. RY*( 2)Al 1 0.68 1.02 0.024 4. BD ( 1)Al 1 -Br 6 / 94. RY*( 2)Al 2 0.51 1.00 0.020 4. BD ( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 3 2.88 0.66 0.040 4. BD ( 1)Al 1 -Br 6 /168. BD*( 1)Al 1 -Cl 4 1.23 0.74 0.027 4. BD ( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Cl 5 1.24 0.74 0.027 4. BD ( 1)Al 1 -Br 6 /171. BD*( 1)Al 2 -Cl 3 2.76 0.65 0.039 4. BD ( 1)Al 1 -Br 6 /172. BD*( 1)Al 2 -Br 6 0.88 0.63 0.022 4. BD ( 1)Al 1 -Br 6 /173. BD*( 1)Al 2 -Br 7 0.73 0.70 0.020 4. BD ( 1)Al 1 -Br 6 /174. BD*( 1)Al 2 -Cl 8 0.63 0.73 0.019 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.84 0.71 0.022 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.62 0.79 0.020 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.60 0.79 0.020 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 6 1.84 0.69 0.033 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Br 6 2.54 0.68 0.038 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 1.27 0.78 0.029 6. BD ( 1)Al 2 -Br 6 / 88. RY*( 6)Al 1 0.53 0.96 0.020 6. BD ( 1)Al 2 -Br 6 / 94. RY*( 2)Al 2 0.75 1.01 0.025 6. BD ( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 3 2.53 0.67 0.038 6. BD ( 1)Al 2 -Br 6 /168. BD*( 1)Al 1 -Cl 4 0.74 0.74 0.021 6. BD ( 1)Al 2 -Br 6 /169. BD*( 1)Al 1 -Cl 5 0.72 0.74 0.021 6. BD ( 1)Al 2 -Br 6 /170. BD*( 1)Al 1 -Br 6 0.85 0.65 0.021 6. BD ( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 3.03 0.66 0.041 6. BD ( 1)Al 2 -Br 6 /173. BD*( 1)Al 2 -Br 7 1.15 0.71 0.026 6. BD ( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Cl 8 1.32 0.74 0.028 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.58 1.05 0.036 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.94 0.72 0.034 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Br 6 1.77 0.70 0.032 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Cl 8 0.84 0.80 0.023 8. BD ( 1)Al 2 -Cl 8 / 93. RY*( 1)Al 2 0.56 1.12 0.022 8. BD ( 1)Al 2 -Cl 8 / 95. RY*( 3)Al 2 0.62 1.09 0.023 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 1.95 0.75 0.035 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 6 1.78 0.74 0.033 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Br 7 0.79 0.81 0.023 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.97 4.96 0.064 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 6 0.72 4.94 0.055 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.86 4.95 0.060 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 6 0.64 4.93 0.052 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.62 10.68 0.073 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 0.55 10.68 0.069 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.70 10.66 0.078 25. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.59 10.62 0.071 25. CR ( 2)Cl 4 / 85. RY*( 3)Al 1 1.56 10.62 0.115 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 0.61 10.44 0.071 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.59 10.62 0.071 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.55 10.62 0.115 30. CR ( 2)Cl 5 / 87. RY*( 5)Al 1 0.55 10.44 0.068 35. CR ( 2)Br 6 / 84. RY*( 2)Al 1 1.41 68.55 0.279 35. CR ( 2)Br 6 / 93. RY*( 1)Al 2 0.53 68.55 0.171 35. CR ( 2)Br 6 / 94. RY*( 2)Al 2 1.48 68.53 0.286 35. CR ( 2)Br 6 /101. RY*( 9)Al 2 0.54 68.36 0.171 49. CR ( 2)Br 7 / 95. RY*( 3)Al 2 3.15 68.38 0.416 49. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.97 68.29 0.230 50. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.15 8.73 0.090 50. CR ( 3)Br 7 / 97. RY*( 5)Al 2 0.51 8.63 0.059 50. CR ( 3)Br 7 /174. BD*( 1)Al 2 -Cl 8 0.52 8.47 0.061 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 1.22 10.58 0.102 63. CR ( 2)Cl 8 / 95. RY*( 3)Al 2 1.30 10.55 0.105 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.63 10.48 0.072 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.52 1.22 0.023 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 0.81 1.20 0.028 67. LP ( 1)Cl 3 / 90. RY*( 8)Al 1 0.55 1.09 0.022 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.60 1.20 0.024 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 0.94 1.18 0.030 67. LP ( 1)Cl 3 /100. RY*( 8)Al 2 0.56 1.12 0.022 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.68 0.51 0.033 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.70 0.51 0.033 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 2.66 0.47 0.032 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Cl 8 2.78 0.50 0.034 69. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.69 1.31 0.027 69. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 1.69 1.31 0.042 69. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.96 1.13 0.029 69. LP ( 1)Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.99 1.00 0.029 70. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.15 0.76 0.037 70. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 0.54 0.76 0.018 70. LP ( 2)Cl 4 / 88. RY*( 6)Al 1 0.52 0.66 0.017 70. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.77 0.38 0.029 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 6.29 0.45 0.048 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 6 2.85 0.36 0.029 71. LP ( 3)Cl 4 / 84. RY*( 2)Al 1 1.25 0.74 0.027 71. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 71. LP ( 3)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.27 0.38 0.044 71. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 6 6.26 0.36 0.043 72. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.69 1.31 0.027 72. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.69 1.31 0.042 72. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.88 1.13 0.028 72. LP ( 1)Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.99 1.00 0.029 73. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.76 0.036 73. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 0.54 0.76 0.018 73. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.78 0.38 0.029 73. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.28 0.45 0.048 73. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Br 6 2.83 0.36 0.029 74. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 1.24 0.74 0.027 74. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 74. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.24 0.38 0.044 74. LP ( 3)Cl 5 /170. BD*( 1)Al 1 -Br 6 6.27 0.36 0.043 75. LP ( 1)Br 6 / 83. RY*( 1)Al 1 0.52 1.31 0.023 75. LP ( 1)Br 6 / 84. RY*( 2)Al 1 1.46 1.28 0.039 75. LP ( 1)Br 6 / 89. RY*( 7)Al 1 0.78 1.11 0.026 75. LP ( 1)Br 6 / 93. RY*( 1)Al 2 0.60 1.28 0.025 75. LP ( 1)Br 6 / 94. RY*( 2)Al 2 1.62 1.26 0.040 75. LP ( 1)Br 6 / 99. RY*( 7)Al 2 0.77 1.13 0.026 76. LP ( 2)Br 6 /168. BD*( 1)Al 1 -Cl 4 2.97 0.48 0.034 76. LP ( 2)Br 6 /169. BD*( 1)Al 1 -Cl 5 2.99 0.48 0.034 76. LP ( 2)Br 6 /173. BD*( 1)Al 2 -Br 7 2.94 0.45 0.032 76. LP ( 2)Br 6 /174. BD*( 1)Al 2 -Cl 8 3.06 0.47 0.034 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.69 1.33 0.063 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.85 1.23 0.043 77. LP ( 1)Br 7 /174. BD*( 1)Al 2 -Cl 8 1.42 1.07 0.035 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.52 0.72 0.038 78. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.63 0.61 0.018 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.11 0.34 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Br 6 3.05 0.33 0.029 78. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Cl 8 6.65 0.42 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.47 0.70 0.029 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.46 0.73 0.030 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.66 0.35 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Br 6 6.85 0.33 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 1.48 1.28 0.039 80. LP ( 1)Cl 8 / 95. RY*( 3)Al 2 1.54 1.25 0.039 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.89 1.17 0.029 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Br 7 1.12 0.97 0.030 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 1.44 0.74 0.029 81. LP ( 2)Cl 8 / 95. RY*( 3)Al 2 1.21 0.70 0.026 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.69 0.61 0.019 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Cl 3 3.04 0.37 0.030 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 6 2.91 0.35 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Br 7 6.42 0.42 0.047 82. LP ( 3)Cl 8 / 94. RY*( 2)Al 2 0.94 0.72 0.024 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 2.09 0.75 0.036 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Cl 3 6.18 0.37 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 6 6.41 0.35 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.45 0.39 0.077 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 2.69 0.36 0.102 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.83 0.53 0.074 167. BD*( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.00 0.08 0.035 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.01 0.08 0.035 170. BD*( 1)Al 1 -Br 6 / 83. RY*( 1)Al 1 0.66 0.40 0.053 170. BD*( 1)Al 1 -Br 6 / 84. RY*( 2)Al 1 2.25 0.38 0.096 170. BD*( 1)Al 1 -Br 6 /139. RY*( 7)Br 6 0.55 0.56 0.063 170. BD*( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 3 3.97 0.02 0.021 170. BD*( 1)Al 1 -Br 6 /168. BD*( 1)Al 1 -Cl 4 1.86 0.10 0.038 170. BD*( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.57 0.37 0.075 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.02 0.35 0.102 171. BD*( 1)Al 2 -Cl 3 /106. RY*( 4)Cl 3 0.51 1.03 0.078 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.81 0.54 0.071 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 2.82 0.05 0.033 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 1.92 0.08 0.033 172. BD*( 1)Al 2 -Br 6 / 93. RY*( 1)Al 2 0.72 0.39 0.052 172. BD*( 1)Al 2 -Br 6 / 94. RY*( 2)Al 2 2.42 0.37 0.094 172. BD*( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 3 0.79 0.03 0.011 172. BD*( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 3.81 0.02 0.019 172. BD*( 1)Al 2 -Br 6 /173. BD*( 1)Al 2 -Br 7 2.40 0.07 0.036 172. BD*( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Cl 8 1.77 0.10 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96928 -0.66205 170(g),172(v),169(g),168(g) 171(g),173(v),174(v) 2. BD ( 1)Al 1 -Cl 4 1.97691 -0.71293 167(g),170(g),169(g),85(g) 3. BD ( 1)Al 1 -Cl 5 1.97690 -0.71309 167(g),170(g),168(g),85(g) 4. BD ( 1)Al 1 -Br 6 1.96232 -0.62059 167(g),171(v),169(g),168(g) 172(g),173(v),84(g),174(v) 94(v) 5. BD ( 1)Al 2 -Cl 3 1.96932 -0.67086 172(g),170(v),174(g),173(g) 167(g),168(v),169(v) 6. BD ( 1)Al 2 -Br 6 1.96224 -0.62789 171(g),167(v),174(g),173(g) 170(g),168(v),94(g),169(v) 88(v) 7. BD ( 1)Al 2 -Br 7 1.97080 -0.68620 171(g),172(g),95(g),174(g) 8. BD ( 1)Al 2 -Cl 8 1.97634 -0.72316 171(g),172(g),173(g),95(g) 93(g) 9. CR ( 1)Al 1 2.00000 -55.45056 10. CR ( 2)Al 1 1.99949 -4.92800 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79622 12. CR ( 4)Al 1 1.99996 -2.79359 13. CR ( 5)Al 1 1.99992 -2.79822 14. CR ( 1)Al 2 2.00000 -55.47080 15. CR ( 2)Al 2 1.99954 -4.91174 167(v),170(v) 16. CR ( 3)Al 2 1.99993 -2.79790 17. CR ( 4)Al 2 1.99996 -2.79513 18. CR ( 5)Al 2 1.99992 -2.79964 19. CR ( 1)Cl 3 2.00000 -100.50901 20. CR ( 2)Cl 3 1.99979 -10.28326 94(v),84(v),93(v) 21. CR ( 3)Cl 3 1.99994 -7.27739 22. CR ( 4)Cl 3 1.99998 -7.27390 23. CR ( 5)Cl 3 1.99997 -7.27687 24. CR ( 1)Cl 4 2.00000 -100.48048 25. CR ( 2)Cl 4 1.99978 -10.19564 85(v),87(v),83(v) 26. CR ( 3)Cl 4 1.99996 -7.22235 27. CR ( 4)Cl 4 1.99996 -7.22258 28. CR ( 5)Cl 4 1.99999 -7.22057 29. CR ( 1)Cl 5 2.00000 -100.48092 30. CR ( 2)Cl 5 1.99978 -10.19573 85(v),83(v),87(v) 31. CR ( 3)Cl 5 1.99998 -7.22092 32. CR ( 4)Cl 5 1.99994 -7.22447 33. CR ( 5)Cl 5 1.99999 -7.22075 34. CR ( 1)Br 6 2.00000 -476.60123 35. CR ( 2)Br 6 1.99992 -68.15152 94(v),84(v),101(v),93(v) 36. CR ( 3)Br 6 1.99980 -8.38130 37. CR ( 4)Br 6 1.99999 -54.62210 38. CR ( 5)Br 6 1.99991 -8.43028 39. CR ( 6)Br 6 2.00000 -54.62016 40. CR ( 7)Br 6 1.99998 -8.42627 41. CR ( 8)Br 6 1.99999 -54.62169 42. CR ( 9)Br 6 1.99995 -8.43041 43. CR ( 10)Br 6 1.99999 -2.71334 44. CR ( 11)Br 6 1.99994 -2.71736 45. CR ( 12)Br 6 1.99999 -2.71328 46. CR ( 13)Br 6 1.99998 -2.71336 47. CR ( 14)Br 6 1.99998 -2.71595 48. CR ( 1)Br 7 2.00000 -476.57452 49. CR ( 2)Br 7 1.99992 -68.01824 95(v),97(v) 50. CR ( 3)Br 7 1.99980 -8.36082 95(v),174(v),97(v) 51. CR ( 4)Br 7 1.99999 -55.09098 52. CR ( 5)Br 7 1.99994 -7.85525 53. CR ( 6)Br 7 1.99999 -55.09111 54. CR ( 7)Br 7 1.99993 -7.85569 55. CR ( 8)Br 7 2.00000 -55.09011 56. CR ( 9)Br 7 1.99998 -7.85290 57. CR ( 10)Br 7 1.99996 -2.66381 58. CR ( 11)Br 7 1.99999 -2.66093 59. CR ( 12)Br 7 1.99999 -2.66136 60. CR ( 13)Br 7 1.99998 -2.66366 61. CR ( 14)Br 7 1.99999 -2.66034 62. CR ( 1)Cl 8 2.00000 -100.48372 63. CR ( 2)Cl 8 1.99978 -10.18433 95(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99998 -7.22115 65. CR ( 4)Cl 8 1.99994 -7.22486 66. CR ( 5)Cl 8 1.99999 -7.22108 67. LP ( 1)Cl 3 1.98222 -0.79743 94(v),84(v),93(v),100(v) 90(v),83(v) 68. LP ( 2)Cl 3 1.95388 -0.39046 174(v),169(v),168(v),173(v) 69. LP ( 1)Cl 4 1.98461 -0.88357 85(v),169(v),87(v),83(v) 70. LP ( 2)Cl 4 1.93394 -0.33707 169(v),170(v),167(v),83(v) 85(v),88(v) 71. LP ( 3)Cl 4 1.92703 -0.33826 167(v),170(v),86(v),84(v) 72. LP ( 1)Cl 5 1.98463 -0.88370 85(v),168(v),87(v),83(v) 73. LP ( 2)Cl 5 1.93406 -0.33736 168(v),170(v),167(v),83(v) 85(v) 74. LP ( 3)Cl 5 1.92723 -0.33852 170(v),167(v),86(v),84(v) 75. LP ( 1)Br 6 1.98130 -0.88435 94(v),84(v),89(v),99(v) 93(v),83(v) 76. LP ( 2)Br 6 1.94474 -0.36229 174(v),169(v),168(v),173(v) 77. LP ( 1)Br 7 1.98106 -0.96486 95(v),97(v),174(v) 78. LP ( 2)Br 7 1.92218 -0.31470 174(v),171(v),172(v),93(v) 98(v) 79. LP ( 3)Br 7 1.91416 -0.31613 172(v),171(v),96(v),94(v) 80. LP ( 1)Cl 8 1.98316 -0.88269 95(v),93(v),173(v),98(v) 81. LP ( 2)Cl 8 1.93242 -0.33705 173(v),171(v),172(v),93(v) 95(v),97(v) 82. LP ( 3)Cl 8 1.92602 -0.33852 172(v),171(v),96(v),94(v) 83. RY*( 1)Al 1 0.02450 0.42373 84. RY*( 2)Al 1 0.02099 0.39760 85. RY*( 3)Al 1 0.01943 0.42213 86. RY*( 4)Al 1 0.00888 0.42058 87. RY*( 5)Al 1 0.00365 0.24486 88. RY*( 6)Al 1 0.00346 0.32786 89. RY*( 7)Al 1 0.00210 0.22236 90. RY*( 8)Al 1 0.00175 0.29652 91. RY*( 9)Al 1 0.00057 0.21232 92. RY*( 10)Al 1 0.00001 1.96765 93. RY*( 1)Al 2 0.02697 0.40060 94. RY*( 2)Al 2 0.02280 0.38031 95. RY*( 3)Al 2 0.02050 0.36472 96. RY*( 4)Al 2 0.00921 0.41582 97. RY*( 5)Al 2 0.00465 0.26862 98. RY*( 6)Al 2 0.00334 0.29090 99. RY*( 7)Al 2 0.00214 0.24960 100. RY*( 8)Al 2 0.00183 0.31869 101. RY*( 9)Al 2 0.00076 0.20394 102. RY*( 10)Al 2 0.00001 1.98357 103. RY*( 1)Cl 3 0.00040 0.80669 104. RY*( 2)Cl 3 0.00031 0.82840 105. RY*( 3)Cl 3 0.00028 0.83488 106. RY*( 4)Cl 3 0.00024 1.05759 107. RY*( 5)Cl 3 0.00017 0.76639 108. RY*( 6)Cl 3 0.00013 0.63989 109. RY*( 7)Cl 3 0.00012 0.57266 110. RY*( 8)Cl 3 0.00005 0.58569 111. RY*( 9)Cl 3 0.00002 0.83964 112. RY*( 10)Cl 3 0.00000 4.15246 113. RY*( 1)Cl 4 0.00023 0.83074 114. RY*( 2)Cl 4 0.00014 0.84662 115. RY*( 3)Cl 4 0.00010 0.84996 116. RY*( 4)Cl 4 0.00011 0.62452 117. RY*( 5)Cl 4 0.00006 0.57537 118. RY*( 6)Cl 4 0.00003 0.82814 119. RY*( 7)Cl 4 0.00001 0.79412 120. RY*( 8)Cl 4 0.00001 0.84806 121. RY*( 9)Cl 4 0.00000 4.13961 122. RY*( 10)Cl 4 0.00001 0.81204 123. RY*( 1)Cl 5 0.00023 0.82841 124. RY*( 2)Cl 5 0.00015 0.84635 125. RY*( 3)Cl 5 0.00011 0.65661 126. RY*( 4)Cl 5 0.00010 0.81464 127. RY*( 5)Cl 5 0.00006 0.57725 128. RY*( 6)Cl 5 0.00003 0.78168 129. RY*( 7)Cl 5 0.00001 0.84777 130. RY*( 8)Cl 5 0.00001 0.82401 131. RY*( 9)Cl 5 0.00000 4.14793 132. RY*( 10)Cl 5 0.00000 0.82294 133. RY*( 1)Br 6 0.00049 0.57459 134. RY*( 2)Br 6 0.00044 0.76506 135. RY*( 3)Br 6 0.00041 0.56947 136. RY*( 4)Br 6 0.00036 0.86310 137. RY*( 5)Br 6 0.00023 0.48195 138. RY*( 6)Br 6 0.00019 1.34869 139. RY*( 7)Br 6 0.00008 0.58588 140. RY*( 8)Br 6 0.00002 4.04420 141. RY*( 9)Br 6 0.00003 0.58551 142. RY*( 10)Br 6 0.00000 22.22948 143. RY*( 11)Br 6 0.00001 12.54460 144. RY*( 12)Br 6 0.00000 47.27546 145. RY*( 1)Br 7 0.00027 0.72673 146. RY*( 2)Br 7 0.00021 0.84439 147. RY*( 3)Br 7 0.00015 0.55912 148. RY*( 4)Br 7 0.00010 0.54142 149. RY*( 5)Br 7 0.00005 0.52657 150. RY*( 6)Br 7 0.00004 5.43463 151. RY*( 7)Br 7 0.00004 1.78166 152. RY*( 8)Br 7 0.00002 1.19566 153. RY*( 9)Br 7 0.00001 12.59747 154. RY*( 10)Br 7 0.00001 0.67370 155. RY*( 11)Br 7 0.00000 43.66015 156. RY*( 12)Br 7 0.00000 23.09161 157. RY*( 1)Cl 8 0.00026 0.79243 158. RY*( 2)Cl 8 0.00014 0.80117 159. RY*( 3)Cl 8 0.00013 0.69096 160. RY*( 4)Cl 8 0.00011 0.75079 161. RY*( 5)Cl 8 0.00007 0.74276 162. RY*( 6)Cl 8 0.00004 0.76247 163. RY*( 7)Cl 8 0.00002 0.77354 164. RY*( 8)Cl 8 0.00000 4.16113 165. RY*( 9)Cl 8 0.00001 0.84893 166. RY*( 10)Cl 8 0.00000 0.85435 167. BD*( 1)Al 1 -Cl 3 0.12731 0.03824 171(g),84(g),170(g),169(g) 168(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.07630 0.11661 169. BD*( 1)Al 1 -Cl 5 0.07633 0.11644 170. BD*( 1)Al 1 -Br 6 0.12415 0.02112 172(g),167(g),84(g),169(g) 168(g),171(v),83(g),139(g) 171. BD*( 1)Al 2 -Cl 3 0.13955 0.02996 167(g),94(g),172(g),173(g) 93(g),174(g),170(v),109(g) 106(g) 172. BD*( 1)Al 2 -Br 6 0.13686 0.01278 170(g),94(g),171(g),173(g) 174(g),93(g) 173. BD*( 1)Al 2 -Br 7 0.07738 0.08413 174. BD*( 1)Al 2 -Cl 8 0.08453 0.10918 ------------------------------- Total Lewis 162.97301 ( 99.3738%) Valence non-Lewis 0.84242 ( 0.5137%) Rydberg non-Lewis 0.18457 ( 0.1125%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MT 217|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=con nectivity||Title Card Required||0,1|Al,-0.6591947329,0.7416470122,0.00 27399954|Al,1.6708988599,3.0720657405,-0.0113500621|Cl,-0.6300970982,3 .0356664764,-0.0057741851|Cl,-1.4348120906,0.0563798303,1.8261769777|C l,-1.4400520239,0.0443784784,-1.8143389317|Br,1.7711781612,0.629303933 9,-0.0003660688|Br,2.4022623459,3.8868027594,-1.956265034|Cl,2.3315545 387,3.8149231389,1.8366423187||Version=EM64W-G09RevD.01|State=1-A|HF=- 7469.5398635|RMSD=1.637e-009|RMSF=7.823e-005|Dipole=0.3533559,-0.08253 9,-0.1889735|Quadrupole=0.8471211,1.4755622,-2.3226833,-5.4627268,-0.6 043759,-0.9716886|PG=C01 [X(Al2Br2Cl4)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 7 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:49:46 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.6591947329,0.7416470122,0.0027399954 Al,0,1.6708988599,3.0720657405,-0.0113500621 Cl,0,-0.6300970982,3.0356664764,-0.0057741851 Cl,0,-1.4348120906,0.0563798303,1.8261769777 Cl,0,-1.4400520239,0.0443784784,-1.8143389317 Br,0,1.7711781612,0.6293039339,-0.0003660688 Br,0,2.4022623459,3.8868027594,-1.956265034 Cl,0,2.3315545387,3.8149231389,1.8366423187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2942 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0967 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.0971 calculate D2E/DX2 analytically ! ! R4 R(1,6) 2.433 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.3013 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.4448 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.2319 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.0984 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 109.5558 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.5102 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 91.9196 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 120.4739 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8271 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.8241 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 91.4438 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 109.6047 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 108.5577 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 110.806 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 109.6842 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 122.3456 calculate D2E/DX2 analytically ! ! A13 A(1,3,2) 91.6335 calculate D2E/DX2 analytically ! ! A14 A(1,6,2) 85.003 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 112.9716 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) -112.8549 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) 0.0525 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,2) -0.0496 calculate D2E/DX2 analytically ! ! D5 D(4,1,6,2) -111.8315 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,2) 111.6823 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,1) -0.0522 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,1) 112.6636 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,1) -111.3912 calculate D2E/DX2 analytically ! ! D10 D(3,2,6,1) 0.0494 calculate D2E/DX2 analytically ! ! D11 D(7,2,6,1) -111.5816 calculate D2E/DX2 analytically ! ! D12 D(8,2,6,1) 110.3617 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 -0.659195 0.741647 0.002740 2 13 0 1.670899 3.072066 -0.011350 3 17 0 -0.630097 3.035666 -0.005774 4 17 0 -1.434812 0.056380 1.826177 5 17 0 -1.440052 0.044378 -1.814339 6 35 0 1.771178 0.629304 -0.000366 7 35 0 2.402262 3.886803 -1.956265 8 17 0 2.331555 3.814923 1.836642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.294220 2.301291 0.000000 4 Cl 2.096687 4.702798 3.588838 0.000000 5 Cl 2.097069 4.700604 3.588138 3.640539 0.000000 6 Br 2.432970 2.444844 3.399519 3.734016 3.734252 7 Br 4.806477 2.231901 3.704599 6.610760 5.435784 8 Cl 4.663990 2.098423 3.573950 5.320928 6.463102 6 7 8 6 Br 0.000000 7 Br 3.851637 0.000000 8 Cl 3.719784 3.794247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.943383 -0.226472 -0.224338 2 13 0 1.269380 0.506041 -0.180018 3 17 0 -0.301165 0.057168 -1.801079 4 17 0 -3.358887 1.310155 -0.401036 5 17 0 -2.550232 -2.233649 -0.198396 6 35 0 -0.391694 0.231532 1.592758 7 35 0 2.774055 -1.141248 -0.118560 8 17 0 1.820836 2.525482 -0.325390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617370 0.2757179 0.2432018 Standard basis: 6-31G(d,p) (6D, 7F) There are 174 symmetry adapted cartesian basis functions of A symmetry. There are 174 symmetry adapted basis functions of A symmetry. 174 basis functions, 478 primitive gaussians, 174 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1736.6204540186 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 174 RedAO= T EigKep= 6.79D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\Lwes_acid_bases_miniproject\Isomer2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=118699583. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -7469.53986346 A.U. after 1 cycles NFock= 1 Conv=0.74D-09 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 174 NBasis= 174 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 174 NOA= 82 NOB= 82 NVA= 92 NVB= 92 **** Warning!!: The largest alpha MO coefficient is 0.16420760D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=118590666. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.79D-14 3.70D-09 XBig12= 1.01D+02 2.98D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.79D-14 3.70D-09 XBig12= 1.14D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 2.79D-14 3.70D-09 XBig12= 1.85D-01 8.99D-02. 24 vectors produced by pass 3 Test12= 2.79D-14 3.70D-09 XBig12= 9.86D-03 1.40D-02. 24 vectors produced by pass 4 Test12= 2.79D-14 3.70D-09 XBig12= 3.87D-05 8.49D-04. 24 vectors produced by pass 5 Test12= 2.79D-14 3.70D-09 XBig12= 1.19D-07 4.99D-05. 11 vectors produced by pass 6 Test12= 2.79D-14 3.70D-09 XBig12= 2.35D-10 2.05D-06. 3 vectors produced by pass 7 Test12= 2.79D-14 3.70D-09 XBig12= 3.41D-13 6.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 158 with 27 vectors. Isotropic polarizability for W= 0.000000 111.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.98215-482.92859-101.60340-101.55060-101.55036 Alpha occ. eigenvalues -- -101.55013 -61.94417 -61.89104 -56.46052 -56.46015 Alpha occ. eigenvalues -- -56.45873 -56.40796 -56.40615 -56.40609 -56.16967 Alpha occ. eigenvalues -- -56.16797 -9.52378 -9.46918 -9.46895 -9.46872 Alpha occ. eigenvalues -- -8.65307 -8.60036 -7.28261 -7.28167 -7.27828 Alpha occ. eigenvalues -- -7.22956 -7.22932 -7.22910 -7.22494 -7.22473 Alpha occ. eigenvalues -- -7.22471 -7.22449 -7.22449 -7.22427 -6.59951 Alpha occ. eigenvalues -- -6.59914 -6.59391 -6.54937 -6.54276 -6.54251 Alpha occ. eigenvalues -- -4.24701 -4.24561 -2.80158 -2.80072 -2.80024 Alpha occ. eigenvalues -- -2.79928 -2.79890 -2.79750 -2.71771 -2.71756 Alpha occ. eigenvalues -- -2.71334 -2.71306 -2.71182 -2.66584 -2.66390 Alpha occ. eigenvalues -- -2.66369 -2.65841 -2.65840 -0.89376 -0.84081 Alpha occ. eigenvalues -- -0.83360 -0.82743 -0.82529 -0.78244 -0.49974 Alpha occ. eigenvalues -- -0.49476 -0.44294 -0.42668 -0.42200 -0.40128 Alpha occ. eigenvalues -- -0.39456 -0.39320 -0.38313 -0.36520 -0.35346 Alpha occ. eigenvalues -- -0.35180 -0.34556 -0.34372 -0.33916 -0.33366 Alpha occ. eigenvalues -- -0.32160 -0.31803 Alpha virt. eigenvalues -- -0.05458 -0.04636 -0.02664 0.01623 0.02215 Alpha virt. eigenvalues -- 0.03109 0.03614 0.04839 0.08017 0.10850 Alpha virt. eigenvalues -- 0.13335 0.14520 0.15075 0.16184 0.18205 Alpha virt. eigenvalues -- 0.19945 0.23564 0.27319 0.30205 0.31342 Alpha virt. eigenvalues -- 0.31477 0.33152 0.33766 0.35317 0.36116 Alpha virt. eigenvalues -- 0.37477 0.39173 0.40088 0.40813 0.43191 Alpha virt. eigenvalues -- 0.43552 0.44210 0.44413 0.46512 0.48080 Alpha virt. eigenvalues -- 0.48723 0.49973 0.51169 0.51651 0.52769 Alpha virt. eigenvalues -- 0.53904 0.54936 0.55837 0.56315 0.57674 Alpha virt. eigenvalues -- 0.59899 0.60258 0.62228 0.63211 0.64361 Alpha virt. eigenvalues -- 0.64605 0.65516 0.67485 0.67846 0.69318 Alpha virt. eigenvalues -- 0.70621 0.74557 0.81938 0.82877 0.85292 Alpha virt. eigenvalues -- 0.85591 0.85635 0.85806 0.86008 0.86436 Alpha virt. eigenvalues -- 0.88638 0.92937 0.93478 0.94574 0.95076 Alpha virt. eigenvalues -- 0.95960 0.98112 0.98930 1.01420 1.04002 Alpha virt. eigenvalues -- 1.08216 1.11870 1.23781 1.25763 1.28232 Alpha virt. eigenvalues -- 1.65274 1.70112 2.03538 2.06046 4.22371 Alpha virt. eigenvalues -- 4.25630 4.27580 4.28195 8.71739 8.76947 Alpha virt. eigenvalues -- 75.90838 76.87123 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.98215-482.92859-101.60340-101.55060-101.55036 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00002 -0.00001 0.00000 -0.00002 3 2PX 0.00001 0.00001 -0.00001 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00004 0.00000 0.00001 0.00000 0.00000 6 3S 0.00016 0.00001 -0.00002 0.00002 0.00013 7 3PX 0.00021 -0.00008 0.00006 0.00002 -0.00001 8 3PY 0.00005 -0.00001 0.00001 0.00000 -0.00008 9 3PZ -0.00001 0.00003 -0.00005 0.00000 0.00000 10 4S 0.00192 -0.00050 -0.00012 -0.00006 -0.00021 11 4PX 0.00070 -0.00036 -0.00003 -0.00005 0.00005 12 4PY 0.00024 0.00076 0.00000 0.00005 0.00022 13 4PZ 0.00094 -0.00002 0.00007 0.00000 0.00000 14 5XX -0.00003 0.00000 0.00005 0.00000 -0.00005 15 5YY 0.00003 0.00002 -0.00001 0.00000 0.00002 16 5ZZ -0.00012 0.00003 0.00005 0.00000 -0.00005 17 5XY -0.00003 -0.00002 0.00002 0.00000 0.00003 18 5XZ -0.00011 0.00001 -0.00006 0.00000 0.00000 19 5YZ -0.00004 0.00000 -0.00001 0.00000 0.00000 20 2 Al 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 21 2S -0.00001 0.00001 -0.00001 -0.00002 0.00000 22 2PX -0.00001 0.00001 0.00001 0.00000 0.00000 23 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00000 0.00001 0.00000 0.00000 25 3S 0.00013 -0.00047 -0.00003 0.00013 0.00002 26 3PX -0.00022 0.00005 -0.00006 0.00001 -0.00002 27 3PY -0.00005 0.00000 -0.00002 0.00008 0.00000 28 3PZ -0.00002 0.00000 -0.00006 -0.00001 0.00000 29 4S 0.00213 0.00366 -0.00011 -0.00018 -0.00005 30 4PX 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0.00000 0.00000 51 4PZ -0.00059 -0.00004 -0.00001 -0.00001 -0.00001 52 5XX 0.00010 0.00001 0.00754 0.00001 0.00001 53 5YY 0.00010 0.00004 0.00756 0.00000 0.00000 54 5ZZ 0.00014 0.00002 0.00753 0.00001 0.00001 55 5XY 0.00000 0.00002 -0.00001 0.00000 0.00000 56 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 57 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 -0.00003 0.00064 59 2S 0.00002 0.00002 0.00000 0.00000 0.00001 60 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 61 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00008 0.00005 -0.00001 0.00000 -0.00002 64 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 65 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 66 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 4S -0.00049 -0.00047 0.00002 -0.00002 -0.00002 68 4PX -0.00022 -0.00006 -0.00001 0.00001 -0.00002 69 4PY -0.00003 0.00004 -0.00001 0.00000 -0.00002 70 4PZ -0.00020 -0.00002 0.00000 0.00000 0.00000 71 5XX 0.00000 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0.00003 -0.00004 0.00000 0.00000 0.00753 93 5XY -0.00002 0.00000 0.00000 0.00000 -0.00001 94 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 95 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 96 6 Br 1S 0.99491 -0.00069 0.00000 0.00000 0.00000 97 2S 0.03265 0.00006 -0.00001 -0.00001 -0.00001 98 3S -0.04448 -0.00024 0.00003 0.00002 0.00002 99 4S -0.04487 -0.00029 0.00003 0.00003 0.00003 100 5S -0.02268 0.00032 0.00002 0.00001 0.00001 101 6S -0.02875 -0.00157 0.00006 0.00004 0.00005 102 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 103 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 105 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 106 8PY 0.00001 0.00001 0.00000 0.00000 0.00000 107 8PZ 0.00009 -0.00001 0.00000 0.00000 0.00000 108 9PX 0.00002 0.00009 0.00000 0.00001 -0.00001 109 9PY -0.00003 -0.00005 0.00000 0.00000 0.00000 110 9PZ -0.00049 0.00002 0.00000 -0.00001 -0.00001 111 10PX -0.00006 -0.00046 0.00000 -0.00001 0.00000 112 10PY 0.00008 0.00020 0.00000 0.00001 0.00000 113 10PZ 0.00141 0.00011 0.00000 0.00000 0.00000 114 11XX 0.04293 0.00029 -0.00004 -0.00003 -0.00003 115 11YY 0.04292 0.00028 -0.00004 -0.00003 -0.00002 116 11ZZ 0.04293 0.00029 -0.00003 -0.00003 -0.00003 117 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 118 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 119 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 12XX 0.01286 0.00025 -0.00001 -0.00001 -0.00001 121 12YY 0.01298 0.00037 -0.00002 -0.00001 -0.00001 122 12ZZ 0.01286 0.00030 -0.00005 0.00000 0.00000 123 12XY -0.00003 0.00006 0.00000 0.00000 0.00000 124 12XZ 0.00001 0.00004 0.00000 0.00000 0.00000 125 12YZ -0.00001 -0.00004 0.00000 0.00000 0.00000 126 7 Br 1S 0.00073 0.99489 0.00000 0.00000 0.00000 127 2S 0.00011 0.03257 -0.00001 0.00001 0.00000 128 3S -0.00031 -0.04424 0.00002 -0.00002 -0.00001 129 4S -0.00035 -0.04459 0.00003 -0.00001 -0.00001 130 5S 0.00020 -0.02263 0.00002 0.00004 0.00001 131 6S -0.00138 -0.02833 0.00003 -0.00017 -0.00007 132 7PX 0.00000 -0.00002 0.00000 0.00000 0.00000 133 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 134 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 8PX 0.00000 0.00009 0.00000 0.00000 0.00000 136 8PY 0.00001 -0.00007 0.00000 0.00000 0.00000 137 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 138 9PX -0.00004 -0.00045 -0.00001 -0.00001 0.00000 139 9PY -0.00003 0.00037 0.00000 0.00000 0.00000 140 9PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 141 10PX 0.00031 0.00129 0.00001 0.00003 -0.00001 142 10PY -0.00004 -0.00105 0.00001 0.00002 -0.00001 143 10PZ -0.00018 0.00003 0.00000 0.00000 0.00000 144 11XX 0.00036 0.04265 -0.00003 0.00002 0.00001 145 11YY 0.00035 0.04264 -0.00003 0.00002 0.00001 146 11ZZ 0.00035 0.04264 -0.00003 0.00002 0.00001 147 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 148 11XZ 0.00001 0.00000 0.00000 0.00000 0.00000 149 11YZ 0.00001 0.00000 0.00000 0.00000 0.00000 150 12XX 0.00025 0.01266 -0.00001 0.00004 0.00002 151 12YY 0.00031 0.01274 0.00000 0.00004 0.00001 152 12ZZ 0.00033 0.01274 -0.00001 0.00005 0.00001 153 12XY 0.00001 0.00007 0.00000 -0.00001 0.00000 154 12XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 155 12YZ -0.00004 0.00000 0.00000 0.00000 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00001 0.99600 -0.00012 157 2S 0.00002 -0.00001 0.00000 0.01516 0.00000 158 2PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 159 2PY -0.00001 0.00000 0.00000 -0.00004 0.00000 160 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 161 3S 0.00008 0.00001 -0.00001 -0.02106 0.00000 162 3PX -0.00002 0.00010 -0.00001 0.00002 0.00000 163 3PY 0.00004 -0.00003 -0.00001 0.00006 0.00000 164 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 165 4S -0.00049 0.00022 0.00002 0.00184 0.00005 166 4PX 0.00021 -0.00035 0.00001 -0.00003 -0.00001 167 4PY 0.00008 0.00027 0.00000 -0.00006 -0.00001 168 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00001 -0.00001 0.00001 0.00753 -0.00001 170 5YY 0.00001 -0.00008 0.00001 0.00751 -0.00001 171 5ZZ 0.00003 -0.00004 0.00000 0.00753 -0.00001 172 5XY -0.00002 0.00002 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0.00001 166 4PX -0.00013 -0.00199 0.00000 0.00000 -0.00001 167 4PY 0.00031 -0.00718 -0.00006 -0.00001 -0.00002 168 4PZ 0.00001 -0.00005 -0.00122 0.00000 0.00000 169 5XX 0.00000 0.00001 0.00000 0.00000 0.00000 170 5YY -0.00001 0.00004 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00001 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 11ZZ 2.71640 147 11XY 0.00000 1.98202 148 11XZ 0.00000 0.00000 1.98245 149 11YZ 0.00000 0.00000 0.00000 1.98238 150 12XX 0.01450 0.00000 0.00000 0.00000 0.08687 151 12YY 0.01460 0.00000 0.00000 0.00000 0.02756 152 12ZZ 0.05590 0.00000 0.00000 0.00000 0.02729 153 12XY 0.00000 0.00868 0.00000 0.00000 0.00000 154 12XZ 0.00000 0.00000 0.00832 0.00000 0.00000 155 12YZ 0.00000 0.00000 0.00000 0.00835 0.00000 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00000 0.00000 0.00000 0.00000 0.00004 166 4PX 0.00000 0.00000 0.00000 0.00000 0.00001 167 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 12YY 0.08768 152 12ZZ 0.02740 0.08266 153 12XY 0.00000 0.00000 0.00302 154 12XZ 0.00000 0.00000 0.00000 0.00209 155 12YZ 0.00000 0.00000 0.00000 0.00000 0.00223 156 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4S 0.00001 0.00002 0.00000 0.00000 0.00000 166 4PX 0.00012 0.00002 0.00000 0.00000 0.00000 167 4PY 0.00003 -0.00003 0.00002 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 169 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8 Cl 1S 2.16061 157 2S -0.16507 2.38954 158 2PX 0.00000 0.00000 2.11750 159 2PY 0.00000 0.00000 0.00000 2.09766 160 2PZ 0.00000 0.00000 0.00000 0.00000 2.11787 161 3S 0.00052 -0.14834 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 -0.10908 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 -0.09127 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10914 165 4S 0.00245 -0.07612 0.00000 0.00000 0.00000 166 4PX 0.00000 0.00000 -0.01563 0.00000 0.00000 167 4PY 0.00000 0.00000 0.00000 -0.01035 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01624 169 5XX 0.00006 -0.00373 0.00000 0.00000 0.00000 170 5YY 0.00006 -0.00481 0.00000 0.00000 0.00000 171 5ZZ 0.00006 -0.00370 0.00000 0.00000 0.00000 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 1.20462 162 3PX 0.00000 1.00720 163 3PY 0.00000 0.00000 0.85801 164 3PZ 0.00000 0.00000 0.00000 1.00348 165 4S 0.42067 0.00000 0.00000 0.00000 0.24453 166 4PX 0.00000 0.31604 0.00000 0.00000 0.00000 167 4PY 0.00000 0.00000 0.20205 0.00000 0.00000 168 4PZ 0.00000 0.00000 0.00000 0.33325 0.00000 169 5XX -0.01342 0.00000 0.00000 0.00000 -0.00306 170 5YY -0.00344 0.00000 0.00000 0.00000 -0.00404 171 5ZZ -0.01368 0.00000 0.00000 0.00000 -0.00258 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 4PX 0.25813 167 4PY 0.00000 0.12686 168 4PZ 0.00000 0.00000 0.28646 169 5XX 0.00000 0.00000 0.00000 0.00125 170 5YY 0.00000 0.00000 0.00000 -0.00006 0.00340 171 5ZZ 0.00000 0.00000 0.00000 0.00035 -0.00007 172 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 171 5ZZ 0.00115 172 5XY 0.00000 0.00130 173 5XZ 0.00000 0.00000 0.00011 174 5YZ 0.00000 0.00000 0.00000 0.00106 Gross orbital populations: 1 1 1 Al 1S 1.99883 2 2S 1.99019 3 2PX 1.98746 4 2PY 1.98860 5 2PZ 1.98730 6 3S 0.87511 7 3PX 0.41905 8 3PY 0.49692 9 3PZ 0.33556 10 4S -0.05986 11 4PX 0.07899 12 4PY 0.03027 13 4PZ 0.06745 14 5XX 0.01810 15 5YY 0.06359 16 5ZZ -0.01768 17 5XY 0.08695 18 5XZ 0.07261 19 5YZ 0.05036 20 2 Al 1S 1.99884 21 2S 1.99024 22 2PX 1.98734 23 2PY 1.98851 24 2PZ 1.98724 25 3S 0.88343 26 3PX 0.41278 27 3PY 0.49652 28 3PZ 0.32926 29 4S -0.03917 30 4PX 0.09500 31 4PY 0.05480 32 4PZ 0.07615 33 5XX 0.01087 34 5YY 0.05805 35 5ZZ -0.01845 36 5XY 0.07896 37 5XZ 0.06921 38 5YZ 0.04786 39 3 Cl 1S 1.99864 40 2S 1.98851 41 2PX 1.99018 42 2PY 1.99192 43 2PZ 1.99087 44 3S 1.45628 45 3PX 1.17588 46 3PY 1.30047 47 3PZ 1.20589 48 4S 0.53688 49 4PX 0.45717 50 4PY 0.61267 51 4PZ 0.48382 52 5XX -0.00409 53 5YY -0.02276 54 5ZZ -0.00728 55 5XY 0.00079 56 5XZ 0.00672 57 5YZ 0.00187 58 4 Cl 1S 1.99864 59 2S 1.98842 60 2PX 1.99086 61 2PY 1.99082 62 2PZ 1.99170 63 3S 1.45739 64 3PX 1.19794 65 3PY 1.18976 66 3PZ 1.25733 67 4S 0.53676 68 4PX 0.50340 69 4PY 0.49235 70 4PZ 0.63505 71 5XX -0.01144 72 5YY -0.00998 73 5ZZ -0.02020 74 5XY 0.00521 75 5XZ 0.00109 76 5YZ 0.00113 77 5 Cl 1S 1.99864 78 2S 1.98842 79 2PX 1.99150 80 2PY 1.99016 81 2PZ 1.99171 82 3S 1.45729 83 3PX 1.25606 84 3PY 1.13029 85 3PZ 1.25869 86 4S 0.53712 87 4PX 0.59503 88 4PY 0.39993 89 4PZ 0.63700 90 5XX -0.01943 91 5YY 0.00032 92 5ZZ -0.02035 93 5XY 0.00311 94 5XZ 0.00025 95 5YZ 0.00186 96 6 Br 1S 2.00288 97 2S 2.19149 98 3S 0.73236 99 4S 1.66214 100 5S 1.21309 101 6S 0.66110 102 7PX 1.99685 103 7PY 1.99729 104 7PZ 1.99697 105 8PX 1.99273 106 8PY 1.99392 107 8PZ 1.99291 108 9PX 0.92716 109 9PY 1.03462 110 9PZ 0.94382 111 10PX 0.72189 112 10PY 0.87369 113 10PZ 0.70957 114 11XX 1.05624 115 11YY 1.05726 116 11ZZ 1.05634 117 11XY 1.99066 118 11XZ 1.99011 119 11YZ 1.99065 120 12XX 0.10271 121 12YY 0.07717 122 12ZZ 0.10821 123 12XY 0.01137 124 12XZ 0.02507 125 12YZ 0.01438 126 7 Br 1S 2.00285 127 2S 2.19069 128 3S 0.73306 129 4S 1.66325 130 5S 1.19767 131 6S 0.70575 132 7PX 1.99701 133 7PY 1.99703 134 7PZ 1.99728 135 8PX 1.99303 136 8PY 1.99295 137 8PZ 1.99368 138 9PX 0.94563 139 9PY 0.93347 140 9PZ 0.99634 141 10PX 0.74345 142 10PY 0.73061 143 10PZ 0.89288 144 11XX 1.05607 145 11YY 1.05616 146 11ZZ 1.05670 147 11XY 1.99035 148 11XZ 1.99073 149 11YZ 1.99069 150 12XX 0.08905 151 12YY 0.09229 152 12ZZ 0.07270 153 12XY 0.01833 154 12XZ 0.01191 155 12YZ 0.01205 156 8 Cl 1S 1.99864 157 2S 1.98843 158 2PX 1.99153 159 2PY 1.99013 160 2PZ 1.99171 161 3S 1.45751 162 3PX 1.25915 163 3PY 1.12748 164 3PZ 1.25768 165 4S 0.53739 166 4PX 0.59714 167 4PY 0.39679 168 4PZ 0.63687 169 5XX -0.01970 170 5YY 0.00060 171 5ZZ -0.02029 172 5XY 0.00293 173 5XZ 0.00023 174 5YZ 0.00194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.237198 -0.017983 0.198121 0.414997 0.414615 0.229651 2 Al -0.017983 11.247237 0.190662 -0.003458 -0.003306 0.221366 3 Cl 0.198121 0.190662 16.897543 -0.018448 -0.018496 -0.046176 4 Cl 0.414997 -0.003458 -0.018448 16.839520 -0.018125 -0.018265 5 Cl 0.414615 -0.003306 -0.018496 -0.018125 16.841188 -0.018265 6 Br 0.229651 0.221366 -0.046176 -0.018265 -0.018265 34.794225 7 Br -0.003412 0.461708 -0.019609 -0.000002 -0.000008 -0.018937 8 Cl -0.003376 0.411192 -0.019166 0.000013 -0.000003 -0.018929 7 8 1 Al -0.003412 -0.003376 2 Al 0.461708 0.411192 3 Cl -0.019609 -0.019166 4 Cl -0.000002 0.000013 5 Cl -0.000008 -0.000003 6 Br -0.018937 -0.018929 7 Br 34.741547 -0.017630 8 Cl -0.017630 16.844075 Mulliken charges: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.164431 4 Cl -0.196233 5 Cl -0.197600 6 Br -0.124671 7 Br -0.143658 8 Cl -0.196176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.164431 4 Cl -0.196233 5 Cl -0.197600 6 Br -0.124671 7 Br -0.143658 8 Cl -0.196176 APT charges: 1 1 Al 1.793805 2 Al 1.741154 3 Cl -0.703103 4 Cl -0.584165 5 Cl -0.581386 6 Br -0.587885 7 Br -0.490371 8 Cl -0.588048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.793805 2 Al 1.741154 3 Cl -0.703103 4 Cl -0.584165 5 Cl -0.581386 6 Br -0.587885 7 Br -0.490371 8 Cl -0.588048 Electronic spatial extent (au): = 4293.0378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5625 Y= -0.3179 Z= 0.8148 Tot= 1.0399 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.0551 YY= -119.9636 ZZ= -107.2727 XY= -1.9764 XZ= -0.7428 YZ= 0.8341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9580 YY= -3.8664 ZZ= 8.8244 XY= -1.9764 XZ= -0.7428 YZ= 0.8341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 80.8200 YYY= -29.1900 ZZZ= 41.4728 XYY= 26.0203 XXY= -13.7697 XXZ= 16.9772 XZZ= 18.6405 YZZ= -7.2167 YYZ= 14.9589 XYZ= 0.2921 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3102.3330 YYYY= -1315.9706 ZZZZ= -656.4516 XXXY= -104.6540 XXXZ= -33.6806 YYYX= -115.6856 YYYZ= 13.2465 ZZZX= -25.5508 ZZZY= 15.2727 XXYY= -743.5845 XXZZ= -601.3604 YYZZ= -334.4741 XXYZ= 7.2016 YYXZ= -8.1142 ZZXY= -25.0008 N-N= 1.736620454019D+03 E-N=-2.126842114887D+04 KE= 7.430171606733D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.982151 583.729382 2 O -482.928587 583.719548 3 O -101.603405 136.906420 4 O -101.550598 136.906805 5 O -101.550358 136.906805 6 O -101.550133 136.906804 7 O -61.944174 119.421955 8 O -61.891041 119.439780 9 O -56.460519 117.120953 10 O -56.460146 117.129552 11 O -56.458731 117.140180 12 O -56.407956 117.127281 13 O -56.406148 117.138419 14 O -56.406088 117.143220 15 O -56.169668 79.150495 16 O -56.167972 79.150125 17 O -9.523777 21.541924 18 O -9.469179 21.543988 19 O -9.468947 21.543998 20 O -9.468725 21.544008 21 O -8.653071 27.591914 22 O -8.600362 27.595146 23 O -7.282609 20.533811 24 O -7.281669 20.541451 25 O -7.278277 20.547911 26 O -7.229559 20.537831 27 O -7.229323 20.537718 28 O -7.229103 20.537834 29 O -7.224937 20.549506 30 O -7.224727 20.547427 31 O -7.224714 20.549200 32 O -7.224493 20.547448 33 O -7.224490 20.549712 34 O -7.224266 20.547696 35 O -6.599507 26.129833 36 O -6.599142 26.133604 37 O -6.593911 26.144744 38 O -6.549374 26.129782 39 O -6.542764 26.145268 40 O -6.542506 26.143308 41 O -4.247015 10.773315 42 O -4.245607 10.772507 43 O -2.801579 9.815754 44 O -2.800722 9.808313 45 O -2.800242 9.815654 46 O -2.799280 9.807713 47 O -2.798903 9.807333 48 O -2.797499 9.806642 49 O -2.717713 21.383833 50 O -2.717556 21.392336 51 O -2.713342 21.398383 52 O -2.713063 21.397992 53 O -2.711820 21.396509 54 O -2.665839 21.384480 55 O -2.663902 21.394587 56 O -2.663689 21.394218 57 O -2.658408 21.402984 58 O -2.658404 21.403030 59 O -0.893763 2.991952 60 O -0.840813 3.392914 61 O -0.833598 3.110239 62 O -0.827427 3.351703 63 O -0.825286 3.139467 64 O -0.782441 3.764704 65 O -0.499742 2.041898 66 O -0.494761 2.194005 67 O -0.442937 2.119902 68 O -0.426680 2.212477 69 O -0.422004 2.114439 70 O -0.401277 2.333415 71 O -0.394559 2.432512 72 O -0.393204 2.425297 73 O -0.383127 2.333618 74 O -0.365197 2.426266 75 O -0.353459 2.176309 76 O -0.351795 2.215180 77 O -0.345556 2.279151 78 O -0.343718 2.304320 79 O -0.339157 2.361163 80 O -0.333659 2.384924 81 O -0.321603 2.418780 82 O -0.318028 2.452801 83 V -0.054580 2.424329 84 V -0.046357 2.562250 85 V -0.026642 1.546183 86 V 0.016231 1.489278 87 V 0.022149 1.468012 88 V 0.031093 1.480794 89 V 0.036142 1.737641 90 V 0.048388 1.281352 91 V 0.080166 1.154614 92 V 0.108501 1.046280 93 V 0.133354 1.426699 94 V 0.145196 1.255916 95 V 0.150753 1.406604 96 V 0.161836 1.431708 97 V 0.182051 1.534490 98 V 0.199451 1.218632 99 V 0.235637 1.572068 100 V 0.273188 1.702790 101 V 0.302052 1.849546 102 V 0.313425 1.865617 103 V 0.314773 1.956710 104 V 0.331520 1.780776 105 V 0.337663 1.679039 106 V 0.353169 1.956808 107 V 0.361162 1.730744 108 V 0.374774 1.741027 109 V 0.391725 1.993445 110 V 0.400876 2.645773 111 V 0.408131 2.400493 112 V 0.431908 2.171403 113 V 0.435516 2.181128 114 V 0.442099 2.196203 115 V 0.444127 2.275780 116 V 0.465116 2.403171 117 V 0.480795 2.506729 118 V 0.487235 2.383539 119 V 0.499735 2.508655 120 V 0.511694 2.440843 121 V 0.516509 2.077550 122 V 0.527686 2.531625 123 V 0.539038 2.822028 124 V 0.549364 2.638845 125 V 0.558367 2.563540 126 V 0.563147 2.686221 127 V 0.576743 3.151641 128 V 0.598992 2.822607 129 V 0.602580 2.789400 130 V 0.622283 3.103620 131 V 0.632109 3.027917 132 V 0.643608 3.252565 133 V 0.646046 2.836660 134 V 0.655159 2.905066 135 V 0.674847 2.817410 136 V 0.678457 2.674255 137 V 0.693180 2.693722 138 V 0.706206 2.969319 139 V 0.745569 2.731244 140 V 0.819382 2.649165 141 V 0.828765 2.765049 142 V 0.852922 2.651119 143 V 0.855906 2.678266 144 V 0.856350 2.630414 145 V 0.858063 2.654016 146 V 0.860082 2.657306 147 V 0.864360 2.645814 148 V 0.886383 2.764811 149 V 0.929368 2.994643 150 V 0.934777 2.739976 151 V 0.945742 2.867186 152 V 0.950765 2.796340 153 V 0.959600 2.710353 154 V 0.981117 2.674995 155 V 0.989299 2.895666 156 V 1.014198 2.860518 157 V 1.040016 2.947076 158 V 1.082155 3.035245 159 V 1.118704 3.035111 160 V 1.237810 3.130479 161 V 1.257630 3.172931 162 V 1.282315 3.204190 163 V 1.652737 6.582247 164 V 1.701115 6.608090 165 V 2.035376 6.185570 166 V 2.060461 6.130614 167 V 4.223706 14.842518 168 V 4.256304 14.851595 169 V 4.275800 14.848167 170 V 4.281952 14.799311 171 V 8.717393 33.818804 172 V 8.769465 33.874056 173 V 75.908378 348.224349 174 V 76.871233 352.064209 Total kinetic energy from orbitals= 7.430171606733D+03 Exact polarizability: 127.020 -0.819 116.366 0.616 -1.139 90.742 Approx polarizability: 169.149 -5.544 176.647 0.634 -1.661 141.511 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 91788 in NPA, 121720 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.45056 2 Al 1 S Cor( 2S) 1.99950 -4.92763 3 Al 1 S Val( 3S) 0.60424 -0.21490 4 Al 1 S Ryd( 4S) 0.00099 0.17327 5 Al 1 S Ryd( 5S) 0.00002 1.98539 6 Al 1 px Cor( 2p) 1.99993 -2.79620 7 Al 1 px Val( 3p) 0.31459 -0.04275 8 Al 1 px Ryd( 4p) 0.00453 0.17305 9 Al 1 py Cor( 2p) 1.99996 -2.79359 10 Al 1 py Val( 3p) 0.33018 -0.02023 11 Al 1 py Ryd( 4p) 0.00676 0.17971 12 Al 1 pz Cor( 2p) 1.99992 -2.79824 13 Al 1 pz Val( 3p) 0.30556 -0.05919 14 Al 1 pz Ryd( 4p) 0.00387 0.14276 15 Al 1 dxy Ryd( 3d) 0.01419 0.52906 16 Al 1 dxz Ryd( 3d) 0.01121 0.49873 17 Al 1 dyz Ryd( 3d) 0.00910 0.42570 18 Al 1 dx2y2 Ryd( 3d) 0.01498 0.49458 19 Al 1 dz2 Ryd( 3d) 0.00517 0.47922 20 Al 2 S Cor( 1S) 2.00000 -55.47080 21 Al 2 S Cor( 2S) 1.99955 -4.91141 22 Al 2 S Val( 3S) 0.64112 -0.23116 23 Al 2 S Ryd( 4S) 0.00135 0.15515 24 Al 2 S Ryd( 5S) 0.00001 1.98733 25 Al 2 px Cor( 2p) 1.99993 -2.79788 26 Al 2 px Val( 3p) 0.33401 -0.06157 27 Al 2 px Ryd( 4p) 0.00609 0.16877 28 Al 2 py Cor( 2p) 1.99996 -2.79513 29 Al 2 py Val( 3p) 0.34728 -0.03750 30 Al 2 py Ryd( 4p) 0.00893 0.17529 31 Al 2 pz Cor( 2p) 1.99992 -2.79966 32 Al 2 pz Val( 3p) 0.31666 -0.06835 33 Al 2 pz Ryd( 4p) 0.00458 0.14493 34 Al 2 dxy Ryd( 3d) 0.01379 0.50342 35 Al 2 dxz Ryd( 3d) 0.01115 0.49367 36 Al 2 dyz Ryd( 3d) 0.00930 0.42215 37 Al 2 dx2y2 Ryd( 3d) 0.01507 0.49128 38 Al 2 dz2 Ryd( 3d) 0.00487 0.47120 39 Cl 3 S Cor( 1S) 2.00000 -100.50900 40 Cl 3 S Cor( 2S) 1.99979 -10.28215 41 Cl 3 S Val( 3S) 1.86693 -1.12244 42 Cl 3 S Ryd( 4S) 0.00060 0.77568 43 Cl 3 S Ryd( 5S) 0.00001 4.20468 44 Cl 3 px Cor( 2p) 1.99994 -7.27741 45 Cl 3 px Val( 3p) 1.77388 -0.40778 46 Cl 3 px Ryd( 4p) 0.00014 0.65306 47 Cl 3 py Cor( 2p) 1.99998 -7.27388 48 Cl 3 py Val( 3p) 1.94340 -0.39122 49 Cl 3 py Ryd( 4p) 0.00012 0.52942 50 Cl 3 pz Cor( 2p) 1.99997 -7.27687 51 Cl 3 pz Val( 3p) 1.84369 -0.41582 52 Cl 3 pz Ryd( 4p) 0.00019 0.57706 53 Cl 3 dxy Ryd( 3d) 0.00032 0.83156 54 Cl 3 dxz Ryd( 3d) 0.00324 0.97488 55 Cl 3 dyz Ryd( 3d) 0.00126 0.82669 56 Cl 3 dx2y2 Ryd( 3d) 0.00046 0.86723 57 Cl 3 dz2 Ryd( 3d) 0.00183 0.84522 58 Cl 4 S Cor( 1S) 2.00000 -100.48046 59 Cl 4 S Cor( 2S) 1.99978 -10.19458 60 Cl 4 S Val( 3S) 1.88888 -1.08526 61 Cl 4 S Ryd( 4S) 0.00015 0.71070 62 Cl 4 S Ryd( 5S) 0.00001 4.25095 63 Cl 4 px Cor( 2p) 1.99996 -7.22236 64 Cl 4 px Val( 3p) 1.84204 -0.35176 65 Cl 4 px Ryd( 4p) 0.00063 0.55244 66 Cl 4 py Cor( 2p) 1.99996 -7.22259 67 Cl 4 py Val( 3p) 1.83316 -0.35459 68 Cl 4 py Ryd( 4p) 0.00088 0.51763 69 Cl 4 pz Cor( 2p) 1.99999 -7.22057 70 Cl 4 pz Val( 3p) 1.92399 -0.33822 71 Cl 4 pz Ryd( 4p) 0.00032 0.52238 72 Cl 4 dxy Ryd( 3d) 0.00243 1.02945 73 Cl 4 dxz Ryd( 3d) 0.00063 0.87543 74 Cl 4 dyz Ryd( 3d) 0.00069 0.87977 75 Cl 4 dx2y2 Ryd( 3d) 0.00131 0.89853 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91444 77 Cl 5 S Cor( 1S) 2.00000 -100.48090 78 Cl 5 S Cor( 2S) 1.99978 -10.19467 79 Cl 5 S Val( 3S) 1.88893 -1.08544 80 Cl 5 S Ryd( 4S) 0.00015 0.70967 81 Cl 5 S Ryd( 5S) 0.00001 4.25226 82 Cl 5 px Cor( 2p) 1.99998 -7.22092 83 Cl 5 px Val( 3p) 1.91476 -0.33959 84 Cl 5 px Ryd( 4p) 0.00033 0.57232 85 Cl 5 py Cor( 2p) 1.99994 -7.22450 86 Cl 5 py Val( 3p) 1.75915 -0.36751 87 Cl 5 py Ryd( 4p) 0.00119 0.49669 88 Cl 5 pz Cor( 2p) 1.99999 -7.22076 89 Cl 5 pz Val( 3p) 1.92586 -0.33825 90 Cl 5 pz Ryd( 4p) 0.00031 0.52285 91 Cl 5 dxy Ryd( 3d) 0.00166 0.93823 92 Cl 5 dxz Ryd( 3d) 0.00013 0.86055 93 Cl 5 dyz Ryd( 3d) 0.00114 0.89003 94 Cl 5 dx2y2 Ryd( 3d) 0.00210 0.99146 95 Cl 5 dz2 Ryd( 3d) 0.00080 0.91607 96 Br 6 S Cor( 1S) 2.00000 -476.60123 97 Br 6 S Cor( 2S) 1.99992 -68.15055 98 Br 6 S Cor( 3S) 1.99980 -8.38051 99 Br 6 S Val( 4S) 1.86660 -1.17464 100 Br 6 S Ryd( 5S) 0.00065 2.40041 101 Br 6 S Ryd( 6S) 0.00010 17.92401 102 Br 6 S Ryd( 8S) 0.00000 44.28551 103 Br 6 S Ryd( 7S) 0.00000 22.41048 104 Br 6 px Cor( 2p) 1.99999 -54.62210 105 Br 6 px Cor( 3p) 1.99991 -8.43029 106 Br 6 px Val( 4p) 1.73266 -0.37417 107 Br 6 px Ryd( 5p) 0.00014 0.70463 108 Br 6 py Cor( 2p) 2.00000 -54.62016 109 Br 6 py Cor( 3p) 1.99998 -8.42623 110 Br 6 py Val( 4p) 1.93087 -0.36279 111 Br 6 py Ryd( 5p) 0.00008 0.56912 112 Br 6 pz Cor( 2p) 1.99999 -54.62169 113 Br 6 pz Cor( 3p) 1.99995 -8.43041 114 Br 6 pz Val( 4p) 1.79189 -0.38660 115 Br 6 pz Ryd( 5p) 0.00019 0.83570 116 Br 6 dxy Cor( 3d) 1.99999 -2.71334 117 Br 6 dxy Ryd( 4d) 0.00048 0.48090 118 Br 6 dxz Cor( 3d) 1.99994 -2.71736 119 Br 6 dxz Ryd( 4d) 0.00432 0.72179 120 Br 6 dyz Cor( 3d) 1.99999 -2.71328 121 Br 6 dyz Ryd( 4d) 0.00286 0.47822 122 Br 6 dx2y2 Cor( 3d) 1.99998 -2.71336 123 Br 6 dx2y2 Ryd( 4d) 0.00060 0.51787 124 Br 6 dz2 Cor( 3d) 1.99998 -2.71595 125 Br 6 dz2 Ryd( 4d) 0.00367 0.54054 126 Br 7 S Cor( 1S) 2.00000 -476.57452 127 Br 7 S Cor( 2S) 1.99992 -68.01733 128 Br 7 S Cor( 3S) 1.99980 -8.35992 129 Br 7 S Val( 4S) 1.88363 -1.15331 130 Br 7 S Ryd( 6S) 0.00021 19.18038 131 Br 7 S Ryd( 5S) 0.00018 0.71352 132 Br 7 S Ryd( 8S) 0.00000 43.79542 133 Br 7 S Ryd( 7S) 0.00000 23.03438 134 Br 7 px Cor( 2p) 1.99999 -55.09099 135 Br 7 px Cor( 3p) 1.99994 -7.85527 136 Br 7 px Val( 4p) 1.81002 -0.32762 137 Br 7 px Ryd( 5p) 0.00040 0.80536 138 Br 7 py Cor( 2p) 1.99999 -55.09111 139 Br 7 py Cor( 3p) 1.99993 -7.85571 140 Br 7 py Val( 4p) 1.79155 -0.33041 141 Br 7 py Ryd( 5p) 0.00055 0.71687 142 Br 7 pz Cor( 2p) 2.00000 -55.09012 143 Br 7 pz Cor( 3p) 1.99998 -7.85291 144 Br 7 pz Val( 4p) 1.91159 -0.31601 145 Br 7 pz Ryd( 5p) 0.00020 0.56317 146 Br 7 dxy Cor( 3d) 1.99996 -2.66381 147 Br 7 dxy Ryd( 4d) 0.00242 0.72652 148 Br 7 dxz Cor( 3d) 1.99999 -2.66093 149 Br 7 dxz Ryd( 4d) 0.00115 0.49405 150 Br 7 dyz Cor( 3d) 1.99999 -2.66136 151 Br 7 dyz Ryd( 4d) 0.00136 0.50384 152 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66366 153 Br 7 dx2y2 Ryd( 4d) 0.00240 0.55356 154 Br 7 dz2 Cor( 3d) 1.99999 -2.66034 155 Br 7 dz2 Ryd( 4d) 0.00077 0.54813 156 Cl 8 S Cor( 1S) 2.00000 -100.48370 157 Cl 8 S Cor( 2S) 1.99978 -10.18321 158 Cl 8 S Val( 3S) 1.88552 -1.09212 159 Cl 8 S Ryd( 4S) 0.00019 0.70067 160 Cl 8 S Ryd( 5S) 0.00001 4.25494 161 Cl 8 px Cor( 2p) 1.99998 -7.22115 162 Cl 8 px Val( 3p) 1.91737 -0.33912 163 Cl 8 px Ryd( 4p) 0.00030 0.60108 164 Cl 8 py Cor( 2p) 1.99994 -7.22489 165 Cl 8 py Val( 3p) 1.75979 -0.36921 166 Cl 8 py Ryd( 4p) 0.00118 0.50719 167 Cl 8 pz Cor( 2p) 1.99999 -7.22108 168 Cl 8 pz Val( 3p) 1.92350 -0.33841 169 Cl 8 pz Ryd( 4p) 0.00036 0.51968 170 Cl 8 dxy Ryd( 3d) 0.00160 0.93186 171 Cl 8 dxz Ryd( 3d) 0.00012 0.86038 172 Cl 8 dyz Ryd( 3d) 0.00117 0.89227 173 Cl 8 dx2y2 Ryd( 3d) 0.00215 0.99832 174 Cl 8 dz2 Ryd( 3d) 0.00080 0.91454 WARNING: Population inversion found on atom Br 6 Population inversion found on atom Br 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.37532 9.99930 1.55457 0.07080 11.62468 Al 2 1.28643 9.99936 1.63908 0.07514 11.71357 Cl 3 -0.43577 9.99969 7.42791 0.00817 17.43577 Cl 4 -0.49560 9.99970 7.48807 0.00784 17.49560 Cl 5 -0.49623 9.99970 7.48870 0.00783 17.49623 Br 6 -0.33451 27.99939 7.32202 0.01310 35.33451 Br 7 -0.40589 27.99946 7.39679 0.00964 35.40589 Cl 8 -0.49375 9.99970 7.48617 0.00788 17.49375 ======================================================================= * Total * 0.00000 115.99629 47.80332 0.20039 164.00000 Natural Population -------------------------------------------------------- Core 115.99629 ( 99.9968% of 116) Valence 47.80332 ( 99.5902% of 48) Natural Minimal Basis 163.79961 ( 99.8778% of 164) Natural Rydberg Basis 0.20039 ( 0.1222% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.60)3p( 0.95)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.64)3p( 1.00)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 6 [core]4S( 1.87)4p( 5.46)4d( 0.01) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.60)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.97301 1.02699 58 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 115.99627 ( 99.997% of 116) Valence Lewis 46.97674 ( 97.868% of 48) ================== ============================ Total Lewis 162.97301 ( 99.374% of 164) ----------------------------------------------------- Valence non-Lewis 0.84242 ( 0.514% of 164) Rydberg non-Lewis 0.18457 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.02699 ( 0.626% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96928) BD ( 1)Al 1 -Cl 3 ( 12.01%) 0.3466*Al 1 s( 20.38%)p 3.75( 76.47%)d 0.15( 3.15%) 0.0000 0.0009 -0.4513 -0.0106 0.0015 0.0002 -0.5660 -0.0154 0.0001 -0.0913 -0.0010 0.0002 0.6587 0.0433 -0.0335 0.1441 0.0238 -0.0886 -0.0356 ( 87.99%) 0.9380*Cl 3 s( 22.34%)p 3.47( 77.53%)d 0.01( 0.13%) 0.0000 0.0002 -0.4725 -0.0072 0.0008 0.0000 0.7051 0.0002 0.0000 0.1312 0.0003 0.0000 -0.5108 0.0046 -0.0031 0.0307 0.0048 -0.0105 -0.0160 2. (1.97691) BD ( 1)Al 1 -Cl 4 ( 17.22%) 0.4150*Al 1 s( 29.60%)p 2.29( 67.75%)d 0.09( 2.65%) 0.0000 -0.0001 0.5439 -0.0131 -0.0010 0.0000 -0.5802 -0.0329 0.0000 0.5784 0.0349 0.0000 -0.0633 -0.0035 -0.1442 0.0147 -0.0159 -0.0238 -0.0684 ( 82.78%) 0.9098*Cl 4 s( 28.47%)p 2.51( 71.35%)d 0.01( 0.18%) 0.0000 0.0000 0.5336 -0.0006 -0.0024 0.0000 0.5781 -0.0145 0.0000 -0.6104 0.0201 0.0000 0.0779 -0.0019 -0.0366 0.0044 -0.0047 -0.0020 -0.0204 3. (1.97690) BD ( 1)Al 1 -Cl 5 ( 17.20%) 0.4148*Al 1 s( 29.57%)p 2.29( 67.78%)d 0.09( 2.65%) 0.0000 -0.0001 0.5436 -0.0130 -0.0010 0.0000 -0.2711 -0.0144 0.0000 -0.7757 -0.0459 0.0000 0.0143 0.0011 0.0712 -0.0016 -0.0046 -0.1286 -0.0699 ( 82.80%) 0.9099*Cl 5 s( 28.48%)p 2.50( 71.34%)d 0.01( 0.18%) 0.0000 0.0000 0.5337 -0.0005 -0.0024 0.0000 0.2554 -0.0043 0.0000 0.8047 -0.0245 0.0000 -0.0030 0.0006 0.0213 -0.0002 -0.0005 -0.0301 -0.0209 4. (1.96232) BD ( 1)Al 1 -Br 6 ( 14.17%) 0.3764*Al 1 s( 20.43%)p 3.75( 76.68%)d 0.14( 2.89%) 0.0000 0.0010 -0.4511 -0.0279 -0.0030 0.0003 -0.4749 -0.0135 0.0000 -0.1495 -0.0056 -0.0003 -0.7189 -0.0433 -0.0400 -0.1340 -0.0406 -0.0652 -0.0587 ( 85.83%) 0.9265*Br 6 s( 18.66%)p 4.35( 81.13%)d 0.01( 0.21%) 0.0000 0.0001 -0.0002 -0.4318 -0.0088 0.0024 0.0003 0.0000 0.0000 0.0000 0.6759 -0.0011 0.0000 0.0000 0.1865 0.0001 0.0000 0.0001 0.5653 0.0048 0.0000 -0.0060 0.0000 -0.0333 0.0000 -0.0110 0.0000 -0.0079 0.0001 -0.0279 5. (1.96932) BD ( 1)Al 2 -Cl 3 ( 11.97%) 0.3460*Al 2 s( 20.09%)p 3.83( 76.85%)d 0.15( 3.06%) 0.0000 -0.0008 0.4481 0.0108 -0.0006 0.0002 -0.5333 -0.0167 0.0000 -0.1639 -0.0062 -0.0002 -0.6744 -0.0464 0.0450 0.1386 0.0423 0.0772 0.0401 ( 88.03%) 0.9382*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 -0.0002 0.4846 0.0076 -0.0007 0.0000 0.6727 0.0008 0.0000 0.1812 -0.0002 0.0000 0.5276 -0.0042 0.0057 0.0288 0.0088 0.0082 0.0174 6. (1.96224) BD ( 1)Al 2 -Br 6 ( 14.10%) 0.3755*Al 2 s( 19.99%)p 3.86( 77.23%)d 0.14( 2.78%) 0.0000 -0.0009 0.4463 0.0270 0.0020 0.0002 -0.5156 -0.0196 0.0001 -0.0805 -0.0015 0.0002 0.7053 0.0463 0.0263 -0.1363 -0.0234 0.0747 0.0491 ( 85.90%) 0.9268*Br 6 s( 19.57%)p 4.10( 80.22%)d 0.01( 0.21%) 0.0000 -0.0001 0.0002 0.4423 0.0092 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7012 -0.0013 0.0000 0.0000 0.1261 -0.0004 0.0000 -0.0001 -0.5427 -0.0043 0.0000 0.0027 0.0000 -0.0354 0.0000 -0.0046 0.0000 0.0106 -0.0001 0.0264 7. (1.97080) BD ( 1)Al 2 -Br 7 ( 20.21%) 0.4496*Al 2 s( 30.25%)p 2.23( 67.56%)d 0.07( 2.19%) 0.0000 0.0000 0.5500 -0.0067 0.0007 0.0000 0.5846 0.0418 0.0000 -0.5738 -0.0458 0.0000 0.0273 0.0022 -0.1328 0.0048 -0.0062 -0.0220 -0.0613 ( 79.79%) 0.8933*Br 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4968 0.0098 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.5871 -0.0117 0.0000 0.0000 0.6370 0.0164 0.0000 0.0000 -0.0165 -0.0008 0.0000 -0.0380 0.0000 0.0011 0.0000 -0.0011 0.0000 -0.0020 0.0000 -0.0209 8. (1.97634) BD ( 1)Al 2 -Cl 8 ( 17.16%) 0.4143*Al 2 s( 29.63%)p 2.29( 67.77%)d 0.09( 2.61%) 0.0000 0.0000 -0.5441 0.0161 0.0023 0.0000 -0.2589 -0.0157 0.0000 -0.7779 -0.0529 0.0000 0.0502 0.0033 -0.0634 0.0057 0.0169 0.1298 0.0699 ( 82.84%) 0.9102*Cl 8 s( 29.36%)p 2.40( 70.47%)d 0.01( 0.18%) 0.0000 0.0000 -0.5418 0.0002 0.0024 0.0000 0.2259 -0.0037 0.0000 0.8055 -0.0243 0.0000 -0.0648 0.0016 -0.0193 0.0015 0.0051 0.0311 0.0205 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99949) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99996) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99992) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99954) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0008 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99996) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99992) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99978) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99996) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99996) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99978) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Br 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99992) CR ( 2)Br 6 s(100.00%) 0.0000 1.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99980) CR ( 3)Br 6 s(100.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99991) CR ( 5)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (2.00000) CR ( 6)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (1.99998) CR ( 7)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99999) CR ( 8)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99995) CR ( 9)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99999) CR (10)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99994) CR (11)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99999) CR (12)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99998) CR (13)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 47. (1.99998) CR (14)Br 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 48. (2.00000) CR ( 1)Br 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 49. (1.99992) CR ( 2)Br 7 s(100.00%) 0.0000 1.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 50. (1.99980) CR ( 3)Br 7 s(100.00%)p 0.00( 0.00%) 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 51. (1.99999) CR ( 4)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99994) CR ( 5)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 53. (1.99999) CR ( 6)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99993) CR ( 7)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (2.00000) CR ( 8)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 56. (1.99998) CR ( 9)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (1.99996) CR (10)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (1.99999) CR (11)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 59. (1.99999) CR (12)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 60. (1.99998) CR (13)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 61. (1.99999) CR (14)Br 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 62. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 63. (1.99978) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 65. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 66. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 67. (1.98222) LP ( 1)Cl 3 s( 54.18%)p 0.85( 45.79%)d 0.00( 0.03%) 0.0000 -0.0002 0.7360 -0.0084 0.0007 0.0000 0.0103 -0.0002 0.0000 -0.0375 0.0002 -0.0001 -0.6756 0.0035 0.0002 0.0005 -0.0015 0.0004 -0.0166 68. (1.95388) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0018 -0.0001 0.0000 0.0000 -0.2201 -0.0012 -0.0001 0.9736 0.0053 0.0000 -0.0554 -0.0003 -0.0009 -0.0049 0.0218 -0.0008 -0.0021 69. (1.98461) LP ( 1)Cl 4 s( 71.45%)p 0.40( 28.53%)d 0.00( 0.02%) 0.0000 -0.0004 0.8453 0.0005 0.0012 -0.0001 -0.3473 0.0053 0.0001 0.4040 -0.0064 0.0000 -0.0373 0.0008 0.0107 -0.0011 0.0012 0.0011 0.0063 70. (1.93394) LP ( 2)Cl 4 s( 0.05%)p99.99( 99.89%)d 1.25( 0.06%) 0.0000 0.0000 0.0219 -0.0004 0.0003 0.0000 -0.7337 -0.0080 0.0000 -0.6783 -0.0071 0.0000 -0.0203 -0.0003 0.0010 -0.0019 -0.0012 -0.0244 0.0003 71. (1.92703) LP ( 3)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0097 0.0001 0.0000 0.0000 0.0733 0.0008 0.0000 -0.0492 -0.0004 0.0000 -0.9957 -0.0116 -0.0023 -0.0164 0.0177 0.0004 -0.0038 72. (1.98463) LP ( 1)Cl 5 s( 71.44%)p 0.40( 28.54%)d 0.00( 0.02%) 0.0000 -0.0004 0.8452 0.0005 0.0012 -0.0001 -0.1372 0.0021 -0.0002 -0.5160 0.0081 0.0000 0.0154 0.0000 -0.0058 0.0001 0.0004 0.0091 0.0064 73. (1.93406) LP ( 2)Cl 5 s( 0.05%)p99.99( 99.89%)d 1.22( 0.06%) 0.0000 0.0000 0.0222 -0.0004 0.0003 0.0000 -0.9542 -0.0103 0.0000 0.2879 0.0029 0.0000 -0.0739 -0.0008 -0.0198 -0.0005 -0.0017 -0.0144 0.0004 74. (1.92723) LP ( 3)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0098 0.0001 0.0000 0.0000 0.0678 0.0008 0.0000 -0.0317 -0.0006 0.0000 -0.9968 -0.0115 0.0015 -0.0073 -0.0234 0.0012 0.0003 75. (1.98130) LP ( 1)Br 6 s( 61.78%)p 0.62( 38.18%)d 0.00( 0.04%) 0.0000 -0.0001 0.0002 0.7859 -0.0083 0.0019 0.0002 0.0000 0.0000 0.0000 -0.0226 0.0000 0.0000 0.0000 0.0290 0.0002 0.0000 -0.0001 0.6168 0.0024 0.0000 0.0019 0.0000 0.0013 0.0000 -0.0015 -0.0001 0.0038 0.0000 -0.0207 76. (1.94474) LP ( 2)Br 6 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0021 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2200 0.0010 0.0000 0.0001 0.9732 -0.0042 0.0000 0.0000 -0.0564 0.0002 0.0000 0.0011 0.0000 0.0079 0.0002 -0.0351 0.0000 0.0019 0.0000 0.0036 77. (1.98106) LP ( 1)Br 7 s( 75.27%)p 0.33( 24.72%)d 0.00( 0.01%) 0.0000 -0.0002 0.0003 0.8676 -0.0044 0.0002 0.0000 0.0000 0.0000 -0.0002 0.3269 0.0027 0.0000 0.0002 -0.3740 -0.0034 0.0000 0.0000 0.0217 0.0000 0.0000 0.0074 0.0000 -0.0004 0.0000 0.0005 0.0000 0.0009 0.0000 0.0045 78. (1.92218) LP ( 2)Br 7 s( 0.01%)p99.99( 99.87%)d 8.30( 0.12%) 0.0000 0.0000 0.0000 0.0119 -0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.7392 -0.0055 0.0000 0.0000 0.6711 -0.0052 0.0000 0.0000 -0.0425 0.0004 0.0000 0.0016 0.0000 0.0006 0.0000 -0.0014 0.0003 -0.0341 0.0000 0.0012 79. (1.91416) LP ( 3)Br 7 s( 0.01%)p99.99( 99.87%)d12.15( 0.12%) 0.0000 0.0000 0.0000 0.0101 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0147 0.0001 0.0000 0.0000 -0.0473 0.0006 -0.0001 0.0000 -0.9981 0.0089 0.0000 0.0007 -0.0002 0.0237 0.0002 -0.0259 0.0000 0.0017 0.0000 0.0014 80. (1.98316) LP ( 1)Cl 8 s( 70.61%)p 0.42( 29.38%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0003 0.0013 0.0000 0.1336 -0.0017 0.0002 0.5243 -0.0083 0.0000 -0.0303 0.0007 -0.0056 0.0004 0.0014 0.0096 0.0065 81. (1.93242) LP ( 2)Cl 8 s( 0.01%)p99.99( 99.93%)d 5.19( 0.06%) 0.0000 0.0000 0.0108 -0.0003 0.0004 0.0000 0.9645 0.0103 0.0000 -0.2621 -0.0027 0.0000 0.0148 0.0001 -0.0206 0.0017 -0.0009 -0.0132 0.0004 82. (1.92602) LP ( 3)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0099 0.0001 0.0000 0.0000 -0.0045 -0.0001 0.0000 -0.0722 -0.0006 0.0000 -0.9970 -0.0116 0.0007 0.0065 0.0233 -0.0018 -0.0031 83. (0.02450) RY*( 1)Al 1 s( 0.23%)p69.86( 15.86%)d99.99( 83.91%) 0.0000 0.0000 0.0287 0.0376 -0.0053 0.0000 -0.1957 0.3355 0.0000 -0.0446 0.0755 0.0000 0.0066 -0.0069 0.3704 -0.0686 0.0632 0.7789 0.2942 84. (0.02099) RY*( 2)Al 1 s( 0.02%)p99.99( 18.27%)d99.99( 81.71%) 0.0000 0.0000 0.0025 0.0147 0.0041 0.0000 0.0049 0.0114 0.0000 -0.0112 0.0249 0.0000 -0.2106 0.3707 0.0536 0.8736 0.2071 -0.0020 0.0905 85. (0.01943) RY*( 3)Al 1 s( 0.00%)p 1.00( 27.36%)d 2.66( 72.64%) 0.0000 0.0000 0.0001 0.0006 0.0001 0.0000 -0.0392 0.1105 0.0000 0.1717 -0.4790 0.0000 -0.0102 0.0281 0.7593 -0.0667 0.0859 -0.3715 -0.0089 86. (0.00888) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0021 0.0009 0.0000 -0.0091 -0.0042 0.0000 0.0003 0.0027 -0.1291 -0.2118 0.9640 0.0007 -0.0956 87. (0.00365) RY*( 5)Al 1 s( 0.01%)p99.99( 75.46%)d99.99( 24.53%) 0.0000 0.0000 0.0006 0.0103 0.0003 0.0000 0.0068 0.2103 0.0000 -0.0328 -0.8408 0.0000 0.0016 0.0484 -0.4471 0.0381 -0.0533 0.2008 0.0270 88. (0.00346) RY*( 6)Al 1 s( 4.12%)p 8.01( 32.97%)d15.28( 62.91%) 0.0000 0.0000 0.0210 0.2018 -0.0056 0.0000 -0.0227 0.5519 0.0000 -0.0045 0.1559 0.0000 -0.0064 -0.0128 -0.1920 -0.0715 0.0221 -0.4265 0.6362 89. (0.00210) RY*( 7)Al 1 s( 0.79%)p99.99( 80.11%)d24.09( 19.10%) 0.0000 0.0000 -0.0052 0.0888 0.0048 0.0000 0.0188 0.2441 0.0000 0.0053 0.1051 0.0000 0.0184 0.8542 -0.0228 -0.3102 -0.1020 -0.0058 -0.2895 90. (0.00175) RY*( 8)Al 1 s( 0.79%)p71.15( 56.20%)d54.44( 43.01%) 0.0000 0.0000 -0.0138 0.0877 0.0050 0.0000 0.0508 0.6479 0.0000 0.0112 0.1276 0.0000 -0.0058 -0.3510 -0.0027 0.2024 -0.0167 -0.0290 -0.6229 91. (0.00057) RY*( 9)Al 1 s( 94.09%)p 0.05( 5.06%)d 0.01( 0.85%) 0.0000 0.0000 -0.0071 0.9688 -0.0483 0.0000 -0.0253 -0.2122 0.0000 -0.0063 -0.0479 0.0000 -0.0109 -0.0502 0.0288 0.0121 -0.0001 0.0547 -0.0669 92. (0.00001) RY*(10)Al 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.01%) 93. (0.02697) RY*( 1)Al 2 s( 0.21%)p99.99( 21.41%)d99.99( 78.38%) 0.0000 0.0000 0.0293 0.0347 0.0009 0.0000 0.1757 -0.3629 0.0000 0.0902 -0.2078 0.0000 0.0091 -0.0092 0.1973 0.0487 0.0955 0.8105 0.2767 94. (0.02280) RY*( 2)Al 2 s( 0.01%)p99.99( 22.15%)d99.99( 77.84%) 0.0000 0.0000 0.0023 0.0100 0.0018 0.0000 0.0001 -0.0220 0.0000 -0.0002 -0.0204 0.0000 -0.2082 0.4210 -0.0769 -0.8662 -0.1294 0.0660 0.0335 95. (0.02050) RY*( 3)Al 2 s( 0.05%)p99.99( 35.96%)d99.99( 63.98%) 0.0000 0.0000 0.0081 0.0211 -0.0055 0.0000 0.0793 -0.2217 0.0000 -0.1499 0.5307 0.0000 -0.0029 -0.0070 0.7738 -0.0780 -0.0662 -0.1626 0.0638 96. (0.00921) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 -0.0001 0.0004 0.0002 0.0000 -0.0028 -0.0044 0.0000 0.0072 -0.0063 0.0000 -0.0168 -0.0500 -0.0562 0.1412 -0.9784 0.0821 0.1000 97. (0.00465) RY*( 5)Al 2 s( 1.21%)p53.54( 64.77%)d28.12( 34.02%) 0.0000 0.0000 0.0063 0.1097 -0.0040 0.0000 -0.0076 -0.4321 0.0000 0.0305 0.6776 0.0000 -0.0030 -0.0295 -0.5687 0.0344 0.0521 0.0742 0.0858 98. (0.00334) RY*( 6)Al 2 s( 10.74%)p 3.35( 36.00%)d 4.96( 53.26%) 0.0000 0.0000 0.0152 0.3272 0.0100 0.0000 0.0164 -0.4609 0.0000 -0.0072 -0.3836 0.0000 -0.0054 0.0049 -0.0271 0.0102 0.0197 -0.4996 0.5308 99. (0.00214) RY*( 7)Al 2 s( 0.49%)p99.99( 72.02%)d56.32( 27.49%) 0.0000 0.0000 -0.0079 0.0694 -0.0028 0.0000 -0.0238 -0.2577 0.0000 -0.0084 -0.0734 0.0000 0.0227 0.8045 0.0421 0.3788 -0.0266 -0.0296 -0.3579 100. (0.00183) RY*( 8)Al 2 s( 0.42%)p99.99( 49.04%)d99.99( 50.54%) 0.0000 0.0000 -0.0151 0.0624 -0.0085 0.0000 -0.0497 -0.5179 0.0000 -0.0204 -0.2298 0.0000 -0.0099 -0.4079 0.0263 -0.1966 -0.0775 -0.0387 -0.6772 101. (0.00076) RY*( 9)Al 2 s( 86.97%)p 0.10( 8.93%)d 0.05( 4.10%) 0.0000 0.0000 -0.0105 0.9318 -0.0358 0.0000 0.0217 0.2865 0.0000 0.0145 0.0721 0.0000 -0.0100 -0.0355 0.0463 -0.0112 -0.0062 0.1385 -0.1396 102. (0.00001) RY*(10)Al 2 s( 99.95%)p 0.00( 0.02%)d 0.00( 0.04%) 103. (0.00040) RY*( 1)Cl 3 s( 0.02%)p80.57( 1.99%)d99.99( 97.99%) 0.0000 0.0000 -0.0012 0.0112 0.0110 0.0000 -0.0021 -0.0099 0.0000 0.0013 -0.0407 0.0000 0.0208 0.1329 0.1161 0.0815 -0.0582 0.4610 -0.8625 104. (0.00031) RY*( 2)Cl 3 s( 68.21%)p 0.19( 12.67%)d 0.28( 19.12%) 0.0000 0.0000 0.0005 0.8195 0.1029 0.0000 0.0021 0.0332 0.0000 -0.0012 0.1041 0.0000 -0.0073 0.3387 0.3609 -0.0793 0.0270 -0.2308 -0.0255 105. (0.00028) RY*( 3)Cl 3 s( 15.76%)p 0.19( 3.06%)d 5.15( 81.18%) 0.0000 0.0000 0.0002 0.3938 0.0506 0.0000 -0.0056 0.0399 0.0000 -0.0007 -0.0124 0.0000 -0.0064 0.1695 -0.8157 0.1763 -0.0031 0.3212 0.1105 106. (0.00024) RY*( 4)Cl 3 s( 0.06%)p99.99( 19.97%)d99.99( 79.96%) 0.0000 0.0000 0.0003 0.0242 0.0068 0.0000 0.0376 -0.4386 0.0000 0.0085 -0.0671 0.0000 0.0011 0.0372 -0.1604 -0.8525 -0.2016 0.0728 -0.0354 107. (0.00017) RY*( 5)Cl 3 s( 0.00%)p 1.00( 6.55%)d14.27( 93.45%) 0.0000 0.0000 0.0002 0.0005 0.0045 0.0000 -0.0060 -0.1120 0.0000 0.0196 0.2288 0.0000 -0.0008 0.0123 0.0676 0.2440 -0.9282 0.0115 0.0934 108. (0.00013) RY*( 6)Cl 3 s( 10.96%)p 3.79( 41.60%)d 4.33( 47.43%) 0.0000 0.0000 -0.0088 0.3254 -0.0607 0.0000 0.0020 0.0099 0.0000 0.0000 -0.0600 0.0000 -0.0228 -0.6417 0.2752 -0.0364 0.0180 0.5789 0.2486 109. (0.00012) RY*( 7)Cl 3 s( 0.30%)p99.99( 80.39%)d65.17( 19.31%) 0.0000 0.0000 0.0000 0.0532 0.0117 0.0000 -0.0176 -0.8373 0.0000 -0.0043 -0.3189 0.0000 -0.0015 0.0276 0.0706 0.4060 0.1385 -0.0474 0.0430 110. (0.00005) RY*( 8)Cl 3 s( 0.05%)p99.99( 92.16%)d99.99( 7.78%) 111. (0.00002) RY*( 9)Cl 3 s( 8.45%)p 4.57( 38.57%)d 6.27( 52.99%) 112. (0.00000) RY*(10)Cl 3 s( 96.17%)p 0.04( 3.38%)d 0.00( 0.44%) 113. (0.00023) RY*( 1)Cl 4 s( 59.88%)p 0.30( 17.92%)d 0.37( 22.19%) 0.0000 0.0000 0.0007 0.7735 -0.0241 0.0000 -0.0073 0.4216 0.0000 -0.0134 -0.0326 0.0000 0.0010 -0.0128 -0.1399 0.0186 0.0227 0.4424 0.0761 114. (0.00014) RY*( 2)Cl 4 s( 5.17%)p 3.82( 19.78%)d14.52( 75.05%) 0.0000 0.0000 -0.0036 0.2264 -0.0213 0.0000 0.0029 0.4047 0.0000 0.0188 0.1662 0.0000 0.0026 -0.0772 -0.2272 -0.0986 -0.0267 -0.8015 -0.2148 115. (0.00010) RY*( 3)Cl 4 s( 0.20%)p25.01( 5.04%)d99.99( 94.76%) 0.0000 0.0000 0.0020 0.0447 0.0035 0.0000 0.0044 -0.0750 0.0000 -0.0032 -0.0869 0.0000 0.0218 0.1916 0.0401 -0.7466 0.6191 0.0171 -0.0710 116. (0.00011) RY*( 4)Cl 4 s( 0.64%)p86.52( 55.23%)d69.15( 44.14%) 0.0000 0.0000 0.0117 0.0010 0.0790 0.0000 0.0361 0.2905 0.0000 -0.0261 -0.6737 0.0000 0.0029 -0.1097 0.5163 -0.0189 -0.0362 -0.2219 0.3519 117. (0.00006) RY*( 5)Cl 4 s( 0.10%)p99.99( 90.67%)d95.33( 9.23%) 118. (0.00003) RY*( 6)Cl 4 s( 9.70%)p 6.46( 62.69%)d 2.85( 27.61%) 119. (0.00001) RY*( 7)Cl 4 s( 16.97%)p 1.75( 29.78%)d 3.14( 53.25%) 120. (0.00001) RY*( 8)Cl 4 s( 0.03%)p99.99( 5.41%)d99.99( 94.55%) 121. (0.00000) RY*( 9)Cl 4 s( 95.65%)p 0.03( 2.75%)d 0.02( 1.60%) 122. (0.00001) RY*(10)Cl 4 s( 11.67%)p 0.94( 11.03%)d 6.62( 77.30%) 123. (0.00023) RY*( 1)Cl 5 s( 61.03%)p 0.27( 16.76%)d 0.36( 22.21%) 0.0000 0.0000 0.0007 0.7809 -0.0209 0.0000 -0.0123 0.3499 0.0000 0.0088 0.2106 0.0000 -0.0003 -0.0254 0.4331 -0.0193 0.0304 0.1659 0.0753 124. (0.00015) RY*( 2)Cl 5 s( 5.41%)p 3.70( 20.01%)d13.78( 74.58%) 0.0000 0.0000 -0.0038 0.2316 -0.0221 0.0000 0.0101 0.4419 0.0000 -0.0161 0.0017 0.0000 0.0044 -0.0664 -0.4787 -0.0521 -0.1390 -0.6717 -0.2085 125. (0.00011) RY*( 3)Cl 5 s( 0.62%)p80.37( 49.48%)d81.05( 49.90%) 0.0000 0.0000 0.0115 0.0253 0.0734 0.0000 0.0208 -0.0632 0.0000 0.0387 0.6904 0.0000 0.0071 -0.1102 -0.4887 -0.1355 -0.2246 0.2767 0.3390 126. (0.00010) RY*( 4)Cl 5 s( 0.24%)p46.37( 11.05%)d99.99( 88.71%) 0.0000 0.0000 -0.0024 0.0415 -0.0256 0.0000 -0.0058 -0.0968 0.0000 -0.0078 -0.2008 0.0000 0.0199 0.2456 0.1506 -0.3752 -0.8480 0.0408 -0.0539 127. (0.00006) RY*( 5)Cl 5 s( 0.11%)p99.99( 90.40%)d88.39( 9.49%) 128. (0.00003) RY*( 6)Cl 5 s( 12.61%)p 5.13( 64.73%)d 1.80( 22.66%) 129. (0.00001) RY*( 7)Cl 5 s( 0.06%)p92.30( 5.14%)d99.99( 94.81%) 130. (0.00001) RY*( 8)Cl 5 s( 21.86%)p 1.32( 28.84%)d 2.26( 49.30%) 131. (0.00000) RY*( 9)Cl 5 s( 96.02%)p 0.03( 3.09%)d 0.01( 0.89%) 132. (0.00000) RY*(10)Cl 5 s( 2.07%)p 5.21( 10.80%)d42.06( 87.13%) 133. (0.00049) RY*( 1)Br 6 s( 1.45%)p 2.38( 3.45%)d65.69( 95.10%) 0.0000 0.0000 0.0000 0.0005 0.1182 -0.0055 0.0218 0.0032 0.0000 0.0000 0.0244 0.1805 0.0000 0.0000 0.0019 -0.0334 0.0000 0.0000 0.0145 -0.0009 0.0000 0.5602 0.0000 0.4385 0.0000 0.0078 0.0000 -0.5639 0.0000 0.3563 134. (0.00044) RY*( 2)Br 6 s( 1.86%)p 8.31( 15.47%)d44.43( 82.67%) 0.0000 0.0000 0.0000 0.0000 0.1348 0.0015 0.0208 0.0031 0.0000 0.0000 -0.0378 -0.3770 0.0000 0.0000 -0.0088 -0.1036 0.0000 0.0000 0.0116 -0.0120 0.0000 0.2328 0.0000 -0.7675 0.0000 -0.1807 0.0000 -0.2959 0.0000 0.2516 135. (0.00041) RY*( 3)Br 6 s( 2.95%)p 0.57( 1.66%)d32.38( 95.39%) 0.0000 0.0000 0.0000 -0.0017 0.0575 0.1579 -0.0344 -0.0056 0.0000 0.0000 -0.0020 -0.0359 0.0000 0.0000 -0.0025 -0.0006 0.0000 0.0000 -0.0225 0.1218 0.0000 0.7044 0.0000 -0.0518 0.0000 -0.0602 0.0000 0.2656 0.0000 -0.6171 136. (0.00036) RY*( 4)Br 6 s( 77.55%)p 0.07( 5.48%)d 0.22( 16.98%) 0.0000 0.0000 0.0000 -0.0055 0.8130 0.3372 0.0284 0.0029 0.0000 0.0000 0.0023 0.0098 0.0000 0.0000 0.0009 -0.0007 0.0000 0.0000 0.0225 0.2327 0.0000 -0.0715 0.0000 0.0687 0.0000 0.0298 0.0000 0.3117 0.0000 0.2488 137. (0.00023) RY*( 5)Br 6 s( 0.21%)p 6.56( 1.40%)d99.99( 98.39%) 0.0000 0.0000 0.0000 -0.0015 0.0404 -0.0218 0.0042 0.0003 0.0000 0.0000 -0.0073 0.0521 0.0000 0.0000 0.0353 0.0738 0.0000 0.0000 0.0032 -0.0670 0.0000 0.0904 0.0000 -0.2122 0.0000 0.9634 0.0000 -0.0486 0.0000 -0.0125 138. (0.00019) RY*( 6)Br 6 s( 11.63%)p 4.32( 50.25%)d 3.28( 38.12%) 0.0000 0.0000 0.0000 0.0105 -0.0890 0.3276 -0.0311 -0.0017 0.0000 0.0000 -0.0003 -0.0450 0.0000 0.0000 0.0028 -0.0002 0.0000 0.0000 -0.0242 0.7070 0.0000 -0.2578 0.0000 -0.0057 0.0000 0.0579 0.0000 -0.4794 0.0000 -0.2855 139. (0.00008) RY*( 7)Br 6 s( 0.07%)p99.99( 81.62%)d99.99( 18.31%) 140. (0.00002) RY*( 8)Br 6 s( 48.52%)p 0.14( 6.75%)d 0.92( 44.73%) 141. (0.00003) RY*( 9)Br 6 s( 0.11%)p99.99( 98.67%)d10.91( 1.22%) 142. (0.00000) RY*(10)Br 6 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 143. (0.00001) RY*(11)Br 6 s( 56.07%)p 0.64( 35.65%)d 0.15( 8.28%) 144. (0.00000) RY*(12)Br 6 s( 99.59%)p 0.00( 0.21%)d 0.00( 0.20%) 145. (0.00027) RY*( 1)Br 7 s( 60.85%)p 0.35( 21.57%)d 0.29( 17.58%) 0.0000 0.0000 0.0000 -0.0004 0.0361 0.7792 -0.0066 0.0003 0.0000 0.0000 0.0100 0.4590 0.0000 0.0000 0.0087 -0.0648 0.0000 0.0000 -0.0012 0.0246 0.0000 -0.2497 0.0000 -0.0164 0.0000 0.0401 0.0000 0.3161 0.0000 0.1081 146. (0.00021) RY*( 2)Br 7 s( 1.62%)p 9.99( 16.22%)d50.57( 82.15%) 0.0000 0.0000 0.0000 -0.0146 0.0499 0.0825 -0.0813 -0.0114 0.0000 0.0000 0.0241 -0.1446 0.0000 0.0000 -0.0381 0.3721 0.0000 0.0000 -0.0002 -0.0292 0.0000 -0.7042 0.0000 -0.0225 0.0000 -0.0286 0.0000 -0.3130 0.0000 -0.4758 147. (0.00015) RY*( 3)Br 7 s( 1.79%)p13.66( 24.48%)d41.16( 73.73%) 0.0000 0.0000 0.0000 0.0033 -0.0584 0.1204 -0.0020 0.0004 0.0000 0.0000 -0.0268 0.3267 0.0000 0.0000 -0.0093 -0.3485 0.0000 0.0000 0.0143 0.1249 0.0000 0.0663 0.0000 0.3239 0.0000 -0.2287 0.0000 -0.7580 0.0000 0.0339 148. (0.00010) RY*( 4)Br 7 s( 1.20%)p 8.29( 9.98%)d73.73( 88.82%) 0.0000 0.0000 0.0000 -0.0018 0.0759 0.0786 0.0100 0.0008 0.0000 0.0000 0.0109 -0.2312 0.0000 0.0000 0.0027 0.2074 0.0000 0.0000 0.0320 0.0464 0.0000 0.0236 0.0000 0.6918 0.0000 -0.5694 0.0000 0.2900 0.0000 0.0258 149. (0.00005) RY*( 5)Br 7 s( 3.52%)p17.15( 60.43%)d10.23( 36.05%) 150. (0.00004) RY*( 6)Br 7 s( 26.02%)p 2.48( 64.65%)d 0.36( 9.32%) 151. (0.00004) RY*( 7)Br 7 s( 33.71%)p 1.03( 34.68%)d 0.94( 31.61%) 152. (0.00002) RY*( 8)Br 7 s( 4.00%)p 8.79( 35.18%)d15.20( 60.82%) 153. (0.00001) RY*( 9)Br 7 s( 58.96%)p 0.46( 27.03%)d 0.24( 14.01%) 154. (0.00001) RY*(10)Br 7 s( 12.01%)p 0.42( 5.05%)d 6.91( 82.94%) 155. (0.00000) RY*(11)Br 7 s( 96.35%)p 0.01( 1.13%)d 0.03( 2.52%) 156. (0.00000) RY*(12)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 157. (0.00026) RY*( 1)Cl 8 s( 62.36%)p 0.07( 4.51%)d 0.53( 33.12%) 0.0000 0.0000 0.0017 0.7896 -0.0150 0.0000 0.0126 -0.1503 0.0000 -0.0110 -0.1472 0.0000 0.0011 -0.0243 0.4764 -0.0271 0.0305 0.2872 0.1419 158. (0.00014) RY*( 2)Cl 8 s( 12.79%)p 2.71( 34.70%)d 4.10( 52.51%) 0.0000 0.0000 -0.0006 0.3573 0.0167 0.0000 -0.0130 -0.3926 0.0000 0.0038 -0.3321 0.0000 0.0021 -0.2871 -0.4785 0.0606 -0.1111 -0.5195 -0.1008 159. (0.00013) RY*( 3)Cl 8 s( 1.84%)p20.68( 38.15%)d32.53( 60.00%) 0.0000 0.0000 0.0007 0.1356 0.0070 0.0000 -0.0052 -0.0273 0.0000 -0.0011 -0.0784 0.0000 0.0115 0.6119 -0.1412 0.2366 0.7028 -0.1491 -0.0895 160. (0.00011) RY*( 4)Cl 8 s( 0.61%)p72.96( 44.87%)d88.66( 54.52%) 0.0000 0.0000 0.0120 -0.0488 0.0602 0.0000 -0.0186 0.3084 0.0000 -0.0402 -0.5763 0.0000 0.0060 -0.1392 -0.4010 0.0942 0.1124 0.4621 0.3865 161. (0.00007) RY*( 5)Cl 8 s( 0.25%)p99.99( 52.84%)d99.99( 46.91%) 162. (0.00004) RY*( 6)Cl 8 s( 8.04%)p 8.64( 69.42%)d 2.80( 22.54%) 163. (0.00002) RY*( 7)Cl 8 s( 16.67%)p 2.80( 46.69%)d 2.20( 36.64%) 164. (0.00000) RY*( 8)Cl 8 s( 96.32%)p 0.03( 3.09%)d 0.01( 0.59%) 165. (0.00001) RY*( 9)Cl 8 s( 0.17%)p29.84( 5.04%)d99.99( 94.79%) 166. (0.00000) RY*(10)Cl 8 s( 0.97%)p 1.02( 0.98%)d99.99( 98.05%) 167. (0.12731) BD*( 1)Al 1 -Cl 3 ( 87.99%) 0.9380*Al 1 s( 20.38%)p 3.75( 76.47%)d 0.15( 3.15%) 0.0000 0.0009 -0.4513 -0.0106 0.0015 0.0002 -0.5660 -0.0154 0.0001 -0.0913 -0.0010 0.0002 0.6587 0.0433 -0.0335 0.1441 0.0238 -0.0886 -0.0356 ( 12.01%) -0.3466*Cl 3 s( 22.34%)p 3.47( 77.53%)d 0.01( 0.13%) 0.0000 0.0002 -0.4725 -0.0072 0.0008 0.0000 0.7051 0.0002 0.0000 0.1312 0.0003 0.0000 -0.5108 0.0046 -0.0031 0.0307 0.0048 -0.0105 -0.0160 168. (0.07630) BD*( 1)Al 1 -Cl 4 ( 82.78%) 0.9098*Al 1 s( 29.60%)p 2.29( 67.75%)d 0.09( 2.65%) 0.0000 -0.0001 0.5439 -0.0131 -0.0010 0.0000 -0.5802 -0.0329 0.0000 0.5784 0.0349 0.0000 -0.0633 -0.0035 -0.1442 0.0147 -0.0159 -0.0238 -0.0684 ( 17.22%) -0.4150*Cl 4 s( 28.47%)p 2.51( 71.35%)d 0.01( 0.18%) 0.0000 0.0000 0.5336 -0.0006 -0.0024 0.0000 0.5781 -0.0145 0.0000 -0.6104 0.0201 0.0000 0.0779 -0.0019 -0.0366 0.0044 -0.0047 -0.0020 -0.0204 169. (0.07633) BD*( 1)Al 1 -Cl 5 ( 82.80%) 0.9099*Al 1 s( 29.57%)p 2.29( 67.78%)d 0.09( 2.65%) 0.0000 -0.0001 0.5436 -0.0130 -0.0010 0.0000 -0.2711 -0.0144 0.0000 -0.7757 -0.0459 0.0000 0.0143 0.0011 0.0712 -0.0016 -0.0046 -0.1286 -0.0699 ( 17.20%) -0.4148*Cl 5 s( 28.48%)p 2.50( 71.34%)d 0.01( 0.18%) 0.0000 0.0000 0.5337 -0.0005 -0.0024 0.0000 0.2554 -0.0043 0.0000 0.8047 -0.0245 0.0000 -0.0030 0.0006 0.0213 -0.0002 -0.0005 -0.0301 -0.0209 170. (0.12415) BD*( 1)Al 1 -Br 6 ( 85.83%) 0.9265*Al 1 s( 20.43%)p 3.75( 76.68%)d 0.14( 2.89%) 0.0000 0.0010 -0.4511 -0.0279 -0.0030 0.0003 -0.4749 -0.0135 0.0000 -0.1495 -0.0056 -0.0003 -0.7189 -0.0433 -0.0400 -0.1340 -0.0406 -0.0652 -0.0587 ( 14.17%) -0.3764*Br 6 s( 18.66%)p 4.35( 81.13%)d 0.01( 0.21%) 0.0000 0.0001 -0.0002 -0.4318 -0.0088 0.0024 0.0003 0.0000 0.0000 0.0000 0.6759 -0.0011 0.0000 0.0000 0.1865 0.0001 0.0000 0.0001 0.5653 0.0048 0.0000 -0.0060 0.0000 -0.0333 0.0000 -0.0110 0.0000 -0.0079 0.0001 -0.0279 171. (0.13955) BD*( 1)Al 2 -Cl 3 ( 88.03%) 0.9382*Al 2 s( 20.09%)p 3.83( 76.85%)d 0.15( 3.06%) 0.0000 -0.0008 0.4481 0.0108 -0.0006 0.0002 -0.5333 -0.0167 0.0000 -0.1639 -0.0062 -0.0002 -0.6744 -0.0464 0.0450 0.1386 0.0423 0.0772 0.0401 ( 11.97%) -0.3460*Cl 3 s( 23.49%)p 3.25( 76.38%)d 0.01( 0.13%) 0.0000 -0.0002 0.4846 0.0076 -0.0007 0.0000 0.6727 0.0008 0.0000 0.1812 -0.0002 0.0000 0.5276 -0.0042 0.0057 0.0288 0.0088 0.0082 0.0174 172. (0.13686) BD*( 1)Al 2 -Br 6 ( 85.90%) 0.9268*Al 2 s( 19.99%)p 3.86( 77.23%)d 0.14( 2.78%) 0.0000 -0.0009 0.4463 0.0270 0.0020 0.0002 -0.5156 -0.0196 0.0001 -0.0805 -0.0015 0.0002 0.7053 0.0463 0.0263 -0.1363 -0.0234 0.0747 0.0491 ( 14.10%) -0.3755*Br 6 s( 19.57%)p 4.10( 80.22%)d 0.01( 0.21%) 0.0000 -0.0001 0.0002 0.4423 0.0092 -0.0022 -0.0002 0.0000 0.0000 0.0000 0.7012 -0.0013 0.0000 0.0000 0.1261 -0.0004 0.0000 -0.0001 -0.5427 -0.0043 0.0000 0.0027 0.0000 -0.0354 0.0000 -0.0046 0.0000 0.0106 -0.0001 0.0264 173. (0.07738) BD*( 1)Al 2 -Br 7 ( 79.79%) 0.8933*Al 2 s( 30.25%)p 2.23( 67.56%)d 0.07( 2.19%) 0.0000 0.0000 0.5500 -0.0067 0.0007 0.0000 0.5846 0.0418 0.0000 -0.5738 -0.0458 0.0000 0.0273 0.0022 -0.1328 0.0048 -0.0062 -0.0220 -0.0613 ( 20.21%) -0.4496*Br 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) 0.0000 0.0000 0.0000 0.4968 0.0098 0.0001 -0.0002 0.0000 0.0000 0.0000 -0.5871 -0.0117 0.0000 0.0000 0.6370 0.0164 0.0000 0.0000 -0.0165 -0.0008 0.0000 -0.0380 0.0000 0.0011 0.0000 -0.0011 0.0000 -0.0020 0.0000 -0.0209 174. (0.08453) BD*( 1)Al 2 -Cl 8 ( 82.84%) 0.9102*Al 2 s( 29.63%)p 2.29( 67.77%)d 0.09( 2.61%) 0.0000 0.0000 -0.5441 0.0161 0.0023 0.0000 -0.2589 -0.0157 0.0000 -0.7779 -0.0529 0.0000 0.0502 0.0033 -0.0634 0.0057 0.0169 0.1298 0.0699 ( 17.16%) -0.4143*Cl 8 s( 29.36%)p 2.40( 70.47%)d 0.01( 0.18%) 0.0000 0.0000 -0.5418 0.0002 0.0024 0.0000 0.2259 -0.0037 0.0000 0.8055 -0.0243 0.0000 -0.0648 0.0016 -0.0193 0.0015 0.0051 0.0311 0.0205 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 2. BD ( 1)Al 1 -Cl 4 94.8 132.7 94.4 135.0 2.4 84.7 313.7 1.1 3. BD ( 1)Al 1 -Cl 5 89.3 253.2 89.0 250.8 2.4 90.2 72.2 1.2 4. BD ( 1)Al 1 -Br 6 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 5. BD ( 1)Al 2 -Cl 3 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 6. BD ( 1)Al 2 -Br 6 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 7. BD ( 1)Al 2 -Br 7 88.4 312.4 88.1 315.3 2.9 -- -- -- 8. BD ( 1)Al 2 -Cl 8 94.0 74.7 93.5 71.7 3.0 -- -- -- 67. LP ( 1)Cl 3 -- -- 176.7 285.2 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 93.2 102.7 -- -- -- -- 69. LP ( 1)Cl 4 -- -- 94.0 130.7 -- -- -- -- 70. LP ( 2)Cl 4 -- -- 91.2 222.7 -- -- -- -- 71. LP ( 3)Cl 4 -- -- 174.9 326.2 -- -- -- -- 72. LP ( 1)Cl 5 -- -- 88.3 255.1 -- -- -- -- 73. LP ( 2)Cl 5 -- -- 94.2 163.2 -- -- -- -- 74. LP ( 3)Cl 5 -- -- 175.7 334.8 -- -- -- -- 75. LP ( 1)Br 6 -- -- 3.4 127.8 -- -- -- -- 76. LP ( 2)Br 6 -- -- 93.2 102.7 -- -- -- -- 78. LP ( 2)Br 7 -- -- 92.4 42.2 -- -- -- -- 79. LP ( 3)Br 7 -- -- 177.2 252.7 -- -- -- -- 80. LP ( 1)Cl 8 -- -- 93.2 75.7 -- -- -- -- 81. LP ( 2)Cl 8 -- -- 89.2 344.8 -- -- -- -- 82. LP ( 3)Cl 8 -- -- 175.9 266.4 -- -- -- -- 167. BD*( 1)Al 1 -Cl 3 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 170. BD*( 1)Al 1 -Br 6 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 171. BD*( 1)Al 2 -Cl 3 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 172. BD*( 1)Al 2 -Br 6 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 1.18 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.19 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 6 2.40 0.68 0.037 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 3 0.85 0.69 0.022 1. BD ( 1)Al 1 -Cl 3 /172. BD*( 1)Al 2 -Br 6 2.04 0.67 0.034 1. BD ( 1)Al 1 -Cl 3 /173. BD*( 1)Al 2 -Br 7 0.61 0.75 0.019 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 0.53 0.77 0.018 2. BD ( 1)Al 1 -Cl 4 / 85. RY*( 3)Al 1 0.78 1.14 0.027 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 3 1.81 0.75 0.034 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.87 0.83 0.024 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 6 1.66 0.73 0.032 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 0.78 1.14 0.027 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.82 0.75 0.034 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.87 0.83 0.024 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 6 1.66 0.73 0.032 4. BD ( 1)Al 1 -Br 6 / 84. RY*( 2)Al 1 0.68 1.02 0.024 4. BD ( 1)Al 1 -Br 6 / 94. RY*( 2)Al 2 0.51 1.00 0.020 4. BD ( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 3 2.88 0.66 0.040 4. BD ( 1)Al 1 -Br 6 /168. BD*( 1)Al 1 -Cl 4 1.23 0.74 0.027 4. BD ( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Cl 5 1.24 0.74 0.027 4. BD ( 1)Al 1 -Br 6 /171. BD*( 1)Al 2 -Cl 3 2.76 0.65 0.039 4. BD ( 1)Al 1 -Br 6 /172. BD*( 1)Al 2 -Br 6 0.88 0.63 0.022 4. BD ( 1)Al 1 -Br 6 /173. BD*( 1)Al 2 -Br 7 0.73 0.70 0.020 4. BD ( 1)Al 1 -Br 6 /174. BD*( 1)Al 2 -Cl 8 0.63 0.73 0.019 5. BD ( 1)Al 2 -Cl 3 /167. BD*( 1)Al 1 -Cl 3 0.84 0.71 0.022 5. BD ( 1)Al 2 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.62 0.79 0.020 5. BD ( 1)Al 2 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 0.60 0.79 0.020 5. BD ( 1)Al 2 -Cl 3 /170. BD*( 1)Al 1 -Br 6 1.84 0.69 0.033 5. BD ( 1)Al 2 -Cl 3 /172. BD*( 1)Al 2 -Br 6 2.54 0.68 0.038 5. BD ( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 1.27 0.78 0.029 6. BD ( 1)Al 2 -Br 6 / 88. RY*( 6)Al 1 0.53 0.96 0.020 6. BD ( 1)Al 2 -Br 6 / 94. RY*( 2)Al 2 0.75 1.01 0.025 6. BD ( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 3 2.53 0.67 0.038 6. BD ( 1)Al 2 -Br 6 /168. BD*( 1)Al 1 -Cl 4 0.74 0.74 0.021 6. BD ( 1)Al 2 -Br 6 /169. BD*( 1)Al 1 -Cl 5 0.72 0.74 0.021 6. BD ( 1)Al 2 -Br 6 /170. BD*( 1)Al 1 -Br 6 0.85 0.65 0.021 6. BD ( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 3.03 0.66 0.041 6. BD ( 1)Al 2 -Br 6 /173. BD*( 1)Al 2 -Br 7 1.15 0.71 0.026 6. BD ( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Cl 8 1.32 0.74 0.028 7. BD ( 1)Al 2 -Br 7 / 95. RY*( 3)Al 2 1.58 1.05 0.036 7. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 3 1.94 0.72 0.034 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Br 6 1.77 0.70 0.032 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Cl 8 0.84 0.80 0.023 8. BD ( 1)Al 2 -Cl 8 / 93. RY*( 1)Al 2 0.56 1.12 0.022 8. BD ( 1)Al 2 -Cl 8 / 95. RY*( 3)Al 2 0.62 1.09 0.023 8. BD ( 1)Al 2 -Cl 8 /171. BD*( 1)Al 2 -Cl 3 1.95 0.75 0.035 8. BD ( 1)Al 2 -Cl 8 /172. BD*( 1)Al 2 -Br 6 1.78 0.74 0.033 8. BD ( 1)Al 2 -Cl 8 /173. BD*( 1)Al 2 -Br 7 0.79 0.81 0.023 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 3 0.97 4.96 0.064 10. CR ( 2)Al 1 /172. BD*( 1)Al 2 -Br 6 0.72 4.94 0.055 15. CR ( 2)Al 2 /167. BD*( 1)Al 1 -Cl 3 0.86 4.95 0.060 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 6 0.64 4.93 0.052 20. CR ( 2)Cl 3 / 84. RY*( 2)Al 1 0.62 10.68 0.073 20. CR ( 2)Cl 3 / 93. RY*( 1)Al 2 0.55 10.68 0.069 20. CR ( 2)Cl 3 / 94. RY*( 2)Al 2 0.70 10.66 0.078 25. CR ( 2)Cl 4 / 83. RY*( 1)Al 1 0.59 10.62 0.071 25. CR ( 2)Cl 4 / 85. RY*( 3)Al 1 1.56 10.62 0.115 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 0.61 10.44 0.071 30. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.59 10.62 0.071 30. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 1.55 10.62 0.115 30. CR ( 2)Cl 5 / 87. RY*( 5)Al 1 0.55 10.44 0.068 35. CR ( 2)Br 6 / 84. RY*( 2)Al 1 1.41 68.55 0.279 35. CR ( 2)Br 6 / 93. RY*( 1)Al 2 0.53 68.55 0.171 35. CR ( 2)Br 6 / 94. RY*( 2)Al 2 1.48 68.53 0.286 35. CR ( 2)Br 6 /101. RY*( 9)Al 2 0.54 68.36 0.171 49. CR ( 2)Br 7 / 95. RY*( 3)Al 2 3.15 68.38 0.416 49. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.97 68.29 0.230 50. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.15 8.73 0.090 50. CR ( 3)Br 7 / 97. RY*( 5)Al 2 0.51 8.63 0.059 50. CR ( 3)Br 7 /174. BD*( 1)Al 2 -Cl 8 0.52 8.47 0.061 63. CR ( 2)Cl 8 / 93. RY*( 1)Al 2 1.22 10.58 0.102 63. CR ( 2)Cl 8 / 95. RY*( 3)Al 2 1.30 10.55 0.105 63. CR ( 2)Cl 8 / 98. RY*( 6)Al 2 0.63 10.48 0.072 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.52 1.22 0.023 67. LP ( 1)Cl 3 / 84. RY*( 2)Al 1 0.81 1.20 0.028 67. LP ( 1)Cl 3 / 90. RY*( 8)Al 1 0.55 1.09 0.022 67. LP ( 1)Cl 3 / 93. RY*( 1)Al 2 0.60 1.20 0.024 67. LP ( 1)Cl 3 / 94. RY*( 2)Al 2 0.94 1.18 0.030 67. LP ( 1)Cl 3 /100. RY*( 8)Al 2 0.56 1.12 0.022 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.68 0.51 0.033 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.70 0.51 0.033 68. LP ( 2)Cl 3 /173. BD*( 1)Al 2 -Br 7 2.66 0.47 0.032 68. LP ( 2)Cl 3 /174. BD*( 1)Al 2 -Cl 8 2.78 0.50 0.034 69. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.69 1.31 0.027 69. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 1.69 1.31 0.042 69. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.96 1.13 0.029 69. LP ( 1)Cl 4 /169. BD*( 1)Al 1 -Cl 5 0.99 1.00 0.029 70. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.15 0.76 0.037 70. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 0.54 0.76 0.018 70. LP ( 2)Cl 4 / 88. RY*( 6)Al 1 0.52 0.66 0.017 70. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 2.77 0.38 0.029 70. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 6.29 0.45 0.048 70. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 6 2.85 0.36 0.029 71. LP ( 3)Cl 4 / 84. RY*( 2)Al 1 1.25 0.74 0.027 71. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 71. LP ( 3)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.27 0.38 0.044 71. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 6 6.26 0.36 0.043 72. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.69 1.31 0.027 72. LP ( 1)Cl 5 / 85. RY*( 3)Al 1 1.69 1.31 0.042 72. LP ( 1)Cl 5 / 87. RY*( 5)Al 1 0.88 1.13 0.028 72. LP ( 1)Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.99 1.00 0.029 73. LP ( 2)Cl 5 / 83. RY*( 1)Al 1 2.14 0.76 0.036 73. LP ( 2)Cl 5 / 85. RY*( 3)Al 1 0.54 0.76 0.018 73. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.78 0.38 0.029 73. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 6.28 0.45 0.048 73. LP ( 2)Cl 5 /170. BD*( 1)Al 1 -Br 6 2.83 0.36 0.029 74. LP ( 3)Cl 5 / 84. RY*( 2)Al 1 1.24 0.74 0.027 74. LP ( 3)Cl 5 / 86. RY*( 4)Al 1 1.74 0.76 0.033 74. LP ( 3)Cl 5 /167. BD*( 1)Al 1 -Cl 3 6.24 0.38 0.044 74. LP ( 3)Cl 5 /170. BD*( 1)Al 1 -Br 6 6.27 0.36 0.043 75. LP ( 1)Br 6 / 83. RY*( 1)Al 1 0.52 1.31 0.023 75. LP ( 1)Br 6 / 84. RY*( 2)Al 1 1.46 1.28 0.039 75. LP ( 1)Br 6 / 89. RY*( 7)Al 1 0.78 1.11 0.026 75. LP ( 1)Br 6 / 93. RY*( 1)Al 2 0.60 1.28 0.025 75. LP ( 1)Br 6 / 94. RY*( 2)Al 2 1.62 1.26 0.040 75. LP ( 1)Br 6 / 99. RY*( 7)Al 2 0.77 1.13 0.026 76. LP ( 2)Br 6 /168. BD*( 1)Al 1 -Cl 4 2.97 0.48 0.034 76. LP ( 2)Br 6 /169. BD*( 1)Al 1 -Cl 5 2.99 0.48 0.034 76. LP ( 2)Br 6 /173. BD*( 1)Al 2 -Br 7 2.94 0.45 0.032 76. LP ( 2)Br 6 /174. BD*( 1)Al 2 -Cl 8 3.06 0.47 0.034 77. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.69 1.33 0.063 77. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.85 1.23 0.043 77. LP ( 1)Br 7 /174. BD*( 1)Al 2 -Cl 8 1.42 1.07 0.035 78. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.52 0.72 0.038 78. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.63 0.61 0.018 78. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 3 3.11 0.34 0.030 78. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Br 6 3.05 0.33 0.029 78. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Cl 8 6.65 0.42 0.047 79. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.47 0.70 0.029 79. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.46 0.73 0.030 79. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 3 6.66 0.35 0.043 79. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Br 6 6.85 0.33 0.043 80. LP ( 1)Cl 8 / 93. RY*( 1)Al 2 1.48 1.28 0.039 80. LP ( 1)Cl 8 / 95. RY*( 3)Al 2 1.54 1.25 0.039 80. LP ( 1)Cl 8 / 98. RY*( 6)Al 2 0.89 1.17 0.029 80. LP ( 1)Cl 8 /173. BD*( 1)Al 2 -Br 7 1.12 0.97 0.030 81. LP ( 2)Cl 8 / 93. RY*( 1)Al 2 1.44 0.74 0.029 81. LP ( 2)Cl 8 / 95. RY*( 3)Al 2 1.21 0.70 0.026 81. LP ( 2)Cl 8 / 97. RY*( 5)Al 2 0.69 0.61 0.019 81. LP ( 2)Cl 8 /171. BD*( 1)Al 2 -Cl 3 3.04 0.37 0.030 81. LP ( 2)Cl 8 /172. BD*( 1)Al 2 -Br 6 2.91 0.35 0.029 81. LP ( 2)Cl 8 /173. BD*( 1)Al 2 -Br 7 6.42 0.42 0.047 82. LP ( 3)Cl 8 / 94. RY*( 2)Al 2 0.94 0.72 0.024 82. LP ( 3)Cl 8 / 96. RY*( 4)Al 2 2.09 0.75 0.036 82. LP ( 3)Cl 8 /171. BD*( 1)Al 2 -Cl 3 6.18 0.37 0.043 82. LP ( 3)Cl 8 /172. BD*( 1)Al 2 -Br 6 6.41 0.35 0.043 167. BD*( 1)Al 1 -Cl 3 / 83. RY*( 1)Al 1 1.45 0.39 0.077 167. BD*( 1)Al 1 -Cl 3 / 84. RY*( 2)Al 1 2.69 0.36 0.102 167. BD*( 1)Al 1 -Cl 3 /109. RY*( 7)Cl 3 0.83 0.53 0.074 167. BD*( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 2.00 0.08 0.035 167. BD*( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.01 0.08 0.035 170. BD*( 1)Al 1 -Br 6 / 83. RY*( 1)Al 1 0.66 0.40 0.053 170. BD*( 1)Al 1 -Br 6 / 84. RY*( 2)Al 1 2.25 0.38 0.096 170. BD*( 1)Al 1 -Br 6 /139. RY*( 7)Br 6 0.55 0.56 0.063 170. BD*( 1)Al 1 -Br 6 /167. BD*( 1)Al 1 -Cl 3 3.97 0.02 0.021 170. BD*( 1)Al 1 -Br 6 /168. BD*( 1)Al 1 -Cl 4 1.86 0.10 0.038 170. BD*( 1)Al 1 -Br 6 /169. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 171. BD*( 1)Al 2 -Cl 3 / 93. RY*( 1)Al 2 1.57 0.37 0.075 171. BD*( 1)Al 2 -Cl 3 / 94. RY*( 2)Al 2 3.02 0.35 0.102 171. BD*( 1)Al 2 -Cl 3 /106. RY*( 4)Cl 3 0.51 1.03 0.078 171. BD*( 1)Al 2 -Cl 3 /109. RY*( 7)Cl 3 0.81 0.54 0.071 171. BD*( 1)Al 2 -Cl 3 /173. BD*( 1)Al 2 -Br 7 2.82 0.05 0.033 171. BD*( 1)Al 2 -Cl 3 /174. BD*( 1)Al 2 -Cl 8 1.92 0.08 0.033 172. BD*( 1)Al 2 -Br 6 / 93. RY*( 1)Al 2 0.72 0.39 0.052 172. BD*( 1)Al 2 -Br 6 / 94. RY*( 2)Al 2 2.42 0.37 0.094 172. BD*( 1)Al 2 -Br 6 /167. BD*( 1)Al 1 -Cl 3 0.79 0.03 0.011 172. BD*( 1)Al 2 -Br 6 /171. BD*( 1)Al 2 -Cl 3 3.81 0.02 0.019 172. BD*( 1)Al 2 -Br 6 /173. BD*( 1)Al 2 -Br 7 2.40 0.07 0.036 172. BD*( 1)Al 2 -Br 6 /174. BD*( 1)Al 2 -Cl 8 1.77 0.10 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96928 -0.66205 170(g),172(v),169(g),168(g) 171(g),173(v),174(v) 2. BD ( 1)Al 1 -Cl 4 1.97691 -0.71293 167(g),170(g),169(g),85(g) 3. BD ( 1)Al 1 -Cl 5 1.97690 -0.71309 167(g),170(g),168(g),85(g) 4. BD ( 1)Al 1 -Br 6 1.96232 -0.62059 167(g),171(v),169(g),168(g) 172(g),173(v),84(g),174(v) 94(v) 5. BD ( 1)Al 2 -Cl 3 1.96932 -0.67086 172(g),170(v),174(g),173(g) 167(g),168(v),169(v) 6. BD ( 1)Al 2 -Br 6 1.96224 -0.62789 171(g),167(v),174(g),173(g) 170(g),168(v),94(g),169(v) 88(v) 7. BD ( 1)Al 2 -Br 7 1.97080 -0.68620 171(g),172(g),95(g),174(g) 8. BD ( 1)Al 2 -Cl 8 1.97634 -0.72316 171(g),172(g),173(g),95(g) 93(g) 9. CR ( 1)Al 1 2.00000 -55.45056 10. CR ( 2)Al 1 1.99949 -4.92800 171(v),172(v) 11. CR ( 3)Al 1 1.99993 -2.79622 12. CR ( 4)Al 1 1.99996 -2.79359 13. CR ( 5)Al 1 1.99992 -2.79822 14. CR ( 1)Al 2 2.00000 -55.47080 15. CR ( 2)Al 2 1.99954 -4.91174 167(v),170(v) 16. CR ( 3)Al 2 1.99993 -2.79790 17. CR ( 4)Al 2 1.99996 -2.79513 18. CR ( 5)Al 2 1.99992 -2.79964 19. CR ( 1)Cl 3 2.00000 -100.50901 20. CR ( 2)Cl 3 1.99979 -10.28326 94(v),84(v),93(v) 21. CR ( 3)Cl 3 1.99994 -7.27739 22. CR ( 4)Cl 3 1.99998 -7.27390 23. CR ( 5)Cl 3 1.99997 -7.27687 24. CR ( 1)Cl 4 2.00000 -100.48048 25. CR ( 2)Cl 4 1.99978 -10.19564 85(v),87(v),83(v) 26. CR ( 3)Cl 4 1.99996 -7.22235 27. CR ( 4)Cl 4 1.99996 -7.22258 28. CR ( 5)Cl 4 1.99999 -7.22057 29. CR ( 1)Cl 5 2.00000 -100.48092 30. CR ( 2)Cl 5 1.99978 -10.19573 85(v),83(v),87(v) 31. CR ( 3)Cl 5 1.99998 -7.22092 32. CR ( 4)Cl 5 1.99994 -7.22447 33. CR ( 5)Cl 5 1.99999 -7.22075 34. CR ( 1)Br 6 2.00000 -476.60123 35. CR ( 2)Br 6 1.99992 -68.15152 94(v),84(v),101(v),93(v) 36. CR ( 3)Br 6 1.99980 -8.38130 37. CR ( 4)Br 6 1.99999 -54.62210 38. CR ( 5)Br 6 1.99991 -8.43028 39. CR ( 6)Br 6 2.00000 -54.62016 40. CR ( 7)Br 6 1.99998 -8.42627 41. CR ( 8)Br 6 1.99999 -54.62169 42. CR ( 9)Br 6 1.99995 -8.43041 43. CR ( 10)Br 6 1.99999 -2.71334 44. CR ( 11)Br 6 1.99994 -2.71736 45. CR ( 12)Br 6 1.99999 -2.71328 46. CR ( 13)Br 6 1.99998 -2.71336 47. CR ( 14)Br 6 1.99998 -2.71595 48. CR ( 1)Br 7 2.00000 -476.57452 49. CR ( 2)Br 7 1.99992 -68.01824 95(v),97(v) 50. CR ( 3)Br 7 1.99980 -8.36082 95(v),174(v),97(v) 51. CR ( 4)Br 7 1.99999 -55.09098 52. CR ( 5)Br 7 1.99994 -7.85525 53. CR ( 6)Br 7 1.99999 -55.09111 54. CR ( 7)Br 7 1.99993 -7.85569 55. CR ( 8)Br 7 2.00000 -55.09011 56. CR ( 9)Br 7 1.99998 -7.85290 57. CR ( 10)Br 7 1.99996 -2.66381 58. CR ( 11)Br 7 1.99999 -2.66093 59. CR ( 12)Br 7 1.99999 -2.66136 60. CR ( 13)Br 7 1.99998 -2.66366 61. CR ( 14)Br 7 1.99999 -2.66034 62. CR ( 1)Cl 8 2.00000 -100.48372 63. CR ( 2)Cl 8 1.99978 -10.18433 95(v),93(v),98(v) 64. CR ( 3)Cl 8 1.99998 -7.22115 65. CR ( 4)Cl 8 1.99994 -7.22486 66. CR ( 5)Cl 8 1.99999 -7.22108 67. LP ( 1)Cl 3 1.98222 -0.79743 94(v),84(v),93(v),100(v) 90(v),83(v) 68. LP ( 2)Cl 3 1.95388 -0.39046 174(v),169(v),168(v),173(v) 69. LP ( 1)Cl 4 1.98461 -0.88357 85(v),169(v),87(v),83(v) 70. LP ( 2)Cl 4 1.93394 -0.33707 169(v),170(v),167(v),83(v) 85(v),88(v) 71. LP ( 3)Cl 4 1.92703 -0.33826 167(v),170(v),86(v),84(v) 72. LP ( 1)Cl 5 1.98463 -0.88370 85(v),168(v),87(v),83(v) 73. LP ( 2)Cl 5 1.93406 -0.33736 168(v),170(v),167(v),83(v) 85(v) 74. LP ( 3)Cl 5 1.92723 -0.33852 170(v),167(v),86(v),84(v) 75. LP ( 1)Br 6 1.98130 -0.88435 94(v),84(v),89(v),99(v) 93(v),83(v) 76. LP ( 2)Br 6 1.94474 -0.36229 174(v),169(v),168(v),173(v) 77. LP ( 1)Br 7 1.98106 -0.96486 95(v),97(v),174(v) 78. LP ( 2)Br 7 1.92218 -0.31470 174(v),171(v),172(v),93(v) 98(v) 79. LP ( 3)Br 7 1.91416 -0.31613 172(v),171(v),96(v),94(v) 80. LP ( 1)Cl 8 1.98316 -0.88269 95(v),93(v),173(v),98(v) 81. LP ( 2)Cl 8 1.93242 -0.33705 173(v),171(v),172(v),93(v) 95(v),97(v) 82. LP ( 3)Cl 8 1.92602 -0.33852 172(v),171(v),96(v),94(v) 83. RY*( 1)Al 1 0.02450 0.42373 84. RY*( 2)Al 1 0.02099 0.39760 85. RY*( 3)Al 1 0.01943 0.42213 86. RY*( 4)Al 1 0.00888 0.42058 87. RY*( 5)Al 1 0.00365 0.24486 88. RY*( 6)Al 1 0.00346 0.32786 89. RY*( 7)Al 1 0.00210 0.22236 90. RY*( 8)Al 1 0.00175 0.29652 91. RY*( 9)Al 1 0.00057 0.21232 92. RY*( 10)Al 1 0.00001 1.96765 93. RY*( 1)Al 2 0.02697 0.40060 94. RY*( 2)Al 2 0.02280 0.38031 95. RY*( 3)Al 2 0.02050 0.36472 96. RY*( 4)Al 2 0.00921 0.41582 97. RY*( 5)Al 2 0.00465 0.26862 98. RY*( 6)Al 2 0.00334 0.29090 99. RY*( 7)Al 2 0.00214 0.24960 100. RY*( 8)Al 2 0.00183 0.31869 101. RY*( 9)Al 2 0.00076 0.20394 102. RY*( 10)Al 2 0.00001 1.98357 103. RY*( 1)Cl 3 0.00040 0.80669 104. RY*( 2)Cl 3 0.00031 0.82840 105. RY*( 3)Cl 3 0.00028 0.83488 106. RY*( 4)Cl 3 0.00024 1.05759 107. RY*( 5)Cl 3 0.00017 0.76639 108. RY*( 6)Cl 3 0.00013 0.63989 109. RY*( 7)Cl 3 0.00012 0.57266 110. RY*( 8)Cl 3 0.00005 0.58569 111. RY*( 9)Cl 3 0.00002 0.83964 112. RY*( 10)Cl 3 0.00000 4.15246 113. RY*( 1)Cl 4 0.00023 0.83074 114. RY*( 2)Cl 4 0.00014 0.84662 115. RY*( 3)Cl 4 0.00010 0.84996 116. RY*( 4)Cl 4 0.00011 0.62452 117. RY*( 5)Cl 4 0.00006 0.57537 118. RY*( 6)Cl 4 0.00003 0.82814 119. RY*( 7)Cl 4 0.00001 0.79412 120. RY*( 8)Cl 4 0.00001 0.84806 121. RY*( 9)Cl 4 0.00000 4.13961 122. RY*( 10)Cl 4 0.00001 0.81204 123. RY*( 1)Cl 5 0.00023 0.82841 124. RY*( 2)Cl 5 0.00015 0.84635 125. RY*( 3)Cl 5 0.00011 0.65661 126. RY*( 4)Cl 5 0.00010 0.81464 127. RY*( 5)Cl 5 0.00006 0.57725 128. RY*( 6)Cl 5 0.00003 0.78168 129. RY*( 7)Cl 5 0.00001 0.84777 130. RY*( 8)Cl 5 0.00001 0.82401 131. RY*( 9)Cl 5 0.00000 4.14793 132. RY*( 10)Cl 5 0.00000 0.82294 133. RY*( 1)Br 6 0.00049 0.57459 134. RY*( 2)Br 6 0.00044 0.76506 135. RY*( 3)Br 6 0.00041 0.56947 136. RY*( 4)Br 6 0.00036 0.86310 137. RY*( 5)Br 6 0.00023 0.48195 138. RY*( 6)Br 6 0.00019 1.34869 139. RY*( 7)Br 6 0.00008 0.58588 140. RY*( 8)Br 6 0.00002 4.04420 141. RY*( 9)Br 6 0.00003 0.58551 142. RY*( 10)Br 6 0.00000 22.22948 143. RY*( 11)Br 6 0.00001 12.54460 144. RY*( 12)Br 6 0.00000 47.27546 145. RY*( 1)Br 7 0.00027 0.72673 146. RY*( 2)Br 7 0.00021 0.84439 147. RY*( 3)Br 7 0.00015 0.55912 148. RY*( 4)Br 7 0.00010 0.54142 149. RY*( 5)Br 7 0.00005 0.52657 150. RY*( 6)Br 7 0.00004 5.43463 151. RY*( 7)Br 7 0.00004 1.78166 152. RY*( 8)Br 7 0.00002 1.19566 153. RY*( 9)Br 7 0.00001 12.59747 154. RY*( 10)Br 7 0.00001 0.67370 155. RY*( 11)Br 7 0.00000 43.66016 156. RY*( 12)Br 7 0.00000 23.09160 157. RY*( 1)Cl 8 0.00026 0.79243 158. RY*( 2)Cl 8 0.00014 0.80117 159. RY*( 3)Cl 8 0.00013 0.69096 160. RY*( 4)Cl 8 0.00011 0.75079 161. RY*( 5)Cl 8 0.00007 0.74276 162. RY*( 6)Cl 8 0.00004 0.76247 163. RY*( 7)Cl 8 0.00002 0.77354 164. RY*( 8)Cl 8 0.00000 4.16113 165. RY*( 9)Cl 8 0.00001 0.84893 166. RY*( 10)Cl 8 0.00000 0.85435 167. BD*( 1)Al 1 -Cl 3 0.12731 0.03824 171(g),84(g),170(g),169(g) 168(g),83(g),109(g) 168. BD*( 1)Al 1 -Cl 4 0.07630 0.11661 169. BD*( 1)Al 1 -Cl 5 0.07633 0.11644 170. BD*( 1)Al 1 -Br 6 0.12415 0.02112 172(g),167(g),84(g),169(g) 168(g),171(v),83(g),139(g) 171. BD*( 1)Al 2 -Cl 3 0.13955 0.02996 167(g),94(g),172(g),173(g) 93(g),174(g),170(v),109(g) 106(g) 172. BD*( 1)Al 2 -Br 6 0.13686 0.01278 170(g),94(g),171(g),173(g) 174(g),93(g) 173. BD*( 1)Al 2 -Br 7 0.07738 0.08413 174. BD*( 1)Al 2 -Cl 8 0.08453 0.10918 ------------------------------- Total Lewis 162.97301 ( 99.3738%) Valence non-Lewis 0.84242 ( 0.5137%) Rydberg non-Lewis 0.18457 ( 0.1125%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4425 0.0087 0.0100 0.0104 2.8258 4.8220 Low frequencies --- 14.6895 58.7627 81.4446 Diagonal vibrational polarizability: 97.3908120 83.0551647 40.4537207 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.6436 58.7612 81.4444 Red. masses -- 42.9644 40.3845 43.1191 Frc consts -- 0.0054 0.0822 0.1685 IR Inten -- 0.4787 0.0017 0.0583 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.03 0.00 0.00 0.00 -0.01 0.24 -0.04 0.00 2 13 0.03 0.07 0.01 -0.01 0.03 -0.12 -0.10 0.16 -0.02 3 17 -0.03 0.37 -0.02 -0.07 0.08 -0.07 0.09 -0.01 -0.10 4 17 -0.29 -0.35 0.06 -0.04 0.04 0.57 0.50 0.18 -0.14 5 17 0.52 -0.17 -0.05 0.02 -0.01 -0.49 0.34 -0.06 0.06 6 35 -0.02 0.27 -0.01 0.08 -0.07 -0.06 0.13 -0.11 0.10 7 35 -0.26 -0.20 -0.04 -0.04 0.02 0.33 -0.39 -0.09 0.02 8 17 0.38 -0.02 0.10 0.01 -0.01 -0.52 -0.44 0.25 -0.07 4 5 6 A A A Frequencies -- 95.1644 108.0698 112.1776 Red. masses -- 45.5855 36.4314 42.8392 Frc consts -- 0.2432 0.2507 0.3176 IR Inten -- 0.3470 0.0761 5.9550 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.04 0.02 -0.07 0.36 -0.01 0.02 0.04 -0.15 2 13 -0.02 -0.18 0.13 -0.01 -0.29 0.03 0.03 -0.08 -0.29 3 17 0.13 -0.44 0.08 -0.10 0.25 -0.02 -0.01 -0.09 -0.33 4 17 0.17 0.09 0.29 -0.28 0.16 -0.14 -0.06 0.02 0.35 5 17 0.14 -0.07 -0.45 0.47 0.21 0.08 0.02 0.04 0.28 6 35 -0.16 0.40 0.12 -0.04 -0.09 0.07 0.10 0.09 -0.38 7 35 0.10 -0.10 -0.19 0.21 -0.12 0.03 0.02 -0.09 0.16 8 17 -0.33 -0.09 0.12 -0.41 -0.20 -0.15 -0.27 0.07 0.54 7 8 9 A A A Frequencies -- 123.8085 148.2008 155.0444 Red. masses -- 41.0378 34.8080 36.4267 Frc consts -- 0.3706 0.4504 0.5159 IR Inten -- 8.8798 3.6930 5.3632 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 -0.08 -0.11 0.16 -0.01 -0.41 0.05 -0.33 0.06 2 13 -0.22 -0.07 -0.01 0.19 0.11 0.42 0.02 -0.15 -0.04 3 17 -0.15 -0.03 -0.14 0.43 0.14 0.01 -0.20 0.63 -0.03 4 17 0.34 0.37 0.21 -0.03 -0.11 0.28 0.39 -0.06 -0.05 5 17 0.38 -0.22 0.24 -0.12 0.09 0.28 -0.29 -0.26 0.03 6 35 -0.33 -0.08 -0.08 -0.22 -0.06 -0.06 -0.03 0.16 0.00 7 35 0.02 0.18 -0.02 0.01 -0.11 -0.08 0.15 -0.09 0.04 8 17 0.35 -0.23 -0.01 -0.10 0.16 -0.25 -0.22 -0.09 -0.04 10 11 12 A A A Frequencies -- 189.4675 227.3497 268.6152 Red. masses -- 36.2093 34.3317 39.7117 Frc consts -- 0.7658 1.0455 1.6882 IR Inten -- 0.7532 15.0187 5.4269 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 -0.07 0.20 -0.19 -0.08 -0.52 0.13 0.05 0.40 2 13 0.32 0.20 0.04 -0.16 -0.09 0.63 -0.14 -0.20 0.01 3 17 -0.08 -0.03 0.49 -0.16 -0.01 0.11 0.35 0.13 0.48 4 17 -0.03 0.30 -0.07 -0.07 0.15 -0.03 0.10 -0.14 0.00 5 17 0.12 -0.28 -0.03 0.00 -0.17 -0.01 0.03 0.16 -0.02 6 35 -0.03 -0.04 -0.23 0.31 0.07 -0.07 0.00 -0.01 -0.31 7 35 0.06 -0.17 0.00 -0.07 0.10 -0.01 -0.15 0.17 -0.02 8 17 -0.02 0.36 -0.04 -0.05 -0.22 0.01 -0.12 -0.41 -0.02 13 14 15 A A A Frequencies -- 293.0978 395.9898 436.2850 Red. masses -- 34.3889 29.8031 30.6193 Frc consts -- 1.7406 2.7535 3.4339 IR Inten -- 44.3051 139.8707 284.2357 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 -0.08 0.05 -0.05 0.02 0.62 0.21 0.06 0.08 2 13 -0.06 -0.08 -0.28 -0.12 0.06 0.58 0.86 -0.06 0.06 3 17 0.62 0.14 -0.17 0.05 -0.02 -0.48 -0.14 -0.03 -0.13 4 17 -0.24 0.29 0.01 -0.03 0.03 -0.05 -0.10 0.11 -0.02 5 17 -0.09 -0.37 0.05 -0.01 -0.04 -0.05 -0.05 -0.16 -0.01 6 35 0.08 0.03 0.14 0.01 -0.01 -0.12 -0.05 -0.01 0.02 7 35 -0.04 0.05 -0.01 0.03 -0.03 -0.02 -0.14 0.15 -0.01 8 17 -0.04 -0.11 0.00 0.03 0.06 -0.05 -0.10 -0.25 0.02 16 17 18 A A A Frequencies -- 498.1083 576.2122 604.5329 Red. masses -- 29.7635 29.4417 29.1358 Frc consts -- 4.3509 5.7594 6.2736 IR Inten -- 85.4339 103.8306 194.9735 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 0.17 0.02 -0.01 -0.12 0.01 -0.19 0.82 -0.05 2 13 -0.30 0.05 -0.02 -0.03 0.86 -0.05 -0.01 0.12 -0.01 3 17 -0.04 -0.01 0.11 0.00 -0.01 -0.01 0.00 -0.01 0.00 4 17 -0.27 0.27 -0.03 -0.03 0.03 0.00 0.24 -0.27 0.03 5 17 -0.13 -0.36 0.00 0.02 0.06 0.00 -0.10 -0.35 0.00 6 35 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 35 0.05 -0.04 0.00 0.07 -0.08 0.00 0.01 -0.01 0.00 8 17 0.03 0.04 0.00 -0.12 -0.46 0.03 -0.01 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3212.787016545.607817420.75715 X 0.99970 0.02368 0.00569 Y -0.02360 0.99962 -0.01439 Z -0.00603 0.01425 0.99988 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02696 0.01323 0.01167 Rotational constants (GHZ): 0.56174 0.27572 0.24320 Zero-point vibrational energy 26239.9 (Joules/Mol) 6.27149 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.07 84.54 117.18 136.92 155.49 (Kelvin) 161.40 178.13 213.23 223.07 272.60 327.11 386.48 421.70 569.74 627.72 716.67 829.04 869.79 Zero-point correction= 0.009994 (Hartree/Particle) Thermal correction to Energy= 0.022603 Thermal correction to Enthalpy= 0.023547 Thermal correction to Gibbs Free Energy= -0.034192 Sum of electronic and zero-point Energies= -7469.529869 Sum of electronic and thermal Energies= -7469.517260 Sum of electronic and thermal Enthalpies= -7469.516316 Sum of electronic and thermal Free Energies= -7469.574055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.184 36.750 121.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.412 Vibrational 12.406 30.788 44.644 Vibration 1 0.593 1.986 7.253 Vibration 2 0.596 1.974 4.498 Vibration 3 0.600 1.962 3.856 Vibration 4 0.603 1.953 3.551 Vibration 5 0.606 1.943 3.303 Vibration 6 0.607 1.939 3.231 Vibration 7 0.610 1.929 3.040 Vibration 8 0.618 1.905 2.695 Vibration 9 0.620 1.897 2.609 Vibration 10 0.633 1.854 2.233 Vibration 11 0.651 1.799 1.900 Vibration 12 0.673 1.731 1.605 Vibration 13 0.688 1.687 1.456 Vibration 14 0.763 1.479 0.978 Vibration 15 0.797 1.391 0.838 Vibration 16 0.854 1.254 0.663 Vibration 17 0.933 1.083 0.492 Vibration 18 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.533533D+16 15.727161 36.213127 Total V=0 0.210956D+21 20.324192 46.798181 Vib (Bot) 0.460264D+01 0.663007 1.526630 Vib (Bot) 1 0.141483D+02 1.150704 2.649595 Vib (Bot) 2 0.351477D+01 0.545897 1.256974 Vib (Bot) 3 0.252807D+01 0.402789 0.927456 Vib (Bot) 4 0.215853D+01 0.334158 0.769426 Vib (Bot) 5 0.189595D+01 0.277827 0.639721 Vib (Bot) 6 0.182493D+01 0.261246 0.601541 Vib (Bot) 7 0.164912D+01 0.217251 0.500239 Vib (Bot) 8 0.136891D+01 0.136375 0.314016 Vib (Bot) 9 0.130588D+01 0.115903 0.266876 Vib (Bot) 10 0.105654D+01 0.023884 0.054995 Vib (Bot) 11 0.867323D+00 -0.061819 -0.142344 Vib (Bot) 12 0.719980D+00 -0.142679 -0.328531 Vib (Bot) 13 0.651349D+00 -0.186186 -0.428709 Vib (Bot) 14 0.451421D+00 -0.345419 -0.795356 Vib (Bot) 15 0.397403D+00 -0.400768 -0.922803 Vib (Bot) 16 0.330508D+00 -0.480818 -1.107124 Vib (Bot) 17 0.265457D+00 -0.576005 -1.326301 Vib (Bot) 18 0.245848D+00 -0.609333 -1.403042 Vib (V=0) 0.181986D+06 5.260037 12.111684 Vib (V=0) 1 0.146571D+02 1.166049 2.684928 Vib (V=0) 2 0.405016D+01 0.607472 1.398756 Vib (V=0) 3 0.307704D+01 0.488133 1.123968 Vib (V=0) 4 0.271568D+01 0.433879 0.999043 Vib (V=0) 5 0.246077D+01 0.391072 0.900475 Vib (V=0) 6 0.239219D+01 0.378795 0.872207 Vib (V=0) 7 0.222325D+01 0.346988 0.798969 Vib (V=0) 8 0.195737D+01 0.291672 0.671600 Vib (V=0) 9 0.189833D+01 0.278371 0.640973 Vib (V=0) 10 0.166887D+01 0.222424 0.512149 Vib (V=0) 11 0.150112D+01 0.176417 0.406214 Vib (V=0) 12 0.137657D+01 0.138798 0.319594 Vib (V=0) 13 0.132113D+01 0.120946 0.278488 Vib (V=0) 14 0.117363D+01 0.069532 0.160104 Vib (V=0) 15 0.113869D+01 0.056407 0.129882 Vib (V=0) 16 0.109936D+01 0.041141 0.094731 Vib (V=0) 17 0.106610D+01 0.027797 0.064006 Vib (V=0) 18 0.105717D+01 0.024146 0.055598 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.447184D+07 6.650486 15.313311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000111026 -0.000014015 -0.000004089 2 13 0.000257596 -0.000076614 -0.000024472 3 17 -0.000193644 -0.000040508 -0.000009927 4 17 0.000007561 -0.000007981 0.000007730 5 17 -0.000008144 -0.000002244 -0.000003752 6 35 0.000065943 0.000126279 -0.000006708 7 35 -0.000019042 0.000016379 0.000030031 8 17 0.000000757 -0.000001295 0.000011187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257596 RMS 0.000078227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213462 RMS 0.000049347 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 --- 0.00142 0.02796 0.03370 0.03964 0.04379 Eigenvalues --- 0.04948 0.05834 0.06279 0.07132 0.07590 Eigenvalues --- 0.08381 0.09385 0.09457 0.11585 0.15657 Eigenvalues --- 0.16752 0.17299 0.17832 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00775709 RMS(Int)= 0.00001997 Iteration 2 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33545 -0.00001 0.00000 -0.00175 -0.00175 4.33369 R2 3.96216 0.00001 0.00000 0.00004 0.00004 3.96220 R3 3.96289 0.00001 0.00000 -0.00001 -0.00001 3.96287 R4 4.59765 0.00010 0.00000 0.00269 0.00269 4.60033 R5 4.34881 0.00021 0.00000 0.00445 0.00445 4.35326 R6 4.62009 -0.00010 0.00000 -0.00283 -0.00283 4.61726 R7 4.21768 -0.00002 0.00000 -0.00026 -0.00026 4.21742 R8 3.96544 0.00001 0.00000 0.00002 0.00002 3.96547 A1 1.91211 0.00000 0.00000 0.00066 0.00067 1.91278 A2 1.91131 0.00001 0.00000 0.00088 0.00088 1.91219 A3 1.60430 -0.00005 0.00000 -0.00051 -0.00052 1.60378 A4 2.10267 0.00000 0.00000 -0.00004 -0.00004 2.10263 A5 1.93430 0.00001 0.00000 -0.00065 -0.00065 1.93365 A6 1.93425 0.00002 0.00000 -0.00039 -0.00038 1.93386 A7 1.59600 -0.00006 0.00000 -0.00059 -0.00060 1.59540 A8 1.91296 0.00000 0.00000 -0.00067 -0.00067 1.91229 A9 1.89469 0.00001 0.00000 -0.00079 -0.00079 1.89390 A10 1.93393 0.00004 0.00000 0.00142 0.00142 1.93535 A11 1.91435 0.00001 0.00000 0.00050 0.00050 1.91485 A12 2.13533 -0.00001 0.00000 -0.00009 -0.00009 2.13524 A13 1.59931 0.00003 0.00000 0.00027 0.00026 1.59957 A14 1.48358 0.00007 0.00000 0.00084 0.00083 1.48442 D1 1.97173 -0.00002 0.00000 -0.00751 -0.00751 1.96421 D2 -1.96969 -0.00001 0.00000 -0.00627 -0.00627 -1.97595 D3 0.00092 0.00000 0.00000 -0.00673 -0.00673 -0.00581 D4 -0.00087 0.00000 0.00000 0.00636 0.00636 0.00550 D5 -1.95183 0.00002 0.00000 0.00597 0.00598 -1.94585 D6 1.94922 0.00000 0.00000 0.00702 0.00702 1.95625 D7 -0.00091 0.00000 0.00000 0.00670 0.00670 0.00579 D8 1.96635 0.00002 0.00000 0.00787 0.00787 1.97423 D9 -1.94414 0.00002 0.00000 0.00650 0.00651 -1.93764 D10 0.00086 0.00000 0.00000 -0.00634 -0.00633 -0.00547 D11 -1.94747 0.00001 0.00000 -0.00561 -0.00561 -1.95307 D12 1.92617 -0.00002 0.00000 -0.00734 -0.00734 1.91884 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000667 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.242304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-031|Freq|RB3LYP|6-31G(d,p)|Al2Br2Cl4|MT 217|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3 LYP/6-31G(d,p) Freq||Title Card Required||0,1|Al,-0.6591947329,0.74164 70122,0.0027399954|Al,1.6708988599,3.0720657405,-0.0113500621|Cl,-0.63 00970982,3.0356664764,-0.0057741851|Cl,-1.4348120906,0.0563798303,1.82 61769777|Cl,-1.4400520239,0.0443784784,-1.8143389317|Br,1.7711781612,0 .6293039339,-0.0003660688|Br,2.4022623459,3.8868027594,-1.956265034|Cl ,2.3315545387,3.8149231389,1.8366423187||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-7469.5398635|RMSD=7.381e-010|RMSF=7.823e-005|ZeroPoint=0.009 9943|Thermal=0.0226031|Dipole=0.3533558,-0.0825391,-0.1889735|DipoleDe riv=1.8713857,0.4865278,-0.019033,0.4344136,1.7019463,-0.0159551,-0.00 56905,-0.0035389,1.8080828,1.6228897,0.4203555,-0.047475,0.4691385,1.7 857739,-0.0494784,-0.0360835,-0.0376719,1.814798,-0.9181152,-0.1843243 ,0.0301231,-0.1870565,-0.8963555,0.0196763,0.0163167,0.0117312,-0.2948 397,-0.5082128,-0.1505619,0.1972933,-0.1413777,-0.4434075,0.1619073,0. 2656681,0.2283578,-0.8008741,-0.5098817,-0.1522799,-0.1881508,-0.14337 02,-0.4465485,-0.1559516,-0.2631094,-0.2282047,-0.7877282,-0.7802403,- 0.1587716,0.0164092,-0.1551028,-0.8029399,0.0299035,0.0093967,0.016214 2,-0.1804748,-0.3515382,-0.1293458,0.1589905,-0.1371341,-0.4108082,0.1 908491,0.2270632,0.2622401,-0.7087678,-0.4262871,-0.1315998,-0.1481573 ,-0.1395107,-0.4876607,-0.1809511,-0.2135614,-0.2491278,-0.8501962|Pol ar=108.1037261,17.714264,108.6971961,-2.0147545,-2.3552104,117.3261335 |PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.12611372,0.04088712,0.11722785,-0.00 021660,0.00021540,0.25517059,0.00743368,-0.03003880,-0.00001079,0.1100 4660,-0.02711845,0.00748539,-0.00016260,0.03805916,0.11643330,0.000389 41,0.00027171,0.00482357,0.00226935,0.00224307,0.24615381,-0.01764265, 0.01339438,0.00002465,-0.05549209,0.00162336,0.00023351,0.08677248,0.0 0168453,-0.05751141,0.00043041,0.01252108,-0.01720545,-0.00009525,-0.0 1416016,0.08839188,0.00000884,0.00014822,-0.00843808,0.00024491,0.0003 2945,-0.00812743,-0.00034940,-0.00040340,0.01670928,-0.02960369,-0.017 84879,0.04758428,-0.00086335,0.00381193,0.00007442,0.00187660,-0.00157 658,0.00110146,0.03197267,-0.01765617,-0.02442628,0.04126658,0.0040922 6,-0.00100725,0.00002123,-0.00495113,-0.00578009,0.00503532,0.02102430 ,0.02662227,0.04548769,0.04010302,-0.12118155,-0.00168669,-0.00176279, -0.00132501,0.00248690,0.00349837,-0.00062659,-0.05195133,-0.04585481, 0.13120034,-0.02980812,-0.01810285,-0.04760709,-0.00085295,0.00380135, -0.00010750,0.00183482,-0.00159476,-0.00106439,0.00262302,-0.00023303, 0.00153820,0.03217828,-0.01791596,-0.02492304,-0.04186455,0.00409799,- 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THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:51:21 2019.