Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 484. 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\Isomer+1.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 -6.54762 1.74603 0. Al -5.00443 3.28922 0. Cl -7.4611 0.83193 1.82964 Cl -7.46176 0.83165 -1.82916 Cl -6.54766 3.28922 -0.00027 Cl -4.0908 4.20367 1.82939 Br -4.02923 4.26405 -1.95213 Br -5.00437 1.74603 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5109 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0671 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0826 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(5,1,8) 90.0016 estimate D2E/DX2 ! ! A7 A(5,2,6) 114.0802 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0724 estimate D2E/DX2 ! ! A9 A(5,2,8) 90.0022 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.5196 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.093 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0706 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9977 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5243 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -116.5628 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -116.547 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 116.5601 estimate D2E/DX2 ! ! D6 D(5,1,8,2) 0.01 estimate D2E/DX2 ! ! D7 D(6,2,5,1) -116.5508 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 116.544 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 0.01 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 116.5393 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -116.5456 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 -6.547619 1.746032 0.000000 2 13 0 -5.004433 3.289222 0.000000 3 17 0 -7.461104 0.831933 1.829636 4 17 0 -7.461764 0.831646 -1.829163 5 17 0 -6.547662 3.289219 -0.000270 6 17 0 -4.090802 4.203670 1.829389 7 35 0 -4.029235 4.264049 -1.952127 8 35 0 -5.004372 1.746032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.926967 0.000000 4 Cl 2.240000 3.927339 3.658799 0.000000 5 Cl 1.543187 1.543229 3.197059 3.196888 0.000000 6 Cl 3.927162 2.240000 4.767341 6.009903 3.196879 7 Br 4.061215 2.390000 6.152957 4.855798 3.332044 8 Br 1.543247 1.543190 3.196667 3.196985 2.182469 6 7 8 6 Cl 0.000000 7 Br 3.782499 0.000000 8 Br 3.197070 3.331982 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 -3.173899 1.110787 -0.175638 4 17 0 -2.022020 -2.361501 -0.119079 5 17 0 -0.320784 0.112482 -1.216939 6 17 0 1.350379 2.612999 -0.133121 7 35 0 2.623366 -0.948343 -0.072759 8 35 0 -0.350393 0.138654 0.965172 --------------------------------------------------------------------- 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 2081.4539483874 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 0.00000 0.00000 0.00000 0.00079 -0.00058 40 2S -0.00001 0.00003 0.00001 0.00001 -0.00001 41 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 42 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 44 3S -0.00006 0.00006 0.00003 -0.00002 0.00001 45 3PX 0.00003 0.00002 -0.00001 0.00001 -0.00001 46 3PY 0.00004 -0.00001 0.00001 0.00000 0.00000 47 3PZ 0.00004 0.00000 0.00001 0.00000 0.00000 48 4S -0.00007 -0.00061 -0.00009 -0.00003 -0.00001 49 4PX -0.00004 -0.00013 -0.00005 -0.00003 0.00002 50 4PY -0.00018 0.00004 0.00003 -0.00002 0.00001 51 4PZ -0.00007 -0.00001 -0.00001 0.00000 0.00000 52 5XX 0.00007 0.00007 -0.00001 0.00001 0.00000 53 5YY -0.00002 0.00007 0.00001 0.00001 -0.00001 54 5ZZ -0.00001 0.00005 0.00001 0.00002 -0.00001 55 5XY -0.00005 0.00000 0.00002 0.00000 0.00000 56 5XZ 0.00006 0.00000 0.00001 0.00000 0.00000 57 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00000 0.99600 -0.00103 59 2S -0.00001 -0.00002 0.00001 0.01515 -0.00002 60 2PX -0.00001 -0.00001 0.00000 0.00001 0.00000 61 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S -0.00007 -0.00004 0.00003 -0.02105 0.00002 64 3PX 0.00005 0.00007 0.00000 -0.00002 0.00000 65 3PY -0.00001 0.00000 -0.00001 -0.00005 0.00000 66 3PZ 0.00004 0.00000 0.00001 0.00000 0.00000 67 4S -0.00003 0.00044 -0.00009 0.00183 0.00005 68 4PX -0.00014 -0.00013 -0.00002 0.00002 0.00001 69 4PY 0.00013 0.00001 -0.00005 0.00007 0.00001 70 4PZ -0.00008 -0.00001 -0.00001 0.00000 0.00000 71 5XX -0.00001 -0.00004 0.00001 0.00753 -0.00001 72 5YY 0.00005 -0.00003 -0.00001 0.00751 -0.00001 73 5ZZ -0.00002 -0.00001 0.00001 0.00753 -0.00001 74 5XY 0.00006 0.00000 -0.00002 -0.00001 0.00000 75 5XZ 0.00004 0.00000 0.00000 0.00000 0.00000 76 5YZ 0.00004 0.00000 0.00001 0.00000 0.00000 77 5 Cl 1S 0.00001 0.00000 0.99597 0.00000 0.00000 78 2S 0.00006 -0.00001 0.01529 0.00001 0.00001 79 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 81 2PZ 0.00008 0.00001 -0.00002 0.00000 0.00000 82 3S 0.00065 -0.00002 -0.02127 0.00002 0.00002 83 3PX -0.00001 -0.00004 0.00000 -0.00002 0.00002 84 3PY -0.00001 -0.00005 0.00000 0.00000 0.00000 85 3PZ -0.00032 -0.00004 0.00023 0.00001 0.00001 86 4S -0.00232 0.00005 0.00254 -0.00004 -0.00004 87 4PX -0.00002 -0.00051 -0.00001 0.00002 -0.00003 88 4PY 0.00000 0.00022 0.00000 0.00000 0.00000 89 4PZ -0.00056 0.00048 0.00023 -0.00005 -0.00005 90 5XX 0.00003 0.00000 0.00772 0.00001 0.00001 91 5YY 0.00005 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0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.53777 157 9PX 0.00000 0.90382 158 9PY 0.00000 0.00000 0.85464 159 9PZ -0.17127 0.00000 0.00000 1.01670 160 10PX 0.00000 0.27742 0.00000 0.00000 0.20423 161 10PY 0.00000 0.00000 0.29225 0.00000 0.00000 162 10PZ -0.03032 0.00000 0.00000 0.36823 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.24852 162 10PZ 0.00000 0.36561 163 11XX 0.00000 0.00000 2.74743 164 11YY 0.00000 0.00000 -0.07208 2.75643 165 11ZZ 0.00000 0.00000 -0.07285 -0.07186 2.75333 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.06804 0.01867 0.01730 170 12YY 0.00000 0.00000 0.01820 0.07186 0.01726 171 12ZZ 0.00000 0.00000 0.01711 0.01834 0.06637 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.97901 167 11XZ 0.00000 1.97562 168 11YZ 0.00000 0.00000 1.98045 169 12XX 0.00000 0.00000 0.00000 0.13021 170 12YY 0.00000 0.00000 0.00000 0.04133 0.13090 171 12ZZ 0.00000 0.00000 0.00000 0.03925 0.04029 172 12XY 0.00969 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.01198 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00958 0.00000 0.00000 171 172 173 174 171 12ZZ 0.16960 172 12XY 0.00000 0.00451 173 12XZ 0.00000 0.00000 0.02199 174 12YZ 0.00000 0.00000 0.00000 0.01540 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 1.99865 40 2S 1.98850 41 2PX 1.99055 42 2PY 1.99108 43 2PZ 1.99175 44 3S 1.45555 45 3PX 1.16233 46 3PY 1.20702 47 3PZ 1.25608 48 4S 0.55788 49 4PX 0.49151 50 4PY 0.56096 51 4PZ 0.66145 52 5XX -0.00853 53 5YY -0.01586 54 5ZZ -0.02028 55 5XY 0.00408 56 5XZ 0.00109 57 5YZ 0.00041 58 4 Cl 1S 1.99865 59 2S 1.98850 60 2PX 1.99146 61 2PY 1.99016 62 2PZ 1.99175 63 3S 1.45557 64 3PX 1.24847 65 3PY 1.12078 66 3PZ 1.25619 67 4S 0.55790 68 4PX 0.60753 69 4PY 0.44481 70 4PZ 0.66135 71 5XX -0.01964 72 5YY -0.00319 73 5ZZ -0.02028 74 5XY 0.00252 75 5XZ 0.00023 76 5YZ 0.00127 77 5 Cl 1S 1.99864 78 2S 1.98813 79 2PX 1.98967 80 2PY 1.99103 81 2PZ 1.99017 82 3S 1.40917 83 3PX 1.33542 84 3PY 1.33099 85 3PZ 1.37924 86 4S 0.15959 87 4PX 0.09015 88 4PY 0.25695 89 4PZ 0.13637 90 5XX 0.03439 91 5YY -0.01629 92 5ZZ 0.03546 93 5XY 0.00722 94 5XZ 0.01909 95 5YZ 0.02113 96 6 Cl 1S 1.99865 97 2S 1.98850 98 2PX 1.99146 99 2PY 1.99016 100 2PZ 1.99175 101 3S 1.45576 102 3PX 1.24858 103 3PY 1.12052 104 3PZ 1.25614 105 4S 0.55762 106 4PX 0.60509 107 4PY 0.44422 108 4PZ 0.66173 109 5XX -0.01958 110 5YY -0.00322 111 5ZZ -0.02027 112 5XY 0.00255 113 5XZ 0.00023 114 5YZ 0.00126 115 7 Br 1S 2.00284 116 2S 2.19058 117 3S 0.73325 118 4S 1.66340 119 5S 1.18753 120 6S 0.73930 121 7PX 1.99693 122 7PY 1.99709 123 7PZ 1.99728 124 8PX 1.99274 125 8PY 1.99318 126 8PZ 1.99370 127 9PX 0.91091 128 9PY 0.95019 129 9PZ 0.99109 130 10PX 0.72782 131 10PY 0.80559 132 10PZ 0.92078 133 11XX 1.05590 134 11YY 1.05644 135 11ZZ 1.05655 136 11XY 1.99045 137 11XZ 1.99068 138 11YZ 1.99080 139 12XX 0.09203 140 12YY 0.07889 141 12ZZ 0.07051 142 12XY 0.01686 143 12XZ 0.01194 144 12YZ 0.01017 145 8 Br 1S 2.00318 146 2S 2.20033 147 3S 0.72159 148 4S 1.64780 149 5S 1.33976 150 6S 0.03692 151 7PX 1.99629 152 7PY 1.99717 153 7PZ 1.99621 154 8PX 1.99307 155 8PY 1.99368 156 8PZ 1.99348 157 9PX 1.16508 158 9PY 1.11867 159 9PZ 1.21726 160 10PX 0.45475 161 10PY 0.48036 162 10PZ 0.52662 163 11XX 1.05807 164 11YY 1.06121 165 11ZZ 1.05894 166 11XY 1.98847 167 11XZ 1.98588 168 11YZ 1.98862 169 12XX 0.16036 170 12YY 0.12148 171 12ZZ 0.14792 172 12XY 0.02709 173 12XZ 0.03866 174 12YZ 0.04156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.024905 -0.308756 0.394238 0.394523 0.350629 -0.017520 2 Al -0.308756 12.055446 -0.016846 -0.016692 0.345513 0.392948 3 Cl 0.394238 -0.016846 16.977767 -0.021632 -0.023501 -0.000150 4 Cl 0.394523 -0.016692 -0.021632 16.976334 -0.023231 -0.000063 5 Cl 0.350629 0.345513 -0.023501 -0.023231 15.858518 -0.023275 6 Cl -0.017520 0.392948 -0.000150 -0.000063 -0.023275 16.976710 7 Br -0.018846 0.442612 -0.000054 -0.000254 -0.021897 -0.022510 8 Br 0.272585 0.262216 -0.035601 -0.034943 -0.306231 -0.035017 7 8 1 Al -0.018846 0.272585 2 Al 0.442612 0.262216 3 Cl -0.000054 -0.035601 4 Cl -0.000254 -0.034943 5 Cl -0.021897 -0.306231 6 Cl -0.022510 -0.035017 7 Br 34.869639 -0.033264 8 Br -0.033264 34.470719 Mulliken charges: 1 1 Al -0.091758 2 Al -0.156441 3 Cl -0.274221 4 Cl -0.274042 5 Cl 0.843476 6 Cl -0.271123 7 Br -0.215426 8 Br 0.439536 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 -0.274221 4 Cl -0.274042 5 Cl 0.843476 6 Cl -0.271123 7 Br -0.215426 8 Br 0.439536 Electronic spatial extent (au): = 3393.5655 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= -647.2317 XXZZ= -442.9205 YYZZ= -275.9417 XXYZ= 2.6915 YYXZ= -5.4336 ZZXY= -22.0240 N-N= 2.081453948387D+03 E-N=-2.195676104313D+04 KE= 7.438970276120D+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= 7.438970276120D+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 -100.57881 40 Cl 3 S Cor( 2S) 1.99988 -10.17458 41 Cl 3 S Val( 3S) 1.92105 -0.98907 42 Cl 3 S Ryd( 4S) 0.00031 0.69963 43 Cl 3 S Ryd( 5S) 0.00001 4.26133 44 Cl 3 px Cor( 2p) 1.99997 -7.21034 45 Cl 3 px Val( 3p) 1.77588 -0.32826 46 Cl 3 px Ryd( 4p) 0.00087 0.55118 47 Cl 3 py Cor( 2p) 1.99998 -7.20908 48 Cl 3 py Val( 3p) 1.84551 -0.32533 49 Cl 3 py Ryd( 4p) 0.00043 0.54049 50 Cl 3 pz Cor( 2p) 1.99999 -7.20779 51 Cl 3 pz Val( 3p) 1.95088 -0.32710 52 Cl 3 pz Ryd( 4p) 0.00034 0.53564 53 Cl 3 dxy Ryd( 3d) 0.00193 1.00130 54 Cl 3 dxz Ryd( 3d) 0.00069 0.89569 55 Cl 3 dyz Ryd( 3d) 0.00026 0.88452 56 Cl 3 dx2y2 Ryd( 3d) 0.00113 0.91331 57 Cl 3 dz2 Ryd( 3d) 0.00066 0.91800 58 Cl 4 S Cor( 1S) 2.00000 -100.57772 59 Cl 4 S Cor( 2S) 1.99988 -10.17618 60 Cl 4 S Val( 3S) 1.92098 -0.98914 61 Cl 4 S Ryd( 4S) 0.00029 0.70770 62 Cl 4 S Ryd( 5S) 0.00001 4.26124 63 Cl 4 px Cor( 2p) 1.99999 -7.20828 64 Cl 4 px Val( 3p) 1.92664 -0.32584 65 Cl 4 px Ryd( 4p) 0.00033 0.57027 66 Cl 4 py Cor( 2p) 1.99996 -7.21155 67 Cl 4 py Val( 3p) 1.69433 -0.32804 68 Cl 4 py Ryd( 4p) 0.00096 0.52533 69 Cl 4 pz Cor( 2p) 1.99999 -7.20799 70 Cl 4 pz Val( 3p) 1.95091 -0.32726 71 Cl 4 pz Ryd( 4p) 0.00034 0.53586 72 Cl 4 dxy Ryd( 3d) 0.00136 0.93722 73 Cl 4 dxz Ryd( 3d) 0.00014 0.87773 74 Cl 4 dyz Ryd( 3d) 0.00081 0.90185 75 Cl 4 dx2y2 Ryd( 3d) 0.00171 0.97715 76 Cl 4 dz2 Ryd( 3d) 0.00066 0.91795 77 Cl 5 S Cor( 1S) 2.00000 -100.15261 78 Cl 5 S Cor( 2S) 1.99910 -10.35087 79 Cl 5 S Val( 3S) 1.63760 -1.43153 80 Cl 5 S Ryd( 4S) 0.00237 1.10664 81 Cl 5 S Ryd( 5S) 0.00005 4.15123 82 Cl 5 px Cor( 2p) 1.99967 -7.34309 83 Cl 5 px Val( 3p) 1.71915 -0.57228 84 Cl 5 px Ryd( 4p) 0.00244 0.49735 85 Cl 5 py Cor( 2p) 1.99974 -7.34070 86 Cl 5 py Val( 3p) 1.78619 -0.52626 87 Cl 5 py Ryd( 4p) 0.00377 0.44512 88 Cl 5 pz Cor( 2p) 1.99941 -7.34432 89 Cl 5 pz Val( 3p) 1.88746 -0.61108 90 Cl 5 pz Ryd( 4p) 0.00535 0.41987 91 Cl 5 dxy Ryd( 3d) 0.00414 0.78827 92 Cl 5 dxz Ryd( 3d) 0.01906 0.89604 93 Cl 5 dyz Ryd( 3d) 0.01757 0.81134 94 Cl 5 dx2y2 Ryd( 3d) 0.00497 0.76642 95 Cl 5 dz2 Ryd( 3d) 0.02593 0.80497 96 Cl 6 S Cor( 1S) 2.00000 -100.59343 97 Cl 6 S Cor( 2S) 1.99987 -10.15104 98 Cl 6 S Val( 3S) 1.91749 -0.99590 99 Cl 6 S Ryd( 4S) 0.00040 0.70897 100 Cl 6 S Ryd( 5S) 0.00001 4.26384 101 Cl 6 px Cor( 2p) 1.99999 -7.20825 102 Cl 6 px Val( 3p) 1.92556 -0.32570 103 Cl 6 px Ryd( 4p) 0.00033 0.60141 104 Cl 6 py Cor( 2p) 1.99996 -7.21153 105 Cl 6 py Val( 3p) 1.69649 -0.32895 106 Cl 6 py Ryd( 4p) 0.00094 0.52737 107 Cl 6 pz Cor( 2p) 1.99999 -7.20796 108 Cl 6 pz Val( 3p) 1.94968 -0.32702 109 Cl 6 pz Ryd( 4p) 0.00038 0.53632 110 Cl 6 dxy Ryd( 3d) 0.00138 0.93833 111 Cl 6 dxz Ryd( 3d) 0.00014 0.87788 112 Cl 6 dyz Ryd( 3d) 0.00081 0.90148 113 Cl 6 dx2y2 Ryd( 3d) 0.00170 0.97869 114 Cl 6 dz2 Ryd( 3d) 0.00066 0.91781 115 Br 7 S Cor( 1S) 2.00000 -476.55806 116 Br 7 S Cor( 2S) 1.99995 -58.05153 117 Br 7 S Cor( 3S) 1.99980 -18.46543 118 Br 7 S Val( 4S) 1.92450 -0.99952 119 Br 7 S Ryd( 5S) 0.00042 3.00689 120 Br 7 S Ryd( 6S) 0.00012 18.65162 121 Br 7 S Ryd( 8S) 0.00000 40.79218 122 Br 7 S Ryd( 7S) 0.00000 24.06644 123 Br 7 px Cor( 2p) 1.99999 -54.76573 124 Br 7 px Cor( 3p) 1.99995 -8.15158 125 Br 7 px Val( 4p) 1.74195 -0.30414 126 Br 7 px Ryd( 5p) 0.00056 0.79271 127 Br 7 py Cor( 2p) 1.99999 -54.76513 128 Br 7 py Cor( 3p) 1.99997 -8.14997 129 Br 7 py Val( 4p) 1.82086 -0.30117 130 Br 7 py Ryd( 5p) 0.00026 0.68015 131 Br 7 pz Cor( 2p) 2.00000 -54.76442 132 Br 7 pz Cor( 3p) 1.99999 -8.14835 133 Br 7 pz Val( 4p) 1.94406 -0.30415 134 Br 7 pz Ryd( 5p) 0.00019 0.57698 135 Br 7 dxy Cor( 3d) 1.99993 -2.64771 136 Br 7 dxy Ryd( 4d) 0.00224 0.69324 137 Br 7 dxz Cor( 3d) 1.99999 -2.64605 138 Br 7 dxz Ryd( 4d) 0.00150 0.53297 139 Br 7 dyz Cor( 3d) 1.99999 -2.64445 140 Br 7 dyz Ryd( 4d) 0.00057 0.50339 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.64770 142 Br 7 dx2y2 Ryd( 4d) 0.00203 0.57183 143 Br 7 dz2 Cor( 3d) 1.99997 -2.64442 144 Br 7 dz2 Ryd( 4d) 0.00067 0.54862 145 Br 8 S Cor( 1S) 2.00000 -476.41060 146 Br 8 S Cor( 2S) 1.99987 -67.48819 147 Br 8 S Cor( 3S) 1.99836 -8.76983 148 Br 8 S Val( 4S) 1.58379 -1.69626 149 Br 8 S Ryd( 5S) 0.00070 2.44655 150 Br 8 S Ryd( 6S) 0.00046 2.62683 151 Br 8 S Ryd( 7S) 0.00001 36.99671 152 Br 8 S Ryd( 8S) 0.00000 49.40732 153 Br 8 px Cor( 2p) 1.99991 -56.53597 154 Br 8 px Cor( 3p) 1.99928 -6.67722 155 Br 8 px Val( 4p) 1.67055 -0.55875 156 Br 8 px Ryd( 5p) 0.00146 0.72590 157 Br 8 py Cor( 2p) 1.99997 -56.53545 158 Br 8 py Cor( 3p) 1.99938 -6.67103 159 Br 8 py Val( 4p) 1.73048 -0.50680 160 Br 8 py Ryd( 5p) 0.00272 0.52160 161 Br 8 pz Cor( 2p) 1.99989 -56.53558 162 Br 8 pz Cor( 3p) 1.99854 -6.68084 163 Br 8 pz Val( 4p) 1.86226 -0.61019 164 Br 8 pz Ryd( 5p) 0.00284 0.49384 165 Br 8 dxy Cor( 3d) 1.99976 -2.83308 166 Br 8 dxy Ryd( 4d) 0.00497 0.48187 167 Br 8 dxz Cor( 3d) 1.99960 -2.84758 168 Br 8 dxz Ryd( 4d) 0.02325 0.67037 169 Br 8 dyz Cor( 3d) 1.99984 -2.83491 170 Br 8 dyz Ryd( 4d) 0.03044 0.49828 171 Br 8 dx2y2 Cor( 3d) 1.99978 -2.83350 172 Br 8 dx2y2 Ryd( 4d) 0.00565 0.45051 173 Br 8 dz2 Cor( 3d) 1.99971 -2.84139 174 Br 8 dz2 Ryd( 4d) 0.04085 0.49633 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 8 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 -0.49977 9.99982 7.49332 0.00664 17.49977 Cl 4 -0.49930 9.99982 7.49287 0.00661 17.49930 Cl 5 -0.11397 9.99792 7.03040 0.08565 17.11397 Cl 6 -0.49579 9.99982 7.48922 0.00676 17.49579 Br 7 -0.43946 27.99950 7.43137 0.00858 35.43946 Br 8 0.04569 27.99387 6.84708 0.11336 34.95431 ======================================================================= * 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( 1.92)3p( 5.57) Cl 4 [core]3S( 1.92)3p( 5.57) Cl 5 [core]3S( 1.64)3p( 5.39)3d( 0.07)4p( 0.01) Cl 6 [core]3S( 1.92)3p( 5.57) Br 7 [core]4S( 1.92)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.58)4p( 5.26)4d( 0.11)5p( 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) 1.90 162.70882 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 8 -------------------------------------------------------- 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. (1.92027) BD ( 1)Al 1 -Cl 3 ( 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 3 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 2. (1.92037) BD ( 1)Al 1 -Cl 4 ( 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 4 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 3. (1.97165) BD ( 1)Al 1 -Cl 5 ( 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 5 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 4. (1.96330) BD ( 1)Al 1 -Br 8 ( 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 8 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 8 ( 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 8 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 5 ( 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 5 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. (1.97807) BD ( 1)Al 2 -Cl 6 ( 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 6 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 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. (1.96454) BD ( 1)Al 2 -Br 8 ( 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 8 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 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. (1.99988) CR ( 2)Cl 3 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 22. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) 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. (1.99996) 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 -0.0001 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. (1.99909) CR ( 2)Cl 5 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 32. (1.99967) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99974) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 1.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 34. (1.99940) CR ( 5)Cl 5 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 35. (2.00000) CR ( 1)Cl 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 36. (1.99987) CR ( 2)Cl 6 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 37. (1.99999) CR ( 3)Cl 6 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 38. (1.99996) CR ( 4)Cl 6 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 39. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 47. (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 48. (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 49. (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 50. (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 51. (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 52. (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 53. (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 54. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99987) CR ( 2)Br 8 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 56. (1.99834) CR ( 3)Br 8 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 57. (1.99991) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 58. (1.99928) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 59. (1.99997) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 60. (1.99937) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 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 61. (1.99989) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 62. (1.99854) CR ( 9)Br 8 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 63. (1.99975) CR (10)Br 8 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 64. (1.99960) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 65. (1.99983) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 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 66. (1.99978) CR (13)Br 8 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 67. (1.99971) CR (14)Br 8 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 68. (1.99497) LP ( 1)Cl 3 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 69. (1.95225) LP ( 2)Cl 3 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 70. (1.94761) LP ( 3)Cl 3 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 71. (1.99497) LP ( 1)Cl 4 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 72. (1.95238) LP ( 2)Cl 4 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 73. (1.94763) LP ( 3)Cl 4 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 74. (1.93608) LP ( 1)Cl 5 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 75. (1.80830) LP ( 2)Cl 5 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 76. (1.99463) LP ( 1)Cl 6 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 77. (1.95109) LP ( 2)Cl 6 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 78. (1.94601) LP ( 3)Cl 6 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 79. (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 80. (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 81. (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 82. (1.92060) LP ( 1)Br 8 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 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. (0.00047) RY*( 1)Cl 3 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 103. (0.00017) RY*( 2)Cl 3 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 104. (0.00013) RY*( 3)Cl 3 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 105. (0.00007) RY*( 4)Cl 3 s( 37.18%)p 0.45( 16.63%)d 1.24( 46.18%) 106. (0.00002) RY*( 5)Cl 3 s( 5.22%)p 3.05( 15.93%)d15.10( 78.85%) 107. (0.00002) RY*( 6)Cl 3 s( 0.99%)p31.26( 31.08%)d68.32( 67.92%) 108. (0.00002) RY*( 7)Cl 3 s( 1.57%)p57.05( 89.56%)d 5.65( 8.87%) 109. (0.00001) RY*( 8)Cl 3 s( 0.03%)p99.99( 8.26%)d99.99( 91.71%) 110. (0.00000) RY*( 9)Cl 3 s( 94.35%)p 0.03( 2.65%)d 0.03( 3.00%) 111. (0.00000) RY*(10)Cl 3 s( 0.21%)p22.60( 4.79%)d99.99( 95.00%) 112. (0.00046) RY*( 1)Cl 4 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 113. (0.00017) RY*( 2)Cl 4 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 114. (0.00013) RY*( 3)Cl 4 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 115. (0.00006) RY*( 4)Cl 4 s( 42.20%)p 0.45( 19.16%)d 0.92( 38.64%) 116. (0.00002) RY*( 5)Cl 4 s( 1.56%)p58.65( 91.34%)d 4.56( 7.11%) 117. (0.00001) RY*( 6)Cl 4 s( 0.69%)p 6.42( 4.42%)d99.99( 94.89%) 118. (0.00001) RY*( 7)Cl 4 s( 1.57%)p21.72( 34.05%)d41.08( 64.39%) 119. (0.00002) RY*( 8)Cl 4 s( 5.09%)p 3.74( 19.04%)d14.90( 75.86%) 120. (0.00000) RY*( 9)Cl 4 s( 94.11%)p 0.03( 2.44%)d 0.04( 3.45%) 121. (0.00001) RY*(10)Cl 4 s( 0.01%)p 1.00( 1.23%)d80.44( 98.77%) 122. (0.01915) RY*( 1)Cl 5 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 123. (0.00666) RY*( 2)Cl 5 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 124. (0.00301) RY*( 3)Cl 5 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 125. (0.00133) RY*( 4)Cl 5 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 126. (0.00065) RY*( 5)Cl 5 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 127. (0.00062) RY*( 6)Cl 5 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 128. (0.00038) RY*( 7)Cl 5 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 129. (0.00024) RY*( 8)Cl 5 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 130. (0.00010) RY*( 9)Cl 5 s( 24.11%)p 2.23( 53.67%)d 0.92( 22.22%) 131. (0.00003) RY*(10)Cl 5 s( 98.52%)p 0.01( 0.75%)d 0.01( 0.73%) 132. (0.00055) RY*( 1)Cl 6 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 133. (0.00020) RY*( 2)Cl 6 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 134. (0.00016) RY*( 3)Cl 6 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 135. (0.00007) RY*( 4)Cl 6 s( 31.79%)p 0.47( 14.81%)d 1.68( 53.39%) 136. (0.00003) RY*( 5)Cl 6 s( 0.62%)p37.06( 23.04%)d99.99( 76.34%) 137. (0.00002) RY*( 6)Cl 6 s( 1.28%)p68.79( 88.13%)d 8.27( 10.59%) 138. (0.00002) RY*( 7)Cl 6 s( 4.95%)p 4.28( 21.17%)d14.92( 73.88%) 139. (0.00000) RY*( 8)Cl 6 s( 0.04%)p99.99( 8.86%)d99.99( 91.10%) 140. (0.00000) RY*( 9)Cl 6 s( 93.63%)p 0.02( 1.84%)d 0.05( 4.53%) 141. (0.00000) RY*(10)Cl 6 s( 1.06%)p 5.62( 5.95%)d87.88( 93.00%) 142. (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 143. (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 144. (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 145. (0.00008) RY*( 4)Br 7 s( 21.09%)p 0.68( 14.38%)d 3.06( 64.53%) 146. (0.00004) RY*( 5)Br 7 s( 1.64%)p 2.55( 4.18%)d57.42( 94.18%) 147. (0.00005) RY*( 6)Br 7 s( 5.45%)p13.54( 73.74%)d 3.82( 20.81%) 148. (0.00003) RY*( 7)Br 7 s( 0.36%)p 1.53( 0.55%)d99.99( 99.10%) 149. (0.00003) RY*( 8)Br 7 s( 1.08%)p90.30( 97.87%)d 0.97( 1.05%) 150. (0.00002) RY*( 9)Br 7 s( 25.53%)p 0.73( 18.71%)d 2.18( 55.76%) 151. (0.00000) RY*(10)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.03%) 152. (0.00001) RY*(11)Br 7 s( 28.60%)p 0.29( 8.41%)d 2.20( 62.99%) 153. (0.00000) RY*(12)Br 7 s( 99.06%)p 0.01( 0.54%)d 0.00( 0.40%) 154. (0.02143) RY*( 1)Br 8 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 155. (0.00705) RY*( 2)Br 8 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 156. (0.00377) RY*( 3)Br 8 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 157. (0.00287) RY*( 4)Br 8 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 158. (0.00116) RY*( 5)Br 8 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 159. (0.00106) RY*( 6)Br 8 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 160. (0.00045) RY*( 7)Br 8 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 161. (0.00036) RY*( 8)Br 8 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 162. (0.00021) RY*( 9)Br 8 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 163. (0.00003) RY*(10)Br 8 s( 83.64%)p 0.18( 15.16%)d 0.01( 1.20%) 164. (0.00000) RY*(11)Br 8 s( 99.41%)p 0.01( 0.51%)d 0.00( 0.07%) 165. (0.00000) RY*(12)Br 8 s( 99.83%)p 0.00( 0.16%)d 0.00( 0.02%) 166. (0.08737) BD*( 1)Al 1 -Cl 3 ( 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 3 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 167. (0.08669) BD*( 1)Al 1 -Cl 4 ( 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 4 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 168. (0.09692) BD*( 1)Al 1 -Cl 5 ( 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 5 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 169. (0.08964) BD*( 1)Al 1 -Br 8 ( 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 8 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 8 ( 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 8 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 5 ( 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 5 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. (0.13858) BD*( 1)Al 2 -Cl 6 ( 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 6 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 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. (0.09577) BD*( 1)Al 2 -Br 8 ( 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 8 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 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 91.0 143.6 92.7 151.8 8.4 89.8 322.3 1.6 2. BD ( 1)Al 1 -Cl 4 89.6 253.1 91.4 245.0 8.3 91.3 74.4 1.5 3. BD ( 1)Al 1 -Cl 5 134.5 17.5 144.5 17.2 10.1 71.8 197.9 26.3 4. BD ( 1)Al 1 -Br 8 44.5 19.3 32.6 19.8 11.9 108.2 198.6 27.3 5. BD ( 2)Al 1 -Br 8 44.5 19.3 90.9 108.5 90.1 90.8 108.3 90.1 6. BD ( 1)Al 2 -Cl 5 135.5 199.3 145.5 199.9 10.0 71.8 18.5 27.3 7. BD ( 1)Al 2 -Cl 6 90.4 73.1 91.8 71.6 2.1 90.4 254.5 1.6 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 -Br 8 45.5 197.5 33.5 197.2 12.0 105.9 18.1 28.6 69. LP ( 2)Cl 3 -- -- 13.9 54.6 -- -- -- -- 70. LP ( 3)Cl 3 -- -- 76.1 231.9 -- -- -- -- 72. LP ( 2)Cl 4 -- -- 12.5 348.5 -- -- -- -- 73. LP ( 3)Cl 4 -- -- 77.5 164.4 -- -- -- -- 74. LP ( 1)Cl 5 -- -- 179.0 272.0 -- -- -- -- 75. LP ( 2)Cl 5 -- -- 91.0 108.2 -- -- -- -- 77. LP ( 2)Cl 6 -- -- 14.1 164.3 -- -- -- -- 78. LP ( 3)Cl 6 -- -- 75.9 344.7 -- -- -- -- 80. LP ( 2)Br 7 -- -- 13.6 225.9 -- -- -- -- 81. LP ( 3)Br 7 -- -- 76.5 52.5 -- -- -- -- 82. LP ( 1)Br 8 -- -- 1.7 168.6 -- -- -- -- 170. BD*( 2)Al 1 -Br 8 44.5 19.3 90.9 108.5 90.1 90.8 108.3 90.1 171. BD*( 1)Al 2 -Cl 5 135.5 199.3 145.5 199.9 10.0 71.8 18.5 27.3 172. BD*( 1)Al 2 -Cl 6 90.4 73.1 91.8 71.6 2.1 90.4 254.5 1.6 173. BD*( 1)Al 2 -Br 7 89.0 323.6 90.5 325.8 2.7 91.9 142.2 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 / 83. RY*( 1)Al 1 0.58 1.28 0.025 1. BD ( 1)Al 1 -Cl 3 /155. RY*( 2)Br 8 0.54 0.90 0.020 1. BD ( 1)Al 1 -Cl 3 /159. RY*( 6)Br 8 0.74 1.18 0.027 1. BD ( 1)Al 1 -Cl 3 /166. BD*( 1)Al 1 -Cl 3 0.85 0.75 0.023 1. BD ( 1)Al 1 -Cl 3 /167. BD*( 1)Al 1 -Cl 4 10.83 0.75 0.080 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 5 1.71 0.84 0.034 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Br 8 1.71 0.81 0.033 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 2)Al 1 -Br 8 35.36 0.83 0.157 1. BD ( 1)Al 1 -Cl 3 /171. BD*( 1)Al 2 -Cl 5 0.84 0.82 0.024 1. BD ( 1)Al 1 -Cl 3 /174. BD*( 1)Al 2 -Br 8 0.97 0.79 0.025 2. BD ( 1)Al 1 -Cl 4 / 83. RY*( 1)Al 1 0.57 1.28 0.025 2. BD ( 1)Al 1 -Cl 4 /127. RY*( 6)Cl 5 0.51 1.32 0.024 2. BD ( 1)Al 1 -Cl 4 /155. RY*( 2)Br 8 0.50 0.90 0.019 2. BD ( 1)Al 1 -Cl 4 /159. RY*( 6)Br 8 0.82 1.18 0.028 2. BD ( 1)Al 1 -Cl 4 /166. BD*( 1)Al 1 -Cl 3 10.86 0.75 0.081 2. BD ( 1)Al 1 -Cl 4 /167. BD*( 1)Al 1 -Cl 4 0.86 0.75 0.023 2. BD ( 1)Al 1 -Cl 4 /168. BD*( 1)Al 1 -Cl 5 1.71 0.84 0.034 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Br 8 1.69 0.81 0.033 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 2)Al 1 -Br 8 35.27 0.83 0.156 2. BD ( 1)Al 1 -Cl 4 /171. BD*( 1)Al 2 -Cl 5 0.86 0.82 0.024 2. BD ( 1)Al 1 -Cl 4 /174. BD*( 1)Al 2 -Br 8 0.99 0.79 0.025 3. BD ( 1)Al 1 -Cl 5 / 85. RY*( 3)Al 1 1.57 1.94 0.049 3. BD ( 1)Al 1 -Cl 5 / 94. RY*( 3)Al 2 2.12 1.90 0.057 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 5 1.77 1.53 0.047 3. BD ( 1)Al 1 -Cl 5 /169. BD*( 1)Al 1 -Br 8 1.37 1.50 0.041 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 5 9.13 1.51 0.107 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 3.11 1.33 0.059 3. BD ( 1)Al 1 -Cl 5 /173. BD*( 1)Al 2 -Br 7 3.30 1.30 0.060 3. BD ( 1)Al 1 -Cl 5 /174. BD*( 1)Al 2 -Br 8 5.97 1.48 0.085 4. BD ( 1)Al 1 -Br 8 / 85. RY*( 3)Al 1 0.65 2.12 0.033 4. BD ( 1)Al 1 -Br 8 / 86. RY*( 4)Al 1 1.02 2.36 0.044 4. BD ( 1)Al 1 -Br 8 / 94. RY*( 3)Al 2 0.90 2.08 0.039 4. BD ( 1)Al 1 -Br 8 / 96. RY*( 5)Al 2 1.50 2.32 0.053 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 5 3.19 1.71 0.067 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Br 8 2.37 1.68 0.057 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 10.74 1.69 0.122 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 4.57 1.51 0.076 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 4.82 1.48 0.077 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 10.05 1.66 0.117 5. BD ( 2)Al 1 -Br 8 / 92. RY*( 1)Al 2 9.19 1.05 0.090 5. BD ( 2)Al 1 -Br 8 / 95. RY*( 4)Al 2 3.25 1.03 0.053 5. BD ( 2)Al 1 -Br 8 /123. RY*( 2)Cl 5 1.37 0.95 0.033 5. BD ( 2)Al 1 -Br 8 /155. RY*( 2)Br 8 0.91 0.88 0.026 5. BD ( 2)Al 1 -Br 8 /156. RY*( 3)Br 8 1.09 1.07 0.032 5. BD ( 2)Al 1 -Br 8 /166. BD*( 1)Al 1 -Cl 3 12.81 0.73 0.088 5. BD ( 2)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 4 12.86 0.73 0.088 5. BD ( 2)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 22.18 0.62 0.105 5. BD ( 2)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 21.80 0.59 0.102 6. BD ( 1)Al 2 -Cl 5 / 85. RY*( 3)Al 1 2.13 1.95 0.058 6. BD ( 1)Al 2 -Cl 5 / 94. RY*( 3)Al 2 1.51 1.91 0.048 6. BD ( 1)Al 2 -Cl 5 /166. BD*( 1)Al 1 -Cl 3 3.18 1.45 0.062 6. BD ( 1)Al 2 -Cl 5 /167. BD*( 1)Al 1 -Cl 4 3.10 1.45 0.061 6. BD ( 1)Al 2 -Cl 5 /168. BD*( 1)Al 1 -Cl 5 9.33 1.54 0.109 6. BD ( 1)Al 2 -Cl 5 /169. BD*( 1)Al 1 -Br 8 5.58 1.51 0.083 6. BD ( 1)Al 2 -Cl 5 /171. BD*( 1)Al 2 -Cl 5 1.74 1.53 0.047 6. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 1.41 1.49 0.042 7. BD ( 1)Al 2 -Cl 6 / 93. RY*( 2)Al 2 0.75 1.36 0.028 7. BD ( 1)Al 2 -Cl 6 /168. BD*( 1)Al 1 -Cl 5 0.63 0.88 0.021 7. BD ( 1)Al 2 -Cl 6 /169. BD*( 1)Al 1 -Br 8 0.76 0.85 0.023 7. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 1.75 0.86 0.035 7. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 0.60 0.65 0.018 7. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.70 0.83 0.034 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 /122. RY*( 1)Cl 5 0.53 1.15 0.022 8. BD ( 1)Al 2 -Br 7 /168. BD*( 1)Al 1 -Cl 5 0.78 0.83 0.023 8. BD ( 1)Al 2 -Br 7 /169. BD*( 1)Al 1 -Br 8 0.95 0.80 0.025 8. BD ( 1)Al 2 -Br 7 /171. BD*( 1)Al 2 -Cl 5 1.84 0.81 0.035 8. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.64 0.63 0.018 8. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 1.72 0.78 0.033 9. BD ( 1)Al 2 -Br 8 / 85. RY*( 3)Al 1 0.95 2.14 0.040 9. BD ( 1)Al 2 -Br 8 / 86. RY*( 4)Al 1 1.36 2.38 0.051 9. BD ( 1)Al 2 -Br 8 / 94. RY*( 3)Al 2 0.57 2.10 0.031 9. BD ( 1)Al 2 -Br 8 / 96. RY*( 5)Al 2 1.13 2.34 0.046 9. BD ( 1)Al 2 -Br 8 /166. BD*( 1)Al 1 -Cl 3 4.63 1.64 0.079 9. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 4 4.57 1.64 0.078 9. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 5 9.95 1.73 0.119 9. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Br 8 10.38 1.70 0.120 9. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 3.30 1.71 0.068 9. BD ( 1)Al 2 -Br 8 /174. BD*( 1)Al 2 -Br 8 2.21 1.68 0.055 10. CR ( 1)Al 1 /166. BD*( 1)Al 1 -Cl 3 0.56 55.69 0.162 10. CR ( 1)Al 1 /167. BD*( 1)Al 1 -Cl 4 0.56 55.69 0.162 10. CR ( 1)Al 1 /171. BD*( 1)Al 2 -Cl 5 0.86 55.76 0.200 10. CR ( 1)Al 1 /174. BD*( 1)Al 2 -Br 8 0.84 55.73 0.198 11. CR ( 2)Al 1 /166. BD*( 1)Al 1 -Cl 3 5.15 5.02 0.147 11. CR ( 2)Al 1 /167. BD*( 1)Al 1 -Cl 4 5.15 5.02 0.146 11. CR ( 2)Al 1 /169. BD*( 1)Al 1 -Br 8 1.93 5.08 0.090 11. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 5 4.89 5.09 0.144 11. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 5.22 5.06 0.148 12. CR ( 3)Al 1 /166. BD*( 1)Al 1 -Cl 3 1.05 3.05 0.052 12. CR ( 3)Al 1 /167. BD*( 1)Al 1 -Cl 4 0.56 3.05 0.038 12. CR ( 3)Al 1 /168. BD*( 1)Al 1 -Cl 5 0.60 3.14 0.040 12. CR ( 3)Al 1 /169. BD*( 1)Al 1 -Br 8 1.20 3.10 0.056 13. CR ( 4)Al 1 /167. BD*( 1)Al 1 -Cl 4 0.51 3.04 0.036 13. CR ( 4)Al 1 /170. BD*( 2)Al 1 -Br 8 1.87 3.12 0.071 14. CR ( 5)Al 1 /171. BD*( 1)Al 2 -Cl 5 0.59 3.12 0.039 14. CR ( 5)Al 1 /174. BD*( 1)Al 2 -Br 8 0.54 3.08 0.037 15. CR ( 1)Al 2 /168. BD*( 1)Al 1 -Cl 5 0.77 55.79 0.190 15. CR ( 1)Al 2 /169. BD*( 1)Al 1 -Br 8 0.75 55.76 0.187 16. CR ( 2)Al 2 /168. BD*( 1)Al 1 -Cl 5 4.36 5.11 0.136 16. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Br 8 4.63 5.07 0.140 16. CR ( 2)Al 2 /172. BD*( 1)Al 2 -Cl 6 4.41 4.90 0.136 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 -Br 8 1.68 5.05 0.084 17. CR ( 3)Al 2 /171. BD*( 1)Al 2 -Cl 5 0.56 3.12 0.038 17. CR ( 3)Al 2 /173. BD*( 1)Al 2 -Br 7 1.23 2.91 0.055 17. CR ( 3)Al 2 /174. BD*( 1)Al 2 -Br 8 1.19 3.08 0.055 18. CR ( 4)Al 2 /172. BD*( 1)Al 2 -Cl 6 1.18 2.93 0.054 19. CR ( 5)Al 2 /168. BD*( 1)Al 1 -Cl 5 0.59 3.13 0.039 19. CR ( 5)Al 2 /169. BD*( 1)Al 1 -Br 8 0.52 3.10 0.037 21. CR ( 2)Cl 3 /170. BD*( 2)Al 1 -Br 8 2.86 10.45 0.161 26. CR ( 2)Cl 4 /170. BD*( 2)Al 1 -Br 8 2.85 10.45 0.161 31. CR ( 2)Cl 5 / 83. RY*( 1)Al 1 0.74 11.08 0.081 31. CR ( 2)Cl 5 / 85. RY*( 3)Al 1 2.43 11.05 0.147 31. CR ( 2)Cl 5 / 93. RY*( 2)Al 2 1.04 11.12 0.096 31. CR ( 2)Cl 5 / 94. RY*( 3)Al 2 2.20 11.01 0.140 31. CR ( 2)Cl 5 /125. RY*( 4)Cl 5 1.52 11.03 0.116 31. CR ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 5 1.45 10.64 0.114 31. CR ( 2)Cl 5 /169. BD*( 1)Al 1 -Br 8 0.92 10.61 0.090 31. CR ( 2)Cl 5 /171. BD*( 1)Al 2 -Cl 5 1.30 10.62 0.108 31. CR ( 2)Cl 5 /174. BD*( 1)Al 2 -Br 8 0.94 10.59 0.091 34. CR ( 5)Cl 5 /168. BD*( 1)Al 1 -Cl 5 0.56 7.63 0.060 34. CR ( 5)Cl 5 /171. BD*( 1)Al 2 -Cl 5 0.54 7.61 0.059 41. CR ( 2)Br 7 / 97. RY*( 6)Al 2 0.83 58.21 0.196 41. CR ( 2)Br 7 /100. RY*( 9)Al 2 0.75 58.62 0.187 42. CR ( 3)Br 7 /100. RY*( 9)Al 2 0.79 19.04 0.110 55. CR ( 2)Br 8 / 86. RY*( 4)Al 1 0.52 68.42 0.168 55. CR ( 2)Br 8 / 88. RY*( 6)Al 1 1.13 68.05 0.247 55. CR ( 2)Br 8 / 96. RY*( 5)Al 2 0.62 68.38 0.184 55. CR ( 2)Br 8 / 98. RY*( 7)Al 2 1.21 68.05 0.257 55. CR ( 2)Br 8 /157. RY*( 4)Br 8 0.61 68.32 0.182 55. CR ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 5 1.10 67.77 0.250 55. CR ( 2)Br 8 /169. BD*( 1)Al 1 -Br 8 0.97 67.74 0.234 55. CR ( 2)Br 8 /171. BD*( 1)Al 2 -Cl 5 1.16 67.76 0.257 55. CR ( 2)Br 8 /174. BD*( 1)Al 2 -Br 8 0.93 67.72 0.230 56. CR ( 3)Br 8 / 85. RY*( 3)Al 1 0.72 9.47 0.074 56. CR ( 3)Br 8 / 86. RY*( 4)Al 1 1.85 9.71 0.120 56. CR ( 3)Br 8 / 94. RY*( 3)Al 2 0.54 9.43 0.064 56. CR ( 3)Br 8 / 96. RY*( 5)Al 2 1.95 9.67 0.123 56. CR ( 3)Br 8 /157. RY*( 4)Br 8 2.35 9.60 0.134 56. CR ( 3)Br 8 /166. BD*( 1)Al 1 -Cl 3 1.09 8.97 0.090 56. CR ( 3)Br 8 /167. BD*( 1)Al 1 -Cl 4 1.07 8.97 0.089 56. CR ( 3)Br 8 /168. BD*( 1)Al 1 -Cl 5 2.04 9.06 0.124 56. CR ( 3)Br 8 /169. BD*( 1)Al 1 -Br 8 2.52 9.03 0.138 56. CR ( 3)Br 8 /171. BD*( 1)Al 2 -Cl 5 2.11 9.04 0.127 56. CR ( 3)Br 8 /172. BD*( 1)Al 2 -Cl 6 0.96 8.85 0.085 56. CR ( 3)Br 8 /173. BD*( 1)Al 2 -Br 7 1.02 8.83 0.088 56. CR ( 3)Br 8 /174. BD*( 1)Al 2 -Br 8 2.13 9.01 0.127 57. CR ( 4)Br 8 / 86. RY*( 4)Al 1 0.75 57.47 0.186 57. CR ( 4)Br 8 / 96. RY*( 5)Al 2 0.81 57.43 0.193 57. CR ( 4)Br 8 /160. RY*( 7)Br 8 0.51 57.80 0.153 60. CR ( 7)Br 8 /167. BD*( 1)Al 1 -Cl 4 0.66 6.86 0.061 60. CR ( 7)Br 8 /172. BD*( 1)Al 2 -Cl 6 0.90 6.75 0.072 60. CR ( 7)Br 8 /173. BD*( 1)Al 2 -Br 7 0.51 6.72 0.054 61. CR ( 8)Br 8 /161. RY*( 8)Br 8 1.38 58.08 0.253 62. CR ( 9)Br 8 /168. BD*( 1)Al 1 -Cl 5 1.33 6.96 0.088 62. CR ( 9)Br 8 /169. BD*( 1)Al 1 -Br 8 1.63 6.93 0.097 62. CR ( 9)Br 8 /171. BD*( 1)Al 2 -Cl 5 1.29 6.95 0.087 62. CR ( 9)Br 8 /174. BD*( 1)Al 2 -Br 8 1.53 6.91 0.094 68. LP ( 1)Cl 3 /170. BD*( 2)Al 1 -Br 8 4.64 1.15 0.068 69. LP ( 2)Cl 3 / 84. RY*( 2)Al 1 0.87 0.80 0.024 69. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 5 2.65 0.61 0.036 69. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Br 8 5.38 0.58 0.050 70. LP ( 3)Cl 3 / 83. RY*( 1)Al 1 0.66 1.05 0.024 70. LP ( 3)Cl 3 /167. BD*( 1)Al 1 -Cl 4 3.24 0.52 0.037 70. LP ( 3)Cl 3 /168. BD*( 1)Al 1 -Cl 5 3.48 0.61 0.042 70. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Br 8 0.70 0.58 0.018 70. LP ( 3)Cl 3 /170. BD*( 2)Al 1 -Br 8 1.34 0.60 0.026 71. LP ( 1)Cl 4 /170. BD*( 2)Al 1 -Br 8 4.63 1.15 0.068 72. LP ( 2)Cl 4 / 84. RY*( 2)Al 1 0.85 0.80 0.024 72. LP ( 2)Cl 4 /168. BD*( 1)Al 1 -Cl 5 2.69 0.61 0.037 72. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Br 8 5.36 0.58 0.050 73. LP ( 3)Cl 4 / 83. RY*( 1)Al 1 0.61 1.05 0.023 73. LP ( 3)Cl 4 /166. BD*( 1)Al 1 -Cl 3 3.25 0.52 0.037 73. LP ( 3)Cl 4 /168. BD*( 1)Al 1 -Cl 5 3.43 0.61 0.041 73. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Br 8 0.73 0.58 0.018 73. LP ( 3)Cl 4 /170. BD*( 2)Al 1 -Br 8 1.33 0.60 0.026 74. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 6.04 1.42 0.083 74. LP ( 1)Cl 5 / 93. RY*( 2)Al 2 6.00 1.45 0.084 74. LP ( 1)Cl 5 /122. RY*( 1)Cl 5 1.47 1.29 0.039 74. LP ( 1)Cl 5 /154. RY*( 1)Br 8 2.17 1.14 0.045 74. LP ( 1)Cl 5 /166. BD*( 1)Al 1 -Cl 3 0.90 0.88 0.025 74. LP ( 1)Cl 5 /167. BD*( 1)Al 1 -Cl 4 0.93 0.88 0.026 74. LP ( 1)Cl 5 /169. BD*( 1)Al 1 -Br 8 4.38 0.94 0.058 74. LP ( 1)Cl 5 /171. BD*( 1)Al 2 -Cl 5 0.52 0.95 0.020 74. LP ( 1)Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.88 0.77 0.024 74. LP ( 1)Cl 5 /173. BD*( 1)Al 2 -Br 7 0.90 0.74 0.024 74. LP ( 1)Cl 5 /174. BD*( 1)Al 2 -Br 8 4.13 0.92 0.055 75. LP ( 2)Cl 5 / 84. RY*( 2)Al 1 8.53 1.00 0.086 75. LP ( 2)Cl 5 / 92. RY*( 1)Al 2 8.64 1.04 0.088 75. LP ( 2)Cl 5 / 95. RY*( 4)Al 2 3.19 1.01 0.053 75. LP ( 2)Cl 5 /123. RY*( 2)Cl 5 2.82 0.93 0.048 75. LP ( 2)Cl 5 /127. RY*( 6)Cl 5 1.46 1.29 0.041 75. LP ( 2)Cl 5 /166. BD*( 1)Al 1 -Cl 3 5.91 0.72 0.060 75. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 4 5.98 0.72 0.060 75. LP ( 2)Cl 5 /170. BD*( 2)Al 1 -Br 8 23.90 0.80 0.124 75. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 18.40 0.60 0.095 75. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 18.14 0.57 0.092 77. LP ( 2)Cl 6 / 95. RY*( 4)Al 2 1.18 0.82 0.028 77. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 2.82 0.59 0.037 77. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 5.59 0.56 0.051 78. LP ( 3)Cl 6 / 93. RY*( 2)Al 2 0.68 1.09 0.024 78. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 5 3.55 0.59 0.041 78. LP ( 3)Cl 6 /173. BD*( 1)Al 2 -Br 7 5.90 0.38 0.043 78. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 0.77 0.56 0.019 80. LP ( 2)Br 7 / 95. RY*( 4)Al 2 1.04 0.80 0.026 80. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 2.71 0.57 0.036 80. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Br 8 5.59 0.54 0.049 81. LP ( 3)Br 7 / 93. RY*( 2)Al 2 0.59 1.07 0.023 81. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 5 3.59 0.57 0.041 81. LP ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 6 5.65 0.38 0.042 81. LP ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 0.78 0.53 0.018 82. LP ( 1)Br 8 / 83. RY*( 1)Al 1 3.90 1.44 0.068 82. LP ( 1)Br 8 / 86. RY*( 4)Al 1 0.50 1.65 0.026 82. LP ( 1)Br 8 / 93. RY*( 2)Al 2 3.30 1.48 0.063 82. LP ( 1)Br 8 / 94. RY*( 3)Al 2 0.83 1.37 0.031 82. LP ( 1)Br 8 / 96. RY*( 5)Al 2 0.58 1.61 0.028 82. LP ( 1)Br 8 /122. RY*( 1)Cl 5 2.07 1.32 0.047 82. LP ( 1)Br 8 /154. RY*( 1)Br 8 0.83 1.16 0.028 82. LP ( 1)Br 8 /157. RY*( 4)Br 8 1.03 1.54 0.036 82. LP ( 1)Br 8 /168. BD*( 1)Al 1 -Cl 5 5.45 1.00 0.066 82. LP ( 1)Br 8 /171. BD*( 1)Al 2 -Cl 5 4.97 0.98 0.063 170. BD*( 2)Al 1 -Br 8 / 84. RY*( 2)Al 1 1.06 0.20 0.041 170. BD*( 2)Al 1 -Br 8 / 95. RY*( 4)Al 2 0.67 0.21 0.035 170. BD*( 2)Al 1 -Br 8 /113. RY*( 2)Cl 4 0.53 0.45 0.047 170. BD*( 2)Al 1 -Br 8 /123. RY*( 2)Cl 5 11.76 0.13 0.117 170. BD*( 2)Al 1 -Br 8 /124. RY*( 3)Cl 5 0.81 0.54 0.063 170. BD*( 2)Al 1 -Br 8 /126. RY*( 5)Cl 5 0.99 0.11 0.032 170. BD*( 2)Al 1 -Br 8 /127. RY*( 6)Cl 5 1.63 0.49 0.086 170. BD*( 2)Al 1 -Br 8 /155. RY*( 2)Br 8 54.04 0.07 0.180 170. BD*( 2)Al 1 -Br 8 /156. RY*( 3)Br 8 8.80 0.25 0.142 170. BD*( 2)Al 1 -Br 8 /159. RY*( 6)Br 8 2.78 0.35 0.095 171. BD*( 1)Al 2 -Cl 5 / 88. RY*( 6)Al 1 0.50 0.30 0.048 171. BD*( 1)Al 2 -Cl 5 / 89. RY*( 7)Al 1 1.02 0.05 0.029 171. BD*( 1)Al 2 -Cl 5 / 93. RY*( 2)Al 2 6.11 0.50 0.194 171. BD*( 1)Al 2 -Cl 5 / 94. RY*( 3)Al 2 14.40 0.38 0.268 171. BD*( 1)Al 2 -Cl 5 / 96. RY*( 5)Al 2 1.43 0.63 0.112 171. BD*( 1)Al 2 -Cl 5 / 98. RY*( 7)Al 2 1.57 0.29 0.083 171. BD*( 1)Al 2 -Cl 5 /126. RY*( 5)Cl 5 2.95 0.12 0.074 171. BD*( 1)Al 2 -Cl 5 /128. RY*( 7)Cl 5 0.96 0.81 0.110 171. BD*( 1)Al 2 -Cl 5 /146. RY*( 5)Br 7 0.64 0.36 0.059 171. BD*( 1)Al 2 -Cl 5 /154. RY*( 1)Br 8 0.90 0.18 0.046 171. BD*( 1)Al 2 -Cl 5 /157. RY*( 4)Br 8 0.70 0.56 0.077 171. BD*( 1)Al 2 -Cl 5 /158. RY*( 5)Br 8 3.98 0.09 0.074 171. BD*( 1)Al 2 -Cl 5 /168. BD*( 1)Al 1 -Cl 5 33.42 0.02 0.067 172. BD*( 1)Al 2 -Cl 6 / 92. RY*( 1)Al 2 3.33 0.44 0.112 172. BD*( 1)Al 2 -Cl 6 / 93. RY*( 2)Al 2 0.57 0.68 0.062 172. BD*( 1)Al 2 -Cl 6 / 94. RY*( 3)Al 2 1.65 0.57 0.098 172. BD*( 1)Al 2 -Cl 6 / 97. RY*( 6)Al 2 0.83 0.08 0.027 172. BD*( 1)Al 2 -Cl 6 /132. RY*( 1)Cl 6 1.01 0.59 0.083 172. BD*( 1)Al 2 -Cl 6 /138. RY*( 7)Cl 6 0.53 1.09 0.081 172. BD*( 1)Al 2 -Cl 6 /156. RY*( 3)Br 8 0.68 0.45 0.058 172. BD*( 1)Al 2 -Cl 6 /170. BD*( 2)Al 1 -Br 8 0.53 0.20 0.023 172. BD*( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 0.74 0.19 0.030 173. 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 5 0.70 0.21 0.032 173. BD*( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 4.33 0.03 0.025 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.92027 -0.55332 170(g),167(g),168(g),169(g) 174(v),166(g),171(v),159(v) 83(g),155(v) 2. BD ( 1)Al 1 -Cl 4 1.92037 -0.55351 170(g),166(g),168(g),169(g) 174(v),171(v),167(g),159(v) 83(g),127(v) 3. BD ( 1)Al 1 -Cl 5 1.97165 -1.24567 171(g),174(v),173(v),172(v) 94(v),168(g),85(g),169(g) 4. BD ( 1)Al 1 -Br 8 1.96330 -1.42650 171(v),174(g),173(v),172(v) 168(g),169(g),96(v),86(g) 94(v),85(g) 5. BD ( 2)Al 1 -Br 8 1.84989 -0.53904 172(v),173(v),167(g),166(g) 92(v),95(v),123(v),156(g) 155(g) 6. BD ( 1)Al 2 -Cl 5 1.97207 -1.25904 168(g),169(v),166(v),167(v) 85(v),171(g),94(g),174(g) 7. BD ( 1)Al 2 -Cl 6 1.97807 -0.59674 171(g),174(g),169(v),93(g) 168(v),173(g) 8. BD ( 1)Al 2 -Br 7 1.97385 -0.54738 171(g),174(g),169(v),93(g) 168(v),172(g),122(v) 9. BD ( 1)Al 2 -Br 8 1.96454 -1.44612 169(g),168(v),166(v),167(v) 171(g),174(g),86(v),96(g) 85(v),94(g) 10. CR ( 1)Al 1 2.00000 -55.49562 171(v),174(v),167(g),166(g) 11. CR ( 2)Al 1 1.99418 -4.82658 174(v),166(g),167(g),171(v) 169(g),173(r) 12. CR ( 3)Al 1 1.99769 -2.85116 169(g),166(g),168(g),167(g) 13. CR ( 4)Al 1 1.99912 -2.84615 170(g),167(g) 14. CR ( 5)Al 1 1.99889 -2.84867 171(v),174(v),169(g) 15. CR ( 1)Al 2 2.00000 -55.50435 168(v),169(v),172(g) 16. CR ( 2)Al 2 1.99460 -4.82102 169(v),173(g),172(g),168(v) 174(g) 17. CR ( 3)Al 2 1.99774 -2.85221 173(g),174(g),171(g) 18. CR ( 4)Al 2 1.99929 -2.84740 172(g) 19. CR ( 5)Al 2 1.99893 -2.84930 168(v),169(v) 20. CR ( 1)Cl 3 2.00000 -100.57882 21. CR ( 2)Cl 3 1.99988 -10.17488 170(v) 22. CR ( 3)Cl 3 1.99997 -7.21031 23. CR ( 4)Cl 3 1.99998 -7.20907 24. CR ( 5)Cl 3 1.99999 -7.20778 25. CR ( 1)Cl 4 2.00000 -100.57773 26. CR ( 2)Cl 4 1.99988 -10.17648 170(v) 27. CR ( 3)Cl 4 1.99999 -7.20826 28. CR ( 4)Cl 4 1.99996 -7.21153 29. CR ( 5)Cl 4 1.99999 -7.20798 30. CR ( 1)Cl 5 2.00000 -100.15264 31. CR ( 2)Cl 5 1.99909 -10.35356 85(v),94(v),168(g),125(g) 171(g),93(v),174(v),169(v) 83(v) 32. CR ( 3)Cl 5 1.99967 -7.34293 33. CR ( 4)Cl 5 1.99974 -7.34003 34. CR ( 5)Cl 5 1.99940 -7.34387 168(g),171(g),169(v) 35. CR ( 1)Cl 6 2.00000 -100.59344 36. CR ( 2)Cl 6 1.99987 -10.15136 37. CR ( 3)Cl 6 1.99999 -7.20823 38. CR ( 4)Cl 6 1.99996 -7.21150 39. CR ( 5)Cl 6 1.99999 -7.20795 40. CR ( 1)Br 7 2.00000 -476.55806 41. CR ( 2)Br 7 1.99995 -58.05196 97(v),100(v) 42. CR ( 3)Br 7 1.99980 -18.46544 100(v) 43. CR ( 4)Br 7 1.99999 -54.76573 44. CR ( 5)Br 7 1.99995 -8.15154 45. CR ( 6)Br 7 1.99999 -54.76513 46. CR ( 7)Br 7 1.99997 -8.14995 47. CR ( 8)Br 7 2.00000 -54.76441 48. CR ( 9)Br 7 1.99999 -8.14833 49. CR ( 10)Br 7 1.99993 -2.64771 50. CR ( 11)Br 7 1.99999 -2.64605 51. CR ( 12)Br 7 1.99999 -2.64445 52. CR ( 13)Br 7 1.99998 -2.64770 53. CR ( 14)Br 7 1.99997 -2.64442 54. CR ( 1)Br 8 2.00000 -476.41061 55. CR ( 2)Br 8 1.99987 -67.48907 171(v),98(v),168(v),88(v) 169(g),174(g),96(v),157(g) 86(v) 56. CR ( 3)Br 8 1.99834 -8.77388 169(g),157(g),174(g),171(v) 168(v),96(v),86(v),166(v) 167(v),173(v),172(v),85(v) 94(v) 57. CR ( 4)Br 8 1.99991 -56.53594 96(v),86(v),160(g) 58. CR ( 5)Br 8 1.99928 -6.67686 59. CR ( 6)Br 8 1.99997 -56.53536 60. CR ( 7)Br 8 1.99937 -6.67018 172(v),167(v),173(v),170(g) 61. CR ( 8)Br 8 1.99989 -56.53563 161(g) 62. CR ( 9)Br 8 1.99854 -6.67999 169(g),174(g),168(v),171(v) 63. CR ( 10)Br 8 1.99975 -2.83307 64. CR ( 11)Br 8 1.99960 -2.84756 65. CR ( 12)Br 8 1.99983 -2.83492 66. CR ( 13)Br 8 1.99978 -2.83349 67. CR ( 14)Br 8 1.99971 -2.84144 68. LP ( 1)Cl 3 1.99497 -0.87281 170(v) 69. LP ( 2)Cl 3 1.95225 -0.32730 169(v),168(v),84(v),170(v) 70. LP ( 3)Cl 3 1.94761 -0.32513 168(v),167(v),170(v),169(v) 83(v) 71. LP ( 1)Cl 4 1.99497 -0.87298 170(v) 72. LP ( 2)Cl 4 1.95238 -0.32746 169(v),168(v),84(v),170(v) 73. LP ( 3)Cl 4 1.94763 -0.32525 168(v),166(v),170(v),169(v) 83(v) 74. LP ( 1)Cl 5 1.93608 -0.68665 83(v),93(v),169(v),174(v) 154(r),122(g),167(v),173(v) 172(v),166(v),171(g) 75. LP ( 2)Cl 5 1.80830 -0.52051 170(v),172(v),173(v),92(v) 84(v),167(v),166(v),95(v) 123(g),127(g) 76. LP ( 1)Cl 6 1.99463 -0.87408 77. LP ( 2)Cl 6 1.95109 -0.32724 174(v),171(v),95(v) 78. LP ( 3)Cl 6 1.94601 -0.32504 173(v),171(v),174(v),93(v) 79. LP ( 1)Br 7 1.99460 -0.90046 80. LP ( 2)Br 7 1.94683 -0.30423 174(v),171(v),95(v) 81. LP ( 3)Br 7 1.94138 -0.30186 172(v),171(v),174(v),93(v) 82. LP ( 1)Br 8 1.92060 -0.71321 168(v),171(v),83(v),93(v) 122(r),157(g),94(v),154(g) 96(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 0.00047 0.62849 103. RY*( 2)Cl 3 0.00017 0.72938 104. RY*( 3)Cl 3 0.00013 0.60959 105. RY*( 4)Cl 3 0.00007 0.76396 106. RY*( 5)Cl 3 0.00002 1.20726 107. RY*( 6)Cl 3 0.00002 0.82275 108. RY*( 7)Cl 3 0.00002 0.58838 109. RY*( 8)Cl 3 0.00001 0.86731 110. RY*( 9)Cl 3 0.00000 4.12486 111. RY*( 10)Cl 3 0.00000 0.85618 112. RY*( 1)Cl 4 0.00046 0.62588 113. RY*( 2)Cl 4 0.00017 0.72533 114. RY*( 3)Cl 4 0.00013 0.64007 115. RY*( 4)Cl 4 0.00006 0.75462 116. RY*( 5)Cl 4 0.00002 0.57908 117. RY*( 6)Cl 4 0.00001 0.86836 118. RY*( 7)Cl 4 0.00001 0.83266 119. RY*( 8)Cl 4 0.00002 1.19808 120. RY*( 9)Cl 4 0.00000 4.11519 121. RY*( 10)Cl 4 0.00001 0.87010 122. RY*( 1)Cl 5 0.01915 0.60500 123. RY*( 2)Cl 5 0.00666 0.40670 124. RY*( 3)Cl 5 0.00301 0.81579 125. RY*( 4)Cl 5 0.00133 0.68081 126. RY*( 5)Cl 5 0.00065 0.38928 127. RY*( 6)Cl 5 0.00062 0.77026 128. RY*( 7)Cl 5 0.00038 1.08217 129. RY*( 8)Cl 5 0.00024 1.08001 130. RY*( 9)Cl 5 0.00010 0.74233 131. RY*( 10)Cl 5 0.00003 4.12456 132. RY*( 1)Cl 6 0.00055 0.67378 133. RY*( 2)Cl 6 0.00020 0.65780 134. RY*( 3)Cl 6 0.00016 0.62344 135. RY*( 4)Cl 6 0.00007 0.79317 136. RY*( 5)Cl 6 0.00003 0.85297 137. RY*( 6)Cl 6 0.00002 0.61376 138. RY*( 7)Cl 6 0.00002 1.17377 139. RY*( 8)Cl 6 0.00000 0.86926 140. RY*( 9)Cl 6 0.00000 4.10262 141. RY*( 10)Cl 6 0.00000 0.88867 142. RY*( 1)Br 7 0.00052 0.93891 143. RY*( 2)Br 7 0.00010 2.21011 144. RY*( 3)Br 7 0.00011 4.98825 145. RY*( 4)Br 7 0.00008 0.60890 146. RY*( 5)Br 7 0.00004 0.62323 147. RY*( 6)Br 7 0.00005 0.85328 148. RY*( 7)Br 7 0.00003 0.56843 149. RY*( 8)Br 7 0.00003 1.37054 150. RY*( 9)Br 7 0.00002 6.25151 151. RY*( 10)Br 7 0.00000 23.46128 152. RY*( 11)Br 7 0.00001 6.49349 153. RY*( 12)Br 7 0.00000 43.04647 154. RY*( 1)Br 8 0.02143 0.45125 155. RY*( 2)Br 8 0.00705 0.34471 156. RY*( 3)Br 8 0.00377 0.52978 157. RY*( 4)Br 8 0.00287 0.83100 158. RY*( 5)Br 8 0.00116 0.35660 159. RY*( 6)Br 8 0.00106 0.62855 160. RY*( 7)Br 8 0.00045 1.25922 161. RY*( 8)Br 8 0.00036 1.54716 162. RY*( 9)Br 8 0.00021 1.86830 163. RY*( 10)Br 8 0.00003 1.97742 164. RY*( 11)Br 8 0.00000 35.46279 165. RY*( 12)Br 8 0.00000 50.56814 166. BD*( 1)Al 1 -Cl 3 0.08737 0.19495 167. BD*( 1)Al 1 -Cl 4 0.08669 0.19454 168. BD*( 1)Al 1 -Cl 5 0.09692 0.28411 169. BD*( 1)Al 1 -Br 8 0.08964 0.25219 170. BD*( 2)Al 1 -Br 8 0.17100 0.27793 155(g),166(g),167(g),123(v) 156(g),159(g),127(v),126(v) 84(g),124(v),95(v),87(g) 113(v) 171. BD*( 1)Al 2 -Cl 5 0.10335 0.26734 168(g),94(g),169(v),174(g) 93(g),158(v),126(g),98(g) 96(g),89(v),128(g),154(v) 157(v),146(v) 172. BD*( 1)Al 2 -Cl 6 0.13858 0.07994 92(g),173(g),94(g),132(g) 97(g),156(v),138(g) 173. BD*( 1)Al 2 -Br 7 0.13574 0.05414 172(g),92(g),94(g),97(g) 174. BD*( 1)Al 2 -Br 8 0.09577 0.23251 ------------------------------- 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 -0.988466223 -0.720911497 0.000654805 2 13 0.721186240 0.989883490 -0.001295897 3 17 0.009278194 0.011837831 -0.020312647 4 17 0.009445707 0.011977892 0.020360080 5 17 -0.829704759 0.829167444 0.000092693 6 17 -0.012279442 -0.009863127 -0.019469016 7 35 -0.011789719 -0.009821684 0.020009712 8 35 1.102330002 -1.102270349 -0.000039731 ------------------------------------------------------------------- Cartesian Forces: Max 1.102330002 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 4.23299 -0.02521 0.00000 -0.00865 -0.00865 4.22434 R2 4.23299 -0.02537 0.00000 -0.00871 -0.00871 4.22428 R3 2.91620 0.78799 0.00000 0.09094 0.09033 3.00653 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 4.23299 -0.02493 0.00000 -0.00856 -0.00856 4.22443 R7 4.51645 -0.02516 0.00000 -0.00920 -0.00920 4.50724 R8 2.91621 1.01136 0.00000 0.18429 0.18488 3.10108 A1 1.91132 0.00328 0.00000 0.00066 0.00060 1.91192 A2 1.99129 -0.02205 0.00000 -0.00710 -0.00712 1.98417 A3 1.99085 -0.01653 0.00000 -0.00520 -0.00520 1.98565 A4 1.99112 -0.02213 0.00000 -0.00713 -0.00715 1.98397 A5 1.99117 -0.01666 0.00000 -0.00525 -0.00524 1.98593 A6 1.57082 0.08191 0.00000 0.02668 0.02667 1.59749 A7 1.99107 -0.02274 0.00000 -0.00734 -0.00735 1.98372 A8 1.99094 -0.02161 0.00000 -0.00696 -0.00697 1.98397 A9 1.57083 0.08179 0.00000 0.02667 0.02665 1.59749 A10 1.91148 0.00473 0.00000 0.00114 0.00108 1.91256 A11 1.99130 -0.01756 0.00000 -0.00556 -0.00555 1.98575 A12 1.99091 -0.01717 0.00000 -0.00543 -0.00542 1.98549 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 -2.03413 -0.01265 0.00000 -0.00425 -0.00424 -2.03837 D5 2.03436 0.01239 0.00000 0.00416 0.00415 2.03850 D6 0.00017 -0.00009 0.00000 -0.00003 -0.00003 0.00015 D7 -2.03420 -0.01623 0.00000 -0.00549 -0.00545 -2.03964 D8 2.03408 0.01676 0.00000 0.00568 0.00564 2.03971 D9 0.00017 -0.00007 0.00000 -0.00002 -0.00002 0.00015 D10 -0.00017 0.00009 0.00000 0.00003 0.00003 -0.00015 D11 2.03399 0.01163 0.00000 0.00391 0.00389 2.03788 D12 -2.03410 -0.01277 0.00000 -0.00430 -0.00428 -2.03839 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 -6.571178 1.719211 0.000130 2 13 0 -4.977222 3.312782 -0.000288 3 17 0 -7.498239 0.823811 1.826582 4 17 0 -7.498522 0.822469 -1.825484 5 17 0 -6.568277 3.310198 -0.000641 6 17 0 -4.082060 4.240337 1.826092 7 35 0 -4.020729 4.300577 -1.949194 8 35 0 -4.930765 1.672418 0.000269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253922 0.000000 3 Cl 2.235422 3.985970 0.000000 4 Cl 2.235393 3.986221 3.652067 0.000000 5 Cl 1.590989 1.591057 3.222684 3.222453 0.000000 6 Cl 3.985714 2.235472 4.831452 6.057065 3.222326 7 Br 4.119235 2.385131 6.199795 4.920121 3.356741 8 Br 1.641080 1.641022 3.263047 3.263306 2.315981 6 7 8 6 Cl 0.000000 7 Br 3.776264 0.000000 8 Br 3.263148 3.396438 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 -3.190178 1.138778 -0.220318 4 17 0 -2.088416 -2.342344 -0.146160 5 17 0 -0.317436 0.109991 -1.256966 6 17 0 1.415152 2.598569 -0.166784 7 35 0 2.637158 -0.973663 -0.089157 8 35 0 -0.356530 0.147397 1.058383 --------------------------------------------------------------------- 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 2033.8835372272 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\Isomer+1.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 -0.691511592 -0.583620581 0.000648052 2 13 0.584050188 0.692762645 -0.001481437 3 17 0.009695003 0.011256025 -0.019756321 4 17 0.009810028 0.011377491 0.019767036 5 17 -0.661884208 0.661517387 -0.000037338 6 17 -0.011677570 -0.010243691 -0.018872592 7 35 -0.011188908 -0.010170091 0.019429381 8 35 0.772707058 -0.772879185 0.000303219 ------------------------------------------------------------------- Cartesian Forces: Max 0.772879185 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 0.709184075 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 4.22434 -0.02467 -0.01730 0.00000 -0.01730 4.20703 R2 4.22428 -0.02478 -0.01741 0.00000 -0.01741 4.20687 R3 3.00653 0.62616 0.18067 0.00000 0.17771 3.18425 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 4.22443 -0.02435 -0.01711 0.00000 -0.01711 4.20732 R7 4.50724 -0.02457 -0.01840 0.00000 -0.01840 4.48884 R8 3.10108 0.70918 0.36975 0.00000 0.37246 3.47354 A1 1.91192 0.00286 0.00119 0.00000 0.00083 1.91275 A2 1.98417 -0.01500 -0.01424 0.00000 -0.01430 1.96987 A3 1.98565 -0.01072 -0.01039 0.00000 -0.01032 1.97533 A4 1.98397 -0.01501 -0.01430 0.00000 -0.01435 1.96962 A5 1.98593 -0.01075 -0.01049 0.00000 -0.01040 1.97553 A6 1.59749 0.05306 0.05333 0.00000 0.05301 1.65050 A7 1.98372 -0.01565 -0.01471 0.00000 -0.01473 1.96899 A8 1.98397 -0.01449 -0.01395 0.00000 -0.01399 1.96998 A9 1.59749 0.05294 0.05330 0.00000 0.05299 1.65047 A10 1.91256 0.00432 0.00217 0.00000 0.00181 1.91437 A11 1.98575 -0.01167 -0.01110 0.00000 -0.01101 1.97474 A12 1.98549 -0.01135 -0.01084 0.00000 -0.01077 1.97472 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 -2.03837 -0.00747 -0.00847 0.00000 -0.00834 -2.04671 D5 2.03850 0.00726 0.00829 0.00000 0.00816 2.04666 D6 0.00015 -0.00010 -0.00006 0.00000 -0.00006 0.00009 D7 -2.03964 -0.00980 -0.01089 0.00000 -0.01058 -2.05022 D8 2.03971 0.01026 0.01127 0.00000 0.01098 2.05069 D9 0.00015 -0.00010 -0.00005 0.00000 -0.00005 0.00010 D10 -0.00015 0.00010 0.00006 0.00000 0.00006 -0.00009 D11 2.03788 0.00644 0.00778 0.00000 0.00762 2.04551 D12 -2.03839 -0.00761 -0.00856 0.00000 -0.00841 -2.04680 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 -6.615909 1.672588 0.000386 2 13 0 -4.929907 3.357590 -0.000867 3 17 0 -7.564788 0.809858 1.820163 4 17 0 -7.564474 0.806724 -1.817958 5 17 0 -6.615056 3.357619 -0.001325 6 17 0 -4.067091 4.306056 1.819267 7 35 0 -4.006128 4.366067 -1.943057 8 35 0 -4.783639 1.525301 0.000856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.383660 0.000000 3 Cl 2.226267 4.092639 0.000000 4 Cl 2.226178 4.092637 3.638123 0.000000 5 Cl 1.685032 1.685149 3.272751 3.272402 0.000000 6 Cl 4.091449 2.226415 4.945432 6.140555 3.272035 7 Br 4.224068 2.375393 6.282715 5.034520 3.404966 8 Br 1.838181 1.838119 3.399490 3.399630 2.590653 6 7 8 6 Cl 0.000000 7 Br 3.763295 0.000000 8 Br 3.398920 3.528919 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 -3.220128 1.180521 -0.308141 4 17 0 -2.200598 -2.309974 -0.194393 5 17 0 -0.310084 0.100383 -1.345371 6 17 0 1.525264 2.570883 -0.234364 7 35 0 2.663696 -1.014178 -0.117293 8 35 0 -0.370139 0.167678 1.243711 --------------------------------------------------------------------- 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 1949.9498622563 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\Isomer+1.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 -0.335796687 -0.398635110 0.000639809 2 13 0.399272308 0.336681632 -0.001638790 3 17 0.010651844 0.010730370 -0.018853812 4 17 0.010656283 0.010801611 0.018818286 5 17 -0.424460176 0.424118556 -0.000079311 6 17 -0.011101751 -0.011100338 -0.017921675 7 35 -0.010599445 -0.010877216 0.018458822 8 35 0.361377623 -0.361719506 0.000576670 ------------------------------------------------------------------- Cartesian Forces: Max 0.424460176 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 4.20703 -0.02411 -0.02912 0.00000 -0.02912 4.17791 R2 4.20687 -0.02411 -0.02931 0.00000 -0.02931 4.17756 R3 3.18425 0.40437 0.29912 0.00000 0.29320 3.47745 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 4.20732 -0.02368 -0.02881 0.00000 -0.02881 4.17851 R7 4.48884 -0.02383 -0.03097 0.00000 -0.03097 4.45787 R8 3.47354 0.33554 0.62690 0.00000 0.63192 4.10546 A1 1.91275 0.00331 0.00139 0.00000 0.00032 1.91306 A2 1.96987 -0.00549 -0.02406 0.00000 -0.02411 1.94576 A3 1.97533 -0.00304 -0.01737 0.00000 -0.01705 1.95827 A4 1.96962 -0.00542 -0.02416 0.00000 -0.02419 1.94543 A5 1.97553 -0.00287 -0.01751 0.00000 -0.01717 1.95836 A6 1.65050 0.01391 0.08923 0.00000 0.08780 1.73831 A7 1.96899 -0.00615 -0.02480 0.00000 -0.02475 1.94423 A8 1.96998 -0.00497 -0.02354 0.00000 -0.02354 1.94644 A9 1.65047 0.01374 0.08919 0.00000 0.08777 1.73825 A10 1.91437 0.00470 0.00304 0.00000 0.00198 1.91635 A11 1.97474 -0.00384 -0.01852 0.00000 -0.01814 1.95660 A12 1.97472 -0.00335 -0.01813 0.00000 -0.01782 1.95690 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 -2.04671 -0.00028 -0.01404 0.00000 -0.01361 -2.06032 D5 2.04666 0.00009 0.01373 0.00000 0.01328 2.05994 D6 0.00009 -0.00016 -0.00010 0.00000 -0.00010 -0.00001 D7 -2.05022 -0.00103 -0.01781 0.00000 -0.01683 -2.06705 D8 2.05069 0.00160 0.01848 0.00000 0.01757 2.06826 D9 0.00010 -0.00018 -0.00009 0.00000 -0.00011 -0.00001 D10 -0.00009 0.00016 0.00010 0.00000 0.00010 0.00001 D11 2.04551 -0.00082 0.01283 0.00000 0.01233 2.05784 D12 -2.04680 -0.00035 -0.01416 0.00000 -0.01368 -2.06048 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 -6.683732 1.611964 0.000792 2 13 0 -4.868341 3.425712 -0.001853 3 17 0 -7.657356 0.792145 1.808509 4 17 0 -7.656409 0.786744 -1.804747 5 17 0 -6.708533 3.451981 -0.002347 6 17 0 -4.048198 4.397441 1.807122 7 35 0 -3.987557 4.457179 -1.931927 8 35 0 -4.536863 1.278637 0.001914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.566191 0.000000 3 Cl 2.210857 4.241661 0.000000 4 Cl 2.210669 4.241215 3.613260 0.000000 5 Cl 1.840187 1.840380 3.354727 3.354192 0.000000 6 Cl 4.238839 2.211172 5.101390 6.253153 3.353425 7 Br 4.370357 2.359003 6.394589 5.191219 3.483880 8 Br 2.172591 2.172515 3.638397 3.638344 3.072392 6 7 8 6 Cl 0.000000 7 Br 3.740019 0.000000 8 Br 3.636551 3.760932 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 -3.261838 1.217314 -0.459458 4 17 0 -2.343451 -2.271017 -0.250258 5 17 0 -0.294402 0.063338 -1.516272 6 17 0 1.668258 2.524401 -0.360163 7 35 0 2.704158 -1.062909 -0.146007 8 35 0 -0.397383 0.220595 1.550363 --------------------------------------------------------------------- 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 1834.6869832292 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\Isomer+1.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 0.100633845 -0.001512203 3 17 0.012606958 0.010502706 -0.017625652 4 17 0.012490944 0.010489907 0.017567756 5 17 -0.195614379 0.195148553 0.000124894 6 17 -0.010799210 -0.012885831 -0.016666841 7 35 -0.010350909 -0.012472019 0.017228401 8 35 0.066466023 -0.067056554 0.000423129 ------------------------------------------------------------------- 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 0.197000315 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 4.17791 -0.02386 -0.02916 0.00000 -0.02916 4.14876 R2 4.17756 -0.02376 -0.02934 0.00000 -0.02934 4.14821 R3 3.47745 0.19654 0.29357 0.00000 0.28906 3.76651 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 4.17851 -0.02330 -0.02884 0.00000 -0.02884 4.14967 R7 4.45787 -0.02342 -0.03101 0.00000 -0.03101 4.42686 R8 4.10546 0.07195 0.63271 0.00000 0.63629 4.74174 A1 1.91306 0.00601 0.00032 0.00000 -0.00096 1.91210 A2 1.94576 0.00280 -0.02414 0.00000 -0.02420 1.92156 A3 1.95827 0.00228 -0.01708 0.00000 -0.01673 1.94154 A4 1.94543 0.00306 -0.02422 0.00000 -0.02425 1.92118 A5 1.95836 0.00261 -0.01719 0.00000 -0.01682 1.94154 A6 1.73831 -0.01854 0.08791 0.00000 0.08622 1.82452 A7 1.94423 0.00216 -0.02478 0.00000 -0.02473 1.91951 A8 1.94644 0.00328 -0.02357 0.00000 -0.02356 1.92288 A9 1.73825 -0.01886 0.08788 0.00000 0.08620 1.82445 A10 1.91635 0.00730 0.00198 0.00000 0.00071 1.91706 A11 1.95660 0.00173 -0.01816 0.00000 -0.01773 1.93887 A12 1.95690 0.00238 -0.01784 0.00000 -0.01751 1.93939 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 -2.06032 0.00585 -0.01362 0.00000 -0.01315 -2.07347 D5 2.05994 -0.00587 0.01330 0.00000 0.01282 2.07276 D6 -0.00001 -0.00023 -0.00010 0.00000 -0.00011 -0.00013 D7 -2.06705 0.00702 -0.01685 0.00000 -0.01571 -2.08276 D8 2.06826 -0.00638 0.01759 0.00000 0.01652 2.08478 D9 -0.00001 -0.00025 -0.00011 0.00000 -0.00013 -0.00015 D10 0.00001 0.00023 0.00010 0.00000 0.00011 0.00013 D11 2.05784 -0.00694 0.01234 0.00000 0.01179 2.06963 D12 -2.06048 0.00586 -0.01369 0.00000 -0.01316 -2.07364 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 -6.741723 1.569824 0.001147 2 13 0 -4.825469 3.484144 -0.002843 3 17 0 -7.730199 0.781325 1.795886 4 17 0 -7.728926 0.774323 -1.790849 5 17 0 -6.817376 3.561533 -0.003261 6 17 0 -4.036696 4.469238 1.794223 7 35 0 -3.976020 4.528814 -1.919830 8 35 0 -4.290582 1.032601 0.002992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.708628 0.000000 3 Cl 2.195428 4.356387 0.000000 4 Cl 2.195141 4.355475 3.586742 0.000000 5 Cl 1.993150 1.993410 3.435073 3.434376 0.000000 6 Cl 4.351884 2.195910 5.219451 6.335433 3.433228 7 Br 4.482731 2.342592 6.476424 5.310098 3.561203 8 Br 2.509324 2.509223 3.886975 3.886745 3.574943 6 7 8 6 Cl 0.000000 7 Br 3.715026 0.000000 8 Br 3.883740 4.002461 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 -3.291179 1.204185 -0.650450 4 17 0 -2.443787 -2.254800 -0.223756 5 17 0 -0.271922 -0.046916 -1.708070 6 17 0 1.774062 2.460420 -0.561651 7 35 0 2.738351 -1.100435 -0.123607 8 35 0 -0.431877 0.352130 1.840929 --------------------------------------------------------------------- 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 1743.0037978391 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\Isomer+1.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 0.130398336 0.036131991 -0.001485147 3 17 0.014454124 0.010242714 -0.016159699 4 17 0.014280939 0.010188880 0.016086037 5 17 -0.079140190 0.078409444 0.000408835 6 17 -0.010509347 -0.014580052 -0.015217975 7 35 -0.010152876 -0.014336866 0.015981970 8 35 -0.023991619 0.023467925 0.000199201 ------------------------------------------------------------------- Cartesian Forces: Max 0.130398336 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=-3.54014805D-02 EMin= 8.87321591D-02 Quartic linear search produced a step of 0.48333. Iteration 1 RMS(Cart)= 0.06124889 RMS(Int)= 0.02709627 Iteration 2 RMS(Cart)= 0.02412864 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 4.14876 -0.02340 -0.01409 -0.12019 -0.13428 4.01448 R2 4.14821 -0.02324 -0.01418 -0.11935 -0.13354 4.01468 R3 3.76651 0.08987 0.13971 0.02865 0.16760 3.93411 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 4.14967 -0.02277 -0.01394 -0.11686 -0.13080 4.01887 R7 4.42686 -0.02316 -0.01499 -0.19853 -0.21352 4.21333 R8 4.74174 -0.00862 0.30754 0.00676 0.31489 5.05664 A1 1.91210 0.00952 -0.00047 0.05753 0.05630 1.96840 A2 1.92156 0.00643 -0.01170 0.02123 0.00840 1.92996 A3 1.94154 0.00250 -0.00809 -0.00042 -0.00903 1.93252 A4 1.92118 0.00674 -0.01172 0.02276 0.00994 1.93112 A5 1.94154 0.00291 -0.00813 0.00150 -0.00710 1.93445 A6 1.82452 -0.02941 0.04167 -0.10881 -0.06795 1.75658 A7 1.91951 0.00580 -0.01195 0.01798 0.00473 1.92424 A8 1.92288 0.00697 -0.01139 0.02365 0.01105 1.93393 A9 1.82445 -0.02980 0.04166 -0.10910 -0.06824 1.75621 A10 1.91706 0.01080 0.00034 0.06349 0.06306 1.98012 A11 1.93887 0.00218 -0.00857 -0.00217 -0.01145 1.92742 A12 1.93939 0.00251 -0.00846 -0.00100 -0.00994 1.92945 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 -2.07347 0.00807 -0.00636 0.03752 0.03064 -2.04283 D5 2.07276 -0.00799 0.00619 -0.03720 -0.03050 2.04226 D6 -0.00013 -0.00025 -0.00006 -0.00125 -0.00121 -0.00134 D7 -2.08276 0.01100 -0.00759 0.05349 0.04608 -2.03669 D8 2.08478 -0.01074 0.00798 -0.05267 -0.04508 2.03969 D9 -0.00015 -0.00029 -0.00006 -0.00143 -0.00144 -0.00159 D10 0.00013 0.00025 0.00006 0.00125 0.00121 0.00134 D11 2.06963 -0.00907 0.00570 -0.04186 -0.03556 2.03407 D12 -2.07364 0.00809 -0.00636 0.03735 0.03038 -2.04326 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 -6.847805 1.494314 -0.001815 2 13 0 -4.744081 3.597669 -0.010741 3 17 0 -7.760094 0.761082 1.771050 4 17 0 -7.765807 0.750649 -1.767498 5 17 0 -6.826303 3.576039 -0.006613 6 17 0 -4.013838 4.505636 1.768353 7 35 0 -3.965590 4.543454 -1.873684 8 35 0 -4.223473 0.972960 -0.001589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.974867 0.000000 3 Cl 2.124371 4.507476 0.000000 4 Cl 2.124476 4.508053 3.538567 0.000000 5 Cl 2.081842 2.082338 3.457750 3.459222 0.000000 6 Cl 4.498103 2.126696 5.296804 6.378044 3.453204 7 Br 4.594378 2.229600 6.479868 5.370130 3.550426 8 Br 2.675617 2.675857 3.961670 3.964339 3.681136 6 7 8 6 Cl 0.000000 7 Br 3.642553 0.000000 8 Br 3.956822 4.039761 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 -3.287712 1.220311 -0.722838 4 17 0 -2.547076 -2.194239 -0.162696 5 17 0 -0.264617 -0.121423 -1.731144 6 17 0 1.883546 2.365506 -0.670394 7 35 0 2.716552 -1.132580 -0.089282 8 35 0 -0.425459 0.441485 1.903141 --------------------------------------------------------------------- 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 1721.3545216819 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\Isomer+1.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 -0.072828188 0.000227045 2 13 0.071158622 -0.000376208 0.006193117 3 17 0.006675637 0.004260652 -0.003542214 4 17 0.006636628 0.004265480 0.003462564 5 17 -0.042505962 0.040820399 0.000693619 6 17 -0.004688542 -0.007078412 -0.002606193 7 35 -0.000861971 -0.002811231 -0.004565874 8 35 -0.034673226 0.033747508 0.000137936 ------------------------------------------------------------------- Cartesian Forces: Max 0.072828188 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 0.051609204 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=-1.02249888D-02 EMin= 8.07563190D-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 4.01448 -0.00729 -0.05562 -0.01422 -0.06984 3.94464 R2 4.01468 -0.00724 -0.05531 -0.01408 -0.06940 3.94528 R3 3.93411 0.05020 0.06942 0.00165 0.07123 4.00534 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 4.01887 -0.00681 -0.05418 -0.01163 -0.06581 3.95307 R7 4.21333 0.00232 -0.08844 0.10666 0.01821 4.23155 R8 5.05664 -0.02192 0.13043 -0.05236 0.07796 5.13460 A1 1.96840 0.00851 0.02332 0.04814 0.07046 2.03886 A2 1.92996 0.00286 0.00348 0.00614 0.00737 1.93733 A3 1.93252 0.00007 -0.00374 -0.00698 -0.01188 1.92064 A4 1.93112 0.00315 0.00412 0.00721 0.00904 1.94016 A5 1.93445 0.00040 -0.00294 -0.00593 -0.01004 1.92441 A6 1.75658 -0.01772 -0.02814 -0.06050 -0.08958 1.66700 A7 1.92424 0.00210 0.00196 0.00111 0.00024 1.92447 A8 1.93393 0.00361 0.00458 0.00991 0.01197 1.94590 A9 1.75621 -0.01837 -0.02826 -0.06101 -0.09018 1.66603 A10 1.98012 0.00991 0.02612 0.05569 0.08076 2.06088 A11 1.92742 -0.00049 -0.00474 -0.01152 -0.01802 1.90940 A12 1.92945 0.00003 -0.00412 -0.00801 -0.01317 1.91628 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 -2.04283 0.00565 0.01269 0.02578 0.03717 -2.00565 D5 2.04226 -0.00578 -0.01263 -0.02733 -0.03864 2.00361 D6 -0.00134 -0.00026 -0.00050 -0.00149 -0.00176 -0.00309 D7 -2.03669 0.00873 0.01908 0.04178 0.06042 -1.97627 D8 2.03969 -0.00840 -0.01867 -0.03878 -0.05766 1.98204 D9 -0.00159 -0.00030 -0.00060 -0.00179 -0.00221 -0.00379 D10 0.00134 0.00026 0.00050 0.00149 0.00176 0.00309 D11 2.03407 -0.00690 -0.01473 -0.03289 -0.04593 1.98815 D12 -2.04326 0.00563 0.01258 0.02498 0.03601 -2.00725 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 -6.933365 1.432067 0.001435 2 13 0 -4.683861 3.684079 -0.007617 3 17 0 -7.770101 0.736326 1.782761 4 17 0 -7.778014 0.729028 -1.773676 5 17 0 -6.799989 3.547400 0.000151 6 17 0 -4.004174 4.503926 1.792884 7 35 0 -3.925832 4.567396 -1.920555 8 35 0 -4.251654 1.001580 0.002082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.183066 0.000000 3 Cl 2.087415 4.628129 0.000000 4 Cl 2.087753 4.628722 3.556453 0.000000 5 Cl 2.119534 2.120552 3.467124 3.470766 0.000000 6 Cl 4.607143 2.091872 5.327018 6.419663 3.456214 7 Br 4.750746 2.239239 6.570392 5.440032 3.604204 8 Br 2.716044 2.717112 3.952296 3.957627 3.602113 6 7 8 6 Cl 0.000000 7 Br 3.714807 0.000000 8 Br 3.941402 4.064202 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 -3.330831 1.232945 -0.662028 4 17 0 -2.563361 -2.209956 -0.208400 5 17 0 -0.282236 -0.056600 -1.693576 6 17 0 1.860665 2.425325 -0.601131 7 35 0 2.770295 -1.143472 -0.115272 8 35 0 -0.424510 0.384795 1.878559 --------------------------------------------------------------------- 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 1709.6488235055 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\Isomer+1.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 0.016678996 -0.047421710 0.000116617 2 13 0.050089668 -0.013484708 -0.003658601 3 17 0.000719043 0.000328503 0.003899993 4 17 0.000763122 0.000379576 -0.003864089 5 17 -0.033308211 0.032462681 0.000077759 6 17 -0.000758779 -0.001187186 0.003274797 7 35 -0.001986836 -0.002675148 0.000328279 8 35 -0.032197002 0.031597992 -0.000174755 ------------------------------------------------------------------- Cartesian Forces: Max 0.050089668 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 0.038160523 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=-5.68238122D-03 EMin= 8.03539286D-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 3.94464 0.00293 -0.04733 0.04283 -0.00450 3.94014 R2 3.94528 0.00285 -0.04703 0.04195 -0.00508 3.94020 R3 4.00534 0.03748 0.04827 -0.01004 0.03824 4.04358 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 3.95307 0.00211 -0.04460 0.03398 -0.01062 3.94245 R7 4.23155 -0.00201 0.01234 -0.05307 -0.04073 4.19082 R8 5.13460 -0.02337 0.05283 -0.08597 -0.03312 5.10147 A1 2.03886 0.00498 0.04775 0.02719 0.07367 2.11253 A2 1.93733 0.00044 0.00500 -0.00163 0.00041 1.93774 A3 1.92064 0.00002 -0.00805 -0.00065 -0.01041 1.91023 A4 1.94016 0.00037 0.00613 -0.00292 0.00013 1.94029 A5 1.92441 -0.00010 -0.00680 -0.00211 -0.01073 1.91368 A6 1.66700 -0.00825 -0.06071 -0.03132 -0.09339 1.57360 A7 1.92447 0.00025 0.00016 -0.00158 -0.00501 1.91946 A8 1.94590 0.00036 0.00811 -0.00399 0.00079 1.94670 A9 1.66603 -0.00855 -0.06111 -0.03150 -0.09392 1.57211 A10 2.06088 0.00529 0.05473 0.02709 0.08050 2.14138 A11 1.90940 -0.00011 -0.01221 -0.00051 -0.01509 1.89431 A12 1.91628 -0.00009 -0.00893 -0.00162 -0.01224 1.90404 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 -2.00565 0.00324 0.02519 0.01691 0.04034 -1.96531 D5 2.00361 -0.00331 -0.02619 -0.01700 -0.04133 1.96229 D6 -0.00309 0.00004 -0.00119 0.00096 -0.00004 -0.00314 D7 -1.97627 0.00391 0.04094 0.01606 0.05596 -1.92031 D8 1.98204 -0.00396 -0.03907 -0.01661 -0.05529 1.92675 D9 -0.00379 0.00008 -0.00150 0.00117 -0.00015 -0.00395 D10 0.00309 -0.00004 0.00119 -0.00096 0.00004 0.00314 D11 1.98815 -0.00345 -0.03113 -0.01626 -0.04511 1.94303 D12 -2.00725 0.00338 0.02440 0.01780 0.04011 -1.96714 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=-4.784902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.995719 1.381174 0.001176 2 13 0 -4.628746 3.752736 -0.011031 3 17 0 -7.770001 0.717447 1.819781 4 17 0 -7.780271 0.710152 -1.810373 5 17 0 -6.755934 3.507467 -0.000845 6 17 0 -3.988865 4.502157 1.827820 7 35 0 -3.911488 4.559317 -1.948323 8 35 0 -4.315965 1.071353 -0.000739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.350674 0.000000 3 Cl 2.085035 4.736279 0.000000 4 Cl 2.085066 4.735722 3.630176 0.000000 5 Cl 2.139772 2.141306 3.482416 3.485489 0.000000 6 Cl 4.703013 2.086253 5.349867 6.480008 3.462671 7 Br 4.838762 2.217686 6.621684 5.459174 3.604155 8 Br 2.697606 2.699584 3.920447 3.925132 3.447912 6 7 8 6 Cl 0.000000 7 Br 3.777368 0.000000 8 Br 3.901414 4.015293 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 -3.358284 1.292578 -0.579063 4 17 0 -2.571744 -2.236669 -0.256658 5 17 0 -0.291877 0.016381 -1.625817 6 17 0 1.855544 2.488799 -0.500728 7 35 0 2.778481 -1.156990 -0.147292 8 35 0 -0.408828 0.306170 1.807905 --------------------------------------------------------------------- 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 1711.4327233386 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\Isomer+1.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 0.023732535 -0.035565256 0.000228310 2 13 0.036257583 -0.022628625 0.000125124 3 17 -0.001232784 -0.000420120 0.002447220 4 17 -0.001200033 -0.000385979 -0.002528668 5 17 -0.032965457 0.031704470 0.000028057 6 17 0.000470050 0.001261008 0.002893067 7 35 0.000590517 0.001399799 -0.003064430 8 35 -0.025652410 0.024634703 -0.000128679 ------------------------------------------------------------------- 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 0.032582850 RMS 0.009816930 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=-3.18346447D-03 EMin= 8.37469433D-02 Quartic linear search produced a step of 0.49119. Iteration 1 RMS(Cart)= 0.03554254 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 3.94014 0.00273 -0.00221 0.00548 0.00327 3.94342 R2 3.94020 0.00277 -0.00249 0.00608 0.00359 3.94379 R3 4.04358 0.03163 0.01878 -0.00306 0.01550 4.05908 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 3.94245 0.00315 -0.00522 0.01097 0.00575 3.94820 R7 4.19082 0.00338 -0.02001 0.05040 0.03040 4.22122 R8 5.10147 -0.02050 -0.01627 -0.06591 -0.08199 5.01948 A1 2.11253 0.00039 0.03619 0.00149 0.03719 2.14972 A2 1.93774 -0.00093 0.00020 -0.00429 -0.00522 1.93252 A3 1.91023 0.00046 -0.00511 0.00438 -0.00162 1.90861 A4 1.94029 -0.00105 0.00006 -0.00500 -0.00616 1.93412 A5 1.91368 0.00026 -0.00527 0.00347 -0.00279 1.91089 A6 1.57360 0.00112 -0.04587 0.00002 -0.04658 1.52702 A7 1.91946 -0.00091 -0.00246 -0.00537 -0.00923 1.91023 A8 1.94670 -0.00099 0.00039 -0.00466 -0.00557 1.94113 A9 1.57211 0.00069 -0.04613 -0.00039 -0.04721 1.52489 A10 2.14138 0.00049 0.03954 0.00301 0.04206 2.18344 A11 1.89431 0.00043 -0.00741 0.00296 -0.00563 1.88868 A12 1.90404 0.00043 -0.00601 0.00408 -0.00289 1.90115 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 -0.02549 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 -1.96531 0.00051 0.01981 0.00398 0.02312 -1.94220 D5 1.96229 -0.00064 -0.02030 -0.00478 -0.02432 1.93797 D6 -0.00314 0.00002 -0.00002 0.00005 0.00007 -0.00307 D7 -1.92031 -0.00054 0.02749 -0.00220 0.02456 -1.89575 D8 1.92675 0.00068 -0.02716 0.00367 -0.02298 1.90376 D9 -0.00395 0.00007 -0.00008 0.00011 0.00008 -0.00387 D10 0.00314 -0.00002 0.00002 -0.00005 -0.00007 0.00307 D11 1.94303 -0.00068 -0.02216 -0.00551 -0.02674 1.91629 D12 -1.96714 0.00072 0.01970 0.00447 0.02334 -1.94379 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=-2.441004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -7.013902 1.356346 0.002817 2 13 0 -4.603429 3.772413 -0.009772 3 17 0 -7.762244 0.711434 1.840932 4 17 0 -7.771222 0.706074 -1.829951 5 17 0 -6.734313 3.486044 0.000898 6 17 0 -3.988484 4.488899 1.854000 7 35 0 -3.902629 4.554150 -1.981447 8 35 0 -4.370768 1.126444 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.412904 0.000000 3 Cl 2.086766 4.772086 0.000000 4 Cl 2.086965 4.769738 3.670897 0.000000 5 Cl 2.147972 2.150067 3.484368 3.486463 0.000000 6 Cl 4.732116 2.089296 5.339539 6.495411 3.461110 7 Br 4.882957 2.233771 6.653846 5.458631 3.617868 8 Br 2.653115 2.656196 3.881162 3.884388 3.339769 6 7 8 6 Cl 0.000000 7 Br 3.836962 0.000000 8 Br 3.858705 3.986779 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 -3.375551 1.300538 -0.531724 4 17 0 -2.548520 -2.266195 -0.267286 5 17 0 -0.299848 0.048482 -1.586820 6 17 0 1.817660 2.539348 -0.450588 7 35 0 2.795499 -1.159149 -0.155239 8 35 0 -0.404185 0.272685 1.743780 --------------------------------------------------------------------- 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 1715.8672043093 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\Isomer+1.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 0.024529101 -0.030397664 0.000120297 2 13 0.032151397 -0.022205688 -0.002823700 3 17 -0.001923189 -0.000806430 0.001154826 4 17 -0.001878667 -0.000772228 -0.001176989 5 17 -0.034253901 0.033357969 -0.000140612 6 17 0.000897324 0.001993007 0.001017614 7 35 -0.000409179 0.000640440 0.002015161 8 35 -0.019112887 0.018190594 -0.000166598 ------------------------------------------------------------------- Cartesian Forces: Max 0.034253901 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 0.030579095 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=-3.68023219D-03 EMin= 6.14409952D-02 Quartic linear search produced a step of 0.86083. Iteration 1 RMS(Cart)= 0.03614909 RMS(Int)= 0.00080748 Iteration 2 RMS(Cart)= 0.00074078 RMS(Int)= 0.00059340 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00059340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94342 0.00196 0.00282 0.00408 0.00690 3.95031 R2 3.94379 0.00196 0.00309 0.00393 0.00702 3.95081 R3 4.05908 0.02996 0.01334 0.01133 0.02419 4.08327 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 3.94820 0.00185 0.00495 0.00167 0.00662 3.95482 R7 4.22122 -0.00168 0.02617 -0.04538 -0.01922 4.20200 R8 5.01948 -0.01689 -0.07058 -0.06084 -0.13101 4.88847 A1 2.14972 -0.00211 0.03201 0.00025 0.03204 2.18177 A2 1.93252 -0.00114 -0.00449 -0.00522 -0.01003 1.92249 A3 1.90861 0.00051 -0.00140 0.00255 0.00059 1.90919 A4 1.93412 -0.00128 -0.00531 -0.00597 -0.01168 1.92244 A5 1.91089 0.00028 -0.00240 0.00147 -0.00158 1.90931 A6 1.52702 0.00657 -0.04010 0.01043 -0.03015 1.49687 A7 1.91023 -0.00077 -0.00795 -0.00498 -0.01342 1.89681 A8 1.94113 -0.00133 -0.00479 -0.00663 -0.01184 1.92928 A9 1.52489 0.00624 -0.04064 0.00995 -0.03114 1.49376 A10 2.18344 -0.00240 0.03621 0.00047 0.03647 2.21991 A11 1.88868 0.00082 -0.00485 0.00278 -0.00283 1.88585 A12 1.90115 0.00050 -0.00249 0.00220 -0.00094 1.90021 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 -1.94220 -0.00114 0.01990 0.00200 0.02177 -1.92043 D5 1.93797 0.00110 -0.02094 -0.00201 -0.02273 1.91523 D6 -0.00307 0.00006 0.00006 0.00043 0.00049 -0.00258 D7 -1.89575 -0.00292 0.02115 -0.00554 0.01503 -1.88072 D8 1.90376 0.00302 -0.01978 0.00634 -0.01298 1.89078 D9 -0.00387 0.00013 0.00007 0.00062 0.00070 -0.00317 D10 0.00307 -0.00006 -0.00006 -0.00043 -0.00049 0.00257 D11 1.91629 0.00126 -0.02302 -0.00218 -0.02489 1.89140 D12 -1.94379 -0.00088 0.02010 0.00293 0.02279 -1.92100 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=-3.057249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -7.011916 1.340536 0.002954 2 13 0 -4.584216 3.773923 -0.012204 3 17 0 -7.739544 0.713637 1.859671 4 17 0 -7.747683 0.708472 -1.849096 5 17 0 -6.728158 3.482591 -0.000652 6 17 0 -3.991570 4.465185 1.872135 7 35 0 -3.909742 4.526029 -1.993068 8 35 0 -4.434162 1.191430 -0.002274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.437344 0.000000 3 Cl 2.090417 4.777589 0.000000 4 Cl 2.090681 4.772702 3.708780 0.000000 5 Cl 2.160772 2.163676 3.485801 3.485961 0.000000 6 Cl 4.730725 2.092799 5.302978 6.486050 3.458574 7 Br 4.873906 2.223601 6.636664 5.415188 3.605822 8 Br 2.582069 2.586867 3.823699 3.824059 3.242197 6 7 8 6 Cl 0.000000 7 Br 3.866548 0.000000 8 Br 3.798258 3.918906 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 -3.369576 1.315711 -0.480533 4 17 0 -2.513749 -2.286518 -0.264769 5 17 0 -0.301238 0.070396 -1.569251 6 17 0 1.782013 2.571163 -0.399654 7 35 0 2.781030 -1.156143 -0.156035 8 35 0 -0.393531 0.242542 1.667057 --------------------------------------------------------------------- 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 1729.7243631692 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\Isomer+1.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 0.022282435 -0.024039793 0.000085377 2 13 0.024436875 -0.021454926 0.000622829 3 17 -0.002361224 -0.001269836 -0.000294907 4 17 -0.002356147 -0.001261845 0.000260030 5 17 -0.034809438 0.033815840 -0.000103495 6 17 0.001495275 0.002570292 -0.000290837 7 35 0.001402728 0.002658026 -0.000232442 8 35 -0.010090503 0.008982243 -0.000046555 ------------------------------------------------------------------- Cartesian Forces: Max 0.034809438 RMS 0.013997780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028137432 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 --- 0.77566 1.26255 2.74548 RFO step: Lambda=-4.26487752D-03 EMin= 5.11053694D-02 Quartic linear search produced a step of 0.82960. Iteration 1 RMS(Cart)= 0.03872369 RMS(Int)= 0.00072293 Iteration 2 RMS(Cart)= 0.00100549 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 3.95031 0.00094 0.00572 0.00140 0.00712 3.95744 R2 3.95081 0.00098 0.00583 0.00187 0.00770 3.95852 R3 4.08327 0.02747 0.02007 0.02579 0.04540 4.12867 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 3.95482 0.00101 0.00549 0.00317 0.00867 3.96348 R7 4.20200 0.00153 -0.01594 0.05107 0.03513 4.23713 R8 4.88847 -0.01075 -0.10869 -0.04294 -0.15123 4.73724 A1 2.18177 -0.00451 0.02658 -0.00661 0.01978 2.20155 A2 1.92249 -0.00102 -0.00832 -0.00441 -0.01281 1.90968 A3 1.90919 0.00040 0.00049 0.00188 0.00209 1.91128 A4 1.92244 -0.00105 -0.00969 -0.00485 -0.01468 1.90776 A5 1.90931 0.00032 -0.00131 0.00139 -0.00024 1.90907 A6 1.49687 0.01144 -0.02502 0.02300 -0.00225 1.49462 A7 1.89681 -0.00050 -0.01113 -0.00486 -0.01616 1.88065 A8 1.92928 -0.00099 -0.00982 -0.00436 -0.01433 1.91496 A9 1.49376 0.01106 -0.02583 0.02230 -0.00374 1.49001 A10 2.21991 -0.00504 0.03026 -0.00643 0.02362 2.24353 A11 1.88585 0.00087 -0.00235 0.00134 -0.00140 1.88444 A12 1.90021 0.00066 -0.00078 0.00300 0.00188 1.90210 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 -1.92043 -0.00291 0.01806 -0.00345 0.01467 -1.90576 D5 1.91523 0.00288 -0.01886 0.00288 -0.01598 1.89925 D6 -0.00258 0.00000 0.00041 -0.00004 0.00039 -0.00219 D7 -1.88072 -0.00450 0.01247 -0.00861 0.00362 -1.87710 D8 1.89078 0.00481 -0.01077 0.01129 0.00070 1.89148 D9 -0.00317 0.00005 0.00058 0.00004 0.00061 -0.00256 D10 0.00257 0.00000 -0.00041 0.00004 -0.00039 0.00219 D11 1.89140 0.00301 -0.02065 0.00204 -0.01860 1.87280 D12 -1.92100 -0.00271 0.01891 -0.00297 0.01596 -1.90505 Item Value Threshold Converged? Maximum Force 0.028137 0.000450 NO RMS Force 0.009005 0.000300 NO Maximum Displacement 0.113030 0.001800 NO RMS Displacement 0.039071 0.001200 NO Predicted change in Energy=-3.642780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.992026 1.334444 0.004887 2 13 0 -4.576798 3.754525 -0.010703 3 17 0 -7.708240 0.716939 1.873401 4 17 0 -7.713430 0.713955 -1.861278 5 17 0 -6.751461 3.505952 0.000708 6 17 0 -4.000126 4.428172 1.890000 7 35 0 -3.910935 4.498743 -2.018235 8 35 0 -4.493975 1.249072 -0.001315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.419117 0.000000 3 Cl 2.094187 4.752126 0.000000 4 Cl 2.094756 4.744276 3.734683 0.000000 5 Cl 2.184797 2.188853 3.492993 3.491078 0.000000 6 Cl 4.698539 2.097384 5.246297 6.454155 3.462623 7 Br 4.857873 2.242191 6.623171 5.367329 3.623583 8 Br 2.499517 2.506839 3.758886 3.756422 3.192140 6 7 8 6 Cl 0.000000 7 Br 3.909889 0.000000 8 Br 3.731975 3.868884 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 -3.366321 1.300448 -0.431536 4 17 0 -2.453901 -2.316471 -0.249196 5 17 0 -0.304737 0.084244 -1.592804 6 17 0 1.713019 2.611183 -0.354660 7 35 0 2.782764 -1.143795 -0.147256 8 35 0 -0.389696 0.222817 1.595195 --------------------------------------------------------------------- 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 1741.3346281100 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\Isomer+1.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 0.015863715 -0.015943264 -0.000065374 2 13 0.017168985 -0.014276582 -0.002523095 3 17 -0.002493287 -0.001701622 -0.001386277 4 17 -0.002516124 -0.001713478 0.001414042 5 17 -0.030828159 0.030364207 -0.000268946 6 17 0.002047050 0.002806032 -0.001747905 7 35 0.000510041 0.001386549 0.004656737 8 35 0.000247779 -0.000921843 -0.000079183 ------------------------------------------------------------------- Cartesian Forces: Max 0.030828159 RMS 0.011078222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022947154 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=-4.03264304D-03 EMin= 5.31811257D-02 Quartic linear search produced a step of 0.73521. Iteration 1 RMS(Cart)= 0.03667356 RMS(Int)= 0.00074231 Iteration 2 RMS(Cart)= 0.00121797 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 3.95744 0.00012 0.00524 0.00234 0.00758 3.96502 R2 3.95852 0.00011 0.00566 0.00227 0.00793 3.96645 R3 4.12867 0.02271 0.03338 0.03504 0.06848 4.19715 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 3.96348 -0.00012 0.00637 0.00128 0.00765 3.97113 R7 4.23713 -0.00356 0.02583 -0.04481 -0.01898 4.21815 R8 4.73724 -0.00320 -0.11119 -0.00637 -0.11762 4.61962 A1 2.20155 -0.00618 0.01454 -0.01115 0.00315 2.20470 A2 1.90968 -0.00054 -0.00942 -0.00221 -0.01177 1.89791 A3 1.91128 0.00042 0.00153 0.00114 0.00267 1.91395 A4 1.90776 -0.00053 -0.01079 -0.00249 -0.01346 1.89431 A5 1.90907 0.00040 -0.00018 0.00085 0.00069 1.90976 A6 1.49462 0.01351 -0.00165 0.02781 0.02619 1.52081 A7 1.88065 0.00034 -0.01188 -0.00020 -0.01223 1.86842 A8 1.91496 -0.00066 -0.01053 -0.00373 -0.01445 1.90051 A9 1.49001 0.01330 -0.00275 0.02728 0.02453 1.51455 A10 2.24353 -0.00698 0.01736 -0.01198 0.00510 2.24863 A11 1.88444 0.00119 -0.00103 0.00279 0.00172 1.88616 A12 1.90210 0.00064 0.00139 0.00102 0.00244 1.90453 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 -1.90576 -0.00410 0.01078 -0.00698 0.00382 -1.90194 D5 1.89925 0.00418 -0.01175 0.00742 -0.00432 1.89493 D6 -0.00219 0.00006 0.00028 0.00042 0.00075 -0.00145 D7 -1.87710 -0.00528 0.00266 -0.01084 -0.00803 -1.88513 D8 1.89148 0.00542 0.00052 0.01108 0.01138 1.90286 D9 -0.00256 0.00010 0.00045 0.00054 0.00096 -0.00160 D10 0.00219 -0.00006 -0.00028 -0.00042 -0.00075 0.00144 D11 1.87280 0.00450 -0.01367 0.00799 -0.00573 1.86707 D12 -1.90505 -0.00386 0.01173 -0.00567 0.00606 -1.89899 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=-3.408527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.961674 1.339447 0.004647 2 13 0 -4.578687 3.725932 -0.012731 3 17 0 -7.676442 0.721365 1.878015 4 17 0 -7.680472 0.718179 -1.866975 5 17 0 -6.798314 3.554459 -0.001526 6 17 0 -4.002845 4.397359 1.893474 7 35 0 -3.920883 4.463175 -2.014293 8 35 0 -4.527672 1.281887 -0.003146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.372572 0.000000 3 Cl 2.098196 4.711521 0.000000 4 Cl 2.098955 4.701688 3.744994 0.000000 5 Cl 2.221037 2.226269 3.511439 3.507504 0.000000 6 Cl 4.655444 2.101434 5.196968 6.418900 3.480826 7 Br 4.804186 2.232148 6.576886 5.308597 3.627204 8 Br 2.434695 2.444596 3.710485 3.705640 3.212538 6 7 8 6 Cl 0.000000 7 Br 3.909181 0.000000 8 Br 3.684939 3.812283 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 -3.346483 1.299402 -0.394715 4 17 0 -2.413693 -2.323880 -0.231288 5 17 0 -0.301313 0.087314 -1.654869 6 17 0 1.679385 2.619896 -0.321073 7 35 0 2.758702 -1.132817 -0.136910 8 35 0 -0.383037 0.209876 1.554290 --------------------------------------------------------------------- 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 1752.0303467144 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\Isomer+1.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 0.006980499 -0.007485122 -0.000131144 2 13 0.007490065 -0.007113070 0.000902509 3 17 -0.002151765 -0.001795936 -0.002256081 4 17 -0.002213101 -0.001824773 0.002284888 5 17 -0.021665881 0.021141422 -0.000166542 6 17 0.002168505 0.002464958 -0.002564346 7 35 0.001905071 0.002481423 0.001888430 8 35 0.007486607 -0.007868902 0.000042286 ------------------------------------------------------------------- Cartesian Forces: Max 0.021665881 RMS 0.007370415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015458904 RMS 0.006119638 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=-2.89250992D-03 EMin= 6.78010123D-02 Quartic linear search produced a step of 0.73193. Iteration 1 RMS(Cart)= 0.02974299 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 3.96502 -0.00075 0.00555 -0.00294 0.00260 3.96762 R2 3.96645 -0.00074 0.00581 -0.00283 0.00298 3.96943 R3 4.19715 0.01513 0.05013 0.02839 0.07896 4.27611 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 3.97113 -0.00095 0.00560 -0.00324 0.00236 3.97349 R7 4.21815 -0.00031 -0.01389 0.03184 0.01795 4.23610 R8 4.61962 0.00347 -0.08609 0.03865 -0.04786 4.57175 A1 2.20470 -0.00669 0.00231 -0.02013 -0.01810 2.18660 A2 1.89791 0.00021 -0.00861 0.00286 -0.00615 1.89177 A3 1.91395 0.00059 0.00195 0.00275 0.00465 1.91859 A4 1.89431 0.00032 -0.00985 0.00334 -0.00691 1.88740 A5 1.90976 0.00074 0.00050 0.00356 0.00405 1.91381 A6 1.52081 0.01104 0.01917 0.02286 0.04204 1.56286 A7 1.86842 0.00103 -0.00895 0.00490 -0.00440 1.86402 A8 1.90051 0.00031 -0.01058 0.00357 -0.00744 1.89307 A9 1.51455 0.01087 0.01796 0.02261 0.04052 1.55507 A10 2.24863 -0.00752 0.00374 -0.02232 -0.01887 2.22976 A11 1.88616 0.00126 0.00126 0.00405 0.00524 1.89140 A12 1.90453 0.00098 0.00178 0.00418 0.00599 1.91053 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 -1.90194 -0.00424 0.00280 -0.01165 -0.00906 -1.91100 D5 1.89493 0.00432 -0.00316 0.01173 0.00878 1.90372 D6 -0.00145 0.00001 0.00055 -0.00017 0.00042 -0.00102 D7 -1.88513 -0.00465 -0.00588 -0.01149 -0.01721 -1.90235 D8 1.90286 0.00480 0.00833 0.01220 0.02027 1.92313 D9 -0.00160 0.00002 0.00071 -0.00018 0.00051 -0.00109 D10 0.00144 -0.00001 -0.00055 0.00017 -0.00042 0.00102 D11 1.86707 0.00465 -0.00419 0.01282 0.00878 1.87585 D12 -1.89899 -0.00417 0.00443 -0.01171 -0.00751 -1.90650 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=-2.560422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.935480 1.347459 0.005376 2 13 0 -4.586845 3.698556 -0.011379 3 17 0 -7.663423 0.716588 1.870935 4 17 0 -7.665615 0.713560 -1.859379 5 17 0 -6.854130 3.608807 -0.001614 6 17 0 -3.997522 4.382902 1.887474 7 35 0 -3.914825 4.453935 -2.012072 8 35 0 -4.529152 1.279996 -0.001875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.323255 0.000000 3 Cl 2.099574 4.679805 0.000000 4 Cl 2.100532 4.669489 3.730315 0.000000 5 Cl 2.262822 2.269082 3.539255 3.534438 0.000000 6 Cl 4.624695 2.102682 5.184686 6.399834 3.511137 7 Br 4.779606 2.241647 6.564868 5.299258 3.660012 8 Br 2.407284 2.419267 3.694388 3.688979 3.290727 6 7 8 6 Cl 0.000000 7 Br 3.901069 0.000000 8 Br 3.671553 3.806859 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 -3.341581 1.287434 -0.381295 4 17 0 -2.403777 -2.319321 -0.216700 5 17 0 -0.300640 0.082649 -1.733147 6 17 0 1.669449 2.616084 -0.308878 7 35 0 2.758490 -1.125503 -0.127600 8 35 0 -0.384894 0.209942 1.554038 --------------------------------------------------------------------- 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 1750.6211741926 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\Isomer+1.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 0.000151806 -0.001007002 -0.000238523 2 13 0.001577311 -0.000078914 -0.001017743 3 17 -0.001453118 -0.001487721 -0.002229336 4 17 -0.001518564 -0.001518873 0.002317836 5 17 -0.009786132 0.009541343 -0.000182655 6 17 0.001822032 0.001736539 -0.002645897 7 35 0.000860735 0.000951522 0.003981578 8 35 0.008345930 -0.008136894 0.000014741 ------------------------------------------------------------------- Cartesian Forces: Max 0.009786132 RMS 0.003965698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006885212 RMS 0.003646546 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=-1.27710239D-03 EMin= 8.36712291D-02 Quartic linear search produced a step of 0.71428. Iteration 1 RMS(Cart)= 0.02725740 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 3.96762 -0.00103 0.00186 -0.00291 -0.00105 3.96657 R2 3.96943 -0.00107 0.00213 -0.00334 -0.00122 3.96821 R3 4.27611 0.00671 0.05640 0.00473 0.06146 4.33758 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 3.97349 -0.00132 0.00168 -0.00417 -0.00249 3.97100 R7 4.23610 -0.00297 0.01282 -0.03104 -0.01822 4.21788 R8 4.57175 0.00539 -0.03419 0.04277 0.00826 4.58002 A1 2.18660 -0.00553 -0.01293 -0.01834 -0.03145 2.15515 A2 1.89177 0.00094 -0.00439 0.00655 0.00168 1.89345 A3 1.91859 0.00074 0.00332 0.00284 0.00590 1.92449 A4 1.88740 0.00104 -0.00493 0.00727 0.00182 1.88922 A5 1.91381 0.00088 0.00290 0.00380 0.00644 1.92025 A6 1.56286 0.00556 0.03003 0.00627 0.03616 1.59902 A7 1.86402 0.00163 -0.00315 0.00923 0.00558 1.86960 A8 1.89307 0.00091 -0.00531 0.00630 0.00046 1.89353 A9 1.55507 0.00556 0.02894 0.00652 0.03527 1.59034 A10 2.22976 -0.00624 -0.01348 -0.02077 -0.03443 2.19533 A11 1.89140 0.00129 0.00374 0.00508 0.00849 1.89989 A12 1.91053 0.00099 0.00428 0.00340 0.00750 1.91802 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 -1.91100 -0.00317 -0.00647 -0.00964 -0.01642 -1.92742 D5 1.90372 0.00333 0.00627 0.01065 0.01727 1.92098 D6 -0.00102 0.00004 0.00030 0.00010 0.00043 -0.00059 D7 -1.90235 -0.00320 -0.01229 -0.00808 -0.02051 -1.92286 D8 1.92313 0.00313 0.01448 0.00666 0.02113 1.94426 D9 -0.00109 0.00004 0.00036 0.00010 0.00047 -0.00062 D10 0.00102 -0.00004 -0.00030 -0.00010 -0.00043 0.00059 D11 1.87585 0.00370 0.00627 0.01234 0.01895 1.89480 D12 -1.90650 -0.00316 -0.00537 -0.00959 -0.01533 -1.92183 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=-1.312930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.920876 1.354868 0.004474 2 13 0 -4.594318 3.683226 -0.012027 3 17 0 -7.668723 0.703954 1.854583 4 17 0 -7.671049 0.698786 -1.843858 5 17 0 -6.896287 3.650067 -0.003805 6 17 0 -3.979139 4.391303 1.868376 7 35 0 -3.904569 4.458595 -1.988106 8 35 0 -4.512030 1.261003 -0.002171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.291564 0.000000 3 Cl 2.099016 4.670360 0.000000 4 Cl 2.099889 4.661412 3.698446 0.000000 5 Cl 2.295346 2.302222 3.567892 3.563161 0.000000 6 Cl 4.620378 2.101365 5.216298 6.406681 3.544607 7 Br 4.764621 2.232004 6.559913 5.323847 3.679884 8 Br 2.410684 2.423640 3.704397 3.699635 3.375250 6 7 8 6 Cl 0.000000 7 Br 3.857790 0.000000 8 Br 3.685335 3.812812 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 -3.337756 1.296058 -0.384737 4 17 0 -2.443602 -2.288282 -0.207259 5 17 0 -0.297797 0.071770 -1.795274 6 17 0 1.716880 2.582556 -0.311607 7 35 0 2.751792 -1.128988 -0.122033 8 35 0 -0.385854 0.216505 1.575721 --------------------------------------------------------------------- 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 1745.6782541826 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\Isomer+1.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 -0.002234100 0.002113451 -0.000234683 2 13 -0.002120912 0.001457404 0.000814156 3 17 -0.000687649 -0.000914114 -0.001549956 4 17 -0.000754932 -0.000947568 0.001632032 5 17 -0.001082905 0.000736039 -0.000035683 6 17 0.001123598 0.000874748 -0.001748917 7 35 0.001109256 0.001069511 0.001033811 8 35 0.004647644 -0.004389471 0.000089240 ------------------------------------------------------------------- Cartesian Forces: Max 0.004647644 RMS 0.001776718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003920224 RMS 0.001637993 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=-3.93474892D-04 EMin= 8.68388294D-02 Quartic linear search produced a step of 0.41885. Iteration 1 RMS(Cart)= 0.01969729 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 3.96657 -0.00084 -0.00044 -0.00258 -0.00302 3.96355 R2 3.96821 -0.00087 -0.00051 -0.00280 -0.00331 3.96490 R3 4.33758 0.00053 0.02574 -0.00946 0.01632 4.35390 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 3.97100 -0.00094 -0.00104 -0.00277 -0.00381 3.96719 R7 4.21788 -0.00020 -0.00763 0.01042 0.00278 4.22066 R8 4.58002 0.00362 0.00346 0.02488 0.02830 4.60831 A1 2.15515 -0.00338 -0.01317 -0.01240 -0.02560 2.12955 A2 1.89345 0.00114 0.00070 0.00617 0.00670 1.90015 A3 1.92449 0.00063 0.00247 0.00199 0.00430 1.92880 A4 1.88922 0.00128 0.00076 0.00714 0.00770 1.89692 A5 1.92025 0.00080 0.00270 0.00311 0.00563 1.92587 A6 1.59902 0.00082 0.01515 -0.00273 0.01231 1.61133 A7 1.86960 0.00149 0.00234 0.00746 0.00959 1.87919 A8 1.89353 0.00121 0.00019 0.00685 0.00685 1.90038 A9 1.59034 0.00081 0.01477 -0.00243 0.01224 1.60257 A10 2.19533 -0.00382 -0.01442 -0.01428 -0.02872 2.16661 A11 1.89989 0.00089 0.00356 0.00307 0.00641 1.90630 A12 1.91802 0.00092 0.00314 0.00335 0.00634 1.92436 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 -1.92742 -0.00168 -0.00688 -0.00616 -0.01315 -1.94058 D5 1.92098 0.00182 0.00723 0.00683 0.01420 1.93518 D6 -0.00059 -0.00002 0.00018 -0.00027 -0.00008 -0.00068 D7 -1.92286 -0.00143 -0.00859 -0.00371 -0.01247 -1.93533 D8 1.94426 0.00144 0.00885 0.00343 0.01238 1.95664 D9 -0.00062 -0.00002 0.00020 -0.00029 -0.00009 -0.00071 D10 0.00059 0.00002 -0.00018 0.00027 0.00008 0.00068 D11 1.89480 0.00202 0.00794 0.00774 0.01583 1.91064 D12 -1.92183 -0.00174 -0.00642 -0.00665 -0.01323 -1.93506 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=-3.434715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.921460 1.357065 0.004089 2 13 0 -4.597926 3.681986 -0.011266 3 17 0 -7.683982 0.689467 1.840401 4 17 0 -7.686700 0.682480 -1.829357 5 17 0 -6.908806 3.660998 -0.004188 6 17 0 -3.961564 4.407553 1.853098 7 35 0 -3.888271 4.476826 -1.974182 8 35 0 -4.498281 1.245428 -0.001129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.286990 0.000000 3 Cl 2.097420 4.680553 0.000000 4 Cl 2.098137 4.673651 3.669766 0.000000 5 Cl 2.303983 2.310986 3.582374 3.578817 0.000000 6 Cl 4.635224 2.099347 5.261247 6.427541 3.562736 7 Br 4.779823 2.233478 6.580468 5.370856 3.697308 8 Br 2.425755 2.438615 3.721427 3.718245 3.412568 6 7 8 6 Cl 0.000000 7 Br 3.828609 0.000000 8 Br 3.704760 3.834968 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 -3.346297 1.299851 -0.394376 4 17 0 -2.488951 -2.263218 -0.202872 5 17 0 -0.298667 0.063444 -1.814465 6 17 0 1.762202 2.556236 -0.320512 7 35 0 2.761252 -1.134263 -0.119628 8 35 0 -0.389297 0.225034 1.593069 --------------------------------------------------------------------- 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 1739.5116874919 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\Isomer+1.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 -0.001128294 0.002070327 -0.000186991 2 13 -0.001787002 0.000769322 -0.000105526 3 17 -0.000296012 -0.000487401 -0.000692230 4 17 -0.000348188 -0.000511155 0.000761749 5 17 0.001549363 -0.001818125 -0.000018127 6 17 0.000609878 0.000415442 -0.000804601 7 35 0.000384389 0.000313079 0.000989316 8 35 0.001015868 -0.000751489 0.000056410 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070327 RMS 0.000932750 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 0.000814401 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=-1.16135627D-04 EMin= 7.89605962D-02 Quartic linear search produced a step of 0.37234. Iteration 1 RMS(Cart)= 0.01299380 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 3.96355 -0.00034 -0.00112 -0.00028 -0.00141 3.96214 R2 3.96490 -0.00038 -0.00123 -0.00049 -0.00172 3.96318 R3 4.35390 -0.00124 0.00608 -0.01206 -0.00599 4.34791 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 3.96719 -0.00039 -0.00142 -0.00038 -0.00180 3.96539 R7 4.22066 -0.00063 0.00104 -0.00556 -0.00452 4.21614 R8 4.60831 0.00091 0.01054 0.00514 0.01568 4.62399 A1 2.12955 -0.00164 -0.00953 -0.00585 -0.01538 2.11416 A2 1.90015 0.00084 0.00250 0.00394 0.00641 1.90655 A3 1.92880 0.00042 0.00160 0.00110 0.00266 1.93146 A4 1.89692 0.00094 0.00287 0.00460 0.00743 1.90435 A5 1.92587 0.00055 0.00209 0.00183 0.00388 1.92975 A6 1.61133 -0.00082 0.00458 -0.00507 -0.00051 1.61083 A7 1.87919 0.00103 0.00357 0.00478 0.00831 1.88750 A8 1.90038 0.00086 0.00255 0.00417 0.00669 1.90706 A9 1.60257 -0.00081 0.00456 -0.00483 -0.00030 1.60228 A10 2.16661 -0.00189 -0.01070 -0.00700 -0.01770 2.14891 A11 1.90630 0.00056 0.00239 0.00186 0.00420 1.91050 A12 1.92436 0.00062 0.00236 0.00189 0.00421 1.92858 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 -1.94058 -0.00065 -0.00490 -0.00246 -0.00737 -1.94795 D5 1.93518 0.00077 0.00529 0.00313 0.00844 1.94362 D6 -0.00068 -0.00001 -0.00003 -0.00010 -0.00013 -0.00081 D7 -1.93533 -0.00048 -0.00464 -0.00112 -0.00580 -1.94113 D8 1.95664 0.00048 0.00461 0.00080 0.00544 1.96209 D9 -0.00071 -0.00001 -0.00003 -0.00010 -0.00014 -0.00085 D10 0.00068 0.00001 0.00003 0.00010 0.00013 0.00080 D11 1.91064 0.00089 0.00590 0.00366 0.00959 1.92022 D12 -1.93506 -0.00069 -0.00492 -0.00278 -0.00773 -1.94279 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=-9.117797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.925483 1.357560 0.003419 2 13 0 -4.599157 3.684954 -0.011326 3 17 0 -7.695720 0.679518 1.831817 4 17 0 -7.699413 0.670673 -1.820744 5 17 0 -6.906763 3.658283 -0.004811 6 17 0 -3.948866 4.420759 1.843123 7 35 0 -3.877742 4.489723 -1.963156 8 35 0 -4.493846 1.240333 -0.000858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.290710 0.000000 3 Cl 2.096675 4.692390 0.000000 4 Cl 2.097225 4.687374 3.652574 0.000000 5 Cl 2.300814 2.307770 3.587296 3.584929 0.000000 6 Cl 4.650586 2.098396 5.294897 6.446214 3.570068 7 Br 4.792347 2.231084 6.595183 5.404683 3.701537 8 Br 2.434464 2.446911 3.731650 3.729900 3.415943 6 7 8 6 Cl 0.000000 7 Br 3.807569 0.000000 8 Br 3.716501 3.845613 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 -3.352544 1.305793 -0.399866 4 17 0 -2.522900 -2.245753 -0.201092 5 17 0 -0.299518 0.059321 -1.811970 6 17 0 1.796529 2.537631 -0.325379 7 35 0 2.766516 -1.138527 -0.119052 8 35 0 -0.390580 0.229480 1.598517 --------------------------------------------------------------------- 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 1737.0476536050 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\Isomer+1.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 -0.000030734 0.001073852 -0.000105685 2 13 -0.000898678 -0.000326381 0.000177026 3 17 -0.000121540 -0.000216130 -0.000215139 4 17 -0.000161836 -0.000230715 0.000251500 5 17 0.001188144 -0.001467278 0.000002545 6 17 0.000273626 0.000181729 -0.000230990 7 35 0.000268840 0.000280096 0.000076443 8 35 -0.000517821 0.000704826 0.000044300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467278 RMS 0.000540467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009536 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=-1.88316438D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42384 -0.42384 Iteration 1 RMS(Cart)= 0.00761486 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002293 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 3.96214 -0.00007 -0.00060 0.00026 -0.00033 3.96181 R2 3.96318 -0.00009 -0.00073 0.00022 -0.00051 3.96267 R3 4.34791 -0.00098 -0.00254 -0.00671 -0.00925 4.33866 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 3.96539 -0.00006 -0.00076 0.00041 -0.00035 3.96505 R7 4.21614 0.00012 -0.00192 0.00311 0.00119 4.21733 R8 4.62399 -0.00037 0.00664 -0.00399 0.00265 4.62665 A1 2.11416 -0.00065 -0.00652 -0.00171 -0.00824 2.10593 A2 1.90655 0.00042 0.00271 0.00141 0.00412 1.91068 A3 1.93146 0.00023 0.00113 0.00058 0.00171 1.93317 A4 1.90435 0.00050 0.00315 0.00178 0.00493 1.90927 A5 1.92975 0.00032 0.00165 0.00099 0.00263 1.93238 A6 1.61083 -0.00083 -0.00022 -0.00334 -0.00355 1.60727 A7 1.88750 0.00050 0.00352 0.00166 0.00518 1.89268 A8 1.90706 0.00045 0.00283 0.00157 0.00440 1.91146 A9 1.60228 -0.00084 -0.00013 -0.00325 -0.00338 1.59890 A10 2.14891 -0.00077 -0.00750 -0.00212 -0.00962 2.13929 A11 1.91050 0.00028 0.00178 0.00072 0.00250 1.91300 A12 1.92858 0.00038 0.00179 0.00118 0.00297 1.93154 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 -1.94795 -0.00017 -0.00312 -0.00030 -0.00342 -1.95137 D5 1.94362 0.00024 0.00358 0.00066 0.00424 1.94786 D6 -0.00081 -0.00002 -0.00005 -0.00006 -0.00011 -0.00092 D7 -1.94113 -0.00009 -0.00246 0.00008 -0.00238 -1.94351 D8 1.96209 0.00014 0.00231 0.00022 0.00252 1.96461 D9 -0.00085 -0.00002 -0.00006 -0.00006 -0.00012 -0.00097 D10 0.00080 0.00002 0.00005 0.00006 0.00011 0.00092 D11 1.92022 0.00027 0.00406 0.00070 0.00477 1.92499 D12 -1.94279 -0.00019 -0.00328 -0.00051 -0.00378 -1.94657 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=-2.791053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.928325 1.357455 0.003051 2 13 0 -4.599595 3.686949 -0.011203 3 17 0 -7.702469 0.673776 1.827495 4 17 0 -7.706880 0.663510 -1.816155 5 17 0 -6.902193 3.653212 -0.005103 6 17 0 -3.941702 4.427935 1.838287 7 35 0 -3.870909 4.498068 -1.958421 8 35 0 -4.494918 1.240896 -0.000486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.293893 0.000000 3 Cl 2.096500 4.699771 0.000000 4 Cl 2.096955 4.696196 3.643668 0.000000 5 Cl 2.295920 2.302853 3.588300 3.586886 0.000000 6 Cl 4.660028 2.098213 5.313868 6.457741 3.572505 7 Br 4.801939 2.231715 6.605999 5.425749 3.703770 8 Br 2.436200 2.448316 3.735174 3.734532 3.407971 6 7 8 6 Cl 0.000000 7 Br 3.798015 0.000000 8 Br 3.720800 3.851242 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 -3.357231 1.308331 -0.401698 4 17 0 -2.541632 -2.237147 -0.199964 5 17 0 -0.300615 0.057904 -1.805062 6 17 0 1.814030 2.528833 -0.326692 7 35 0 2.771541 -1.140622 -0.118851 8 35 0 -0.391474 0.231348 1.597280 --------------------------------------------------------------------- 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 1736.2917036732 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\Isomer+1.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 0.000298165 0.000188445 -0.000049241 2 13 0.000055878 -0.000504191 -0.000034216 3 17 -0.000040490 -0.000065444 -0.000009265 4 17 -0.000067446 -0.000069126 0.000028711 5 17 0.000257085 -0.000507459 -0.000004531 6 17 0.000082668 0.000063384 -0.000010907 7 35 0.000040164 0.000087701 0.000061052 8 35 -0.000626024 0.000806692 0.000018395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806692 RMS 0.000273262 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 0.000214025 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=-3.94457493D-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 3.96181 0.00003 0.00014 0.00014 0.00028 3.96209 R2 3.96267 0.00002 0.00010 0.00008 0.00018 3.96285 R3 4.33866 -0.00029 -0.00451 0.00093 -0.00358 4.33508 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 3.96505 0.00004 0.00022 0.00006 0.00029 3.96533 R7 4.21733 -0.00001 0.00191 -0.00245 -0.00054 4.21679 R8 4.62665 -0.00058 -0.00220 -0.00245 -0.00465 4.62199 A1 2.10593 -0.00017 -0.00150 -0.00119 -0.00270 2.10323 A2 1.91068 0.00012 0.00108 0.00023 0.00131 1.91198 A3 1.93317 0.00010 0.00044 0.00041 0.00086 1.93402 A4 1.90927 0.00017 0.00134 0.00039 0.00174 1.91101 A5 1.93238 0.00015 0.00074 0.00062 0.00136 1.93375 A6 1.60727 -0.00042 -0.00218 -0.00016 -0.00234 1.60493 A7 1.89268 0.00016 0.00129 0.00047 0.00176 1.89444 A8 1.91146 0.00014 0.00119 0.00019 0.00138 1.91284 A9 1.59890 -0.00043 -0.00212 -0.00017 -0.00228 1.59662 A10 2.13929 -0.00021 -0.00182 -0.00143 -0.00325 2.13604 A11 1.91300 0.00011 0.00057 0.00051 0.00109 1.91408 A12 1.93154 0.00018 0.00087 0.00080 0.00168 1.93322 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 -1.95137 0.00002 -0.00038 -0.00021 -0.00059 -1.95196 D5 1.94786 0.00003 0.00064 0.00052 0.00116 1.94902 D6 -0.00092 -0.00001 -0.00004 0.00005 0.00000 -0.00092 D7 -1.94351 0.00001 -0.00009 -0.00050 -0.00059 -1.94410 D8 1.96461 0.00004 0.00028 0.00087 0.00115 1.96576 D9 -0.00097 -0.00001 -0.00005 0.00005 0.00000 -0.00097 D10 0.00092 0.00001 0.00004 -0.00005 0.00000 0.00091 D11 1.92499 0.00003 0.00070 0.00047 0.00117 1.92616 D12 -1.94657 0.00001 -0.00053 -0.00032 -0.00084 -1.94741 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=-5.262596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.928911 1.357140 0.002801 2 13 0 -4.599348 3.687204 -0.011335 3 17 0 -7.704263 0.671902 1.826317 4 17 0 -7.709226 0.660520 -1.814739 5 17 0 -6.900073 3.650966 -0.005533 6 17 0 -3.938972 4.429827 1.836786 7 35 0 -3.868525 4.500754 -1.956409 8 35 0 -4.497673 1.243490 -0.000422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.294885 0.000000 3 Cl 2.096648 4.702075 0.000000 4 Cl 2.097051 4.699407 3.641077 0.000000 5 Cl 2.294023 2.301018 3.588485 3.587579 0.000000 6 Cl 4.663115 2.098364 5.319730 6.461898 3.573357 7 Br 4.804870 2.231430 6.609237 5.433089 3.703828 8 Br 2.433895 2.445853 3.734422 3.734390 3.401102 6 7 8 6 Cl 0.000000 7 Br 3.794512 0.000000 8 Br 3.720245 3.851167 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 -3.358407 1.309947 -0.401165 4 17 0 -2.548422 -2.234132 -0.198980 5 17 0 -0.301004 0.057533 -1.801511 6 17 0 1.819956 2.525840 -0.325749 7 35 0 2.772997 -1.141197 -0.118686 8 35 0 -0.391542 0.231430 1.593935 --------------------------------------------------------------------- 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 1736.6441403198 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\Isomer+1.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 0.000279661 -0.000254816 0.000068029 3 17 -0.000004889 -0.000014773 0.000007833 4 17 -0.000024253 -0.000011930 0.000000081 5 17 -0.000195812 -0.000050191 -0.000005428 6 17 0.000013720 0.000013653 0.000019050 7 35 0.000031352 0.000083773 -0.000078866 8 35 -0.000122443 0.000306189 0.000005202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306189 RMS 0.000115355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247692 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=-4.79647516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26948 -0.31307 0.02786 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 3.96209 0.00002 0.00011 -0.00004 0.00007 3.96216 R2 3.96285 0.00001 0.00010 -0.00006 0.00003 3.96289 R3 4.33508 0.00001 -0.00047 0.00084 0.00037 4.33545 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 3.96533 0.00002 0.00012 -0.00001 0.00011 3.96544 R7 4.21679 0.00011 -0.00013 0.00102 0.00089 4.21768 R8 4.62199 -0.00023 -0.00162 -0.00029 -0.00191 4.62009 A1 2.10323 -0.00003 -0.00013 -0.00044 -0.00056 2.10267 A2 1.91198 0.00001 0.00007 0.00005 0.00013 1.91211 A3 1.93402 0.00003 0.00011 0.00016 0.00027 1.93430 A4 1.91101 0.00004 0.00014 0.00016 0.00030 1.91131 A5 1.93375 0.00006 0.00019 0.00030 0.00050 1.93425 A6 1.60493 -0.00013 -0.00047 -0.00016 -0.00063 1.60430 A7 1.89444 0.00003 0.00012 0.00013 0.00025 1.89469 A8 1.91284 0.00002 0.00007 0.00005 0.00013 1.91296 A9 1.59662 -0.00014 -0.00046 -0.00016 -0.00062 1.59600 A10 2.13604 -0.00004 -0.00018 -0.00052 -0.00070 2.13533 A11 1.91408 0.00002 0.00012 0.00015 0.00027 1.91435 A12 1.93322 0.00008 0.00026 0.00045 0.00071 1.93393 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 -1.95196 0.00003 0.00011 0.00002 0.00013 -1.95183 D5 1.94902 0.00000 0.00000 0.00021 0.00020 1.94922 D6 -0.00092 0.00000 0.00001 0.00004 0.00005 -0.00087 D7 -1.94410 0.00002 0.00004 -0.00008 -0.00004 -1.94414 D8 1.96576 0.00004 0.00011 0.00048 0.00059 1.96635 D9 -0.00097 0.00000 0.00001 0.00004 0.00005 -0.00091 D10 0.00091 0.00000 -0.00001 -0.00004 -0.00005 0.00086 D11 1.92616 -0.00002 -0.00004 0.00006 0.00002 1.92617 D12 -1.94741 0.00002 0.00006 -0.00011 -0.00005 -1.94747 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=-6.161300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.929036 1.356726 0.002740 2 13 0 -4.598942 3.687145 -0.011350 3 17 0 -7.704653 0.671459 1.826177 4 17 0 -7.709893 0.659458 -1.814339 5 17 0 -6.899938 3.650746 -0.005774 6 17 0 -3.938287 4.430002 1.836642 7 35 0 -3.867579 4.501882 -1.956265 8 35 0 -4.498663 1.244383 -0.000366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.096687 4.702798 0.000000 4 Cl 2.097069 4.700604 3.640539 0.000000 5 Cl 2.294220 2.301291 3.588838 3.588138 0.000000 6 Cl 4.663990 2.098423 5.320928 6.463102 3.573950 7 Br 4.806477 2.231901 6.610760 5.435784 3.704599 8 Br 2.432970 2.444844 3.734016 3.734252 3.399520 6 7 8 6 Cl 0.000000 7 Br 3.794247 0.000000 8 Br 3.719784 3.851637 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 -3.358887 1.310155 -0.401036 4 17 0 -2.550232 -2.233649 -0.198396 5 17 0 -0.301165 0.057168 -1.801079 6 17 0 1.820836 2.525482 -0.325390 7 35 0 2.774055 -1.141248 -0.118560 8 35 0 -0.391694 0.231532 1.592758 --------------------------------------------------------------------- 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 1736.6204544627 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\Isomer+1.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 -0.000111026 -0.000014021 -0.000004090 2 13 0.000257605 -0.000076609 -0.000024478 3 17 0.000007560 -0.000007981 0.000007730 4 17 -0.000008145 -0.000002244 -0.000003749 5 17 -0.000193647 -0.000040507 -0.000009926 6 17 0.000000754 -0.000001296 0.000011185 7 35 -0.000019043 0.000016377 0.000030037 8 35 0.000065942 0.000126280 -0.000006708 ------------------------------------------------------------------- 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=-1.37781379D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45649 -0.39761 -0.15990 0.14610 -0.04508 Iteration 1 RMS(Cart)= 0.00052937 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 3.96216 0.00001 0.00002 0.00001 0.00003 3.96219 R2 3.96289 0.00001 0.00000 0.00000 0.00000 3.96288 R3 4.33545 -0.00001 0.00062 0.00016 0.00079 4.33623 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 3.96544 0.00001 0.00002 0.00001 0.00003 3.96548 R7 4.21768 -0.00002 0.00005 -0.00020 -0.00015 4.21753 R8 4.62009 -0.00010 -0.00071 0.00019 -0.00052 4.61957 A1 2.10267 0.00000 -0.00028 0.00017 -0.00011 2.10255 A2 1.91211 0.00000 0.00001 -0.00002 -0.00001 1.91210 A3 1.93430 0.00001 0.00012 -0.00003 0.00009 1.93439 A4 1.91131 0.00001 0.00008 0.00003 0.00010 1.91142 A5 1.93425 0.00002 0.00022 0.00004 0.00025 1.93450 A6 1.60430 -0.00005 -0.00009 -0.00030 -0.00039 1.60391 A7 1.89469 0.00001 0.00007 -0.00002 0.00005 1.89474 A8 1.91296 0.00000 0.00000 -0.00004 -0.00005 1.91292 A9 1.59600 -0.00006 -0.00009 -0.00028 -0.00037 1.59562 A10 2.13533 -0.00001 -0.00034 0.00015 -0.00019 2.13514 A11 1.91435 0.00001 0.00012 -0.00005 0.00007 1.91443 A12 1.93393 0.00004 0.00031 0.00012 0.00043 1.93436 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 -1.95183 0.00002 0.00004 0.00022 0.00026 -1.95157 D5 1.94922 0.00000 0.00011 -0.00002 0.00009 1.94932 D6 -0.00087 0.00000 0.00003 0.00007 0.00010 -0.00077 D7 -1.94414 0.00002 -0.00007 0.00023 0.00015 -1.94399 D8 1.96635 0.00002 0.00033 0.00008 0.00041 1.96676 D9 -0.00091 0.00000 0.00003 0.00007 0.00010 -0.00081 D10 0.00086 0.00000 -0.00003 -0.00007 -0.00010 0.00076 D11 1.92617 -0.00002 0.00003 -0.00020 -0.00018 1.92600 D12 -1.94747 0.00001 -0.00004 0.00007 0.00003 -1.94743 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=-1.588880D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0967 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0971 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2942 -DE/DX = 0.0 ! ! R4 R(1,8) 2.433 -DE/DX = 0.0001 ! ! R5 R(2,5) 2.3013 -DE/DX = 0.0002 ! ! R6 R(2,6) 2.0984 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2319 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4448 -DE/DX = -0.0001 ! ! A1 A(3,1,4) 120.4739 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.5558 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.8271 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5102 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.8241 -DE/DX = 0.0 ! ! A6 A(5,1,8) 91.9196 -DE/DX = -0.0001 ! ! A7 A(5,2,6) 108.5577 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.6047 -DE/DX = 0.0 ! ! A9 A(5,2,8) 91.4438 -DE/DX = -0.0001 ! ! A10 A(6,2,7) 122.3456 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.6842 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.806 -DE/DX = 0.0 ! ! A13 A(1,5,2) 91.6335 -DE/DX = 0.0 ! ! A14 A(1,8,2) 85.003 -DE/DX = 0.0001 ! ! D1 D(3,1,5,2) 112.9716 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -112.8549 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 0.0525 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.8315 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.6823 -DE/DX = 0.0 ! ! D6 D(5,1,8,2) -0.0496 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) -111.3912 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 112.6636 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -0.0522 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 0.0494 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 110.3617 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -111.5816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -6.929036 1.356726 0.002740 2 13 0 -4.598942 3.687145 -0.011350 3 17 0 -7.704653 0.671459 1.826177 4 17 0 -7.709893 0.659458 -1.814339 5 17 0 -6.899938 3.650746 -0.005774 6 17 0 -3.938287 4.430002 1.836642 7 35 0 -3.867579 4.501882 -1.956265 8 35 0 -4.498663 1.244383 -0.000366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.096687 4.702798 0.000000 4 Cl 2.097069 4.700604 3.640539 0.000000 5 Cl 2.294220 2.301291 3.588838 3.588138 0.000000 6 Cl 4.663990 2.098423 5.320928 6.463102 3.573950 7 Br 4.806477 2.231901 6.610760 5.435784 3.704599 8 Br 2.432970 2.444844 3.734016 3.734252 3.399520 6 7 8 6 Cl 0.000000 7 Br 3.794247 0.000000 8 Br 3.719784 3.851637 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 -3.358887 1.310155 -0.401036 4 17 0 -2.550232 -2.233649 -0.198396 5 17 0 -0.301165 0.057168 -1.801079 6 17 0 1.820836 2.525482 -0.325390 7 35 0 2.774055 -1.141248 -0.118560 8 35 0 -0.391694 0.231532 1.592758 --------------------------------------------------------------------- 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 0.00001 -0.00003 0.00064 40 2S 0.00002 0.00002 0.00000 0.00000 0.00001 41 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 2PY -0.00001 0.00000 0.00000 0.00000 0.00000 43 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 44 3S 0.00008 0.00005 -0.00001 0.00000 -0.00002 45 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 46 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 47 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 48 4S -0.00049 -0.00047 0.00002 -0.00002 -0.00002 49 4PX -0.00022 -0.00006 -0.00001 0.00001 -0.00002 50 4PY -0.00003 0.00004 -0.00001 0.00000 -0.00002 51 4PZ -0.00020 -0.00002 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00005 0.00001 0.00000 0.00001 53 5YY 0.00003 0.00005 0.00001 0.00000 0.00002 54 5ZZ 0.00003 0.00005 0.00000 0.00000 0.00002 55 5XY 0.00001 0.00001 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00002 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00012 0.99600 59 2S 0.00002 -0.00003 0.00000 0.00000 0.01516 60 2PX 0.00000 -0.00001 0.00000 0.00000 0.00001 61 2PY 0.00001 0.00000 0.00000 0.00000 0.00004 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00008 -0.00005 -0.00001 -0.00001 -0.02106 64 3PX 0.00002 0.00002 0.00001 0.00000 -0.00002 65 3PY -0.00004 -0.00001 0.00001 0.00000 -0.00006 66 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 4S -0.00045 0.00058 0.00002 0.00005 0.00184 68 4PX -0.00021 0.00003 -0.00001 0.00001 0.00002 69 4PY -0.00009 0.00008 0.00000 0.00001 0.00006 70 4PZ -0.00019 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00006 0.00000 0.00000 0.00753 72 5YY 0.00001 -0.00006 0.00001 0.00000 0.00751 73 5ZZ 0.00003 -0.00004 0.00000 0.00000 0.00753 74 5XY -0.00002 0.00000 0.00000 0.00000 -0.00001 75 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.99600 -0.00001 -0.00001 78 2S 0.00006 0.00002 0.01517 0.00000 0.00000 79 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 81 2PZ -0.00002 0.00001 0.00004 0.00000 0.00000 82 3S 0.00014 0.00009 -0.02104 -0.00001 -0.00001 83 3PX 0.00000 0.00006 0.00000 0.00001 0.00000 84 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00009 -0.00005 -0.00004 0.00001 0.00001 86 4S -0.00129 -0.00063 0.00169 0.00002 0.00002 87 4PX -0.00002 -0.00046 0.00000 -0.00001 0.00000 88 4PY -0.00003 0.00016 0.00000 0.00000 0.00000 89 4PZ -0.00059 -0.00004 -0.00001 -0.00001 -0.00001 90 5XX 0.00010 0.00001 0.00754 0.00001 0.00001 91 5YY 0.00010 0.00004 0.00756 0.00000 0.00000 92 5ZZ 0.00014 0.00002 0.00753 0.00001 0.00001 93 5XY 0.00000 0.00002 -0.00001 0.00000 0.00000 94 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00001 0.99600 -0.00012 97 2S 0.00002 -0.00001 0.00000 0.01516 0.00000 98 2PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 99 2PY -0.00001 0.00000 0.00000 -0.00004 0.00000 100 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 3S 0.00008 0.00001 -0.00001 -0.02106 0.00000 102 3PX -0.00002 0.00010 -0.00001 0.00002 0.00000 103 3PY 0.00004 -0.00003 -0.00001 0.00006 0.00000 104 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 4S -0.00049 0.00022 0.00002 0.00184 0.00005 106 4PX 0.00021 -0.00035 0.00001 -0.00003 -0.00001 107 4PY 0.00008 0.00027 0.00000 -0.00006 -0.00001 108 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00001 -0.00001 0.00001 0.00753 -0.00001 110 5YY 0.00001 -0.00008 0.00001 0.00751 -0.00001 111 5ZZ 0.00003 -0.00004 0.00000 0.00753 -0.00001 112 5XY -0.00002 0.00002 0.00000 -0.00001 0.00000 113 5XZ -0.00001 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00073 0.99489 0.00000 0.00000 0.00000 116 2S 0.00011 0.03257 -0.00001 0.00001 0.00000 117 3S -0.00031 -0.04424 0.00002 -0.00002 -0.00001 118 4S -0.00035 -0.04459 0.00003 -0.00001 -0.00001 119 5S 0.00020 -0.02263 0.00002 0.00004 0.00001 120 6S -0.00138 -0.02833 0.00003 -0.00017 -0.00007 121 7PX 0.00000 -0.00002 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00009 0.00000 0.00000 0.00000 125 8PY 0.00001 -0.00007 0.00000 0.00000 0.00000 126 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 9PX -0.00004 -0.00045 -0.00001 -0.00001 0.00000 128 9PY -0.00003 0.00037 0.00000 0.00000 0.00000 129 9PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 130 10PX 0.00031 0.00129 0.00001 0.00003 -0.00001 131 10PY -0.00004 -0.00105 0.00001 0.00002 -0.00001 132 10PZ -0.00018 0.00003 0.00000 0.00000 0.00000 133 11XX 0.00036 0.04265 -0.00003 0.00002 0.00001 134 11YY 0.00035 0.04264 -0.00003 0.00002 0.00001 135 11ZZ 0.00035 0.04264 -0.00003 0.00002 0.00001 136 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 11XZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00001 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00025 0.01266 -0.00001 0.00004 0.00002 140 12YY 0.00031 0.01274 0.00000 0.00004 0.00001 141 12ZZ 0.00033 0.01274 -0.00001 0.00005 0.00001 142 12XY 0.00001 0.00007 0.00000 -0.00001 0.00000 143 12XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 144 12YZ -0.00004 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.99491 -0.00069 0.00000 0.00000 0.00000 146 2S 0.03265 0.00006 -0.00001 -0.00001 -0.00001 147 3S -0.04448 -0.00024 0.00003 0.00002 0.00002 148 4S -0.04487 -0.00029 0.00003 0.00003 0.00003 149 5S -0.02268 0.00032 0.00002 0.00001 0.00001 150 6S -0.02875 -0.00157 0.00006 0.00004 0.00005 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 155 8PY 0.00001 0.00001 0.00000 0.00000 0.00000 156 8PZ 0.00009 -0.00001 0.00000 0.00000 0.00000 157 9PX 0.00002 0.00009 0.00000 0.00001 -0.00001 158 9PY -0.00003 -0.00005 0.00000 0.00000 0.00000 159 9PZ -0.00049 0.00002 0.00000 -0.00001 -0.00001 160 10PX -0.00006 -0.00046 0.00000 -0.00001 0.00000 161 10PY 0.00008 0.00020 0.00000 0.00001 0.00000 162 10PZ 0.00141 0.00011 0.00000 0.00000 0.00000 163 11XX 0.04293 0.00029 -0.00004 -0.00003 -0.00003 164 11YY 0.04292 0.00028 -0.00004 -0.00003 -0.00002 165 11ZZ 0.04293 0.00029 -0.00003 -0.00003 -0.00003 166 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.01286 0.00025 -0.00001 -0.00001 -0.00001 170 12YY 0.01298 0.00037 -0.00002 -0.00001 -0.00001 171 12ZZ 0.01286 0.00030 -0.00005 0.00000 0.00000 172 12XY -0.00003 0.00006 0.00000 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11YY 0.00000 0.00000 0.00000 0.00000 -0.00975 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00975 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00001 0.00000 0.00000 0.00000 -0.00001 170 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 2S 4.75572 147 3S -1.89223 2.02029 148 4S -1.79585 2.63820 4.46657 149 5S -0.08349 0.02493 -0.05862 1.04440 150 6S -0.08403 0.11081 0.24613 0.53001 0.60459 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.59434 -0.73282 -1.23262 -0.08042 -0.12702 164 11YY 0.59487 -0.73419 -1.23580 -0.07377 -0.13319 165 11ZZ 0.59451 -0.73322 -1.23362 -0.08204 -0.12346 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00189 -0.01084 -0.05613 -0.00416 -0.08539 170 12YY 0.00188 -0.01060 -0.05454 -0.01422 -0.09268 171 12ZZ 0.00189 -0.01077 -0.05566 -0.00633 -0.08942 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30218 152 7PY 0.00000 2.30560 153 7PZ 0.00000 0.00000 2.30277 154 8PX -0.30763 0.00000 0.00000 2.44697 155 8PY 0.00000 -0.31125 0.00000 0.00000 2.47617 156 8PZ 0.00000 0.00000 -0.30819 0.00000 0.00000 157 9PX 0.00143 0.00000 0.00000 -0.11031 0.00000 158 9PY 0.00000 0.00204 0.00000 0.00000 -0.13083 159 9PZ 0.00000 0.00000 0.00155 0.00000 0.00000 160 10PX 0.00085 0.00000 0.00000 -0.03259 0.00000 161 10PY 0.00000 0.00089 0.00000 0.00000 -0.03926 162 10PZ 0.00000 0.00000 0.00081 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.45088 157 9PX 0.00000 0.64977 158 9PY 0.00000 0.00000 0.74755 159 9PZ -0.11331 0.00000 0.00000 0.66357 160 10PX 0.00000 0.31501 0.00000 0.00000 0.35767 161 10PY 0.00000 0.00000 0.39758 0.00000 0.00000 162 10PZ -0.03221 0.00000 0.00000 0.31686 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.48789 162 10PZ 0.00000 0.35603 163 11XX 0.00000 0.00000 2.71781 164 11YY 0.00000 0.00000 -0.08477 2.72024 165 11ZZ 0.00000 0.00000 -0.08491 -0.08467 2.71843 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05709 0.01513 0.01463 170 12YY 0.00000 0.00000 0.01456 0.05741 0.01442 171 12ZZ 0.00000 0.00000 0.01464 0.01506 0.05654 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98229 167 11XZ 0.00000 1.98166 168 11YZ 0.00000 0.00000 1.98237 169 12XX 0.00000 0.00000 0.00000 0.09031 170 12YY 0.00000 0.00000 0.00000 0.02884 0.08702 171 12ZZ 0.00000 0.00000 0.00000 0.02903 0.02827 172 12XY 0.00844 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00885 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00836 0.00000 0.00000 171 172 173 174 171 12ZZ 0.09366 172 12XY 0.00000 0.00141 173 12XZ 0.00000 0.00000 0.00557 174 12YZ 0.00000 0.00000 0.00000 0.00349 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 1.98842 41 2PX 1.99086 42 2PY 1.99082 43 2PZ 1.99170 44 3S 1.45739 45 3PX 1.19794 46 3PY 1.18976 47 3PZ 1.25733 48 4S 0.53676 49 4PX 0.50340 50 4PY 0.49235 51 4PZ 0.63505 52 5XX -0.01144 53 5YY -0.00998 54 5ZZ -0.02020 55 5XY 0.00521 56 5XZ 0.00109 57 5YZ 0.00113 58 4 Cl 1S 1.99864 59 2S 1.98842 60 2PX 1.99150 61 2PY 1.99016 62 2PZ 1.99171 63 3S 1.45729 64 3PX 1.25606 65 3PY 1.13029 66 3PZ 1.25869 67 4S 0.53712 68 4PX 0.59503 69 4PY 0.39993 70 4PZ 0.63700 71 5XX -0.01943 72 5YY 0.00032 73 5ZZ -0.02035 74 5XY 0.00311 75 5XZ 0.00025 76 5YZ 0.00186 77 5 Cl 1S 1.99864 78 2S 1.98851 79 2PX 1.99018 80 2PY 1.99192 81 2PZ 1.99087 82 3S 1.45628 83 3PX 1.17588 84 3PY 1.30047 85 3PZ 1.20589 86 4S 0.53688 87 4PX 0.45717 88 4PY 0.61267 89 4PZ 0.48382 90 5XX -0.00409 91 5YY -0.02276 92 5ZZ -0.00728 93 5XY 0.00079 94 5XZ 0.00672 95 5YZ 0.00187 96 6 Cl 1S 1.99864 97 2S 1.98843 98 2PX 1.99153 99 2PY 1.99013 100 2PZ 1.99171 101 3S 1.45751 102 3PX 1.25915 103 3PY 1.12748 104 3PZ 1.25768 105 4S 0.53739 106 4PX 0.59714 107 4PY 0.39679 108 4PZ 0.63687 109 5XX -0.01970 110 5YY 0.00060 111 5ZZ -0.02029 112 5XY 0.00293 113 5XZ 0.00023 114 5YZ 0.00194 115 7 Br 1S 2.00285 116 2S 2.19069 117 3S 0.73306 118 4S 1.66325 119 5S 1.19767 120 6S 0.70575 121 7PX 1.99701 122 7PY 1.99703 123 7PZ 1.99728 124 8PX 1.99303 125 8PY 1.99295 126 8PZ 1.99368 127 9PX 0.94563 128 9PY 0.93347 129 9PZ 0.99634 130 10PX 0.74345 131 10PY 0.73061 132 10PZ 0.89288 133 11XX 1.05607 134 11YY 1.05616 135 11ZZ 1.05670 136 11XY 1.99035 137 11XZ 1.99073 138 11YZ 1.99069 139 12XX 0.08905 140 12YY 0.09229 141 12ZZ 0.07270 142 12XY 0.01833 143 12XZ 0.01191 144 12YZ 0.01205 145 8 Br 1S 2.00288 146 2S 2.19149 147 3S 0.73236 148 4S 1.66214 149 5S 1.21309 150 6S 0.66110 151 7PX 1.99685 152 7PY 1.99729 153 7PZ 1.99697 154 8PX 1.99273 155 8PY 1.99392 156 8PZ 1.99291 157 9PX 0.92716 158 9PY 1.03462 159 9PZ 0.94382 160 10PX 0.72189 161 10PY 0.87369 162 10PZ 0.70957 163 11XX 1.05624 164 11YY 1.05726 165 11ZZ 1.05634 166 11XY 1.99066 167 11XZ 1.99011 168 11YZ 1.99065 169 12XX 0.10271 170 12YY 0.07717 171 12ZZ 0.10821 172 12XY 0.01137 173 12XZ 0.02507 174 12YZ 0.01438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.237198 -0.017983 0.414997 0.414615 0.198121 -0.003376 2 Al -0.017983 11.247237 -0.003458 -0.003306 0.190662 0.411192 3 Cl 0.414997 -0.003458 16.839521 -0.018125 -0.018448 0.000013 4 Cl 0.414615 -0.003306 -0.018125 16.841188 -0.018496 -0.000003 5 Cl 0.198121 0.190662 -0.018448 -0.018496 16.897543 -0.019166 6 Cl -0.003376 0.411192 0.000013 -0.000003 -0.019166 16.844075 7 Br -0.003412 0.461708 -0.000002 -0.000008 -0.019609 -0.017630 8 Br 0.229651 0.221366 -0.018265 -0.018265 -0.046176 -0.018929 7 8 1 Al -0.003412 0.229651 2 Al 0.461708 0.221366 3 Cl -0.000002 -0.018265 4 Cl -0.000008 -0.018265 5 Cl -0.019609 -0.046176 6 Cl -0.017630 -0.018929 7 Br 34.741547 -0.018937 8 Br -0.018937 34.794226 Mulliken charges: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.196233 4 Cl -0.197600 5 Cl -0.164431 6 Cl -0.196176 7 Br -0.143658 8 Br -0.124671 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 -0.196233 4 Cl -0.197600 5 Cl -0.164431 6 Cl -0.196176 7 Br -0.143658 8 Br -0.124671 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= 1.736620454463D+03 E-N=-2.126842115101D+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 -100.48046 40 Cl 3 S Cor( 2S) 1.99978 -10.19458 41 Cl 3 S Val( 3S) 1.88888 -1.08526 42 Cl 3 S Ryd( 4S) 0.00015 0.71070 43 Cl 3 S Ryd( 5S) 0.00001 4.25095 44 Cl 3 px Cor( 2p) 1.99996 -7.22236 45 Cl 3 px Val( 3p) 1.84204 -0.35176 46 Cl 3 px Ryd( 4p) 0.00063 0.55244 47 Cl 3 py Cor( 2p) 1.99996 -7.22259 48 Cl 3 py Val( 3p) 1.83316 -0.35459 49 Cl 3 py Ryd( 4p) 0.00088 0.51763 50 Cl 3 pz Cor( 2p) 1.99999 -7.22057 51 Cl 3 pz Val( 3p) 1.92399 -0.33822 52 Cl 3 pz Ryd( 4p) 0.00032 0.52238 53 Cl 3 dxy Ryd( 3d) 0.00243 1.02945 54 Cl 3 dxz Ryd( 3d) 0.00063 0.87543 55 Cl 3 dyz Ryd( 3d) 0.00069 0.87977 56 Cl 3 dx2y2 Ryd( 3d) 0.00131 0.89853 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91444 58 Cl 4 S Cor( 1S) 2.00000 -100.48090 59 Cl 4 S Cor( 2S) 1.99978 -10.19467 60 Cl 4 S Val( 3S) 1.88893 -1.08544 61 Cl 4 S Ryd( 4S) 0.00015 0.70967 62 Cl 4 S Ryd( 5S) 0.00001 4.25226 63 Cl 4 px Cor( 2p) 1.99998 -7.22092 64 Cl 4 px Val( 3p) 1.91476 -0.33959 65 Cl 4 px Ryd( 4p) 0.00033 0.57232 66 Cl 4 py Cor( 2p) 1.99994 -7.22450 67 Cl 4 py Val( 3p) 1.75915 -0.36751 68 Cl 4 py Ryd( 4p) 0.00119 0.49669 69 Cl 4 pz Cor( 2p) 1.99999 -7.22076 70 Cl 4 pz Val( 3p) 1.92586 -0.33825 71 Cl 4 pz Ryd( 4p) 0.00031 0.52285 72 Cl 4 dxy Ryd( 3d) 0.00166 0.93823 73 Cl 4 dxz Ryd( 3d) 0.00013 0.86055 74 Cl 4 dyz Ryd( 3d) 0.00114 0.89003 75 Cl 4 dx2y2 Ryd( 3d) 0.00210 0.99146 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91607 77 Cl 5 S Cor( 1S) 2.00000 -100.50900 78 Cl 5 S Cor( 2S) 1.99979 -10.28215 79 Cl 5 S Val( 3S) 1.86693 -1.12244 80 Cl 5 S Ryd( 4S) 0.00060 0.77568 81 Cl 5 S Ryd( 5S) 0.00001 4.20468 82 Cl 5 px Cor( 2p) 1.99994 -7.27741 83 Cl 5 px Val( 3p) 1.77388 -0.40778 84 Cl 5 px Ryd( 4p) 0.00014 0.65306 85 Cl 5 py Cor( 2p) 1.99998 -7.27388 86 Cl 5 py Val( 3p) 1.94340 -0.39122 87 Cl 5 py Ryd( 4p) 0.00012 0.52942 88 Cl 5 pz Cor( 2p) 1.99997 -7.27687 89 Cl 5 pz Val( 3p) 1.84369 -0.41582 90 Cl 5 pz Ryd( 4p) 0.00019 0.57706 91 Cl 5 dxy Ryd( 3d) 0.00032 0.83156 92 Cl 5 dxz Ryd( 3d) 0.00324 0.97488 93 Cl 5 dyz Ryd( 3d) 0.00126 0.82669 94 Cl 5 dx2y2 Ryd( 3d) 0.00046 0.86723 95 Cl 5 dz2 Ryd( 3d) 0.00183 0.84522 96 Cl 6 S Cor( 1S) 2.00000 -100.48370 97 Cl 6 S Cor( 2S) 1.99978 -10.18321 98 Cl 6 S Val( 3S) 1.88552 -1.09212 99 Cl 6 S Ryd( 4S) 0.00019 0.70067 100 Cl 6 S Ryd( 5S) 0.00001 4.25494 101 Cl 6 px Cor( 2p) 1.99998 -7.22115 102 Cl 6 px Val( 3p) 1.91737 -0.33912 103 Cl 6 px Ryd( 4p) 0.00030 0.60108 104 Cl 6 py Cor( 2p) 1.99994 -7.22489 105 Cl 6 py Val( 3p) 1.75979 -0.36921 106 Cl 6 py Ryd( 4p) 0.00118 0.50719 107 Cl 6 pz Cor( 2p) 1.99999 -7.22108 108 Cl 6 pz Val( 3p) 1.92350 -0.33841 109 Cl 6 pz Ryd( 4p) 0.00036 0.51968 110 Cl 6 dxy Ryd( 3d) 0.00160 0.93186 111 Cl 6 dxz Ryd( 3d) 0.00012 0.86038 112 Cl 6 dyz Ryd( 3d) 0.00117 0.89227 113 Cl 6 dx2y2 Ryd( 3d) 0.00215 0.99832 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91454 115 Br 7 S Cor( 1S) 2.00000 -476.57452 116 Br 7 S Cor( 2S) 1.99992 -68.01733 117 Br 7 S Cor( 3S) 1.99980 -8.35992 118 Br 7 S Val( 4S) 1.88363 -1.15331 119 Br 7 S Ryd( 6S) 0.00021 19.18038 120 Br 7 S Ryd( 5S) 0.00018 0.71352 121 Br 7 S Ryd( 8S) 0.00000 43.79542 122 Br 7 S Ryd( 7S) 0.00000 23.03439 123 Br 7 px Cor( 2p) 1.99999 -55.09099 124 Br 7 px Cor( 3p) 1.99994 -7.85527 125 Br 7 px Val( 4p) 1.81002 -0.32762 126 Br 7 px Ryd( 5p) 0.00040 0.80536 127 Br 7 py Cor( 2p) 1.99999 -55.09111 128 Br 7 py Cor( 3p) 1.99993 -7.85571 129 Br 7 py Val( 4p) 1.79155 -0.33041 130 Br 7 py Ryd( 5p) 0.00055 0.71687 131 Br 7 pz Cor( 2p) 2.00000 -55.09012 132 Br 7 pz Cor( 3p) 1.99998 -7.85291 133 Br 7 pz Val( 4p) 1.91159 -0.31601 134 Br 7 pz Ryd( 5p) 0.00020 0.56317 135 Br 7 dxy Cor( 3d) 1.99996 -2.66380 136 Br 7 dxy Ryd( 4d) 0.00242 0.72652 137 Br 7 dxz Cor( 3d) 1.99999 -2.66093 138 Br 7 dxz Ryd( 4d) 0.00115 0.49405 139 Br 7 dyz Cor( 3d) 1.99999 -2.66136 140 Br 7 dyz Ryd( 4d) 0.00136 0.50384 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66366 142 Br 7 dx2y2 Ryd( 4d) 0.00240 0.55356 143 Br 7 dz2 Cor( 3d) 1.99999 -2.66034 144 Br 7 dz2 Ryd( 4d) 0.00077 0.54813 145 Br 8 S Cor( 1S) 2.00000 -476.60123 146 Br 8 S Cor( 2S) 1.99992 -68.15055 147 Br 8 S Cor( 3S) 1.99980 -8.38051 148 Br 8 S Val( 4S) 1.86660 -1.17464 149 Br 8 S Ryd( 5S) 0.00065 2.40041 150 Br 8 S Ryd( 6S) 0.00010 17.92401 151 Br 8 S Ryd( 8S) 0.00000 44.28551 152 Br 8 S Ryd( 7S) 0.00000 22.41048 153 Br 8 px Cor( 2p) 1.99999 -54.62210 154 Br 8 px Cor( 3p) 1.99991 -8.43029 155 Br 8 px Val( 4p) 1.73266 -0.37417 156 Br 8 px Ryd( 5p) 0.00014 0.70463 157 Br 8 py Cor( 2p) 2.00000 -54.62016 158 Br 8 py Cor( 3p) 1.99998 -8.42623 159 Br 8 py Val( 4p) 1.93087 -0.36279 160 Br 8 py Ryd( 5p) 0.00008 0.56912 161 Br 8 pz Cor( 2p) 1.99999 -54.62169 162 Br 8 pz Cor( 3p) 1.99995 -8.43041 163 Br 8 pz Val( 4p) 1.79189 -0.38660 164 Br 8 pz Ryd( 5p) 0.00019 0.83570 165 Br 8 dxy Cor( 3d) 1.99999 -2.71334 166 Br 8 dxy Ryd( 4d) 0.00048 0.48090 167 Br 8 dxz Cor( 3d) 1.99994 -2.71737 168 Br 8 dxz Ryd( 4d) 0.00432 0.72179 169 Br 8 dyz Cor( 3d) 1.99999 -2.71328 170 Br 8 dyz Ryd( 4d) 0.00286 0.47822 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.71336 172 Br 8 dx2y2 Ryd( 4d) 0.00060 0.51787 173 Br 8 dz2 Cor( 3d) 1.99998 -2.71595 174 Br 8 dz2 Ryd( 4d) 0.00367 0.54054 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.37532 9.99930 1.55457 0.07080 11.62468 Al 2 1.28643 9.99936 1.63907 0.07514 11.71357 Cl 3 -0.49560 9.99970 7.48807 0.00784 17.49560 Cl 4 -0.49623 9.99970 7.48870 0.00783 17.49623 Cl 5 -0.43577 9.99969 7.42791 0.00817 17.43577 Cl 6 -0.49375 9.99970 7.48617 0.00788 17.49375 Br 7 -0.40589 27.99946 7.39679 0.00964 35.40589 Br 8 -0.33451 27.99939 7.32202 0.01310 35.33451 ======================================================================= * 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( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.87)4p( 5.46)4d( 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. (1.97691) BD ( 1)Al 1 -Cl 3 ( 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 3 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 2. (1.97690) BD ( 1)Al 1 -Cl 4 ( 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 4 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 3. (1.96928) BD ( 1)Al 1 -Cl 5 ( 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 5 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 4. (1.96232) BD ( 1)Al 1 -Br 8 ( 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 8 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 5 ( 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 5 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. (1.97634) BD ( 1)Al 2 -Cl 6 ( 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 6 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 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. (1.96224) BD ( 1)Al 2 -Br 8 ( 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 8 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 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. (1.99978) CR ( 2)Cl 3 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 21. (1.99996) CR ( 3)Cl 3 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 22. (1.99996) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 5 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 31. (1.99994) 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. (1.99998) 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 33. (1.99997) CR ( 5)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 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)Cl 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 35. (1.99978) CR ( 2)Cl 6 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 36. (1.99998) CR ( 3)Cl 6 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 37. (1.99994) CR ( 4)Cl 6 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 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (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 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 47. (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 48. (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 49. (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 50. (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 51. (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 52. (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 53. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 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 55. (1.99980) CR ( 3)Br 8 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 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 57. (1.99991) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 58. (2.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 59. (1.99998) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 60. (1.99999) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99995) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 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 62. (1.99999) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 63. (1.99994) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 65. (1.99998) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 66. (1.99998) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98461) LP ( 1)Cl 3 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 68. (1.93394) LP ( 2)Cl 3 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 69. (1.92703) LP ( 3)Cl 3 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 70. (1.98463) LP ( 1)Cl 4 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 71. (1.93406) LP ( 2)Cl 4 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 72. (1.92723) LP ( 3)Cl 4 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 73. (1.98222) LP ( 1)Cl 5 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 74. (1.95388) LP ( 2)Cl 5 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 75. (1.98316) LP ( 1)Cl 6 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 76. (1.93242) LP ( 2)Cl 6 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 77. (1.92602) LP ( 3)Cl 6 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 78. (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 79. (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 80. (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 81. (1.98130) LP ( 1)Br 8 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 82. (1.94474) LP ( 2)Br 8 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 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. (0.00023) RY*( 1)Cl 3 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 104. (0.00014) RY*( 2)Cl 3 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 105. (0.00010) RY*( 3)Cl 3 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 106. (0.00011) RY*( 4)Cl 3 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 107. (0.00006) RY*( 5)Cl 3 s( 0.10%)p99.99( 90.67%)d95.33( 9.23%) 108. (0.00003) RY*( 6)Cl 3 s( 9.70%)p 6.46( 62.69%)d 2.85( 27.61%) 109. (0.00001) RY*( 7)Cl 3 s( 16.97%)p 1.75( 29.78%)d 3.14( 53.25%) 110. (0.00001) RY*( 8)Cl 3 s( 0.03%)p99.99( 5.41%)d99.99( 94.55%) 111. (0.00000) RY*( 9)Cl 3 s( 95.65%)p 0.03( 2.75%)d 0.02( 1.60%) 112. (0.00001) RY*(10)Cl 3 s( 11.67%)p 0.94( 11.03%)d 6.62( 77.30%) 113. (0.00023) RY*( 1)Cl 4 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 114. (0.00015) RY*( 2)Cl 4 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 115. (0.00011) RY*( 3)Cl 4 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 116. (0.00010) RY*( 4)Cl 4 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 117. (0.00006) RY*( 5)Cl 4 s( 0.11%)p99.99( 90.40%)d88.39( 9.49%) 118. (0.00003) RY*( 6)Cl 4 s( 12.61%)p 5.13( 64.73%)d 1.80( 22.66%) 119. (0.00001) RY*( 7)Cl 4 s( 0.06%)p92.30( 5.14%)d99.99( 94.81%) 120. (0.00001) RY*( 8)Cl 4 s( 21.86%)p 1.32( 28.84%)d 2.26( 49.30%) 121. (0.00000) RY*( 9)Cl 4 s( 96.02%)p 0.03( 3.09%)d 0.01( 0.89%) 122. (0.00000) RY*(10)Cl 4 s( 2.07%)p 5.21( 10.80%)d42.06( 87.13%) 123. (0.00040) RY*( 1)Cl 5 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 124. (0.00031) RY*( 2)Cl 5 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 125. (0.00028) RY*( 3)Cl 5 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 126. (0.00024) RY*( 4)Cl 5 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 127. (0.00017) RY*( 5)Cl 5 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 128. (0.00013) RY*( 6)Cl 5 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 129. (0.00012) RY*( 7)Cl 5 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 130. (0.00005) RY*( 8)Cl 5 s( 0.05%)p99.99( 92.16%)d99.99( 7.78%) 131. (0.00002) RY*( 9)Cl 5 s( 8.45%)p 4.57( 38.57%)d 6.27( 52.99%) 132. (0.00000) RY*(10)Cl 5 s( 96.17%)p 0.04( 3.38%)d 0.00( 0.44%) 133. (0.00026) RY*( 1)Cl 6 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 134. (0.00014) RY*( 2)Cl 6 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 135. (0.00013) RY*( 3)Cl 6 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 136. (0.00011) RY*( 4)Cl 6 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 137. (0.00007) RY*( 5)Cl 6 s( 0.25%)p99.99( 52.84%)d99.99( 46.91%) 138. (0.00004) RY*( 6)Cl 6 s( 8.04%)p 8.64( 69.42%)d 2.80( 22.54%) 139. (0.00002) RY*( 7)Cl 6 s( 16.67%)p 2.80( 46.69%)d 2.20( 36.64%) 140. (0.00000) RY*( 8)Cl 6 s( 96.32%)p 0.03( 3.09%)d 0.01( 0.59%) 141. (0.00001) RY*( 9)Cl 6 s( 0.17%)p29.84( 5.04%)d99.99( 94.79%) 142. (0.00000) RY*(10)Cl 6 s( 0.97%)p 1.02( 0.98%)d99.99( 98.05%) 143. (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 144. (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 145. (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 146. (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 147. (0.00005) RY*( 5)Br 7 s( 3.52%)p17.15( 60.43%)d10.23( 36.05%) 148. (0.00004) RY*( 6)Br 7 s( 26.02%)p 2.48( 64.65%)d 0.36( 9.32%) 149. (0.00004) RY*( 7)Br 7 s( 33.71%)p 1.03( 34.68%)d 0.94( 31.61%) 150. (0.00002) RY*( 8)Br 7 s( 4.00%)p 8.79( 35.18%)d15.20( 60.82%) 151. (0.00001) RY*( 9)Br 7 s( 58.96%)p 0.46( 27.03%)d 0.24( 14.01%) 152. (0.00001) RY*(10)Br 7 s( 12.01%)p 0.42( 5.05%)d 6.91( 82.94%) 153. (0.00000) RY*(11)Br 7 s( 96.35%)p 0.01( 1.13%)d 0.03( 2.52%) 154. (0.00000) RY*(12)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 155. (0.00049) RY*( 1)Br 8 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 156. (0.00044) RY*( 2)Br 8 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 157. (0.00041) RY*( 3)Br 8 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 158. (0.00036) RY*( 4)Br 8 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 159. (0.00023) RY*( 5)Br 8 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 160. (0.00019) RY*( 6)Br 8 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 161. (0.00008) RY*( 7)Br 8 s( 0.07%)p99.99( 81.62%)d99.99( 18.31%) 162. (0.00002) RY*( 8)Br 8 s( 48.52%)p 0.14( 6.75%)d 0.92( 44.73%) 163. (0.00003) RY*( 9)Br 8 s( 0.11%)p99.99( 98.67%)d10.91( 1.22%) 164. (0.00000) RY*(10)Br 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 165. (0.00001) RY*(11)Br 8 s( 56.07%)p 0.64( 35.65%)d 0.15( 8.28%) 166. (0.00000) RY*(12)Br 8 s( 99.59%)p 0.00( 0.21%)d 0.00( 0.20%) 167. (0.07630) BD*( 1)Al 1 -Cl 3 ( 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 3 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 168. (0.07633) BD*( 1)Al 1 -Cl 4 ( 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 4 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 169. (0.12731) BD*( 1)Al 1 -Cl 5 ( 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 5 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 170. (0.12415) BD*( 1)Al 1 -Br 8 ( 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 8 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 5 ( 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 5 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. (0.08453) BD*( 1)Al 2 -Cl 6 ( 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 6 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 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. (0.13686) BD*( 1)Al 2 -Br 8 ( 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 8 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 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 94.8 132.7 94.4 135.0 2.4 84.7 313.7 1.1 2. BD ( 1)Al 1 -Cl 4 89.3 253.2 89.0 250.8 2.4 90.2 72.2 1.2 3. BD ( 1)Al 1 -Cl 5 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 4. BD ( 1)Al 1 -Br 8 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 5. BD ( 1)Al 2 -Cl 5 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 6. BD ( 1)Al 2 -Cl 6 94.0 74.7 93.5 71.7 3.0 -- -- -- 7. BD ( 1)Al 2 -Br 7 88.4 312.4 88.1 315.3 2.9 -- -- -- 8. BD ( 1)Al 2 -Br 8 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 67. LP ( 1)Cl 3 -- -- 94.0 130.7 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 91.2 222.7 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 174.9 326.2 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 88.3 255.1 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 94.2 163.2 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 175.7 334.8 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 176.7 285.2 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 93.2 102.7 -- -- -- -- 75. LP ( 1)Cl 6 -- -- 93.2 75.7 -- -- -- -- 76. LP ( 2)Cl 6 -- -- 89.2 344.8 -- -- -- -- 77. LP ( 3)Cl 6 -- -- 175.9 266.4 -- -- -- -- 79. LP ( 2)Br 7 -- -- 92.4 42.2 -- -- -- -- 80. LP ( 3)Br 7 -- -- 177.2 252.7 -- -- -- -- 81. LP ( 1)Br 8 -- -- 3.4 127.8 -- -- -- -- 82. LP ( 2)Br 8 -- -- 93.2 102.7 -- -- -- -- 169. BD*( 1)Al 1 -Cl 5 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 170. BD*( 1)Al 1 -Br 8 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 171. BD*( 1)Al 2 -Cl 5 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 174. BD*( 1)Al 2 -Br 8 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 / 85. RY*( 3)Al 1 0.78 1.14 0.027 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.87 0.83 0.024 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.81 0.75 0.034 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.66 0.73 0.032 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 0.87 0.83 0.024 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.75 0.034 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.66 0.73 0.032 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.18 0.78 0.027 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.19 0.78 0.027 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 8 2.40 0.68 0.037 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 5 0.85 0.69 0.022 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.53 0.77 0.018 3. BD ( 1)Al 1 -Cl 5 /173. BD*( 1)Al 2 -Br 7 0.61 0.75 0.019 3. BD ( 1)Al 1 -Cl 5 /174. BD*( 1)Al 2 -Br 8 2.04 0.67 0.034 4. BD ( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 0.68 1.02 0.024 4. BD ( 1)Al 1 -Br 8 / 94. RY*( 2)Al 2 0.51 1.00 0.020 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.23 0.74 0.027 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.24 0.74 0.027 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 2.88 0.66 0.040 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 2.76 0.65 0.039 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 0.63 0.73 0.019 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 0.73 0.70 0.020 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 0.88 0.63 0.022 5. BD ( 1)Al 2 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 0.62 0.79 0.020 5. BD ( 1)Al 2 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.60 0.79 0.020 5. BD ( 1)Al 2 -Cl 5 /169. BD*( 1)Al 1 -Cl 5 0.84 0.71 0.022 5. BD ( 1)Al 2 -Cl 5 /170. BD*( 1)Al 1 -Br 8 1.84 0.69 0.033 5. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 1.27 0.78 0.029 5. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 2.54 0.68 0.038 6. BD ( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 0.56 1.12 0.022 6. BD ( 1)Al 2 -Cl 6 / 95. RY*( 3)Al 2 0.62 1.09 0.023 6. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 1.95 0.75 0.035 6. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 0.79 0.81 0.023 6. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.78 0.74 0.033 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 5 1.94 0.72 0.034 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.84 0.80 0.023 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 1.77 0.70 0.032 8. BD ( 1)Al 2 -Br 8 / 88. RY*( 6)Al 1 0.53 0.96 0.020 8. BD ( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 0.75 1.01 0.025 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.74 0.74 0.021 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.72 0.74 0.021 8. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Cl 5 2.53 0.67 0.038 8. BD ( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Br 8 0.85 0.65 0.021 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 3.03 0.66 0.041 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.32 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 1.15 0.71 0.026 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 5 0.97 4.96 0.064 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.72 4.94 0.055 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 5 0.86 4.95 0.060 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.64 4.93 0.052 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.59 10.62 0.071 20. CR ( 2)Cl 3 / 85. RY*( 3)Al 1 1.56 10.62 0.115 20. CR ( 2)Cl 3 / 87. RY*( 5)Al 1 0.61 10.44 0.071 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 1.55 10.62 0.115 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 0.55 10.44 0.068 30. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 0.62 10.68 0.073 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.55 10.68 0.069 30. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 0.70 10.66 0.078 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 1.22 10.58 0.102 35. CR ( 2)Cl 6 / 95. RY*( 3)Al 2 1.30 10.55 0.105 35. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.63 10.48 0.072 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 3.15 68.38 0.416 40. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.97 68.29 0.230 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.15 8.73 0.090 41. CR ( 3)Br 7 / 97. RY*( 5)Al 2 0.51 8.63 0.059 41. CR ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 6 0.52 8.47 0.061 54. CR ( 2)Br 8 / 84. RY*( 2)Al 1 1.41 68.55 0.279 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.53 68.55 0.171 54. CR ( 2)Br 8 / 94. RY*( 2)Al 2 1.48 68.53 0.286 54. CR ( 2)Br 8 /101. RY*( 9)Al 2 0.54 68.36 0.171 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.69 1.31 0.027 67. LP ( 1)Cl 3 / 85. RY*( 3)Al 1 1.69 1.31 0.042 67. LP ( 1)Cl 3 / 87. RY*( 5)Al 1 0.96 1.13 0.029 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.99 1.00 0.029 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 2.15 0.76 0.037 68. LP ( 2)Cl 3 / 85. RY*( 3)Al 1 0.54 0.76 0.018 68. LP ( 2)Cl 3 / 88. RY*( 6)Al 1 0.52 0.66 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 6.29 0.45 0.048 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.77 0.38 0.029 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.85 0.36 0.029 69. LP ( 3)Cl 3 / 84. RY*( 2)Al 1 1.25 0.74 0.027 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 1.74 0.76 0.033 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Cl 5 6.27 0.38 0.044 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Br 8 6.26 0.36 0.043 70. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.69 1.31 0.027 70. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 1.69 1.31 0.042 70. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.88 1.13 0.028 70. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.99 1.00 0.029 71. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.14 0.76 0.036 71. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 0.54 0.76 0.018 71. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.28 0.45 0.048 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.78 0.38 0.029 71. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.83 0.36 0.029 72. LP ( 3)Cl 4 / 84. RY*( 2)Al 1 1.24 0.74 0.027 72. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Cl 5 6.24 0.38 0.044 72. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 8 6.27 0.36 0.043 73. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.52 1.22 0.023 73. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 0.81 1.20 0.028 73. LP ( 1)Cl 5 / 90. RY*( 8)Al 1 0.55 1.09 0.022 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.60 1.20 0.024 73. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 0.94 1.18 0.030 73. LP ( 1)Cl 5 /100. RY*( 8)Al 2 0.56 1.12 0.022 74. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.68 0.51 0.033 74. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.70 0.51 0.033 74. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 2.78 0.50 0.034 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 2.66 0.47 0.032 75. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 1.48 1.28 0.039 75. LP ( 1)Cl 6 / 95. RY*( 3)Al 2 1.54 1.25 0.039 75. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.89 1.17 0.029 75. LP ( 1)Cl 6 /173. BD*( 1)Al 2 -Br 7 1.12 0.97 0.030 76. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 1.44 0.74 0.029 76. LP ( 2)Cl 6 / 95. RY*( 3)Al 2 1.21 0.70 0.026 76. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.69 0.61 0.019 76. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 3.04 0.37 0.030 76. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 7 6.42 0.42 0.047 76. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 2.91 0.35 0.029 77. LP ( 3)Cl 6 / 94. RY*( 2)Al 2 0.94 0.72 0.024 77. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 2.09 0.75 0.036 77. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 5 6.18 0.37 0.043 77. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 6.41 0.35 0.043 78. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.69 1.33 0.063 78. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.85 1.23 0.043 78. LP ( 1)Br 7 /172. BD*( 1)Al 2 -Cl 6 1.42 1.07 0.035 79. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.52 0.72 0.038 79. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.63 0.61 0.018 79. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 3.11 0.34 0.030 79. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 6 6.65 0.42 0.047 79. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Br 8 3.05 0.33 0.029 80. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.47 0.70 0.029 80. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.46 0.73 0.030 80. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 5 6.66 0.35 0.043 80. LP ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 81. LP ( 1)Br 8 / 83. RY*( 1)Al 1 0.52 1.31 0.023 81. LP ( 1)Br 8 / 84. RY*( 2)Al 1 1.46 1.28 0.039 81. LP ( 1)Br 8 / 89. RY*( 7)Al 1 0.78 1.11 0.026 81. LP ( 1)Br 8 / 93. RY*( 1)Al 2 0.60 1.28 0.025 81. LP ( 1)Br 8 / 94. RY*( 2)Al 2 1.62 1.26 0.040 81. LP ( 1)Br 8 / 99. RY*( 7)Al 2 0.77 1.13 0.026 82. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 2.97 0.48 0.034 82. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.99 0.48 0.034 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 3.06 0.47 0.034 82. LP ( 2)Br 8 /173. BD*( 1)Al 2 -Br 7 2.94 0.45 0.032 169. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 1.45 0.39 0.077 169. BD*( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 2.69 0.36 0.102 169. BD*( 1)Al 1 -Cl 5 /129. RY*( 7)Cl 5 0.83 0.53 0.074 169. BD*( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.00 0.08 0.035 169. BD*( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.01 0.08 0.035 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 0.66 0.40 0.053 170. BD*( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 2.25 0.38 0.096 170. BD*( 1)Al 1 -Br 8 /161. RY*( 7)Br 8 0.55 0.56 0.063 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.86 0.10 0.038 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.88 0.10 0.038 170. BD*( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 3.97 0.02 0.021 171. BD*( 1)Al 2 -Cl 5 / 93. RY*( 1)Al 2 1.57 0.37 0.075 171. BD*( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 3.02 0.35 0.102 171. BD*( 1)Al 2 -Cl 5 /126. RY*( 4)Cl 5 0.51 1.03 0.078 171. BD*( 1)Al 2 -Cl 5 /129. RY*( 7)Cl 5 0.81 0.54 0.071 171. BD*( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 1.92 0.08 0.033 171. BD*( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 2.82 0.05 0.033 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 0.72 0.39 0.052 174. BD*( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 2.42 0.37 0.094 174. BD*( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Cl 5 0.79 0.03 0.011 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 3.81 0.02 0.019 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.77 0.10 0.035 174. BD*( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.40 0.07 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97691 -0.71293 169(g),170(g),168(g),85(g) 2. BD ( 1)Al 1 -Cl 4 1.97690 -0.71309 169(g),170(g),167(g),85(g) 3. BD ( 1)Al 1 -Cl 5 1.96928 -0.66205 170(g),174(v),168(g),167(g) 171(g),173(v),172(v) 4. BD ( 1)Al 1 -Br 8 1.96232 -0.62059 169(g),171(v),168(g),167(g) 174(g),173(v),84(g),172(v) 94(v) 5. BD ( 1)Al 2 -Cl 5 1.96932 -0.67086 174(g),170(v),172(g),173(g) 169(g),167(v),168(v) 6. BD ( 1)Al 2 -Cl 6 1.97634 -0.72316 171(g),174(g),173(g),95(g) 93(g) 7. BD ( 1)Al 2 -Br 7 1.97080 -0.68620 171(g),174(g),95(g),172(g) 8. BD ( 1)Al 2 -Br 8 1.96224 -0.62789 171(g),169(v),172(g),173(g) 170(g),167(v),94(g),168(v) 88(v) 9. CR ( 1)Al 1 2.00000 -55.45056 10. CR ( 2)Al 1 1.99949 -4.92800 171(v),174(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 169(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 -100.48048 20. CR ( 2)Cl 3 1.99978 -10.19564 85(v),87(v),83(v) 21. CR ( 3)Cl 3 1.99996 -7.22235 22. CR ( 4)Cl 3 1.99996 -7.22258 23. CR ( 5)Cl 3 1.99999 -7.22057 24. CR ( 1)Cl 4 2.00000 -100.48092 25. CR ( 2)Cl 4 1.99978 -10.19573 85(v),83(v),87(v) 26. CR ( 3)Cl 4 1.99998 -7.22092 27. CR ( 4)Cl 4 1.99994 -7.22447 28. CR ( 5)Cl 4 1.99999 -7.22075 29. CR ( 1)Cl 5 2.00000 -100.50901 30. CR ( 2)Cl 5 1.99979 -10.28326 94(v),84(v),93(v) 31. CR ( 3)Cl 5 1.99994 -7.27739 32. CR ( 4)Cl 5 1.99998 -7.27390 33. CR ( 5)Cl 5 1.99997 -7.27687 34. CR ( 1)Cl 6 2.00000 -100.48372 35. CR ( 2)Cl 6 1.99978 -10.18433 95(v),93(v),98(v) 36. CR ( 3)Cl 6 1.99998 -7.22115 37. CR ( 4)Cl 6 1.99994 -7.22486 38. CR ( 5)Cl 6 1.99999 -7.22108 39. CR ( 1)Br 7 2.00000 -476.57452 40. CR ( 2)Br 7 1.99992 -68.01824 95(v),97(v) 41. CR ( 3)Br 7 1.99980 -8.36082 95(v),172(v),97(v) 42. CR ( 4)Br 7 1.99999 -55.09098 43. CR ( 5)Br 7 1.99994 -7.85525 44. CR ( 6)Br 7 1.99999 -55.09111 45. CR ( 7)Br 7 1.99993 -7.85569 46. CR ( 8)Br 7 2.00000 -55.09011 47. CR ( 9)Br 7 1.99998 -7.85290 48. CR ( 10)Br 7 1.99996 -2.66381 49. CR ( 11)Br 7 1.99999 -2.66093 50. CR ( 12)Br 7 1.99999 -2.66136 51. CR ( 13)Br 7 1.99998 -2.66366 52. CR ( 14)Br 7 1.99999 -2.66034 53. CR ( 1)Br 8 2.00000 -476.60123 54. CR ( 2)Br 8 1.99992 -68.15152 94(v),84(v),101(v),93(v) 55. CR ( 3)Br 8 1.99980 -8.38130 56. CR ( 4)Br 8 1.99999 -54.62210 57. CR ( 5)Br 8 1.99991 -8.43028 58. CR ( 6)Br 8 2.00000 -54.62016 59. CR ( 7)Br 8 1.99998 -8.42627 60. CR ( 8)Br 8 1.99999 -54.62169 61. CR ( 9)Br 8 1.99995 -8.43041 62. CR ( 10)Br 8 1.99999 -2.71334 63. CR ( 11)Br 8 1.99994 -2.71736 64. CR ( 12)Br 8 1.99999 -2.71328 65. CR ( 13)Br 8 1.99998 -2.71336 66. CR ( 14)Br 8 1.99998 -2.71595 67. LP ( 1)Cl 3 1.98461 -0.88357 85(v),168(v),87(v),83(v) 68. LP ( 2)Cl 3 1.93394 -0.33707 168(v),170(v),169(v),83(v) 85(v),88(v) 69. LP ( 3)Cl 3 1.92703 -0.33826 169(v),170(v),86(v),84(v) 70. LP ( 1)Cl 4 1.98463 -0.88370 85(v),167(v),87(v),83(v) 71. LP ( 2)Cl 4 1.93406 -0.33736 167(v),170(v),169(v),83(v) 85(v) 72. LP ( 3)Cl 4 1.92723 -0.33852 170(v),169(v),86(v),84(v) 73. LP ( 1)Cl 5 1.98222 -0.79743 94(v),84(v),93(v),100(v) 90(v),83(v) 74. LP ( 2)Cl 5 1.95388 -0.39046 172(v),168(v),167(v),173(v) 75. LP ( 1)Cl 6 1.98316 -0.88269 95(v),93(v),173(v),98(v) 76. LP ( 2)Cl 6 1.93242 -0.33705 173(v),171(v),174(v),93(v) 95(v),97(v) 77. LP ( 3)Cl 6 1.92602 -0.33852 174(v),171(v),96(v),94(v) 78. LP ( 1)Br 7 1.98106 -0.96486 95(v),97(v),172(v) 79. LP ( 2)Br 7 1.92218 -0.31470 172(v),171(v),174(v),93(v) 98(v) 80. LP ( 3)Br 7 1.91416 -0.31613 174(v),171(v),96(v),94(v) 81. LP ( 1)Br 8 1.98130 -0.88435 94(v),84(v),89(v),99(v) 93(v),83(v) 82. LP ( 2)Br 8 1.94474 -0.36229 172(v),168(v),167(v),173(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 0.00023 0.83074 104. RY*( 2)Cl 3 0.00014 0.84662 105. RY*( 3)Cl 3 0.00010 0.84996 106. RY*( 4)Cl 3 0.00011 0.62452 107. RY*( 5)Cl 3 0.00006 0.57537 108. RY*( 6)Cl 3 0.00003 0.82814 109. RY*( 7)Cl 3 0.00001 0.79412 110. RY*( 8)Cl 3 0.00001 0.84806 111. RY*( 9)Cl 3 0.00000 4.13961 112. RY*( 10)Cl 3 0.00001 0.81204 113. RY*( 1)Cl 4 0.00023 0.82841 114. RY*( 2)Cl 4 0.00015 0.84635 115. RY*( 3)Cl 4 0.00011 0.65661 116. RY*( 4)Cl 4 0.00010 0.81464 117. RY*( 5)Cl 4 0.00006 0.57725 118. RY*( 6)Cl 4 0.00003 0.78168 119. RY*( 7)Cl 4 0.00001 0.84777 120. RY*( 8)Cl 4 0.00001 0.82401 121. RY*( 9)Cl 4 0.00000 4.14793 122. RY*( 10)Cl 4 0.00000 0.82294 123. RY*( 1)Cl 5 0.00040 0.80669 124. RY*( 2)Cl 5 0.00031 0.82840 125. RY*( 3)Cl 5 0.00028 0.83488 126. RY*( 4)Cl 5 0.00024 1.05759 127. RY*( 5)Cl 5 0.00017 0.76639 128. RY*( 6)Cl 5 0.00013 0.63989 129. RY*( 7)Cl 5 0.00012 0.57266 130. RY*( 8)Cl 5 0.00005 0.58569 131. RY*( 9)Cl 5 0.00002 0.83964 132. RY*( 10)Cl 5 0.00000 4.15246 133. RY*( 1)Cl 6 0.00026 0.79243 134. RY*( 2)Cl 6 0.00014 0.80117 135. RY*( 3)Cl 6 0.00013 0.69096 136. RY*( 4)Cl 6 0.00011 0.75079 137. RY*( 5)Cl 6 0.00007 0.74276 138. RY*( 6)Cl 6 0.00004 0.76247 139. RY*( 7)Cl 6 0.00002 0.77354 140. RY*( 8)Cl 6 0.00000 4.16113 141. RY*( 9)Cl 6 0.00001 0.84893 142. RY*( 10)Cl 6 0.00000 0.85435 143. RY*( 1)Br 7 0.00027 0.72673 144. RY*( 2)Br 7 0.00021 0.84439 145. RY*( 3)Br 7 0.00015 0.55912 146. RY*( 4)Br 7 0.00010 0.54142 147. RY*( 5)Br 7 0.00005 0.52657 148. RY*( 6)Br 7 0.00004 5.43463 149. RY*( 7)Br 7 0.00004 1.78166 150. RY*( 8)Br 7 0.00002 1.19566 151. RY*( 9)Br 7 0.00001 12.59747 152. RY*( 10)Br 7 0.00001 0.67370 153. RY*( 11)Br 7 0.00000 43.66016 154. RY*( 12)Br 7 0.00000 23.09161 155. RY*( 1)Br 8 0.00049 0.57459 156. RY*( 2)Br 8 0.00044 0.76506 157. RY*( 3)Br 8 0.00041 0.56947 158. RY*( 4)Br 8 0.00036 0.86310 159. RY*( 5)Br 8 0.00023 0.48195 160. RY*( 6)Br 8 0.00019 1.34869 161. RY*( 7)Br 8 0.00008 0.58588 162. RY*( 8)Br 8 0.00002 4.04420 163. RY*( 9)Br 8 0.00003 0.58551 164. RY*( 10)Br 8 0.00000 22.22948 165. RY*( 11)Br 8 0.00001 12.54460 166. RY*( 12)Br 8 0.00000 47.27546 167. BD*( 1)Al 1 -Cl 3 0.07630 0.11661 168. BD*( 1)Al 1 -Cl 4 0.07633 0.11644 169. BD*( 1)Al 1 -Cl 5 0.12731 0.03824 171(g),84(g),170(g),168(g) 167(g),83(g),129(g) 170. BD*( 1)Al 1 -Br 8 0.12415 0.02112 174(g),169(g),84(g),168(g) 167(g),171(v),83(g),161(g) 171. BD*( 1)Al 2 -Cl 5 0.13955 0.02996 169(g),94(g),174(g),173(g) 93(g),172(g),170(v),129(g) 126(g) 172. BD*( 1)Al 2 -Cl 6 0.08453 0.10918 173. BD*( 1)Al 2 -Br 7 0.07738 0.08413 174. BD*( 1)Al 2 -Br 8 0.13686 0.01278 170(g),94(g),171(g),173(g) 172(g),93(g) ------------------------------- 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,-6.9290357736,1.356726374,0.002 7399954|Al,-4.598942184,3.6871450984,-0.0113500606|Cl,-7.7046531314,0. 6714591903,1.8261769768|Cl,-7.7098930583,0.659457844,-1.8143389358|Cl, -6.8999381389,3.6507458355,-0.005774183|Cl,-3.9382865072,4.4300024977, 1.8366423205|Br,-3.867578701,4.5018821106,-1.9562650367|Br,-4.49866287 56,1.2443832895,-0.0003660666||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)]||@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 8 minutes 1.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:20:09 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\Isomer+1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-6.9290357736,1.356726374,0.0027399954 Al,0,-4.598942184,3.6871450984,-0.0113500606 Cl,0,-7.7046531314,0.6714591903,1.8261769768 Cl,0,-7.7098930583,0.659457844,-1.8143389358 Cl,0,-6.8999381389,3.6507458355,-0.005774183 Cl,0,-3.9382865072,4.4300024977,1.8366423205 Br,0,-3.867578701,4.5018821106,-1.9562650367 Br,0,-4.4986628756,1.2443832895,-0.0003660666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0967 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0971 calculate D2E/DX2 analytically ! ! R3 R(1,5) 2.2942 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.433 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3013 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.0984 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.2319 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.4448 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 120.4739 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 109.5558 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 110.8271 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5102 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 110.8241 calculate D2E/DX2 analytically ! ! A6 A(5,1,8) 91.9196 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 108.5577 calculate D2E/DX2 analytically ! ! A8 A(5,2,7) 109.6047 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 91.4438 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 122.3456 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 109.6842 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 110.806 calculate D2E/DX2 analytically ! ! A13 A(1,5,2) 91.6335 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 85.003 calculate D2E/DX2 analytically ! ! D1 D(3,1,5,2) 112.9716 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,2) -112.8549 calculate D2E/DX2 analytically ! ! D3 D(8,1,5,2) 0.0525 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) -111.8315 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,2) 111.6823 calculate D2E/DX2 analytically ! ! D6 D(5,1,8,2) -0.0496 calculate D2E/DX2 analytically ! ! D7 D(6,2,5,1) -111.3912 calculate D2E/DX2 analytically ! ! D8 D(7,2,5,1) 112.6636 calculate D2E/DX2 analytically ! ! D9 D(8,2,5,1) -0.0522 calculate D2E/DX2 analytically ! ! D10 D(5,2,8,1) 0.0494 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,1) 110.3617 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) -111.5816 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 -6.929036 1.356726 0.002740 2 13 0 -4.598942 3.687145 -0.011350 3 17 0 -7.704653 0.671459 1.826177 4 17 0 -7.709893 0.659458 -1.814339 5 17 0 -6.899938 3.650746 -0.005774 6 17 0 -3.938287 4.430002 1.836642 7 35 0 -3.867579 4.501882 -1.956265 8 35 0 -4.498663 1.244383 -0.000366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295510 0.000000 3 Cl 2.096687 4.702798 0.000000 4 Cl 2.097069 4.700604 3.640539 0.000000 5 Cl 2.294220 2.301291 3.588838 3.588138 0.000000 6 Cl 4.663990 2.098423 5.320928 6.463102 3.573950 7 Br 4.806477 2.231901 6.610760 5.435784 3.704599 8 Br 2.432970 2.444844 3.734016 3.734252 3.399520 6 7 8 6 Cl 0.000000 7 Br 3.794247 0.000000 8 Br 3.719784 3.851637 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 -3.358887 1.310155 -0.401036 4 17 0 -2.550232 -2.233649 -0.198396 5 17 0 -0.301165 0.057168 -1.801079 6 17 0 1.820836 2.525482 -0.325390 7 35 0 2.774055 -1.141248 -0.118560 8 35 0 -0.391694 0.231532 1.592758 --------------------------------------------------------------------- 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 1736.6204544627 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\Isomer+1.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 0.16420759D+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. 10 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 6.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 157 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 -0.00002 51 4PZ -0.00020 -0.00002 0.00000 0.00000 0.00000 52 5XX 0.00000 0.00005 0.00001 0.00000 0.00001 53 5YY 0.00003 0.00005 0.00001 0.00000 0.00002 54 5ZZ 0.00003 0.00005 0.00000 0.00000 0.00002 55 5XY 0.00001 0.00001 0.00000 0.00000 0.00000 56 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 5YZ 0.00002 0.00000 0.00000 0.00000 0.00000 58 4 Cl 1S 0.00000 0.00000 0.00001 0.00012 0.99600 59 2S 0.00002 -0.00003 0.00000 0.00000 0.01516 60 2PX 0.00000 -0.00001 0.00000 0.00000 0.00001 61 2PY 0.00001 0.00000 0.00000 0.00000 0.00004 62 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 63 3S 0.00008 -0.00005 -0.00001 -0.00001 -0.02106 64 3PX 0.00002 0.00002 0.00001 0.00000 -0.00002 65 3PY -0.00004 -0.00001 0.00001 0.00000 -0.00006 66 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 67 4S -0.00045 0.00058 0.00002 0.00005 0.00184 68 4PX -0.00021 0.00003 -0.00001 0.00001 0.00002 69 4PY -0.00009 0.00008 0.00000 0.00001 0.00006 70 4PZ -0.00019 0.00000 0.00000 0.00000 0.00000 71 5XX 0.00000 -0.00006 0.00000 0.00000 0.00753 72 5YY 0.00001 -0.00006 0.00001 0.00000 0.00751 73 5ZZ 0.00003 -0.00004 0.00000 0.00000 0.00753 74 5XY -0.00002 0.00000 0.00000 0.00000 -0.00001 75 5XZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 5YZ -0.00001 0.00000 0.00000 0.00000 0.00000 77 5 Cl 1S 0.00000 0.00000 0.99600 -0.00001 -0.00001 78 2S 0.00006 0.00002 0.01517 0.00000 0.00000 79 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 81 2PZ -0.00002 0.00001 0.00004 0.00000 0.00000 82 3S 0.00014 0.00009 -0.02104 -0.00001 -0.00001 83 3PX 0.00000 0.00006 0.00000 0.00001 0.00000 84 3PY 0.00001 -0.00003 0.00000 0.00000 0.00000 85 3PZ 0.00009 -0.00005 -0.00004 0.00001 0.00001 86 4S -0.00129 -0.00063 0.00169 0.00002 0.00002 87 4PX -0.00002 -0.00046 0.00000 -0.00001 0.00000 88 4PY -0.00003 0.00016 0.00000 0.00000 0.00000 89 4PZ -0.00059 -0.00004 -0.00001 -0.00001 -0.00001 90 5XX 0.00010 0.00001 0.00754 0.00001 0.00001 91 5YY 0.00010 0.00004 0.00756 0.00000 0.00000 92 5ZZ 0.00014 0.00002 0.00753 0.00001 0.00001 93 5XY 0.00000 0.00002 -0.00001 0.00000 0.00000 94 5XZ 0.00000 -0.00003 0.00000 0.00000 0.00000 95 5YZ 0.00000 0.00001 0.00000 0.00000 0.00000 96 6 Cl 1S 0.00000 0.00000 0.00001 0.99600 -0.00012 97 2S 0.00002 -0.00001 0.00000 0.01516 0.00000 98 2PX 0.00000 -0.00002 0.00000 -0.00001 0.00000 99 2PY -0.00001 0.00000 0.00000 -0.00004 0.00000 100 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 101 3S 0.00008 0.00001 -0.00001 -0.02106 0.00000 102 3PX -0.00002 0.00010 -0.00001 0.00002 0.00000 103 3PY 0.00004 -0.00003 -0.00001 0.00006 0.00000 104 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 4S -0.00049 0.00022 0.00002 0.00184 0.00005 106 4PX 0.00021 -0.00035 0.00001 -0.00003 -0.00001 107 4PY 0.00008 0.00027 0.00000 -0.00006 -0.00001 108 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 109 5XX 0.00001 -0.00001 0.00001 0.00753 -0.00001 110 5YY 0.00001 -0.00008 0.00001 0.00751 -0.00001 111 5ZZ 0.00003 -0.00004 0.00000 0.00753 -0.00001 112 5XY -0.00002 0.00002 0.00000 -0.00001 0.00000 113 5XZ -0.00001 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00001 0.00000 0.00000 0.00000 0.00000 115 7 Br 1S 0.00073 0.99489 0.00000 0.00000 0.00000 116 2S 0.00011 0.03257 -0.00001 0.00001 0.00000 117 3S -0.00031 -0.04424 0.00002 -0.00002 -0.00001 118 4S -0.00035 -0.04459 0.00003 -0.00001 -0.00001 119 5S 0.00020 -0.02263 0.00002 0.00004 0.00001 120 6S -0.00138 -0.02833 0.00003 -0.00017 -0.00007 121 7PX 0.00000 -0.00002 0.00000 0.00000 0.00000 122 7PY 0.00000 0.00002 0.00000 0.00000 0.00000 123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 8PX 0.00000 0.00009 0.00000 0.00000 0.00000 125 8PY 0.00001 -0.00007 0.00000 0.00000 0.00000 126 8PZ -0.00001 0.00000 0.00000 0.00000 0.00000 127 9PX -0.00004 -0.00045 -0.00001 -0.00001 0.00000 128 9PY -0.00003 0.00037 0.00000 0.00000 0.00000 129 9PZ 0.00004 -0.00001 0.00000 0.00000 0.00000 130 10PX 0.00031 0.00129 0.00001 0.00003 -0.00001 131 10PY -0.00004 -0.00105 0.00001 0.00002 -0.00001 132 10PZ -0.00018 0.00003 0.00000 0.00000 0.00000 133 11XX 0.00036 0.04265 -0.00003 0.00002 0.00001 134 11YY 0.00035 0.04264 -0.00003 0.00002 0.00001 135 11ZZ 0.00035 0.04264 -0.00003 0.00002 0.00001 136 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 137 11XZ 0.00001 0.00000 0.00000 0.00000 0.00000 138 11YZ 0.00001 0.00000 0.00000 0.00000 0.00000 139 12XX 0.00025 0.01266 -0.00001 0.00004 0.00002 140 12YY 0.00031 0.01274 0.00000 0.00004 0.00001 141 12ZZ 0.00033 0.01274 -0.00001 0.00005 0.00001 142 12XY 0.00001 0.00007 0.00000 -0.00001 0.00000 143 12XZ -0.00003 0.00000 -0.00001 0.00000 0.00000 144 12YZ -0.00004 0.00000 0.00000 0.00000 0.00000 145 8 Br 1S 0.99491 -0.00069 0.00000 0.00000 0.00000 146 2S 0.03265 0.00006 -0.00001 -0.00001 -0.00001 147 3S -0.04448 -0.00024 0.00003 0.00002 0.00002 148 4S -0.04487 -0.00029 0.00003 0.00003 0.00003 149 5S -0.02268 0.00032 0.00002 0.00001 0.00001 150 6S -0.02875 -0.00157 0.00006 0.00004 0.00005 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ -0.00003 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 -0.00001 0.00000 0.00000 0.00000 155 8PY 0.00001 0.00001 0.00000 0.00000 0.00000 156 8PZ 0.00009 -0.00001 0.00000 0.00000 0.00000 157 9PX 0.00002 0.00009 0.00000 0.00001 -0.00001 158 9PY -0.00003 -0.00005 0.00000 0.00000 0.00000 159 9PZ -0.00049 0.00002 0.00000 -0.00001 -0.00001 160 10PX -0.00006 -0.00046 0.00000 -0.00001 0.00000 161 10PY 0.00008 0.00020 0.00000 0.00001 0.00000 162 10PZ 0.00141 0.00011 0.00000 0.00000 0.00000 163 11XX 0.04293 0.00029 -0.00004 -0.00003 -0.00003 164 11YY 0.04292 0.00028 -0.00004 -0.00003 -0.00002 165 11ZZ 0.04293 0.00029 -0.00003 -0.00003 -0.00003 166 11XY 0.00000 -0.00001 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.01286 0.00025 -0.00001 -0.00001 -0.00001 170 12YY 0.01298 0.00037 -0.00002 -0.00001 -0.00001 171 12ZZ 0.01286 0.00030 -0.00005 0.00000 0.00000 172 12XY -0.00003 0.00006 0.00000 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11YY 0.00000 0.00000 0.00000 0.00000 -0.00975 165 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.00975 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00001 0.00000 0.00000 0.00000 -0.00001 170 12YY 0.00000 0.00000 0.00000 0.00000 -0.00001 171 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.00001 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 2S 4.75572 147 3S -1.89223 2.02029 148 4S -1.79585 2.63820 4.46657 149 5S -0.08349 0.02493 -0.05862 1.04440 150 6S -0.08403 0.11081 0.24613 0.53001 0.60459 151 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 155 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 156 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 158 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 159 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 161 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 162 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 163 11XX 0.59434 -0.73282 -1.23262 -0.08042 -0.12702 164 11YY 0.59487 -0.73419 -1.23580 -0.07377 -0.13319 165 11ZZ 0.59451 -0.73322 -1.23362 -0.08204 -0.12346 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00189 -0.01084 -0.05613 -0.00416 -0.08539 170 12YY 0.00188 -0.01060 -0.05454 -0.01422 -0.09268 171 12ZZ 0.00189 -0.01077 -0.05566 -0.00633 -0.08942 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 7PX 2.30218 152 7PY 0.00000 2.30560 153 7PZ 0.00000 0.00000 2.30277 154 8PX -0.30763 0.00000 0.00000 2.44697 155 8PY 0.00000 -0.31125 0.00000 0.00000 2.47617 156 8PZ 0.00000 0.00000 -0.30819 0.00000 0.00000 157 9PX 0.00143 0.00000 0.00000 -0.11031 0.00000 158 9PY 0.00000 0.00204 0.00000 0.00000 -0.13083 159 9PZ 0.00000 0.00000 0.00155 0.00000 0.00000 160 10PX 0.00085 0.00000 0.00000 -0.03259 0.00000 161 10PY 0.00000 0.00089 0.00000 0.00000 -0.03926 162 10PZ 0.00000 0.00000 0.00081 0.00000 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 8PZ 2.45088 157 9PX 0.00000 0.64977 158 9PY 0.00000 0.00000 0.74754 159 9PZ -0.11331 0.00000 0.00000 0.66357 160 10PX 0.00000 0.31501 0.00000 0.00000 0.35767 161 10PY 0.00000 0.00000 0.39758 0.00000 0.00000 162 10PZ -0.03221 0.00000 0.00000 0.31686 0.00000 163 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 164 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 165 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 170 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 171 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 10PY 0.48789 162 10PZ 0.00000 0.35603 163 11XX 0.00000 0.00000 2.71781 164 11YY 0.00000 0.00000 -0.08477 2.72024 165 11ZZ 0.00000 0.00000 -0.08491 -0.08467 2.71843 166 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 167 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 12XX 0.00000 0.00000 0.05709 0.01513 0.01463 170 12YY 0.00000 0.00000 0.01456 0.05741 0.01442 171 12ZZ 0.00000 0.00000 0.01464 0.01506 0.05654 172 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 167 168 169 170 166 11XY 1.98229 167 11XZ 0.00000 1.98166 168 11YZ 0.00000 0.00000 1.98237 169 12XX 0.00000 0.00000 0.00000 0.09031 170 12YY 0.00000 0.00000 0.00000 0.02884 0.08702 171 12ZZ 0.00000 0.00000 0.00000 0.02903 0.02827 172 12XY 0.00844 0.00000 0.00000 0.00000 0.00000 173 12XZ 0.00000 0.00885 0.00000 0.00000 0.00000 174 12YZ 0.00000 0.00000 0.00836 0.00000 0.00000 171 172 173 174 171 12ZZ 0.09366 172 12XY 0.00000 0.00141 173 12XZ 0.00000 0.00000 0.00557 174 12YZ 0.00000 0.00000 0.00000 0.00349 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 1.98842 41 2PX 1.99086 42 2PY 1.99082 43 2PZ 1.99170 44 3S 1.45739 45 3PX 1.19794 46 3PY 1.18976 47 3PZ 1.25733 48 4S 0.53676 49 4PX 0.50340 50 4PY 0.49235 51 4PZ 0.63505 52 5XX -0.01144 53 5YY -0.00998 54 5ZZ -0.02020 55 5XY 0.00521 56 5XZ 0.00109 57 5YZ 0.00113 58 4 Cl 1S 1.99864 59 2S 1.98842 60 2PX 1.99150 61 2PY 1.99016 62 2PZ 1.99171 63 3S 1.45729 64 3PX 1.25606 65 3PY 1.13029 66 3PZ 1.25869 67 4S 0.53712 68 4PX 0.59503 69 4PY 0.39993 70 4PZ 0.63700 71 5XX -0.01943 72 5YY 0.00032 73 5ZZ -0.02035 74 5XY 0.00311 75 5XZ 0.00025 76 5YZ 0.00186 77 5 Cl 1S 1.99864 78 2S 1.98851 79 2PX 1.99018 80 2PY 1.99192 81 2PZ 1.99087 82 3S 1.45628 83 3PX 1.17588 84 3PY 1.30047 85 3PZ 1.20589 86 4S 0.53688 87 4PX 0.45717 88 4PY 0.61267 89 4PZ 0.48382 90 5XX -0.00409 91 5YY -0.02276 92 5ZZ -0.00728 93 5XY 0.00079 94 5XZ 0.00672 95 5YZ 0.00187 96 6 Cl 1S 1.99864 97 2S 1.98843 98 2PX 1.99153 99 2PY 1.99013 100 2PZ 1.99171 101 3S 1.45751 102 3PX 1.25915 103 3PY 1.12748 104 3PZ 1.25768 105 4S 0.53739 106 4PX 0.59714 107 4PY 0.39679 108 4PZ 0.63687 109 5XX -0.01970 110 5YY 0.00060 111 5ZZ -0.02029 112 5XY 0.00293 113 5XZ 0.00023 114 5YZ 0.00194 115 7 Br 1S 2.00285 116 2S 2.19069 117 3S 0.73306 118 4S 1.66325 119 5S 1.19767 120 6S 0.70575 121 7PX 1.99701 122 7PY 1.99703 123 7PZ 1.99728 124 8PX 1.99303 125 8PY 1.99295 126 8PZ 1.99368 127 9PX 0.94563 128 9PY 0.93347 129 9PZ 0.99634 130 10PX 0.74345 131 10PY 0.73061 132 10PZ 0.89288 133 11XX 1.05607 134 11YY 1.05616 135 11ZZ 1.05670 136 11XY 1.99035 137 11XZ 1.99073 138 11YZ 1.99069 139 12XX 0.08905 140 12YY 0.09229 141 12ZZ 0.07270 142 12XY 0.01833 143 12XZ 0.01191 144 12YZ 0.01205 145 8 Br 1S 2.00288 146 2S 2.19149 147 3S 0.73236 148 4S 1.66214 149 5S 1.21309 150 6S 0.66110 151 7PX 1.99685 152 7PY 1.99729 153 7PZ 1.99697 154 8PX 1.99273 155 8PY 1.99392 156 8PZ 1.99291 157 9PX 0.92716 158 9PY 1.03462 159 9PZ 0.94382 160 10PX 0.72189 161 10PY 0.87369 162 10PZ 0.70957 163 11XX 1.05624 164 11YY 1.05726 165 11ZZ 1.05634 166 11XY 1.99066 167 11XZ 1.99011 168 11YZ 1.99065 169 12XX 0.10271 170 12YY 0.07717 171 12ZZ 0.10821 172 12XY 0.01137 173 12XZ 0.02507 174 12YZ 0.01438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.237198 -0.017983 0.414997 0.414615 0.198121 -0.003376 2 Al -0.017983 11.247237 -0.003458 -0.003306 0.190662 0.411192 3 Cl 0.414997 -0.003458 16.839520 -0.018125 -0.018448 0.000013 4 Cl 0.414615 -0.003306 -0.018125 16.841188 -0.018496 -0.000003 5 Cl 0.198121 0.190662 -0.018448 -0.018496 16.897543 -0.019166 6 Cl -0.003376 0.411192 0.000013 -0.000003 -0.019166 16.844075 7 Br -0.003412 0.461708 -0.000002 -0.000008 -0.019609 -0.017630 8 Br 0.229651 0.221366 -0.018265 -0.018265 -0.046176 -0.018929 7 8 1 Al -0.003412 0.229651 2 Al 0.461708 0.221366 3 Cl -0.000002 -0.018265 4 Cl -0.000008 -0.018265 5 Cl -0.019609 -0.046176 6 Cl -0.017630 -0.018929 7 Br 34.741547 -0.018937 8 Br -0.018937 34.794225 Mulliken charges: 1 1 Al 0.530189 2 Al 0.492581 3 Cl -0.196233 4 Cl -0.197600 5 Cl -0.164431 6 Cl -0.196176 7 Br -0.143658 8 Br -0.124671 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 -0.196233 4 Cl -0.197600 5 Cl -0.164431 6 Cl -0.196176 7 Br -0.143658 8 Br -0.124671 APT charges: 1 1 Al 1.793805 2 Al 1.741154 3 Cl -0.584165 4 Cl -0.581386 5 Cl -0.703103 6 Cl -0.588048 7 Br -0.490371 8 Br -0.587885 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 -0.584165 4 Cl -0.581386 5 Cl -0.703103 6 Cl -0.588048 7 Br -0.490371 8 Br -0.587885 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= -3102.3329 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= 1.736620454463D+03 E-N=-2.126842114977D+04 KE= 7.430171606734D+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= 7.430171606734D+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 -100.48046 40 Cl 3 S Cor( 2S) 1.99978 -10.19458 41 Cl 3 S Val( 3S) 1.88888 -1.08526 42 Cl 3 S Ryd( 4S) 0.00015 0.71070 43 Cl 3 S Ryd( 5S) 0.00001 4.25095 44 Cl 3 px Cor( 2p) 1.99996 -7.22236 45 Cl 3 px Val( 3p) 1.84204 -0.35176 46 Cl 3 px Ryd( 4p) 0.00063 0.55244 47 Cl 3 py Cor( 2p) 1.99996 -7.22259 48 Cl 3 py Val( 3p) 1.83316 -0.35459 49 Cl 3 py Ryd( 4p) 0.00088 0.51763 50 Cl 3 pz Cor( 2p) 1.99999 -7.22057 51 Cl 3 pz Val( 3p) 1.92399 -0.33822 52 Cl 3 pz Ryd( 4p) 0.00032 0.52238 53 Cl 3 dxy Ryd( 3d) 0.00243 1.02945 54 Cl 3 dxz Ryd( 3d) 0.00063 0.87543 55 Cl 3 dyz Ryd( 3d) 0.00069 0.87977 56 Cl 3 dx2y2 Ryd( 3d) 0.00131 0.89853 57 Cl 3 dz2 Ryd( 3d) 0.00080 0.91444 58 Cl 4 S Cor( 1S) 2.00000 -100.48090 59 Cl 4 S Cor( 2S) 1.99978 -10.19467 60 Cl 4 S Val( 3S) 1.88893 -1.08544 61 Cl 4 S Ryd( 4S) 0.00015 0.70967 62 Cl 4 S Ryd( 5S) 0.00001 4.25226 63 Cl 4 px Cor( 2p) 1.99998 -7.22092 64 Cl 4 px Val( 3p) 1.91476 -0.33959 65 Cl 4 px Ryd( 4p) 0.00033 0.57232 66 Cl 4 py Cor( 2p) 1.99994 -7.22450 67 Cl 4 py Val( 3p) 1.75915 -0.36751 68 Cl 4 py Ryd( 4p) 0.00119 0.49669 69 Cl 4 pz Cor( 2p) 1.99999 -7.22076 70 Cl 4 pz Val( 3p) 1.92586 -0.33825 71 Cl 4 pz Ryd( 4p) 0.00031 0.52285 72 Cl 4 dxy Ryd( 3d) 0.00166 0.93823 73 Cl 4 dxz Ryd( 3d) 0.00013 0.86055 74 Cl 4 dyz Ryd( 3d) 0.00114 0.89003 75 Cl 4 dx2y2 Ryd( 3d) 0.00210 0.99146 76 Cl 4 dz2 Ryd( 3d) 0.00080 0.91607 77 Cl 5 S Cor( 1S) 2.00000 -100.50900 78 Cl 5 S Cor( 2S) 1.99979 -10.28215 79 Cl 5 S Val( 3S) 1.86693 -1.12244 80 Cl 5 S Ryd( 4S) 0.00060 0.77568 81 Cl 5 S Ryd( 5S) 0.00001 4.20468 82 Cl 5 px Cor( 2p) 1.99994 -7.27741 83 Cl 5 px Val( 3p) 1.77388 -0.40778 84 Cl 5 px Ryd( 4p) 0.00014 0.65306 85 Cl 5 py Cor( 2p) 1.99998 -7.27388 86 Cl 5 py Val( 3p) 1.94340 -0.39122 87 Cl 5 py Ryd( 4p) 0.00012 0.52942 88 Cl 5 pz Cor( 2p) 1.99997 -7.27687 89 Cl 5 pz Val( 3p) 1.84369 -0.41582 90 Cl 5 pz Ryd( 4p) 0.00019 0.57706 91 Cl 5 dxy Ryd( 3d) 0.00032 0.83156 92 Cl 5 dxz Ryd( 3d) 0.00324 0.97488 93 Cl 5 dyz Ryd( 3d) 0.00126 0.82669 94 Cl 5 dx2y2 Ryd( 3d) 0.00046 0.86723 95 Cl 5 dz2 Ryd( 3d) 0.00183 0.84522 96 Cl 6 S Cor( 1S) 2.00000 -100.48370 97 Cl 6 S Cor( 2S) 1.99978 -10.18321 98 Cl 6 S Val( 3S) 1.88552 -1.09212 99 Cl 6 S Ryd( 4S) 0.00019 0.70067 100 Cl 6 S Ryd( 5S) 0.00001 4.25494 101 Cl 6 px Cor( 2p) 1.99998 -7.22115 102 Cl 6 px Val( 3p) 1.91737 -0.33912 103 Cl 6 px Ryd( 4p) 0.00030 0.60108 104 Cl 6 py Cor( 2p) 1.99994 -7.22489 105 Cl 6 py Val( 3p) 1.75979 -0.36921 106 Cl 6 py Ryd( 4p) 0.00118 0.50719 107 Cl 6 pz Cor( 2p) 1.99999 -7.22108 108 Cl 6 pz Val( 3p) 1.92350 -0.33841 109 Cl 6 pz Ryd( 4p) 0.00036 0.51968 110 Cl 6 dxy Ryd( 3d) 0.00160 0.93186 111 Cl 6 dxz Ryd( 3d) 0.00012 0.86038 112 Cl 6 dyz Ryd( 3d) 0.00117 0.89227 113 Cl 6 dx2y2 Ryd( 3d) 0.00215 0.99832 114 Cl 6 dz2 Ryd( 3d) 0.00080 0.91454 115 Br 7 S Cor( 1S) 2.00000 -476.57452 116 Br 7 S Cor( 2S) 1.99992 -68.01733 117 Br 7 S Cor( 3S) 1.99980 -8.35992 118 Br 7 S Val( 4S) 1.88363 -1.15331 119 Br 7 S Ryd( 6S) 0.00021 19.18038 120 Br 7 S Ryd( 5S) 0.00018 0.71352 121 Br 7 S Ryd( 8S) 0.00000 43.79541 122 Br 7 S Ryd( 7S) 0.00000 23.03440 123 Br 7 px Cor( 2p) 1.99999 -55.09099 124 Br 7 px Cor( 3p) 1.99994 -7.85527 125 Br 7 px Val( 4p) 1.81002 -0.32762 126 Br 7 px Ryd( 5p) 0.00040 0.80536 127 Br 7 py Cor( 2p) 1.99999 -55.09111 128 Br 7 py Cor( 3p) 1.99993 -7.85571 129 Br 7 py Val( 4p) 1.79155 -0.33041 130 Br 7 py Ryd( 5p) 0.00055 0.71687 131 Br 7 pz Cor( 2p) 2.00000 -55.09012 132 Br 7 pz Cor( 3p) 1.99998 -7.85291 133 Br 7 pz Val( 4p) 1.91159 -0.31601 134 Br 7 pz Ryd( 5p) 0.00020 0.56317 135 Br 7 dxy Cor( 3d) 1.99996 -2.66381 136 Br 7 dxy Ryd( 4d) 0.00242 0.72652 137 Br 7 dxz Cor( 3d) 1.99999 -2.66093 138 Br 7 dxz Ryd( 4d) 0.00115 0.49405 139 Br 7 dyz Cor( 3d) 1.99999 -2.66136 140 Br 7 dyz Ryd( 4d) 0.00136 0.50384 141 Br 7 dx2y2 Cor( 3d) 1.99998 -2.66366 142 Br 7 dx2y2 Ryd( 4d) 0.00240 0.55356 143 Br 7 dz2 Cor( 3d) 1.99999 -2.66034 144 Br 7 dz2 Ryd( 4d) 0.00077 0.54813 145 Br 8 S Cor( 1S) 2.00000 -476.60123 146 Br 8 S Cor( 2S) 1.99992 -68.15055 147 Br 8 S Cor( 3S) 1.99980 -8.38051 148 Br 8 S Val( 4S) 1.86660 -1.17464 149 Br 8 S Ryd( 5S) 0.00065 2.40041 150 Br 8 S Ryd( 6S) 0.00010 17.92401 151 Br 8 S Ryd( 8S) 0.00000 44.28551 152 Br 8 S Ryd( 7S) 0.00000 22.41048 153 Br 8 px Cor( 2p) 1.99999 -54.62210 154 Br 8 px Cor( 3p) 1.99991 -8.43029 155 Br 8 px Val( 4p) 1.73266 -0.37417 156 Br 8 px Ryd( 5p) 0.00014 0.70463 157 Br 8 py Cor( 2p) 2.00000 -54.62016 158 Br 8 py Cor( 3p) 1.99998 -8.42623 159 Br 8 py Val( 4p) 1.93087 -0.36279 160 Br 8 py Ryd( 5p) 0.00008 0.56912 161 Br 8 pz Cor( 2p) 1.99999 -54.62169 162 Br 8 pz Cor( 3p) 1.99995 -8.43041 163 Br 8 pz Val( 4p) 1.79189 -0.38660 164 Br 8 pz Ryd( 5p) 0.00019 0.83570 165 Br 8 dxy Cor( 3d) 1.99999 -2.71334 166 Br 8 dxy Ryd( 4d) 0.00048 0.48090 167 Br 8 dxz Cor( 3d) 1.99994 -2.71736 168 Br 8 dxz Ryd( 4d) 0.00432 0.72179 169 Br 8 dyz Cor( 3d) 1.99999 -2.71328 170 Br 8 dyz Ryd( 4d) 0.00286 0.47822 171 Br 8 dx2y2 Cor( 3d) 1.99998 -2.71336 172 Br 8 dx2y2 Ryd( 4d) 0.00060 0.51787 173 Br 8 dz2 Cor( 3d) 1.99998 -2.71595 174 Br 8 dz2 Ryd( 4d) 0.00367 0.54054 WARNING: Population inversion found on atom Br 7 Population inversion found on atom Br 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.37532 9.99930 1.55457 0.07080 11.62468 Al 2 1.28643 9.99936 1.63908 0.07514 11.71357 Cl 3 -0.49560 9.99970 7.48807 0.00784 17.49560 Cl 4 -0.49623 9.99970 7.48870 0.00783 17.49623 Cl 5 -0.43577 9.99969 7.42791 0.00817 17.43577 Cl 6 -0.49375 9.99970 7.48617 0.00788 17.49375 Br 7 -0.40589 27.99946 7.39679 0.00964 35.40589 Br 8 -0.33451 27.99939 7.32202 0.01310 35.33451 ======================================================================= * 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( 1.89)3p( 5.60)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.60)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.60)3d( 0.01) Br 7 [core]4S( 1.88)4p( 5.51)4d( 0.01) Br 8 [core]4S( 1.87)4p( 5.46)4d( 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. (1.97691) BD ( 1)Al 1 -Cl 3 ( 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 3 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 2. (1.97690) BD ( 1)Al 1 -Cl 4 ( 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 4 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 3. (1.96928) BD ( 1)Al 1 -Cl 5 ( 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 5 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 4. (1.96232) BD ( 1)Al 1 -Br 8 ( 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 8 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 5 ( 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 5 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. (1.97634) BD ( 1)Al 2 -Cl 6 ( 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 6 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 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. (1.96224) BD ( 1)Al 2 -Br 8 ( 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 8 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 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. (1.99978) CR ( 2)Cl 3 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 21. (1.99996) CR ( 3)Cl 3 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 22. (1.99996) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99998) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 5 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 31. (1.99994) 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. (1.99998) 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 33. (1.99997) CR ( 5)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 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)Cl 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 35. (1.99978) CR ( 2)Cl 6 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 36. (1.99998) CR ( 3)Cl 6 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 37. (1.99994) CR ( 4)Cl 6 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 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (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 40. (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 41. (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 42. (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 43. (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 44. (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 45. (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 46. (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 47. (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 48. (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 49. (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 50. (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 51. (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 52. (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 53. (2.00000) CR ( 1)Br 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 54. (1.99992) CR ( 2)Br 8 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 55. (1.99980) CR ( 3)Br 8 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 56. (1.99999) CR ( 4)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 57. (1.99991) CR ( 5)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 58. (2.00000) CR ( 6)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 59. (1.99998) CR ( 7)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 60. (1.99999) CR ( 8)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 61. (1.99995) CR ( 9)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 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 62. (1.99999) CR (10)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 63. (1.99994) CR (11)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 64. (1.99999) CR (12)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 65. (1.99998) CR (13)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 66. (1.99998) CR (14)Br 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 67. (1.98461) LP ( 1)Cl 3 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 68. (1.93394) LP ( 2)Cl 3 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 69. (1.92703) LP ( 3)Cl 3 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 70. (1.98463) LP ( 1)Cl 4 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 71. (1.93406) LP ( 2)Cl 4 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 72. (1.92723) LP ( 3)Cl 4 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 73. (1.98222) LP ( 1)Cl 5 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 74. (1.95388) LP ( 2)Cl 5 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 75. (1.98316) LP ( 1)Cl 6 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 76. (1.93242) LP ( 2)Cl 6 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 77. (1.92602) LP ( 3)Cl 6 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 78. (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 79. (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 80. (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 81. (1.98130) LP ( 1)Br 8 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 82. (1.94474) LP ( 2)Br 8 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 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. (0.00023) RY*( 1)Cl 3 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 104. (0.00014) RY*( 2)Cl 3 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 105. (0.00010) RY*( 3)Cl 3 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 106. (0.00011) RY*( 4)Cl 3 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 107. (0.00006) RY*( 5)Cl 3 s( 0.10%)p99.99( 90.67%)d95.33( 9.23%) 108. (0.00003) RY*( 6)Cl 3 s( 9.70%)p 6.46( 62.69%)d 2.85( 27.61%) 109. (0.00001) RY*( 7)Cl 3 s( 16.97%)p 1.75( 29.78%)d 3.14( 53.25%) 110. (0.00001) RY*( 8)Cl 3 s( 0.03%)p99.99( 5.41%)d99.99( 94.55%) 111. (0.00000) RY*( 9)Cl 3 s( 95.65%)p 0.03( 2.75%)d 0.02( 1.60%) 112. (0.00001) RY*(10)Cl 3 s( 11.67%)p 0.94( 11.03%)d 6.62( 77.30%) 113. (0.00023) RY*( 1)Cl 4 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 114. (0.00015) RY*( 2)Cl 4 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 115. (0.00011) RY*( 3)Cl 4 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 116. (0.00010) RY*( 4)Cl 4 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 117. (0.00006) RY*( 5)Cl 4 s( 0.11%)p99.99( 90.40%)d88.39( 9.49%) 118. (0.00003) RY*( 6)Cl 4 s( 12.61%)p 5.13( 64.73%)d 1.80( 22.66%) 119. (0.00001) RY*( 7)Cl 4 s( 0.06%)p92.30( 5.14%)d99.99( 94.81%) 120. (0.00001) RY*( 8)Cl 4 s( 21.86%)p 1.32( 28.84%)d 2.26( 49.30%) 121. (0.00000) RY*( 9)Cl 4 s( 96.02%)p 0.03( 3.09%)d 0.01( 0.89%) 122. (0.00000) RY*(10)Cl 4 s( 2.07%)p 5.21( 10.80%)d42.06( 87.13%) 123. (0.00040) RY*( 1)Cl 5 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 124. (0.00031) RY*( 2)Cl 5 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 125. (0.00028) RY*( 3)Cl 5 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 126. (0.00024) RY*( 4)Cl 5 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 127. (0.00017) RY*( 5)Cl 5 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 128. (0.00013) RY*( 6)Cl 5 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 129. (0.00012) RY*( 7)Cl 5 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 130. (0.00005) RY*( 8)Cl 5 s( 0.05%)p99.99( 92.16%)d99.99( 7.78%) 131. (0.00002) RY*( 9)Cl 5 s( 8.45%)p 4.57( 38.57%)d 6.27( 52.99%) 132. (0.00000) RY*(10)Cl 5 s( 96.17%)p 0.04( 3.38%)d 0.00( 0.44%) 133. (0.00026) RY*( 1)Cl 6 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 134. (0.00014) RY*( 2)Cl 6 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 135. (0.00013) RY*( 3)Cl 6 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 136. (0.00011) RY*( 4)Cl 6 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 137. (0.00007) RY*( 5)Cl 6 s( 0.25%)p99.99( 52.84%)d99.99( 46.91%) 138. (0.00004) RY*( 6)Cl 6 s( 8.04%)p 8.64( 69.42%)d 2.80( 22.54%) 139. (0.00002) RY*( 7)Cl 6 s( 16.67%)p 2.80( 46.69%)d 2.20( 36.64%) 140. (0.00000) RY*( 8)Cl 6 s( 96.32%)p 0.03( 3.09%)d 0.01( 0.59%) 141. (0.00001) RY*( 9)Cl 6 s( 0.17%)p29.84( 5.04%)d99.99( 94.79%) 142. (0.00000) RY*(10)Cl 6 s( 0.97%)p 1.02( 0.98%)d99.99( 98.05%) 143. (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 144. (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 145. (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 146. (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 147. (0.00005) RY*( 5)Br 7 s( 3.52%)p17.15( 60.43%)d10.23( 36.05%) 148. (0.00004) RY*( 6)Br 7 s( 26.02%)p 2.48( 64.65%)d 0.36( 9.32%) 149. (0.00004) RY*( 7)Br 7 s( 33.71%)p 1.03( 34.68%)d 0.94( 31.61%) 150. (0.00002) RY*( 8)Br 7 s( 4.00%)p 8.79( 35.18%)d15.20( 60.82%) 151. (0.00001) RY*( 9)Br 7 s( 58.96%)p 0.46( 27.03%)d 0.24( 14.01%) 152. (0.00001) RY*(10)Br 7 s( 12.01%)p 0.42( 5.05%)d 6.91( 82.94%) 153. (0.00000) RY*(11)Br 7 s( 96.35%)p 0.01( 1.13%)d 0.03( 2.52%) 154. (0.00000) RY*(12)Br 7 s( 99.97%)p 0.00( 0.00%)d 0.00( 0.02%) 155. (0.00049) RY*( 1)Br 8 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 156. (0.00044) RY*( 2)Br 8 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 157. (0.00041) RY*( 3)Br 8 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 158. (0.00036) RY*( 4)Br 8 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 159. (0.00023) RY*( 5)Br 8 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 160. (0.00019) RY*( 6)Br 8 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 161. (0.00008) RY*( 7)Br 8 s( 0.07%)p99.99( 81.62%)d99.99( 18.31%) 162. (0.00002) RY*( 8)Br 8 s( 48.52%)p 0.14( 6.75%)d 0.92( 44.73%) 163. (0.00003) RY*( 9)Br 8 s( 0.11%)p99.99( 98.67%)d10.91( 1.22%) 164. (0.00000) RY*(10)Br 8 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 165. (0.00001) RY*(11)Br 8 s( 56.07%)p 0.64( 35.65%)d 0.15( 8.28%) 166. (0.00000) RY*(12)Br 8 s( 99.59%)p 0.00( 0.21%)d 0.00( 0.20%) 167. (0.07630) BD*( 1)Al 1 -Cl 3 ( 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 3 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 168. (0.07633) BD*( 1)Al 1 -Cl 4 ( 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 4 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 169. (0.12731) BD*( 1)Al 1 -Cl 5 ( 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 5 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 170. (0.12415) BD*( 1)Al 1 -Br 8 ( 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 8 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 5 ( 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 5 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. (0.08453) BD*( 1)Al 2 -Cl 6 ( 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 6 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 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. (0.13686) BD*( 1)Al 2 -Br 8 ( 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 8 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 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 94.8 132.7 94.4 135.0 2.4 84.7 313.7 1.1 2. BD ( 1)Al 1 -Cl 4 89.3 253.2 89.0 250.8 2.4 90.2 72.2 1.2 3. BD ( 1)Al 1 -Cl 5 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 4. BD ( 1)Al 1 -Br 8 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 5. BD ( 1)Al 2 -Cl 5 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 6. BD ( 1)Al 2 -Cl 6 94.0 74.7 93.5 71.7 3.0 -- -- -- 7. BD ( 1)Al 2 -Br 7 88.4 312.4 88.1 315.3 2.9 -- -- -- 8. BD ( 1)Al 2 -Br 8 43.5 189.4 35.7 188.7 7.8 127.6 10.2 8.9 67. LP ( 1)Cl 3 -- -- 94.0 130.7 -- -- -- -- 68. LP ( 2)Cl 3 -- -- 91.2 222.7 -- -- -- -- 69. LP ( 3)Cl 3 -- -- 174.9 326.2 -- -- -- -- 70. LP ( 1)Cl 4 -- -- 88.3 255.1 -- -- -- -- 71. LP ( 2)Cl 4 -- -- 94.2 163.2 -- -- -- -- 72. LP ( 3)Cl 4 -- -- 175.7 334.8 -- -- -- -- 73. LP ( 1)Cl 5 -- -- 176.7 285.2 -- -- -- -- 74. LP ( 2)Cl 5 -- -- 93.2 102.7 -- -- -- -- 75. LP ( 1)Cl 6 -- -- 93.2 75.7 -- -- -- -- 76. LP ( 2)Cl 6 -- -- 89.2 344.8 -- -- -- -- 77. LP ( 3)Cl 6 -- -- 175.9 266.4 -- -- -- -- 79. LP ( 2)Br 7 -- -- 92.4 42.2 -- -- -- -- 80. LP ( 3)Br 7 -- -- 177.2 252.7 -- -- -- -- 81. LP ( 1)Br 8 -- -- 3.4 127.8 -- -- -- -- 82. LP ( 2)Br 8 -- -- 93.2 102.7 -- -- -- -- 169. BD*( 1)Al 1 -Cl 5 133.4 9.8 140.0 9.0 6.6 54.8 190.6 8.2 170. BD*( 1)Al 1 -Br 8 41.7 16.4 33.9 17.6 7.8 129.2 195.5 9.2 171. BD*( 1)Al 2 -Cl 5 134.8 196.0 141.4 197.2 6.7 53.1 15.0 7.9 174. BD*( 1)Al 2 -Br 8 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 / 85. RY*( 3)Al 1 0.78 1.14 0.027 1. BD ( 1)Al 1 -Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.87 0.83 0.024 1. BD ( 1)Al 1 -Cl 3 /169. BD*( 1)Al 1 -Cl 5 1.81 0.75 0.034 1. BD ( 1)Al 1 -Cl 3 /170. BD*( 1)Al 1 -Br 8 1.66 0.73 0.032 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 0.87 0.83 0.024 2. BD ( 1)Al 1 -Cl 4 /169. BD*( 1)Al 1 -Cl 5 1.82 0.75 0.034 2. BD ( 1)Al 1 -Cl 4 /170. BD*( 1)Al 1 -Br 8 1.66 0.73 0.032 3. BD ( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 1.18 0.78 0.027 3. BD ( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 1.19 0.78 0.027 3. BD ( 1)Al 1 -Cl 5 /170. BD*( 1)Al 1 -Br 8 2.40 0.68 0.037 3. BD ( 1)Al 1 -Cl 5 /171. BD*( 1)Al 2 -Cl 5 0.85 0.69 0.022 3. BD ( 1)Al 1 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 0.53 0.77 0.018 3. BD ( 1)Al 1 -Cl 5 /173. BD*( 1)Al 2 -Br 7 0.61 0.75 0.019 3. BD ( 1)Al 1 -Cl 5 /174. BD*( 1)Al 2 -Br 8 2.04 0.67 0.034 4. BD ( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 0.68 1.02 0.024 4. BD ( 1)Al 1 -Br 8 / 94. RY*( 2)Al 2 0.51 1.00 0.020 4. BD ( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.23 0.74 0.027 4. BD ( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.24 0.74 0.027 4. BD ( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 2.88 0.66 0.040 4. BD ( 1)Al 1 -Br 8 /171. BD*( 1)Al 2 -Cl 5 2.76 0.65 0.039 4. BD ( 1)Al 1 -Br 8 /172. BD*( 1)Al 2 -Cl 6 0.63 0.73 0.019 4. BD ( 1)Al 1 -Br 8 /173. BD*( 1)Al 2 -Br 7 0.73 0.70 0.020 4. BD ( 1)Al 1 -Br 8 /174. BD*( 1)Al 2 -Br 8 0.88 0.63 0.022 5. BD ( 1)Al 2 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 0.62 0.79 0.020 5. BD ( 1)Al 2 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 0.60 0.79 0.020 5. BD ( 1)Al 2 -Cl 5 /169. BD*( 1)Al 1 -Cl 5 0.84 0.71 0.022 5. BD ( 1)Al 2 -Cl 5 /170. BD*( 1)Al 1 -Br 8 1.84 0.69 0.033 5. BD ( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 1.27 0.78 0.029 5. BD ( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 1.11 0.75 0.026 5. BD ( 1)Al 2 -Cl 5 /174. BD*( 1)Al 2 -Br 8 2.54 0.68 0.038 6. BD ( 1)Al 2 -Cl 6 / 93. RY*( 1)Al 2 0.56 1.12 0.022 6. BD ( 1)Al 2 -Cl 6 / 95. RY*( 3)Al 2 0.62 1.09 0.023 6. BD ( 1)Al 2 -Cl 6 /171. BD*( 1)Al 2 -Cl 5 1.95 0.75 0.035 6. BD ( 1)Al 2 -Cl 6 /173. BD*( 1)Al 2 -Br 7 0.79 0.81 0.023 6. BD ( 1)Al 2 -Cl 6 /174. BD*( 1)Al 2 -Br 8 1.78 0.74 0.033 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 5 1.94 0.72 0.034 7. BD ( 1)Al 2 -Br 7 /172. BD*( 1)Al 2 -Cl 6 0.84 0.80 0.023 7. BD ( 1)Al 2 -Br 7 /174. BD*( 1)Al 2 -Br 8 1.77 0.70 0.032 8. BD ( 1)Al 2 -Br 8 / 88. RY*( 6)Al 1 0.53 0.96 0.020 8. BD ( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 0.75 1.01 0.025 8. BD ( 1)Al 2 -Br 8 /167. BD*( 1)Al 1 -Cl 3 0.74 0.74 0.021 8. BD ( 1)Al 2 -Br 8 /168. BD*( 1)Al 1 -Cl 4 0.72 0.74 0.021 8. BD ( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Cl 5 2.53 0.67 0.038 8. BD ( 1)Al 2 -Br 8 /170. BD*( 1)Al 1 -Br 8 0.85 0.65 0.021 8. BD ( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 3.03 0.66 0.041 8. BD ( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.32 0.74 0.028 8. BD ( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 1.15 0.71 0.026 10. CR ( 2)Al 1 /171. BD*( 1)Al 2 -Cl 5 0.97 4.96 0.064 10. CR ( 2)Al 1 /174. BD*( 1)Al 2 -Br 8 0.72 4.94 0.055 15. CR ( 2)Al 2 /169. BD*( 1)Al 1 -Cl 5 0.86 4.95 0.060 15. CR ( 2)Al 2 /170. BD*( 1)Al 1 -Br 8 0.64 4.93 0.052 20. CR ( 2)Cl 3 / 83. RY*( 1)Al 1 0.59 10.62 0.071 20. CR ( 2)Cl 3 / 85. RY*( 3)Al 1 1.56 10.62 0.115 20. CR ( 2)Cl 3 / 87. RY*( 5)Al 1 0.61 10.44 0.071 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 1.55 10.62 0.115 25. CR ( 2)Cl 4 / 87. RY*( 5)Al 1 0.55 10.44 0.068 30. CR ( 2)Cl 5 / 84. RY*( 2)Al 1 0.62 10.68 0.073 30. CR ( 2)Cl 5 / 93. RY*( 1)Al 2 0.55 10.68 0.069 30. CR ( 2)Cl 5 / 94. RY*( 2)Al 2 0.70 10.66 0.078 35. CR ( 2)Cl 6 / 93. RY*( 1)Al 2 1.22 10.58 0.102 35. CR ( 2)Cl 6 / 95. RY*( 3)Al 2 1.30 10.55 0.105 35. CR ( 2)Cl 6 / 98. RY*( 6)Al 2 0.63 10.48 0.072 40. CR ( 2)Br 7 / 95. RY*( 3)Al 2 3.15 68.38 0.416 40. CR ( 2)Br 7 / 97. RY*( 5)Al 2 0.97 68.29 0.230 41. CR ( 3)Br 7 / 95. RY*( 3)Al 2 1.15 8.73 0.090 41. CR ( 3)Br 7 / 97. RY*( 5)Al 2 0.51 8.63 0.059 41. CR ( 3)Br 7 /172. BD*( 1)Al 2 -Cl 6 0.52 8.47 0.061 54. CR ( 2)Br 8 / 84. RY*( 2)Al 1 1.41 68.55 0.279 54. CR ( 2)Br 8 / 93. RY*( 1)Al 2 0.53 68.55 0.171 54. CR ( 2)Br 8 / 94. RY*( 2)Al 2 1.48 68.53 0.286 54. CR ( 2)Br 8 /101. RY*( 9)Al 2 0.54 68.36 0.171 67. LP ( 1)Cl 3 / 83. RY*( 1)Al 1 0.69 1.31 0.027 67. LP ( 1)Cl 3 / 85. RY*( 3)Al 1 1.69 1.31 0.042 67. LP ( 1)Cl 3 / 87. RY*( 5)Al 1 0.96 1.13 0.029 67. LP ( 1)Cl 3 /168. BD*( 1)Al 1 -Cl 4 0.99 1.00 0.029 68. LP ( 2)Cl 3 / 83. RY*( 1)Al 1 2.15 0.76 0.037 68. LP ( 2)Cl 3 / 85. RY*( 3)Al 1 0.54 0.76 0.018 68. LP ( 2)Cl 3 / 88. RY*( 6)Al 1 0.52 0.66 0.017 68. LP ( 2)Cl 3 /168. BD*( 1)Al 1 -Cl 4 6.29 0.45 0.048 68. LP ( 2)Cl 3 /169. BD*( 1)Al 1 -Cl 5 2.77 0.38 0.029 68. LP ( 2)Cl 3 /170. BD*( 1)Al 1 -Br 8 2.85 0.36 0.029 69. LP ( 3)Cl 3 / 84. RY*( 2)Al 1 1.25 0.74 0.027 69. LP ( 3)Cl 3 / 86. RY*( 4)Al 1 1.74 0.76 0.033 69. LP ( 3)Cl 3 /169. BD*( 1)Al 1 -Cl 5 6.27 0.38 0.044 69. LP ( 3)Cl 3 /170. BD*( 1)Al 1 -Br 8 6.26 0.36 0.043 70. LP ( 1)Cl 4 / 83. RY*( 1)Al 1 0.69 1.31 0.027 70. LP ( 1)Cl 4 / 85. RY*( 3)Al 1 1.69 1.31 0.042 70. LP ( 1)Cl 4 / 87. RY*( 5)Al 1 0.88 1.13 0.028 70. LP ( 1)Cl 4 /167. BD*( 1)Al 1 -Cl 3 0.99 1.00 0.029 71. LP ( 2)Cl 4 / 83. RY*( 1)Al 1 2.14 0.76 0.036 71. LP ( 2)Cl 4 / 85. RY*( 3)Al 1 0.54 0.76 0.018 71. LP ( 2)Cl 4 /167. BD*( 1)Al 1 -Cl 3 6.28 0.45 0.048 71. LP ( 2)Cl 4 /169. BD*( 1)Al 1 -Cl 5 2.78 0.38 0.029 71. LP ( 2)Cl 4 /170. BD*( 1)Al 1 -Br 8 2.83 0.36 0.029 72. LP ( 3)Cl 4 / 84. RY*( 2)Al 1 1.24 0.74 0.027 72. LP ( 3)Cl 4 / 86. RY*( 4)Al 1 1.74 0.76 0.033 72. LP ( 3)Cl 4 /169. BD*( 1)Al 1 -Cl 5 6.24 0.38 0.044 72. LP ( 3)Cl 4 /170. BD*( 1)Al 1 -Br 8 6.27 0.36 0.043 73. LP ( 1)Cl 5 / 83. RY*( 1)Al 1 0.52 1.22 0.023 73. LP ( 1)Cl 5 / 84. RY*( 2)Al 1 0.81 1.20 0.028 73. LP ( 1)Cl 5 / 90. RY*( 8)Al 1 0.55 1.09 0.022 73. LP ( 1)Cl 5 / 93. RY*( 1)Al 2 0.60 1.20 0.024 73. LP ( 1)Cl 5 / 94. RY*( 2)Al 2 0.94 1.18 0.030 73. LP ( 1)Cl 5 /100. RY*( 8)Al 2 0.56 1.12 0.022 74. LP ( 2)Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.68 0.51 0.033 74. LP ( 2)Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.70 0.51 0.033 74. LP ( 2)Cl 5 /172. BD*( 1)Al 2 -Cl 6 2.78 0.50 0.034 74. LP ( 2)Cl 5 /173. BD*( 1)Al 2 -Br 7 2.66 0.47 0.032 75. LP ( 1)Cl 6 / 93. RY*( 1)Al 2 1.48 1.28 0.039 75. LP ( 1)Cl 6 / 95. RY*( 3)Al 2 1.54 1.25 0.039 75. LP ( 1)Cl 6 / 98. RY*( 6)Al 2 0.89 1.17 0.029 75. LP ( 1)Cl 6 /173. BD*( 1)Al 2 -Br 7 1.12 0.97 0.030 76. LP ( 2)Cl 6 / 93. RY*( 1)Al 2 1.44 0.74 0.029 76. LP ( 2)Cl 6 / 95. RY*( 3)Al 2 1.21 0.70 0.026 76. LP ( 2)Cl 6 / 97. RY*( 5)Al 2 0.69 0.61 0.019 76. LP ( 2)Cl 6 /171. BD*( 1)Al 2 -Cl 5 3.04 0.37 0.030 76. LP ( 2)Cl 6 /173. BD*( 1)Al 2 -Br 7 6.42 0.42 0.047 76. LP ( 2)Cl 6 /174. BD*( 1)Al 2 -Br 8 2.91 0.35 0.029 77. LP ( 3)Cl 6 / 94. RY*( 2)Al 2 0.94 0.72 0.024 77. LP ( 3)Cl 6 / 96. RY*( 4)Al 2 2.09 0.75 0.036 77. LP ( 3)Cl 6 /171. BD*( 1)Al 2 -Cl 5 6.18 0.37 0.043 77. LP ( 3)Cl 6 /174. BD*( 1)Al 2 -Br 8 6.41 0.35 0.043 78. LP ( 1)Br 7 / 95. RY*( 3)Al 2 3.69 1.33 0.063 78. LP ( 1)Br 7 / 97. RY*( 5)Al 2 1.85 1.23 0.043 78. LP ( 1)Br 7 /172. BD*( 1)Al 2 -Cl 6 1.42 1.07 0.035 79. LP ( 2)Br 7 / 93. RY*( 1)Al 2 2.52 0.72 0.038 79. LP ( 2)Br 7 / 98. RY*( 6)Al 2 0.63 0.61 0.018 79. LP ( 2)Br 7 /171. BD*( 1)Al 2 -Cl 5 3.11 0.34 0.030 79. LP ( 2)Br 7 /172. BD*( 1)Al 2 -Cl 6 6.65 0.42 0.047 79. LP ( 2)Br 7 /174. BD*( 1)Al 2 -Br 8 3.05 0.33 0.029 80. LP ( 3)Br 7 / 94. RY*( 2)Al 2 1.47 0.70 0.029 80. LP ( 3)Br 7 / 96. RY*( 4)Al 2 1.46 0.73 0.030 80. LP ( 3)Br 7 /171. BD*( 1)Al 2 -Cl 5 6.66 0.35 0.043 80. LP ( 3)Br 7 /174. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 81. LP ( 1)Br 8 / 83. RY*( 1)Al 1 0.52 1.31 0.023 81. LP ( 1)Br 8 / 84. RY*( 2)Al 1 1.46 1.28 0.039 81. LP ( 1)Br 8 / 89. RY*( 7)Al 1 0.78 1.11 0.026 81. LP ( 1)Br 8 / 93. RY*( 1)Al 2 0.60 1.28 0.025 81. LP ( 1)Br 8 / 94. RY*( 2)Al 2 1.62 1.26 0.040 81. LP ( 1)Br 8 / 99. RY*( 7)Al 2 0.77 1.13 0.026 82. LP ( 2)Br 8 /167. BD*( 1)Al 1 -Cl 3 2.97 0.48 0.034 82. LP ( 2)Br 8 /168. BD*( 1)Al 1 -Cl 4 2.99 0.48 0.034 82. LP ( 2)Br 8 /172. BD*( 1)Al 2 -Cl 6 3.06 0.47 0.034 82. LP ( 2)Br 8 /173. BD*( 1)Al 2 -Br 7 2.94 0.45 0.032 169. BD*( 1)Al 1 -Cl 5 / 83. RY*( 1)Al 1 1.45 0.39 0.077 169. BD*( 1)Al 1 -Cl 5 / 84. RY*( 2)Al 1 2.69 0.36 0.102 169. BD*( 1)Al 1 -Cl 5 /129. RY*( 7)Cl 5 0.83 0.53 0.074 169. BD*( 1)Al 1 -Cl 5 /167. BD*( 1)Al 1 -Cl 3 2.00 0.08 0.035 169. BD*( 1)Al 1 -Cl 5 /168. BD*( 1)Al 1 -Cl 4 2.01 0.08 0.035 170. BD*( 1)Al 1 -Br 8 / 83. RY*( 1)Al 1 0.66 0.40 0.053 170. BD*( 1)Al 1 -Br 8 / 84. RY*( 2)Al 1 2.25 0.38 0.096 170. BD*( 1)Al 1 -Br 8 /161. RY*( 7)Br 8 0.55 0.56 0.063 170. BD*( 1)Al 1 -Br 8 /167. BD*( 1)Al 1 -Cl 3 1.86 0.10 0.038 170. BD*( 1)Al 1 -Br 8 /168. BD*( 1)Al 1 -Cl 4 1.88 0.10 0.038 170. BD*( 1)Al 1 -Br 8 /169. BD*( 1)Al 1 -Cl 5 3.97 0.02 0.021 171. BD*( 1)Al 2 -Cl 5 / 93. RY*( 1)Al 2 1.57 0.37 0.075 171. BD*( 1)Al 2 -Cl 5 / 94. RY*( 2)Al 2 3.02 0.35 0.102 171. BD*( 1)Al 2 -Cl 5 /126. RY*( 4)Cl 5 0.51 1.03 0.078 171. BD*( 1)Al 2 -Cl 5 /129. RY*( 7)Cl 5 0.81 0.54 0.071 171. BD*( 1)Al 2 -Cl 5 /172. BD*( 1)Al 2 -Cl 6 1.92 0.08 0.033 171. BD*( 1)Al 2 -Cl 5 /173. BD*( 1)Al 2 -Br 7 2.82 0.05 0.033 174. BD*( 1)Al 2 -Br 8 / 93. RY*( 1)Al 2 0.72 0.39 0.052 174. BD*( 1)Al 2 -Br 8 / 94. RY*( 2)Al 2 2.42 0.37 0.094 174. BD*( 1)Al 2 -Br 8 /169. BD*( 1)Al 1 -Cl 5 0.79 0.03 0.011 174. BD*( 1)Al 2 -Br 8 /171. BD*( 1)Al 2 -Cl 5 3.81 0.02 0.019 174. BD*( 1)Al 2 -Br 8 /172. BD*( 1)Al 2 -Cl 6 1.77 0.10 0.035 174. BD*( 1)Al 2 -Br 8 /173. BD*( 1)Al 2 -Br 7 2.40 0.07 0.036 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97691 -0.71293 169(g),170(g),168(g),85(g) 2. BD ( 1)Al 1 -Cl 4 1.97690 -0.71309 169(g),170(g),167(g),85(g) 3. BD ( 1)Al 1 -Cl 5 1.96928 -0.66205 170(g),174(v),168(g),167(g) 171(g),173(v),172(v) 4. BD ( 1)Al 1 -Br 8 1.96232 -0.62059 169(g),171(v),168(g),167(g) 174(g),173(v),84(g),172(v) 94(v) 5. BD ( 1)Al 2 -Cl 5 1.96932 -0.67086 174(g),170(v),172(g),173(g) 169(g),167(v),168(v) 6. BD ( 1)Al 2 -Cl 6 1.97634 -0.72316 171(g),174(g),173(g),95(g) 93(g) 7. BD ( 1)Al 2 -Br 7 1.97080 -0.68620 171(g),174(g),95(g),172(g) 8. BD ( 1)Al 2 -Br 8 1.96224 -0.62789 171(g),169(v),172(g),173(g) 170(g),167(v),94(g),168(v) 88(v) 9. CR ( 1)Al 1 2.00000 -55.45056 10. CR ( 2)Al 1 1.99949 -4.92800 171(v),174(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 169(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 -100.48048 20. CR ( 2)Cl 3 1.99978 -10.19564 85(v),87(v),83(v) 21. CR ( 3)Cl 3 1.99996 -7.22235 22. CR ( 4)Cl 3 1.99996 -7.22258 23. CR ( 5)Cl 3 1.99999 -7.22057 24. CR ( 1)Cl 4 2.00000 -100.48092 25. CR ( 2)Cl 4 1.99978 -10.19573 85(v),83(v),87(v) 26. CR ( 3)Cl 4 1.99998 -7.22092 27. CR ( 4)Cl 4 1.99994 -7.22447 28. CR ( 5)Cl 4 1.99999 -7.22075 29. CR ( 1)Cl 5 2.00000 -100.50901 30. CR ( 2)Cl 5 1.99979 -10.28326 94(v),84(v),93(v) 31. CR ( 3)Cl 5 1.99994 -7.27739 32. CR ( 4)Cl 5 1.99998 -7.27390 33. CR ( 5)Cl 5 1.99997 -7.27687 34. CR ( 1)Cl 6 2.00000 -100.48372 35. CR ( 2)Cl 6 1.99978 -10.18433 95(v),93(v),98(v) 36. CR ( 3)Cl 6 1.99998 -7.22115 37. CR ( 4)Cl 6 1.99994 -7.22486 38. CR ( 5)Cl 6 1.99999 -7.22108 39. CR ( 1)Br 7 2.00000 -476.57452 40. CR ( 2)Br 7 1.99992 -68.01824 95(v),97(v) 41. CR ( 3)Br 7 1.99980 -8.36082 95(v),172(v),97(v) 42. CR ( 4)Br 7 1.99999 -55.09098 43. CR ( 5)Br 7 1.99994 -7.85525 44. CR ( 6)Br 7 1.99999 -55.09111 45. CR ( 7)Br 7 1.99993 -7.85569 46. CR ( 8)Br 7 2.00000 -55.09011 47. CR ( 9)Br 7 1.99998 -7.85290 48. CR ( 10)Br 7 1.99996 -2.66381 49. CR ( 11)Br 7 1.99999 -2.66093 50. CR ( 12)Br 7 1.99999 -2.66136 51. CR ( 13)Br 7 1.99998 -2.66366 52. CR ( 14)Br 7 1.99999 -2.66034 53. CR ( 1)Br 8 2.00000 -476.60123 54. CR ( 2)Br 8 1.99992 -68.15152 94(v),84(v),101(v),93(v) 55. CR ( 3)Br 8 1.99980 -8.38130 56. CR ( 4)Br 8 1.99999 -54.62210 57. CR ( 5)Br 8 1.99991 -8.43028 58. CR ( 6)Br 8 2.00000 -54.62016 59. CR ( 7)Br 8 1.99998 -8.42627 60. CR ( 8)Br 8 1.99999 -54.62169 61. CR ( 9)Br 8 1.99995 -8.43041 62. CR ( 10)Br 8 1.99999 -2.71334 63. CR ( 11)Br 8 1.99994 -2.71736 64. CR ( 12)Br 8 1.99999 -2.71328 65. CR ( 13)Br 8 1.99998 -2.71336 66. CR ( 14)Br 8 1.99998 -2.71595 67. LP ( 1)Cl 3 1.98461 -0.88357 85(v),168(v),87(v),83(v) 68. LP ( 2)Cl 3 1.93394 -0.33707 168(v),170(v),169(v),83(v) 85(v),88(v) 69. LP ( 3)Cl 3 1.92703 -0.33826 169(v),170(v),86(v),84(v) 70. LP ( 1)Cl 4 1.98463 -0.88370 85(v),167(v),87(v),83(v) 71. LP ( 2)Cl 4 1.93406 -0.33736 167(v),170(v),169(v),83(v) 85(v) 72. LP ( 3)Cl 4 1.92723 -0.33852 170(v),169(v),86(v),84(v) 73. LP ( 1)Cl 5 1.98222 -0.79743 94(v),84(v),93(v),100(v) 90(v),83(v) 74. LP ( 2)Cl 5 1.95388 -0.39046 172(v),168(v),167(v),173(v) 75. LP ( 1)Cl 6 1.98316 -0.88269 95(v),93(v),173(v),98(v) 76. LP ( 2)Cl 6 1.93242 -0.33705 173(v),171(v),174(v),93(v) 95(v),97(v) 77. LP ( 3)Cl 6 1.92602 -0.33852 174(v),171(v),96(v),94(v) 78. LP ( 1)Br 7 1.98106 -0.96486 95(v),97(v),172(v) 79. LP ( 2)Br 7 1.92218 -0.31470 172(v),171(v),174(v),93(v) 98(v) 80. LP ( 3)Br 7 1.91416 -0.31613 174(v),171(v),96(v),94(v) 81. LP ( 1)Br 8 1.98130 -0.88435 94(v),84(v),89(v),99(v) 93(v),83(v) 82. LP ( 2)Br 8 1.94474 -0.36229 172(v),168(v),167(v),173(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 0.00023 0.83074 104. RY*( 2)Cl 3 0.00014 0.84662 105. RY*( 3)Cl 3 0.00010 0.84996 106. RY*( 4)Cl 3 0.00011 0.62452 107. RY*( 5)Cl 3 0.00006 0.57537 108. RY*( 6)Cl 3 0.00003 0.82814 109. RY*( 7)Cl 3 0.00001 0.79412 110. RY*( 8)Cl 3 0.00001 0.84806 111. RY*( 9)Cl 3 0.00000 4.13961 112. RY*( 10)Cl 3 0.00001 0.81204 113. RY*( 1)Cl 4 0.00023 0.82841 114. RY*( 2)Cl 4 0.00015 0.84635 115. RY*( 3)Cl 4 0.00011 0.65661 116. RY*( 4)Cl 4 0.00010 0.81464 117. RY*( 5)Cl 4 0.00006 0.57725 118. RY*( 6)Cl 4 0.00003 0.78168 119. RY*( 7)Cl 4 0.00001 0.84777 120. RY*( 8)Cl 4 0.00001 0.82401 121. RY*( 9)Cl 4 0.00000 4.14793 122. RY*( 10)Cl 4 0.00000 0.82294 123. RY*( 1)Cl 5 0.00040 0.80669 124. RY*( 2)Cl 5 0.00031 0.82840 125. RY*( 3)Cl 5 0.00028 0.83488 126. RY*( 4)Cl 5 0.00024 1.05759 127. RY*( 5)Cl 5 0.00017 0.76639 128. RY*( 6)Cl 5 0.00013 0.63989 129. RY*( 7)Cl 5 0.00012 0.57266 130. RY*( 8)Cl 5 0.00005 0.58569 131. RY*( 9)Cl 5 0.00002 0.83964 132. RY*( 10)Cl 5 0.00000 4.15246 133. RY*( 1)Cl 6 0.00026 0.79243 134. RY*( 2)Cl 6 0.00014 0.80117 135. RY*( 3)Cl 6 0.00013 0.69096 136. RY*( 4)Cl 6 0.00011 0.75079 137. RY*( 5)Cl 6 0.00007 0.74276 138. RY*( 6)Cl 6 0.00004 0.76247 139. RY*( 7)Cl 6 0.00002 0.77354 140. RY*( 8)Cl 6 0.00000 4.16113 141. RY*( 9)Cl 6 0.00001 0.84893 142. RY*( 10)Cl 6 0.00000 0.85435 143. RY*( 1)Br 7 0.00027 0.72673 144. RY*( 2)Br 7 0.00021 0.84439 145. RY*( 3)Br 7 0.00015 0.55912 146. RY*( 4)Br 7 0.00010 0.54142 147. RY*( 5)Br 7 0.00005 0.52657 148. RY*( 6)Br 7 0.00004 5.43463 149. RY*( 7)Br 7 0.00004 1.78166 150. RY*( 8)Br 7 0.00002 1.19566 151. RY*( 9)Br 7 0.00001 12.59747 152. RY*( 10)Br 7 0.00001 0.67370 153. RY*( 11)Br 7 0.00000 43.66015 154. RY*( 12)Br 7 0.00000 23.09162 155. RY*( 1)Br 8 0.00049 0.57459 156. RY*( 2)Br 8 0.00044 0.76506 157. RY*( 3)Br 8 0.00041 0.56947 158. RY*( 4)Br 8 0.00036 0.86310 159. RY*( 5)Br 8 0.00023 0.48195 160. RY*( 6)Br 8 0.00019 1.34869 161. RY*( 7)Br 8 0.00008 0.58588 162. RY*( 8)Br 8 0.00002 4.04420 163. RY*( 9)Br 8 0.00003 0.58551 164. RY*( 10)Br 8 0.00000 22.22948 165. RY*( 11)Br 8 0.00001 12.54460 166. RY*( 12)Br 8 0.00000 47.27546 167. BD*( 1)Al 1 -Cl 3 0.07630 0.11661 168. BD*( 1)Al 1 -Cl 4 0.07633 0.11644 169. BD*( 1)Al 1 -Cl 5 0.12731 0.03824 171(g),84(g),170(g),168(g) 167(g),83(g),129(g) 170. BD*( 1)Al 1 -Br 8 0.12415 0.02112 174(g),169(g),84(g),168(g) 167(g),171(v),83(g),161(g) 171. BD*( 1)Al 2 -Cl 5 0.13955 0.02996 169(g),94(g),174(g),173(g) 93(g),172(g),170(v),129(g) 126(g) 172. BD*( 1)Al 2 -Cl 6 0.08453 0.10918 173. BD*( 1)Al 2 -Br 7 0.07738 0.08413 174. BD*( 1)Al 2 -Br 8 0.13686 0.01278 170(g),94(g),171(g),173(g) 172(g),93(g) ------------------------------- 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 -0.0068 -0.0068 0.0012 2.8258 4.8219 Low frequencies --- 14.6895 58.7627 81.4446 Diagonal vibrational polarizability: 97.3908209 83.0551470 40.4537228 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 -0.29 -0.35 0.06 -0.04 0.04 0.57 0.50 0.18 -0.14 4 17 0.52 -0.17 -0.05 0.02 -0.01 -0.49 0.34 -0.06 0.06 5 17 -0.03 0.37 -0.02 -0.07 0.08 -0.07 0.09 -0.01 -0.10 6 17 0.38 -0.02 0.10 0.01 -0.01 -0.52 -0.44 0.25 -0.07 7 35 -0.26 -0.20 -0.04 -0.04 0.02 0.33 -0.39 -0.09 0.02 8 35 -0.02 0.27 -0.01 0.08 -0.07 -0.06 0.13 -0.11 0.10 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 0.17 0.09 0.29 -0.28 0.16 -0.14 0.06 -0.02 -0.35 4 17 0.14 -0.07 -0.45 0.47 0.21 0.08 -0.02 -0.04 -0.28 5 17 0.13 -0.44 0.08 -0.10 0.25 -0.02 0.01 0.09 0.33 6 17 -0.33 -0.09 0.12 -0.41 -0.20 -0.15 0.27 -0.07 -0.54 7 35 0.10 -0.10 -0.19 0.21 -0.12 0.03 -0.02 0.09 -0.16 8 35 -0.16 0.40 0.12 -0.04 -0.09 0.07 -0.10 -0.09 0.38 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 0.34 0.37 0.21 -0.03 -0.11 0.28 0.39 -0.06 -0.05 4 17 0.38 -0.22 0.24 -0.12 0.09 0.28 -0.29 -0.26 0.03 5 17 -0.15 -0.03 -0.14 0.43 0.14 0.01 -0.20 0.63 -0.03 6 17 0.35 -0.23 -0.01 -0.10 0.16 -0.25 -0.22 -0.09 -0.04 7 35 0.02 0.18 -0.02 0.01 -0.11 -0.08 0.15 -0.09 0.04 8 35 -0.33 -0.08 -0.08 -0.22 -0.06 -0.06 -0.03 0.16 0.00 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 -0.03 0.30 -0.07 -0.07 0.15 -0.03 0.10 -0.14 0.00 4 17 0.12 -0.28 -0.03 0.00 -0.17 -0.01 0.03 0.16 -0.02 5 17 -0.08 -0.03 0.49 -0.16 -0.01 0.11 0.35 0.13 0.48 6 17 -0.02 0.36 -0.04 -0.05 -0.22 0.01 -0.12 -0.41 -0.02 7 35 0.06 -0.17 0.00 -0.07 0.10 -0.01 -0.15 0.17 -0.02 8 35 -0.03 -0.04 -0.23 0.31 0.07 -0.07 0.00 -0.01 -0.31 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 -0.24 0.29 0.01 -0.03 0.03 -0.05 -0.10 0.11 -0.02 4 17 -0.09 -0.37 0.05 -0.01 -0.04 -0.05 -0.05 -0.16 -0.01 5 17 0.62 0.14 -0.17 0.05 -0.02 -0.48 -0.14 -0.03 -0.13 6 17 -0.04 -0.11 0.00 0.03 0.06 -0.05 -0.10 -0.25 0.02 7 35 -0.04 0.05 -0.01 0.03 -0.03 -0.02 -0.14 0.15 -0.01 8 35 0.08 0.03 0.14 0.01 -0.01 -0.12 -0.05 -0.01 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 -- 85.4338 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 -0.27 0.27 -0.03 -0.03 0.03 0.00 0.24 -0.27 0.03 4 17 -0.13 -0.36 0.00 0.02 0.06 0.00 -0.10 -0.35 0.00 5 17 -0.04 -0.01 0.11 0.00 -0.01 -0.01 0.00 -0.01 0.00 6 17 0.03 0.04 0.00 -0.12 -0.46 0.03 -0.01 -0.06 0.00 7 35 0.05 -0.04 0.00 0.07 -0.08 0.00 0.01 -0.01 0.00 8 35 -0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3212.787026545.607797420.75713 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 -0.345418 -0.795355 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 5.260038 12.111684 Vib (V=0) 1 0.146571D+02 1.166049 2.684927 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 -0.000014016 -0.000004089 2 13 0.000257597 -0.000076615 -0.000024472 3 17 0.000007561 -0.000007981 0.000007730 4 17 -0.000008144 -0.000002244 -0.000003752 5 17 -0.000193645 -0.000040508 -0.000009927 6 17 0.000000757 -0.000001295 0.000011187 7 35 -0.000019042 0.000016379 0.000030030 8 35 0.000065942 0.000126280 -0.000006708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257597 RMS 0.000078227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213463 RMS 0.000049348 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)= 0.00775710 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 3.96216 0.00001 0.00000 0.00004 0.00004 3.96220 R2 3.96289 0.00001 0.00000 -0.00001 -0.00001 3.96287 R3 4.33545 -0.00001 0.00000 -0.00175 -0.00175 4.33369 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 3.96544 0.00001 0.00000 0.00002 0.00002 3.96547 R7 4.21768 -0.00002 0.00000 -0.00026 -0.00026 4.21742 R8 4.62009 -0.00010 0.00000 -0.00283 -0.00283 4.61726 A1 2.10267 0.00000 0.00000 -0.00004 -0.00004 2.10263 A2 1.91211 0.00000 0.00000 0.00066 0.00067 1.91278 A3 1.93430 0.00001 0.00000 -0.00065 -0.00065 1.93365 A4 1.91131 0.00001 0.00000 0.00088 0.00088 1.91219 A5 1.93425 0.00002 0.00000 -0.00039 -0.00038 1.93386 A6 1.60430 -0.00005 0.00000 -0.00051 -0.00052 1.60378 A7 1.89469 0.00001 0.00000 -0.00079 -0.00079 1.89390 A8 1.91296 0.00000 0.00000 -0.00067 -0.00067 1.91229 A9 1.59600 -0.00006 0.00000 -0.00059 -0.00060 1.59540 A10 2.13533 -0.00001 0.00000 -0.00009 -0.00009 2.13524 A11 1.91435 0.00001 0.00000 0.00050 0.00050 1.91485 A12 1.93393 0.00004 0.00000 0.00142 0.00142 1.93535 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 -0.00752 -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 -1.95183 0.00002 0.00000 0.00597 0.00598 -1.94585 D5 1.94922 0.00000 0.00000 0.00702 0.00702 1.95625 D6 -0.00087 0.00000 0.00000 0.00636 0.00636 0.00550 D7 -1.94414 0.00002 0.00000 0.00650 0.00651 -1.93764 D8 1.96635 0.00002 0.00000 0.00787 0.00787 1.97423 D9 -0.00091 0.00000 0.00000 0.00670 0.00670 0.00579 D10 0.00086 0.00000 0.00000 -0.00634 -0.00633 -0.00547 D11 1.92617 -0.00002 0.00000 -0.00734 -0.00734 1.91884 D12 -1.94747 0.00001 0.00000 -0.00561 -0.00561 -1.95307 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 0.000756 0.001200 YES Predicted change in Energy=-1.242307D-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,-6.9290357736,1.35672 6374,0.0027399954|Al,-4.598942184,3.6871450984,-0.0113500606|Cl,-7.704 6531314,0.6714591903,1.8261769768|Cl,-7.7098930583,0.659457844,-1.8143 389358|Cl,-6.8999381389,3.6507458355,-0.005774183|Cl,-3.9382865072,4.4 300024977,1.8366423205|Br,-3.867578701,4.5018821106,-1.9562650367|Br,- 4.4986628756,1.2443832895,-0.0003660666||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,-0.0360834,-0.0376719,1.814798,-0.5082129,-0.1505619 ,0.1972933,-0.1413777,-0.4434075,0.1619073,0.2656681,0.2283578,-0.8008 741,-0.5098817,-0.1522799,-0.1881508,-0.1433702,-0.4465485,-0.1559516, -0.2631094,-0.2282047,-0.7877282,-0.9181152,-0.1843243,0.0301231,-0.18 70565,-0.8963555,0.0196763,0.0163167,0.0117312,-0.2948397,-0.4262871,- 0.1315998,-0.1481573,-0.1395107,-0.4876607,-0.1809511,-0.2135614,-0.24 91278,-0.8501962,-0.3515382,-0.1293458,0.1589906,-0.1371341,-0.4108082 ,0.1908491,0.2270632,0.2622401,-0.7087677,-0.7802403,-0.1587716,0.0164 092,-0.1551028,-0.8029399,0.0299035,0.0093967,0.0162142,-0.1804748|Pol ar=108.103726,17.7142638,108.697196,-2.0147544,-2.3552103,117.3261337| PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.12611369,0.04088711,0.11722785,-0.000 21660,0.00021540,0.25517059,0.00743368,-0.03003880,-0.00001079,0.11004 659,-0.02711845,0.00748539,-0.00016260,0.03805917,0.11643329,0.0003894 1,0.00027171,0.00482357,0.00226935,0.00224308,0.24615379,-0.02960369,- 0.01784879,0.04758428,-0.00086335,0.00381193,0.00007442,0.03197267,-0. 01765617,-0.02442628,0.04126658,0.00409226,-0.00100725,0.00002123,0.02 102430,0.02662227,0.04548769,0.04010302,-0.12118155,-0.00168669,-0.001 76279,-0.00132501,-0.05195133,-0.04585481,0.13120034,-0.02980812,-0.01 810285,-0.04760709,-0.00085295,0.00380135,-0.00010751,0.00262302,-0.00 023303,0.00153820,0.03217828,-0.01791596,-0.02492304,-0.04186455,0.004 09799,-0.00100582,-0.00005492,-0.00023350,0.00246419,0.00119851,0.0213 4212,0.02717661,-0.04543296,-0.04065968,-0.12045025,0.00173096,0.00182 565,-0.00128915,-0.00159233,-0.00128348,-0.00830085,0.05196772,0.04650 996,0.13035954,-0.01764265,0.01339438,0.00002465,-0.05549209,0.0016233 6,0.00023351,0.00187660,-0.00495113,0.00248690,0.00183482,-0.00496288, -0.00248550,0.08677248,0.00168453,-0.05751141,0.00043042,0.01252108,-0 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THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:21:42 2019.