Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2468. 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 17-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\atrd16_isomer2_opt_c2h_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- Trans-opt --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.94398 2.76602 0. Al 0. 1.77912 0. Al 0. -1.77912 0. Cl -1.94398 -2.76602 0. Br 2.03947 -2.91517 0. Br -2.03947 2.91517 0. Cl 0. 0. 1.64213 Cl 0. 0. -1.64213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.943984 2.766015 0.000000 2 13 0 0.000000 1.779124 0.000000 3 13 0 0.000000 -1.779124 0.000000 4 17 0 -1.943984 -2.766015 0.000000 5 35 0 2.039471 -2.915172 0.000000 6 35 0 -2.039471 2.915172 0.000000 7 17 0 0.000000 0.000000 1.642125 8 17 0 0.000000 0.000000 -1.642125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.180144 0.000000 3 Al 4.943416 3.558248 0.000000 4 Cl 6.761631 4.943416 2.180144 0.000000 5 Br 5.681989 5.118189 2.334534 3.986247 0.000000 6 Br 3.986247 2.334534 5.118189 5.681989 7.115524 7 Cl 3.758522 2.421127 2.421127 3.758522 3.918449 8 Cl 3.758522 2.421127 2.421127 3.758522 3.918449 6 7 8 6 Br 0.000000 7 Cl 3.918449 0.000000 8 Cl 3.918449 3.284250 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.943984 2.766015 0.000000 2 13 0 0.000000 1.779124 0.000000 3 13 0 0.000000 -1.779124 0.000000 4 17 0 -1.943984 -2.766015 0.000000 5 35 0 2.039471 -2.915172 0.000000 6 35 0 -2.039471 2.915172 0.000000 7 17 0 0.000000 0.000000 1.642125 8 17 0 0.000000 0.000000 -1.642125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5764382 0.2047319 0.1702740 Standard basis: LANL2DZ (5D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8268217304 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -90.4728796318 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 3.7537 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3056530. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.42D+02 5.85D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.35D+01 9.41D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 1.37D-01 9.19D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 8.48D-04 7.74D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 2.62D-06 2.76D-04. 13 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 4.74D-09 1.28D-05. 4 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 6.26D-12 5.46D-07. 3 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 1.02D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90656 -0.88166 -0.84363 -0.84187 -0.79853 Alpha occ. eigenvalues -- -0.79771 -0.52161 -0.49901 -0.46333 -0.43729 Alpha occ. eigenvalues -- -0.43465 -0.41838 -0.40351 -0.40307 -0.39930 Alpha occ. eigenvalues -- -0.38305 -0.36381 -0.35872 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33767 -0.33437 -0.33431 -0.33309 Alpha virt. eigenvalues -- -0.12029 -0.09734 -0.06993 -0.01251 -0.01243 Alpha virt. eigenvalues -- -0.00650 0.01584 0.02840 0.13914 0.14943 Alpha virt. eigenvalues -- 0.16284 0.16766 0.18300 0.19929 0.48885 Alpha virt. eigenvalues -- 0.49011 0.49211 0.50387 0.53288 0.53407 Alpha virt. eigenvalues -- 0.60924 0.63971 0.68191 0.68586 0.70821 Alpha virt. eigenvalues -- 0.71332 0.73465 0.73758 0.75153 0.76622 Alpha virt. eigenvalues -- 0.80008 0.80117 3.53341 6.20886 6.74806 Alpha virt. eigenvalues -- 7.10168 7.99449 10.04072 18.74770 18.96053 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.90656 -0.88166 -0.84363 -0.84187 -0.79853 1 1 Cl 1S 0.04597 0.00000 0.40561 0.40514 0.05071 2 2S 0.02782 0.00000 0.28343 0.28664 0.03702 3 3PX -0.00915 0.00000 -0.05381 -0.05278 -0.00278 4 3PY -0.00692 0.00000 -0.02852 -0.02738 -0.00319 5 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 6 4PX -0.00592 0.00000 -0.04185 -0.04204 -0.00020 7 4PY -0.00291 0.00000 -0.02066 -0.02158 -0.00182 8 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 9 2 Al 1S 0.06843 0.00000 0.06585 0.05176 -0.05149 10 2S 0.00896 0.00000 0.01184 0.00046 -0.01862 11 3PX 0.00261 0.00000 0.04240 0.04365 0.05139 12 3PY -0.03922 0.00000 0.02204 0.03065 -0.01849 13 3PZ 0.00000 0.03438 0.00000 0.00000 0.00000 14 4PX -0.00024 0.00000 -0.00712 -0.01329 -0.00615 15 4PY 0.00633 0.00000 -0.01409 -0.00924 0.01120 16 4PZ 0.00000 -0.00298 0.00000 0.00000 0.00000 17 3 Al 1S 0.06843 0.00000 -0.06585 0.05176 0.05149 18 2S 0.00896 0.00000 -0.01184 0.00046 0.01862 19 3PX -0.00261 0.00000 0.04240 -0.04365 0.05139 20 3PY 0.03922 0.00000 0.02204 -0.03065 -0.01849 21 3PZ 0.00000 0.03438 0.00000 0.00000 0.00000 22 4PX 0.00024 0.00000 -0.00712 0.01329 -0.00615 23 4PY -0.00633 0.00000 -0.01409 0.00924 0.01120 24 4PZ 0.00000 -0.00298 0.00000 0.00000 0.00000 25 4 Cl 1S 0.04597 0.00000 -0.40561 0.40514 -0.05071 26 2S 0.02782 0.00000 -0.28343 0.28664 -0.03702 27 3PX 0.00915 0.00000 -0.05381 0.05278 -0.00278 28 3PY 0.00692 0.00000 -0.02852 0.02738 -0.00319 29 3PZ 0.00000 0.00224 0.00000 0.00000 0.00000 30 4PX 0.00592 0.00000 -0.04185 0.04204 -0.00020 31 4PY 0.00291 0.00000 -0.02066 0.02158 -0.00182 32 4PZ 0.00000 -0.00057 0.00000 0.00000 0.00000 33 5 Br 1S 0.01074 0.00000 -0.01852 0.01364 0.19377 34 2S 0.02585 0.00000 -0.04834 0.03454 0.51319 35 3PX -0.00588 0.00000 0.00826 -0.00622 -0.05078 36 3PY 0.00508 0.00000 -0.00354 0.00171 0.02986 37 3PZ 0.00000 0.00204 0.00000 0.00000 0.00000 38 4PX -0.00267 0.00000 0.00652 -0.00558 -0.02759 39 4PY 0.00157 0.00000 -0.00159 0.00192 0.01436 40 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 41 6 Br 1S 0.01074 0.00000 0.01852 0.01364 -0.19377 42 2S 0.02585 0.00000 0.04834 0.03454 -0.51319 43 3PX 0.00588 0.00000 0.00826 0.00622 -0.05078 44 3PY -0.00508 0.00000 -0.00354 -0.00171 0.02986 45 3PZ 0.00000 0.00204 0.00000 0.00000 0.00000 46 4PX 0.00267 0.00000 0.00652 0.00558 -0.02759 47 4PY -0.00157 0.00000 -0.00159 -0.00192 0.01436 48 4PZ 0.00000 -0.00072 0.00000 0.00000 0.00000 49 7 Cl 1S 0.39391 0.42203 0.00000 -0.06498 0.00000 50 2S 0.27544 0.30513 0.00000 -0.05166 0.00000 51 3PX 0.00000 0.00000 0.00326 0.00000 0.00399 52 3PY 0.00000 0.00000 0.00925 0.00000 -0.00814 53 3PZ -0.05848 -0.04514 0.00000 0.00556 0.00000 54 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 55 4PY 0.00000 0.00000 0.00100 0.00000 -0.00217 56 4PZ -0.05359 -0.05273 0.00000 0.00716 0.00000 57 8 Cl 1S 0.39391 -0.42203 0.00000 -0.06498 0.00000 58 2S 0.27544 -0.30513 0.00000 -0.05166 0.00000 59 3PX 0.00000 0.00000 0.00326 0.00000 0.00399 60 3PY 0.00000 0.00000 0.00925 0.00000 -0.00814 61 3PZ 0.05848 -0.04514 0.00000 -0.00556 0.00000 62 4PX 0.00000 0.00000 0.00120 0.00000 0.00292 63 4PY 0.00000 0.00000 0.00100 0.00000 -0.00217 64 4PZ 0.05359 -0.05273 0.00000 -0.00716 0.00000 6 7 8 9 10 (AG)--O (BU)--O (AG)--O (BG)--O (AG)--O Eigenvalues -- -0.79771 -0.52161 -0.49901 -0.46333 -0.43729 1 1 Cl 1S -0.04166 -0.08428 0.06625 0.00000 0.08747 2 2S -0.03259 -0.09154 0.06781 0.00000 0.09826 3 3PX 0.00213 -0.07698 0.07354 0.00000 0.21379 4 3PY 0.00324 -0.05331 0.05286 0.00000 0.05702 5 3PZ 0.00000 0.00000 0.00000 0.05235 0.00000 6 4PX -0.00036 -0.06312 0.07086 0.00000 0.19378 7 4PY 0.00103 -0.03120 0.03964 0.00000 0.05444 8 4PZ 0.00000 0.00000 0.00000 0.05012 0.00000 9 2 Al 1S 0.04501 0.23469 -0.19657 0.00000 -0.13182 10 2S 0.00994 0.17957 -0.10460 0.00000 -0.07831 11 3PX -0.05122 -0.00021 -0.00080 0.00000 -0.02674 12 3PY 0.02537 -0.05378 0.06082 0.00000 -0.15814 13 3PZ 0.00000 0.00000 0.00000 0.16323 0.00000 14 4PX 0.01304 0.00072 0.00072 0.00000 0.00346 15 4PY -0.00689 -0.06187 0.03017 0.00000 -0.01323 16 4PZ 0.00000 0.00000 0.00000 0.01209 0.00000 17 3 Al 1S 0.04501 -0.23469 -0.19657 0.00000 -0.13182 18 2S 0.00994 -0.17957 -0.10460 0.00000 -0.07831 19 3PX 0.05122 -0.00021 0.00080 0.00000 0.02674 20 3PY -0.02537 -0.05378 -0.06082 0.00000 0.15814 21 3PZ 0.00000 0.00000 0.00000 -0.16323 0.00000 22 4PX -0.01304 0.00072 -0.00072 0.00000 -0.00346 23 4PY 0.00689 -0.06187 -0.03017 0.00000 0.01323 24 4PZ 0.00000 0.00000 0.00000 -0.01209 0.00000 25 4 Cl 1S -0.04166 0.08428 0.06625 0.00000 0.08747 26 2S -0.03259 0.09154 0.06781 0.00000 0.09826 27 3PX -0.00213 -0.07698 -0.07354 0.00000 -0.21379 28 3PY -0.00324 -0.05331 -0.05286 0.00000 -0.05702 29 3PZ 0.00000 0.00000 0.00000 -0.05235 0.00000 30 4PX 0.00036 -0.06312 -0.07086 0.00000 -0.19378 31 4PY -0.00103 -0.03120 -0.03964 0.00000 -0.05444 32 4PZ 0.00000 0.00000 0.00000 -0.05012 0.00000 33 5 Br 1S 0.19467 0.03989 0.02975 0.00000 0.03205 34 2S 0.51775 0.12695 0.09381 0.00000 0.10819 35 3PX -0.05058 0.06624 0.06064 0.00000 0.14346 36 3PY 0.02927 -0.05011 -0.04744 0.00000 -0.03585 37 3PZ 0.00000 0.00000 0.00000 -0.04027 0.00000 38 4PX -0.02780 0.04704 0.05139 0.00000 0.10941 39 4PY 0.01541 -0.01984 -0.02521 0.00000 -0.02964 40 4PZ 0.00000 0.00000 0.00000 -0.03367 0.00000 41 6 Br 1S 0.19467 -0.03989 0.02975 0.00000 0.03205 42 2S 0.51775 -0.12695 0.09381 0.00000 0.10819 43 3PX 0.05058 0.06624 -0.06064 0.00000 -0.14346 44 3PY -0.02927 -0.05011 0.04744 0.00000 0.03585 45 3PZ 0.00000 0.00000 0.00000 0.04027 0.00000 46 4PX 0.02780 0.04704 -0.05139 0.00000 -0.10941 47 4PY -0.01541 -0.01984 0.02521 0.00000 0.02964 48 4PZ 0.00000 0.00000 0.00000 0.03367 0.00000 49 7 Cl 1S -0.03432 0.00000 0.14699 0.00000 -0.02572 50 2S -0.03076 0.00000 0.16244 0.00000 -0.01094 51 3PX 0.00000 -0.00056 0.00000 0.00040 0.00000 52 3PY 0.00000 0.24413 0.00000 0.32964 0.00000 53 3PZ 0.00150 0.00000 0.24312 0.00000 -0.17319 54 4PX 0.00000 -0.00049 0.00000 0.00081 0.00000 55 4PY 0.00000 0.20245 0.00000 0.33806 0.00000 56 4PZ 0.00249 0.00000 0.24117 0.00000 -0.18155 57 8 Cl 1S -0.03432 0.00000 0.14699 0.00000 -0.02572 58 2S -0.03076 0.00000 0.16244 0.00000 -0.01094 59 3PX 0.00000 -0.00056 0.00000 -0.00040 0.00000 60 3PY 0.00000 0.24413 0.00000 -0.32964 0.00000 61 3PZ -0.00150 0.00000 -0.24312 0.00000 0.17319 62 4PX 0.00000 -0.00049 0.00000 -0.00081 0.00000 63 4PY 0.00000 0.20245 0.00000 -0.33806 0.00000 64 4PZ -0.00249 0.00000 -0.24117 0.00000 0.18155 11 12 13 14 15 (BU)--O (BU)--O (AG)--O (AU)--O (BG)--O Eigenvalues -- -0.43465 -0.41838 -0.40351 -0.40307 -0.39930 1 1 Cl 1S -0.06698 0.05899 -0.05352 0.00000 0.00000 2 2S -0.09006 0.05463 -0.04895 0.00000 0.00000 3 3PX -0.12536 0.20836 -0.15404 0.00000 0.00000 4 3PY -0.10964 0.01450 -0.15670 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.04968 0.05101 6 4PX -0.09705 0.20526 -0.13859 0.00000 0.00000 7 4PY -0.09677 0.00824 -0.14840 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 -0.05155 0.06539 9 2 Al 1S 0.00848 -0.09232 -0.03375 0.00000 0.00000 10 2S 0.00741 -0.05042 -0.02271 0.00000 0.00000 11 3PX 0.17481 0.01185 0.21763 0.00000 0.00000 12 3PY 0.02087 -0.16455 -0.03238 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 -0.09222 0.00080 14 4PX 0.04534 0.01843 -0.02198 0.00000 0.00000 15 4PY -0.00386 0.01658 -0.00737 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.01204 0.00578 17 3 Al 1S -0.00848 0.09232 -0.03375 0.00000 0.00000 18 2S -0.00741 0.05042 -0.02271 0.00000 0.00000 19 3PX 0.17481 0.01185 -0.21763 0.00000 0.00000 20 3PY 0.02087 -0.16455 0.03238 0.00000 0.00000 21 3PZ 0.00000 0.00000 0.00000 -0.09222 -0.00080 22 4PX 0.04534 0.01843 0.02198 0.00000 0.00000 23 4PY -0.00386 0.01658 0.00737 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.01204 -0.00578 25 4 Cl 1S 0.06698 -0.05899 -0.05352 0.00000 0.00000 26 2S 0.09006 -0.05463 -0.04895 0.00000 0.00000 27 3PX -0.12536 0.20836 0.15404 0.00000 0.00000 28 3PY -0.10964 0.01450 0.15670 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.04968 -0.05101 30 4PX -0.09705 0.20526 0.13859 0.00000 0.00000 31 4PY -0.09677 0.00824 0.14840 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.05155 -0.06539 33 5 Br 1S -0.02528 -0.03031 0.03870 0.00000 0.00000 34 2S -0.09190 -0.10117 0.12117 0.00000 0.00000 35 3PX -0.07081 -0.16691 0.22026 0.00000 0.00000 36 3PY 0.08572 0.04647 -0.14834 0.00000 0.00000 37 3PZ 0.00000 0.00000 0.00000 -0.03068 0.02903 38 4PX -0.04044 -0.13488 0.16875 0.00000 0.00000 39 4PY 0.06519 0.02764 -0.11969 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 -0.02734 0.04395 41 6 Br 1S 0.02528 0.03031 0.03870 0.00000 0.00000 42 2S 0.09190 0.10117 0.12117 0.00000 0.00000 43 3PX -0.07081 -0.16691 -0.22026 0.00000 0.00000 44 3PY 0.08572 0.04647 0.14834 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 -0.03068 -0.02903 46 4PX -0.04044 -0.13488 -0.16875 0.00000 0.00000 47 4PY 0.06519 0.02764 0.11969 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 -0.02734 -0.04395 49 7 Cl 1S 0.00000 0.00000 0.00190 0.05945 0.00000 50 2S 0.00000 0.00000 0.00308 0.03728 0.00000 51 3PX 0.26392 0.07116 0.00000 0.00000 0.37043 52 3PY -0.03362 0.19636 0.00000 0.00000 -0.00655 53 3PZ 0.00000 0.00000 -0.01620 0.37182 0.00000 54 4PX 0.26751 0.07037 0.00000 0.00000 0.39929 55 4PY -0.03585 0.20744 0.00000 0.00000 -0.00947 56 4PZ 0.00000 0.00000 -0.01542 0.39364 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00190 -0.05945 0.00000 58 2S 0.00000 0.00000 0.00308 -0.03728 0.00000 59 3PX 0.26392 0.07116 0.00000 0.00000 -0.37043 60 3PY -0.03362 0.19636 0.00000 0.00000 0.00655 61 3PZ 0.00000 0.00000 0.01620 0.37182 0.00000 62 4PX 0.26751 0.07037 0.00000 0.00000 -0.39929 63 4PY -0.03585 0.20744 0.00000 0.00000 0.00947 64 4PZ 0.00000 0.00000 0.01542 0.39364 0.00000 16 17 18 19 20 (BU)--O (AU)--O (AG)--O (BG)--O (BU)--O Eigenvalues -- -0.38305 -0.36381 -0.35872 -0.35695 -0.35655 1 1 Cl 1S 0.02866 0.00000 -0.00033 0.00000 0.00065 2 2S 0.00837 0.00000 -0.00704 0.00000 -0.00952 3 3PX 0.14400 0.00000 -0.15628 0.00000 -0.13379 4 3PY 0.10722 0.00000 0.30220 0.00000 0.31318 5 3PZ 0.00000 0.34204 0.00000 0.35369 0.00000 6 4PX 0.14626 0.00000 -0.15961 0.00000 -0.13351 7 4PY 0.10609 0.00000 0.31838 0.00000 0.32325 8 4PZ 0.00000 0.35566 0.00000 0.36660 0.00000 9 2 Al 1S 0.02468 0.00000 -0.02338 0.00000 -0.02602 10 2S 0.01919 0.00000 -0.00962 0.00000 -0.04330 11 3PX -0.13013 0.00000 0.01515 0.00000 0.01763 12 3PY 0.03527 0.00000 0.02931 0.00000 0.02405 13 3PZ 0.00000 0.08393 0.00000 0.04179 0.00000 14 4PX 0.05691 0.00000 -0.01835 0.00000 -0.01725 15 4PY 0.00184 0.00000 0.07116 0.00000 0.11096 16 4PZ 0.00000 0.07363 0.00000 0.07132 0.00000 17 3 Al 1S -0.02468 0.00000 -0.02338 0.00000 0.02602 18 2S -0.01919 0.00000 -0.00962 0.00000 0.04330 19 3PX -0.13013 0.00000 -0.01515 0.00000 0.01763 20 3PY 0.03527 0.00000 -0.02931 0.00000 0.02405 21 3PZ 0.00000 0.08393 0.00000 -0.04179 0.00000 22 4PX 0.05691 0.00000 0.01835 0.00000 -0.01725 23 4PY 0.00184 0.00000 -0.07116 0.00000 0.11096 24 4PZ 0.00000 0.07363 0.00000 -0.07132 0.00000 25 4 Cl 1S -0.02866 0.00000 -0.00033 0.00000 -0.00065 26 2S -0.00837 0.00000 -0.00704 0.00000 0.00952 27 3PX 0.14400 0.00000 0.15628 0.00000 -0.13379 28 3PY 0.10722 0.00000 -0.30220 0.00000 0.31318 29 3PZ 0.00000 0.34204 0.00000 -0.35369 0.00000 30 4PX 0.14626 0.00000 0.15961 0.00000 -0.13351 31 4PY 0.10609 0.00000 -0.31838 0.00000 0.32325 32 4PZ 0.00000 0.35566 0.00000 -0.36660 0.00000 33 5 Br 1S 0.02318 0.00000 0.00337 0.00000 -0.00304 34 2S 0.06189 0.00000 -0.00392 0.00000 0.00696 35 3PX 0.21584 0.00000 0.02572 0.00000 -0.03973 36 3PY -0.09738 0.00000 -0.12977 0.00000 0.12689 37 3PZ 0.00000 0.09802 0.00000 -0.06442 0.00000 38 4PX 0.18067 0.00000 0.02905 0.00000 -0.04388 39 4PY -0.07783 0.00000 -0.11838 0.00000 0.10846 40 4PZ 0.00000 0.07276 0.00000 -0.04097 0.00000 41 6 Br 1S -0.02318 0.00000 0.00337 0.00000 0.00304 42 2S -0.06189 0.00000 -0.00392 0.00000 -0.00696 43 3PX 0.21584 0.00000 -0.02572 0.00000 -0.03973 44 3PY -0.09738 0.00000 0.12977 0.00000 0.12689 45 3PZ 0.00000 0.09802 0.00000 0.06442 0.00000 46 4PX 0.18067 0.00000 -0.02905 0.00000 -0.04388 47 4PY -0.07783 0.00000 0.11838 0.00000 0.10846 48 4PZ 0.00000 0.07276 0.00000 0.04097 0.00000 49 7 Cl 1S 0.00000 -0.02198 0.01331 0.00000 0.00000 50 2S 0.00000 -0.06114 0.05396 0.00000 0.00000 51 3PX 0.23373 0.00000 0.00000 -0.06109 0.03264 52 3PY -0.02315 0.00000 0.00000 -0.09263 0.08522 53 3PZ 0.00000 0.07595 -0.06718 0.00000 0.00000 54 4PX 0.23766 0.00000 0.00000 -0.05356 0.03041 55 4PY -0.02709 0.00000 0.00000 -0.13494 0.11752 56 4PZ 0.00000 0.09440 -0.10528 0.00000 0.00000 57 8 Cl 1S 0.00000 0.02198 0.01331 0.00000 0.00000 58 2S 0.00000 0.06114 0.05396 0.00000 0.00000 59 3PX 0.23373 0.00000 0.00000 0.06109 0.03264 60 3PY -0.02315 0.00000 0.00000 0.09263 0.08522 61 3PZ 0.00000 0.07595 0.06718 0.00000 0.00000 62 4PX 0.23766 0.00000 0.00000 0.05356 0.03041 63 4PY -0.02709 0.00000 0.00000 0.13494 0.11752 64 4PZ 0.00000 0.09440 0.10528 0.00000 0.00000 21 22 23 24 25 (AU)--O (BG)--O (AG)--O (BU)--O (AG)--V Eigenvalues -- -0.33767 -0.33437 -0.33431 -0.33309 -0.12029 1 1 Cl 1S 0.00000 0.00000 0.00201 -0.00267 -0.07371 2 2S 0.00000 0.00000 0.02715 -0.02520 -0.18696 3 3PX 0.00000 0.00000 -0.09693 0.08436 0.14048 4 3PY 0.00000 0.00000 0.07558 -0.07514 0.07802 5 3PZ -0.11365 0.07131 0.00000 0.00000 0.00000 6 4PX 0.00000 0.00000 -0.11836 0.10382 0.22379 7 4PY 0.00000 0.00000 0.07521 -0.07712 0.12004 8 4PZ -0.13440 0.08870 0.00000 0.00000 0.00000 9 2 Al 1S 0.00000 0.00000 0.00297 -0.00621 0.33311 10 2S 0.00000 0.00000 -0.00342 -0.01301 0.66199 11 3PX 0.00000 0.00000 -0.01440 0.01280 -0.01855 12 3PY 0.00000 0.00000 -0.02763 0.02671 -0.05330 13 3PZ 0.05097 -0.03389 0.00000 0.00000 0.00000 14 4PX 0.00000 0.00000 -0.04122 0.03156 0.01059 15 4PY 0.00000 0.00000 -0.03182 0.04998 0.02577 16 4PZ 0.03204 -0.04033 0.00000 0.00000 0.00000 17 3 Al 1S 0.00000 0.00000 0.00297 0.00621 0.33311 18 2S 0.00000 0.00000 -0.00342 0.01301 0.66199 19 3PX 0.00000 0.00000 0.01440 0.01280 0.01855 20 3PY 0.00000 0.00000 0.02763 0.02671 0.05330 21 3PZ 0.05097 0.03389 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.04122 0.03156 -0.01059 23 4PY 0.00000 0.00000 0.03182 0.04998 -0.02577 24 4PZ 0.03204 0.04033 0.00000 0.00000 0.00000 25 4 Cl 1S 0.00000 0.00000 0.00201 0.00267 -0.07371 26 2S 0.00000 0.00000 0.02715 0.02520 -0.18696 27 3PX 0.00000 0.00000 0.09693 0.08436 -0.14048 28 3PY 0.00000 0.00000 -0.07558 -0.07514 -0.07802 29 3PZ -0.11365 -0.07131 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.11836 0.10382 -0.22379 31 4PY 0.00000 0.00000 -0.07521 -0.07712 -0.12004 32 4PZ -0.13440 -0.08870 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 0.00000 -0.00023 -0.00046 -0.04270 34 2S 0.00000 0.00000 -0.00656 -0.00377 -0.21208 35 3PX 0.00000 0.00000 0.20573 0.18272 0.16775 36 3PY 0.00000 0.00000 0.30673 0.32117 -0.10445 37 3PZ 0.36513 0.37583 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.19509 0.17222 0.25122 39 4PY 0.00000 0.00000 0.28667 0.29532 -0.14316 40 4PZ 0.35196 0.35618 0.00000 0.00000 0.00000 41 6 Br 1S 0.00000 0.00000 -0.00023 0.00046 -0.04270 42 2S 0.00000 0.00000 -0.00656 0.00377 -0.21208 43 3PX 0.00000 0.00000 -0.20573 0.18272 -0.16775 44 3PY 0.00000 0.00000 -0.30673 0.32117 0.10445 45 3PZ 0.36513 -0.37583 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 -0.19509 0.17222 -0.25122 47 4PY 0.00000 0.00000 -0.28667 0.29532 0.14316 48 4PZ 0.35196 -0.35618 0.00000 0.00000 0.00000 49 7 Cl 1S -0.01442 0.00000 -0.00747 0.00000 -0.12481 50 2S -0.03197 0.00000 -0.02450 0.00000 -0.26644 51 3PX 0.00000 -0.05871 0.00000 -0.06693 0.00000 52 3PY 0.00000 0.05378 0.00000 0.03218 0.00000 53 3PZ 0.02339 0.00000 0.02609 0.00000 0.15829 54 4PX 0.00000 -0.04940 0.00000 -0.07097 0.00000 55 4PY 0.00000 0.08139 0.00000 0.04811 0.00000 56 4PZ 0.03430 0.00000 0.04462 0.00000 0.24837 57 8 Cl 1S 0.01442 0.00000 -0.00747 0.00000 -0.12481 58 2S 0.03197 0.00000 -0.02450 0.00000 -0.26644 59 3PX 0.00000 0.05871 0.00000 -0.06693 0.00000 60 3PY 0.00000 -0.05378 0.00000 0.03218 0.00000 61 3PZ 0.02339 0.00000 -0.02609 0.00000 -0.15829 62 4PX 0.00000 0.04940 0.00000 -0.07097 0.00000 63 4PY 0.00000 -0.08139 0.00000 0.04811 0.00000 64 4PZ 0.03430 0.00000 -0.04462 0.00000 -0.24837 26 27 28 29 30 (BU)--V (AU)--V (BG)--V (BU)--V (AG)--V Eigenvalues -- -0.09734 -0.06993 -0.01251 -0.01243 -0.00650 1 1 Cl 1S -0.06922 0.00000 0.00000 -0.07498 -0.06589 2 2S -0.16900 0.00000 0.00000 -0.24640 -0.24266 3 3PX 0.13447 0.00000 0.00000 0.10146 0.10349 4 3PY 0.06963 0.00000 0.00000 -0.05734 -0.06984 5 3PZ 0.00000 -0.12023 -0.11504 0.00000 0.00000 6 4PX 0.19974 0.00000 0.00000 0.23128 0.22102 7 4PY 0.13338 0.00000 0.00000 -0.08693 -0.06963 8 4PZ 0.00000 -0.17965 -0.17899 0.00000 0.00000 9 2 Al 1S 0.37116 0.00000 0.00000 -0.04550 0.00208 10 2S 0.78145 0.00000 0.00000 -0.15289 0.15764 11 3PX -0.02845 0.00000 0.00000 0.03917 0.03821 12 3PY -0.09934 0.00000 0.00000 0.50351 0.40003 13 3PZ 0.00000 0.46260 0.47741 0.00000 0.00000 14 4PX -0.00340 0.00000 0.00000 0.10364 0.12292 15 4PY -0.12343 0.00000 0.00000 0.87641 0.65595 16 4PZ 0.00000 0.46450 0.59946 0.00000 0.00000 17 3 Al 1S -0.37116 0.00000 0.00000 0.04550 0.00208 18 2S -0.78145 0.00000 0.00000 0.15289 0.15764 19 3PX -0.02845 0.00000 0.00000 0.03917 -0.03821 20 3PY -0.09934 0.00000 0.00000 0.50351 -0.40003 21 3PZ 0.00000 0.46260 -0.47741 0.00000 0.00000 22 4PX -0.00340 0.00000 0.00000 0.10364 -0.12292 23 4PY -0.12343 0.00000 0.00000 0.87641 -0.65595 24 4PZ 0.00000 0.46450 -0.59946 0.00000 0.00000 25 4 Cl 1S 0.06922 0.00000 0.00000 0.07498 -0.06589 26 2S 0.16900 0.00000 0.00000 0.24640 -0.24266 27 3PX 0.13447 0.00000 0.00000 0.10146 -0.10349 28 3PY 0.06963 0.00000 0.00000 -0.05734 0.06984 29 3PZ 0.00000 -0.12023 0.11504 0.00000 0.00000 30 4PX 0.19974 0.00000 0.00000 0.23128 -0.22102 31 4PY 0.13338 0.00000 0.00000 -0.08693 0.06963 32 4PZ 0.00000 -0.17965 0.17899 0.00000 0.00000 33 5 Br 1S 0.04182 0.00000 0.00000 0.03217 -0.02723 34 2S 0.20538 0.00000 0.00000 0.18652 -0.16400 35 3PX -0.16150 0.00000 0.00000 -0.10697 0.10666 36 3PY 0.09202 0.00000 0.00000 -0.06726 0.08103 37 3PZ 0.00000 -0.12579 0.11918 0.00000 0.00000 38 4PX -0.22922 0.00000 0.00000 -0.22465 0.20654 39 4PY 0.16791 0.00000 0.00000 -0.12182 0.09889 40 4PZ 0.00000 -0.17855 0.17956 0.00000 0.00000 41 6 Br 1S -0.04182 0.00000 0.00000 -0.03217 -0.02723 42 2S -0.20538 0.00000 0.00000 -0.18652 -0.16400 43 3PX -0.16150 0.00000 0.00000 -0.10697 -0.10666 44 3PY 0.09202 0.00000 0.00000 -0.06726 -0.08103 45 3PZ 0.00000 -0.12579 -0.11918 0.00000 0.00000 46 4PX -0.22922 0.00000 0.00000 -0.22465 -0.20654 47 4PY 0.16791 0.00000 0.00000 -0.12182 -0.09889 48 4PZ 0.00000 -0.17855 -0.17956 0.00000 0.00000 49 7 Cl 1S 0.00000 -0.13070 0.00000 0.00000 0.11672 50 2S 0.00000 -0.33449 0.00000 0.00000 0.37900 51 3PX 0.00545 0.00000 0.00089 -0.02172 0.00000 52 3PY -0.21660 0.00000 -0.19453 0.06264 0.00000 53 3PZ 0.00000 0.04615 0.00000 0.00000 -0.16279 54 4PX 0.00182 0.00000 -0.00173 -0.03513 0.00000 55 4PY -0.36767 0.00000 -0.37985 0.26651 0.00000 56 4PZ 0.00000 0.11061 0.00000 0.00000 -0.28759 57 8 Cl 1S 0.00000 0.13070 0.00000 0.00000 0.11672 58 2S 0.00000 0.33449 0.00000 0.00000 0.37900 59 3PX 0.00545 0.00000 -0.00089 -0.02172 0.00000 60 3PY -0.21660 0.00000 0.19453 0.06264 0.00000 61 3PZ 0.00000 0.04615 0.00000 0.00000 0.16279 62 4PX 0.00182 0.00000 0.00173 -0.03513 0.00000 63 4PY -0.36767 0.00000 0.37985 0.26651 0.00000 64 4PZ 0.00000 0.11061 0.00000 0.00000 0.28759 31 32 33 34 35 (BU)--V (AG)--V (BU)--V (BG)--V (AU)--V Eigenvalues -- 0.01584 0.02840 0.13914 0.14943 0.16284 1 1 Cl 1S -0.10101 -0.11970 -0.01331 0.00000 0.00000 2 2S -0.35351 -0.42932 -0.05676 0.00000 0.00000 3 3PX 0.03445 0.05773 0.00312 0.00000 0.00000 4 3PY 0.10657 0.10335 -0.04227 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 -0.04018 -0.03885 6 4PX 0.15040 0.20363 0.04541 0.00000 0.00000 7 4PY 0.19586 0.21570 -0.13863 0.00000 0.00000 8 4PZ 0.00000 0.00000 0.00000 -0.10579 -0.08089 9 2 Al 1S 0.02635 0.01840 -0.11014 0.00000 0.00000 10 2S 0.04785 0.02795 -0.51765 0.00000 0.00000 11 3PX 0.33401 0.46350 0.40570 0.00000 0.00000 12 3PY -0.07916 -0.06067 -0.73880 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.00000 -0.80862 -0.82810 14 4PX 0.76223 0.92271 -0.34661 0.00000 0.00000 15 4PY -0.05726 -0.02767 1.47324 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.00000 1.14922 0.99063 17 3 Al 1S -0.02635 0.01840 0.11014 0.00000 0.00000 18 2S -0.04785 0.02795 0.51765 0.00000 0.00000 19 3PX 0.33401 -0.46350 0.40570 0.00000 0.00000 20 3PY -0.07916 0.06067 -0.73880 0.00000 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.80862 -0.82810 22 4PX 0.76223 -0.92271 -0.34661 0.00000 0.00000 23 4PY -0.05726 0.02767 1.47324 0.00000 0.00000 24 4PZ 0.00000 0.00000 0.00000 -1.14922 0.99063 25 4 Cl 1S 0.10101 -0.11970 0.01331 0.00000 0.00000 26 2S 0.35351 -0.42932 0.05676 0.00000 0.00000 27 3PX 0.03445 -0.05773 0.00312 0.00000 0.00000 28 3PY 0.10657 -0.10335 -0.04227 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.04018 -0.03885 30 4PX 0.15040 -0.20363 0.04541 0.00000 0.00000 31 4PY 0.19586 -0.21570 -0.13863 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.10579 -0.08089 33 5 Br 1S -0.06355 0.07359 0.00891 0.00000 0.00000 34 2S -0.39486 0.46351 0.19622 0.00000 0.00000 35 3PX 0.04377 -0.06970 0.07546 0.00000 0.00000 36 3PY -0.10090 0.09711 -0.06794 0.00000 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.05595 -0.05955 38 4PX 0.19546 -0.23635 0.08890 0.00000 0.00000 39 4PY -0.20058 0.23660 -0.21776 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.12133 -0.08859 41 6 Br 1S 0.06355 0.07359 -0.00891 0.00000 0.00000 42 2S 0.39486 0.46351 -0.19622 0.00000 0.00000 43 3PX 0.04377 0.06970 0.07546 0.00000 0.00000 44 3PY -0.10090 -0.09711 -0.06794 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 -0.05595 -0.05955 46 4PX 0.19546 0.23635 0.08890 0.00000 0.00000 47 4PY -0.20058 -0.23660 -0.21776 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 -0.12133 -0.08859 49 7 Cl 1S 0.00000 -0.01941 0.00000 0.00000 -0.02844 50 2S 0.00000 -0.04001 0.00000 0.00000 -0.34700 51 3PX -0.18511 0.00000 0.01056 -0.00120 0.00000 52 3PY -0.02038 0.00000 -0.04270 0.05151 0.00000 53 3PZ 0.00000 0.02437 0.00000 0.00000 -0.13478 54 4PX -0.24373 0.00000 0.05552 -0.00021 0.00000 55 4PY -0.04861 0.00000 0.03361 -0.08512 0.00000 56 4PZ 0.00000 0.03735 0.00000 0.00000 -0.12812 57 8 Cl 1S 0.00000 -0.01941 0.00000 0.00000 0.02844 58 2S 0.00000 -0.04001 0.00000 0.00000 0.34700 59 3PX -0.18511 0.00000 0.01056 0.00120 0.00000 60 3PY -0.02038 0.00000 -0.04270 -0.05151 0.00000 61 3PZ 0.00000 -0.02437 0.00000 0.00000 -0.13478 62 4PX -0.24373 0.00000 0.05552 0.00021 0.00000 63 4PY -0.04861 0.00000 0.03361 0.08512 0.00000 64 4PZ 0.00000 -0.03735 0.00000 0.00000 -0.12812 36 37 38 39 40 (BU)--V (AG)--V (AG)--V (BG)--V (AG)--V Eigenvalues -- 0.16766 0.18300 0.19929 0.48885 0.49011 1 1 Cl 1S -0.01764 0.02118 -0.01003 0.00000 -0.03385 2 2S 0.13854 0.10085 -0.29244 0.00000 -0.11213 3 3PX 0.12089 0.02326 -0.10243 0.00000 -0.11507 4 3PY 0.06810 -0.04149 -0.09916 0.00000 0.04230 5 3PZ 0.00000 0.00000 0.00000 -0.22541 0.00000 6 4PX 0.22900 0.04988 -0.18268 0.00000 0.14100 7 4PY 0.16328 -0.07319 -0.08366 0.00000 -0.02709 8 4PZ 0.00000 0.00000 0.00000 0.15297 0.00000 9 2 Al 1S 0.07000 -0.01985 -0.02004 0.00000 -0.01852 10 2S 0.27351 0.09453 0.04438 0.00000 0.56911 11 3PX 0.89814 0.53750 -0.79542 0.00000 -0.17405 12 3PY 0.36345 -0.77169 -0.56420 0.00000 0.05030 13 3PZ 0.00000 0.00000 0.00000 -0.02832 0.00000 14 4PX -0.71810 -0.80585 1.10686 0.00000 0.06482 15 4PY -0.71827 0.82903 0.59566 0.00000 0.06069 16 4PZ 0.00000 0.00000 0.00000 0.26722 0.00000 17 3 Al 1S -0.07000 -0.01985 -0.02004 0.00000 -0.01852 18 2S -0.27351 0.09453 0.04438 0.00000 0.56911 19 3PX 0.89814 -0.53750 0.79542 0.00000 0.17405 20 3PY 0.36345 0.77169 0.56420 0.00000 -0.05030 21 3PZ 0.00000 0.00000 0.00000 0.02832 0.00000 22 4PX -0.71810 0.80585 -1.10686 0.00000 -0.06482 23 4PY -0.71827 -0.82903 -0.59566 0.00000 -0.06069 24 4PZ 0.00000 0.00000 0.00000 -0.26722 0.00000 25 4 Cl 1S 0.01764 0.02118 -0.01003 0.00000 -0.03385 26 2S -0.13854 0.10085 -0.29244 0.00000 -0.11213 27 3PX 0.12089 -0.02326 0.10243 0.00000 0.11507 28 3PY 0.06810 0.04149 0.09916 0.00000 -0.04230 29 3PZ 0.00000 0.00000 0.00000 0.22541 0.00000 30 4PX 0.22900 -0.04988 0.18268 0.00000 -0.14100 31 4PY 0.16328 0.07319 0.08366 0.00000 0.02709 32 4PZ 0.00000 0.00000 0.00000 -0.15297 0.00000 33 5 Br 1S -0.00582 -0.01846 0.01842 0.00000 -0.03453 34 2S 0.04517 -0.29533 0.20126 0.00000 -0.16786 35 3PX 0.07022 -0.07197 0.06260 0.00000 -0.82537 36 3PY 0.01298 0.13011 0.02320 0.00000 0.27256 37 3PZ 0.00000 0.00000 0.00000 -0.78265 0.00000 38 4PX 0.15840 -0.09326 0.07271 0.00000 1.02704 39 4PY 0.01658 0.05036 0.06563 0.00000 -0.36803 40 4PZ 0.00000 0.00000 0.00000 0.84556 0.00000 41 6 Br 1S 0.00582 -0.01846 0.01842 0.00000 -0.03453 42 2S -0.04517 -0.29533 0.20126 0.00000 -0.16786 43 3PX 0.07022 0.07197 -0.06260 0.00000 0.82537 44 3PY 0.01298 -0.13011 -0.02320 0.00000 -0.27256 45 3PZ 0.00000 0.00000 0.00000 0.78265 0.00000 46 4PX 0.15840 0.09326 -0.07271 0.00000 -1.02704 47 4PY 0.01658 -0.05036 -0.06563 0.00000 0.36803 48 4PZ 0.00000 0.00000 0.00000 -0.84556 0.00000 49 7 Cl 1S 0.00000 -0.00764 -0.00148 0.00000 -0.03614 50 2S 0.00000 0.26900 0.19990 0.00000 -0.12621 51 3PX 0.00581 0.00000 0.00000 -0.32102 0.00000 52 3PY 0.00493 0.00000 0.00000 -0.03349 0.00000 53 3PZ 0.00000 0.09173 0.06866 0.00000 -0.17930 54 4PX 0.10795 0.00000 0.00000 0.28395 0.00000 55 4PY -0.02080 0.00000 0.00000 -0.02998 0.00000 56 4PZ 0.00000 0.00380 -0.00430 0.00000 0.21671 57 8 Cl 1S 0.00000 -0.00764 -0.00148 0.00000 -0.03614 58 2S 0.00000 0.26900 0.19990 0.00000 -0.12621 59 3PX 0.00581 0.00000 0.00000 0.32102 0.00000 60 3PY 0.00493 0.00000 0.00000 0.03349 0.00000 61 3PZ 0.00000 -0.09173 -0.06866 0.00000 0.17930 62 4PX 0.10795 0.00000 0.00000 -0.28395 0.00000 63 4PY -0.02080 0.00000 0.00000 0.02998 0.00000 64 4PZ 0.00000 -0.00380 0.00430 0.00000 -0.21671 41 42 43 44 45 (BU)--V (AU)--V (BU)--V (AG)--V (AG)--V Eigenvalues -- 0.49211 0.50387 0.53288 0.53407 0.60924 1 1 Cl 1S 0.01503 0.00000 0.05554 -0.04307 -0.00651 2 2S 0.04784 0.00000 0.15706 -0.14526 -0.01299 3 3PX 0.05875 0.00000 0.09640 -0.04035 -0.22740 4 3PY -0.07364 0.00000 0.08073 -0.15343 0.03861 5 3PZ 0.00000 0.17372 0.00000 0.00000 0.00000 6 4PX -0.08537 0.00000 -0.14164 0.09953 0.22089 7 4PY 0.06217 0.00000 -0.05150 0.13326 0.00468 8 4PZ 0.00000 -0.11171 0.00000 0.00000 0.00000 9 2 Al 1S -0.01141 0.00000 0.07367 -0.01133 0.01182 10 2S -0.55052 0.00000 0.21090 0.05808 0.29520 11 3PX 0.16437 0.00000 -0.03930 0.10823 0.09216 12 3PY -0.10470 0.00000 0.00685 -0.16107 -0.32294 13 3PZ 0.00000 0.01038 0.00000 0.00000 0.00000 14 4PX 0.08486 0.00000 -0.28094 0.20351 -0.07398 15 4PY 0.03673 0.00000 -0.55903 0.40404 -0.07365 16 4PZ 0.00000 -0.24760 0.00000 0.00000 0.00000 17 3 Al 1S 0.01141 0.00000 -0.07367 -0.01133 0.01182 18 2S 0.55052 0.00000 -0.21090 0.05808 0.29520 19 3PX 0.16437 0.00000 -0.03930 -0.10823 -0.09216 20 3PY -0.10470 0.00000 0.00685 0.16107 0.32294 21 3PZ 0.00000 0.01038 0.00000 0.00000 0.00000 22 4PX 0.08486 0.00000 -0.28094 -0.20351 0.07398 23 4PY 0.03673 0.00000 -0.55903 -0.40404 0.07365 24 4PZ 0.00000 -0.24760 0.00000 0.00000 0.00000 25 4 Cl 1S -0.01503 0.00000 -0.05554 -0.04307 -0.00651 26 2S -0.04784 0.00000 -0.15706 -0.14526 -0.01299 27 3PX 0.05875 0.00000 0.09640 0.04035 0.22740 28 3PY -0.07364 0.00000 0.08073 0.15343 -0.03861 29 3PZ 0.00000 0.17372 0.00000 0.00000 0.00000 30 4PX -0.08537 0.00000 -0.14164 -0.09953 -0.22089 31 4PY 0.06217 0.00000 -0.05150 -0.13326 -0.00468 32 4PZ 0.00000 -0.11171 0.00000 0.00000 0.00000 33 5 Br 1S -0.04015 0.00000 0.00919 0.00910 0.00074 34 2S -0.20527 0.00000 0.04489 0.02806 -0.02370 35 3PX -0.83607 0.00000 -0.29598 -0.25420 0.26486 36 3PY 0.29410 0.00000 -0.84080 -0.83968 0.03823 37 3PZ 0.00000 -0.87000 0.00000 0.00000 0.00000 38 4PX 1.04812 0.00000 0.31137 0.24321 -0.34080 39 4PY -0.42162 0.00000 1.01246 0.99098 -0.06170 40 4PZ 0.00000 0.94398 0.00000 0.00000 0.00000 41 6 Br 1S 0.04015 0.00000 -0.00919 0.00910 0.00074 42 2S 0.20527 0.00000 -0.04489 0.02806 -0.02370 43 3PX -0.83607 0.00000 -0.29598 0.25420 -0.26486 44 3PY 0.29410 0.00000 -0.84080 0.83968 -0.03823 45 3PZ 0.00000 -0.87000 0.00000 0.00000 0.00000 46 4PX 1.04812 0.00000 0.31137 -0.24321 0.34080 47 4PY -0.42162 0.00000 1.01246 -0.99098 0.06170 48 4PZ 0.00000 0.94398 0.00000 0.00000 0.00000 49 7 Cl 1S 0.00000 0.03213 0.00000 0.01777 -0.09466 50 2S 0.00000 0.11121 0.00000 0.15618 -0.16641 51 3PX 0.13597 0.00000 -0.05197 0.00000 0.00000 52 3PY 0.00416 0.00000 0.08959 0.00000 0.00000 53 3PZ 0.00000 0.09158 0.00000 -0.09869 -0.76766 54 4PX -0.14794 0.00000 0.11476 0.00000 0.00000 55 4PY 0.07459 0.00000 -0.16509 0.00000 0.00000 56 4PZ 0.00000 -0.08440 0.00000 0.04872 0.91121 57 8 Cl 1S 0.00000 -0.03213 0.00000 0.01777 -0.09466 58 2S 0.00000 -0.11121 0.00000 0.15618 -0.16641 59 3PX 0.13597 0.00000 -0.05197 0.00000 0.00000 60 3PY 0.00416 0.00000 0.08959 0.00000 0.00000 61 3PZ 0.00000 0.09158 0.00000 0.09869 0.76766 62 4PX -0.14794 0.00000 0.11476 0.00000 0.00000 63 4PY 0.07459 0.00000 -0.16509 0.00000 0.00000 64 4PZ 0.00000 -0.08440 0.00000 -0.04872 -0.91121 46 47 48 49 50 (BG)--V (AU)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- 0.63971 0.68191 0.68586 0.70821 0.71332 1 1 Cl 1S 0.00000 0.00000 -0.06167 -0.07035 0.00000 2 2S 0.00000 0.00000 -0.09732 -0.07588 0.00000 3 3PX 0.00000 0.00000 -0.73594 -0.81274 0.00000 4 3PY 0.00000 0.00000 0.09831 -0.10125 0.00000 5 3PZ -0.26070 -0.72686 0.00000 0.00000 -0.62708 6 4PX 0.00000 0.00000 0.86724 0.99483 0.00000 7 4PY 0.00000 0.00000 -0.04514 0.15787 0.00000 8 4PZ 0.28849 0.76539 0.00000 0.00000 0.64396 9 2 Al 1S 0.00000 0.00000 -0.05239 -0.02213 0.00000 10 2S 0.00000 0.00000 0.18771 0.26079 0.00000 11 3PX 0.00000 0.00000 0.20217 0.25057 0.00000 12 3PY 0.00000 0.00000 0.15952 0.24509 0.00000 13 3PZ 0.05849 -0.13624 0.00000 0.00000 0.13126 14 4PX 0.00000 0.00000 0.03509 -0.12275 0.00000 15 4PY 0.00000 0.00000 0.04647 0.05707 0.00000 16 4PZ -0.25165 -0.13454 0.00000 0.00000 -0.06627 17 3 Al 1S 0.00000 0.00000 0.05239 -0.02213 0.00000 18 2S 0.00000 0.00000 -0.18771 0.26079 0.00000 19 3PX 0.00000 0.00000 0.20217 -0.25057 0.00000 20 3PY 0.00000 0.00000 0.15952 -0.24509 0.00000 21 3PZ -0.05849 -0.13624 0.00000 0.00000 -0.13126 22 4PX 0.00000 0.00000 0.03509 0.12275 0.00000 23 4PY 0.00000 0.00000 0.04647 -0.05707 0.00000 24 4PZ 0.25165 -0.13454 0.00000 0.00000 0.06627 25 4 Cl 1S 0.00000 0.00000 0.06167 -0.07035 0.00000 26 2S 0.00000 0.00000 0.09732 -0.07588 0.00000 27 3PX 0.00000 0.00000 -0.73594 0.81274 0.00000 28 3PY 0.00000 0.00000 0.09831 0.10125 0.00000 29 3PZ 0.26070 -0.72686 0.00000 0.00000 0.62708 30 4PX 0.00000 0.00000 0.86724 -0.99483 0.00000 31 4PY 0.00000 0.00000 -0.04514 -0.15787 0.00000 32 4PZ -0.28849 0.76539 0.00000 0.00000 -0.64396 33 5 Br 1S 0.00000 0.00000 0.00138 -0.01295 0.00000 34 2S 0.00000 0.00000 0.01330 -0.09132 0.00000 35 3PX 0.00000 0.00000 -0.06117 0.06983 0.00000 36 3PY 0.00000 0.00000 -0.12373 0.01020 0.00000 37 3PZ 0.42211 -0.12372 0.00000 0.00000 0.01732 38 4PX 0.00000 0.00000 0.06719 -0.03939 0.00000 39 4PY 0.00000 0.00000 0.10656 -0.00013 0.00000 40 4PZ -0.51279 0.17770 0.00000 0.00000 -0.02102 41 6 Br 1S 0.00000 0.00000 -0.00138 -0.01295 0.00000 42 2S 0.00000 0.00000 -0.01330 -0.09132 0.00000 43 3PX 0.00000 0.00000 -0.06117 -0.06983 0.00000 44 3PY 0.00000 0.00000 -0.12373 -0.01020 0.00000 45 3PZ -0.42211 -0.12372 0.00000 0.00000 -0.01732 46 4PX 0.00000 0.00000 0.06719 0.03939 0.00000 47 4PY 0.00000 0.00000 0.10656 0.00013 0.00000 48 4PZ 0.51279 0.17770 0.00000 0.00000 0.02102 49 7 Cl 1S 0.00000 0.05838 0.00000 0.01534 0.00000 50 2S 0.00000 0.07970 0.00000 -0.01272 0.00000 51 3PX -0.68979 0.00000 0.28425 0.00000 0.35858 52 3PY 0.16689 0.00000 -0.28951 0.00000 0.46895 53 3PZ 0.00000 0.42879 0.00000 0.25313 0.00000 54 4PX 0.70265 0.00000 -0.32093 0.00000 -0.38018 55 4PY -0.12427 0.00000 0.32128 0.00000 -0.52672 56 4PZ 0.00000 -0.49740 0.00000 -0.30462 0.00000 57 8 Cl 1S 0.00000 -0.05838 0.00000 0.01534 0.00000 58 2S 0.00000 -0.07970 0.00000 -0.01272 0.00000 59 3PX 0.68979 0.00000 0.28425 0.00000 -0.35858 60 3PY -0.16689 0.00000 -0.28951 0.00000 -0.46895 61 3PZ 0.00000 0.42879 0.00000 -0.25313 0.00000 62 4PX -0.70265 0.00000 -0.32093 0.00000 0.38018 63 4PY 0.12427 0.00000 0.32128 0.00000 0.52672 64 4PZ 0.00000 -0.49740 0.00000 0.30462 0.00000 51 52 53 54 55 (BU)--V (AG)--V (BU)--V (BU)--V (BG)--V Eigenvalues -- 0.73465 0.73758 0.75153 0.76622 0.80008 1 1 Cl 1S -0.07960 -0.02815 0.05211 0.00574 0.00000 2 2S -0.14308 -0.00732 0.10818 0.08527 0.00000 3 3PX -0.02833 0.08773 0.20405 -0.37409 0.00000 4 3PY -0.71195 -0.83279 -0.32221 -0.33758 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.47135 6 4PX 0.13759 -0.05093 -0.30244 0.44988 0.00000 7 4PY 0.91188 0.97271 0.29287 0.38628 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.62578 9 2 Al 1S 0.15431 0.01410 -0.14936 0.07839 0.00000 10 2S 0.61443 0.14230 -0.46270 0.36873 0.00000 11 3PX 0.13066 0.11276 -0.04272 0.11681 0.00000 12 3PY 0.04281 0.13407 0.13851 0.03800 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 -0.22114 14 4PX 0.33422 0.08377 -0.01787 -0.40559 0.00000 15 4PY -0.63183 -0.49570 -0.07937 -0.27285 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.00000 -0.66512 17 3 Al 1S -0.15431 0.01410 0.14936 -0.07839 0.00000 18 2S -0.61443 0.14230 0.46270 -0.36873 0.00000 19 3PX 0.13066 -0.11276 -0.04272 0.11681 0.00000 20 3PY 0.04281 -0.13407 0.13851 0.03800 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.22114 22 4PX 0.33422 -0.08377 -0.01787 -0.40559 0.00000 23 4PY -0.63183 0.49570 -0.07937 -0.27285 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 0.66512 25 4 Cl 1S 0.07960 -0.02815 -0.05211 -0.00574 0.00000 26 2S 0.14308 -0.00732 -0.10818 -0.08527 0.00000 27 3PX -0.02833 -0.08773 0.20405 -0.37409 0.00000 28 3PY -0.71195 0.83279 -0.32221 -0.33758 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.47135 30 4PX 0.13759 0.05093 -0.30244 0.44988 0.00000 31 4PY 0.91188 -0.97271 0.29287 0.38628 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.62578 33 5 Br 1S -0.01826 0.01262 -0.01798 0.02396 0.00000 34 2S -0.14428 0.09962 -0.10356 0.16073 0.00000 35 3PX 0.11808 0.00676 -0.00601 -0.13319 0.00000 36 3PY -0.14760 0.18923 -0.09126 0.02400 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.17375 38 4PX -0.10577 -0.06452 0.08563 0.11112 0.00000 39 4PY 0.20747 -0.26422 0.07285 0.07624 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34395 41 6 Br 1S 0.01826 0.01262 0.01798 -0.02396 0.00000 42 2S 0.14428 0.09962 0.10356 -0.16073 0.00000 43 3PX 0.11808 -0.00676 -0.00601 -0.13319 0.00000 44 3PY -0.14760 -0.18923 -0.09126 0.02400 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.17375 46 4PX -0.10577 0.06452 0.08563 0.11112 0.00000 47 4PY 0.20747 0.26422 0.07285 0.07624 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.34395 49 7 Cl 1S 0.00000 -0.07031 0.00000 0.00000 0.00000 50 2S 0.00000 -0.25583 0.00000 0.00000 0.00000 51 3PX 0.39472 0.00000 -0.12824 -0.69027 0.08314 52 3PY 0.25436 0.00000 -0.78500 0.16585 -0.75745 53 3PZ 0.00000 -0.05829 0.00000 0.00000 0.00000 54 4PX -0.51636 0.00000 0.14551 0.83838 -0.09047 55 4PY -0.44961 0.00000 1.00971 -0.27726 1.09468 56 4PZ 0.00000 0.17181 0.00000 0.00000 0.00000 57 8 Cl 1S 0.00000 -0.07031 0.00000 0.00000 0.00000 58 2S 0.00000 -0.25583 0.00000 0.00000 0.00000 59 3PX 0.39472 0.00000 -0.12824 -0.69027 -0.08314 60 3PY 0.25436 0.00000 -0.78500 0.16585 0.75745 61 3PZ 0.00000 0.05829 0.00000 0.00000 0.00000 62 4PX -0.51636 0.00000 0.14551 0.83838 0.09047 63 4PY -0.44961 0.00000 1.00971 -0.27726 -1.09468 64 4PZ 0.00000 -0.17181 0.00000 0.00000 0.00000 56 57 58 59 60 (AU)--V (AG)--V (BU)--V (AU)--V (AG)--V Eigenvalues -- 0.80117 3.53341 6.20886 6.74806 7.10168 1 1 Cl 1S 0.00000 0.11091 -0.78339 0.00000 -1.31310 2 2S 0.00000 -0.00326 0.96236 0.00000 1.90878 3 3PX 0.00000 -0.09463 0.13639 0.00000 0.14078 4 3PY 0.00000 -0.03526 -0.05697 0.00000 0.03053 5 3PZ -0.41005 0.00000 0.00000 -0.07274 0.00000 6 4PX 0.00000 0.20029 -0.35309 0.00000 -0.40792 7 4PY 0.00000 0.08643 0.16083 0.00000 -0.10153 8 4PZ 0.49683 0.00000 0.00000 0.19556 0.00000 9 2 Al 1S 0.00000 1.44558 -1.42962 0.00000 0.00734 10 2S 0.00000 -1.27111 2.31750 0.00000 -0.20654 11 3PX 0.00000 0.04907 -0.11119 0.00000 -0.10921 12 3PY 0.00000 -0.13607 0.02110 0.00000 -0.25547 13 3PZ 0.29877 0.00000 0.00000 -0.15755 0.00000 14 4PX 0.00000 0.02209 -0.28307 0.00000 -0.71122 15 4PY 0.00000 0.04369 -1.49288 0.00000 -0.48200 16 4PZ -0.50898 0.00000 0.00000 -0.52671 0.00000 17 3 Al 1S 0.00000 1.44558 1.42962 0.00000 0.00734 18 2S 0.00000 -1.27111 -2.31750 0.00000 -0.20654 19 3PX 0.00000 -0.04907 -0.11119 0.00000 0.10921 20 3PY 0.00000 0.13607 0.02110 0.00000 0.25547 21 3PZ 0.29877 0.00000 0.00000 -0.15755 0.00000 22 4PX 0.00000 -0.02209 -0.28307 0.00000 0.71122 23 4PY 0.00000 -0.04369 -1.49288 0.00000 0.48200 24 4PZ -0.50898 0.00000 0.00000 -0.52671 0.00000 25 4 Cl 1S 0.00000 0.11091 0.78339 0.00000 -1.31310 26 2S 0.00000 -0.00326 -0.96236 0.00000 1.90878 27 3PX 0.00000 0.09463 0.13639 0.00000 -0.14078 28 3PY 0.00000 0.03526 -0.05697 0.00000 -0.03053 29 3PZ -0.41005 0.00000 0.00000 -0.07274 0.00000 30 4PX 0.00000 -0.20029 -0.35309 0.00000 0.40792 31 4PY 0.00000 -0.08643 0.16083 0.00000 0.10153 32 4PZ 0.49683 0.00000 0.00000 0.19556 0.00000 33 5 Br 1S 0.00000 0.02442 0.03763 0.00000 -0.04604 34 2S 0.00000 0.14492 0.11890 0.00000 -0.09334 35 3PX 0.00000 -0.07446 -0.10448 0.00000 0.07076 36 3PY 0.00000 0.01488 -0.13180 0.00000 0.08718 37 3PZ -0.20149 0.00000 0.00000 -0.07320 0.00000 38 4PX 0.00000 0.11173 0.20084 0.00000 -0.15695 39 4PY 0.00000 -0.01826 0.42010 0.00000 -0.27129 40 4PZ 0.30955 0.00000 0.00000 0.20910 0.00000 41 6 Br 1S 0.00000 0.02442 -0.03763 0.00000 -0.04604 42 2S 0.00000 0.14492 -0.11890 0.00000 -0.09334 43 3PX 0.00000 0.07446 -0.10448 0.00000 -0.07076 44 3PY 0.00000 -0.01488 -0.13180 0.00000 -0.08718 45 3PZ -0.20149 0.00000 0.00000 -0.07320 0.00000 46 4PX 0.00000 -0.11173 0.20084 0.00000 0.15695 47 4PY 0.00000 0.01826 0.42010 0.00000 0.27129 48 4PZ 0.30955 0.00000 0.00000 0.20910 0.00000 49 7 Cl 1S 0.00100 0.22033 0.00000 -1.50343 0.75536 50 2S 0.17718 0.03824 0.00000 1.98184 -1.08747 51 3PX 0.00000 0.00000 -0.05738 0.00000 0.00000 52 3PY 0.00000 0.00000 0.11963 0.00000 0.00000 53 3PZ -0.77353 -0.14243 0.00000 0.11441 -0.10130 54 4PX 0.00000 0.00000 0.15477 0.00000 0.00000 55 4PY 0.00000 0.00000 -0.45770 0.00000 0.00000 56 4PZ 0.95620 0.23001 0.00000 -0.24314 0.29428 57 8 Cl 1S -0.00100 0.22033 0.00000 1.50343 0.75536 58 2S -0.17718 0.03824 0.00000 -1.98184 -1.08747 59 3PX 0.00000 0.00000 -0.05738 0.00000 0.00000 60 3PY 0.00000 0.00000 0.11963 0.00000 0.00000 61 3PZ -0.77353 0.14243 0.00000 0.11441 0.10130 62 4PX 0.00000 0.00000 0.15477 0.00000 0.00000 63 4PY 0.00000 0.00000 -0.45770 0.00000 0.00000 64 4PZ 0.95620 -0.23001 0.00000 -0.24314 -0.29428 61 62 63 64 (BU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 7.99449 10.04072 18.74770 18.96053 1 1 Cl 1S 1.32445 -0.85026 0.02505 0.04804 2 2S -2.05397 1.41153 -0.03510 -0.12400 3 3PX -0.11113 0.07840 -0.03017 0.02100 4 3PY -0.15878 0.14539 0.01631 -0.01894 5 3PZ 0.00000 0.00000 0.00000 0.00000 6 4PX 0.38023 -0.26653 0.07182 -0.04649 7 4PY 0.47204 -0.42075 -0.04045 0.05571 8 4PZ 0.00000 0.00000 0.00000 0.00000 9 2 Al 1S -0.89817 0.22562 -0.09736 0.04973 10 2S 2.52151 -1.52242 0.53214 -0.39495 11 3PX 0.21909 -0.09956 -0.07822 0.04352 12 3PY 0.10650 0.19966 0.03796 -0.02095 13 3PZ 0.00000 0.00000 0.00000 0.00000 14 4PX 0.51744 -0.51522 -0.23253 0.40047 15 4PY -0.71988 0.45479 0.01307 -0.04127 16 4PZ 0.00000 0.00000 0.00000 0.00000 17 3 Al 1S 0.89817 0.22562 0.09736 0.04973 18 2S -2.52151 -1.52242 -0.53214 -0.39495 19 3PX 0.21909 0.09956 -0.07822 -0.04352 20 3PY 0.10650 -0.19966 0.03796 0.02095 21 3PZ 0.00000 0.00000 0.00000 0.00000 22 4PX 0.51744 0.51522 -0.23253 -0.40047 23 4PY -0.71988 -0.45479 0.01307 0.04127 24 4PZ 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S -1.32445 -0.85026 -0.02505 0.04804 26 2S 2.05397 1.41153 0.03510 -0.12400 27 3PX -0.11113 -0.07840 -0.03017 -0.02100 28 3PY -0.15878 -0.14539 0.01631 0.01894 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4PX 0.38023 0.26653 0.07182 0.04649 31 4PY 0.47204 0.42075 -0.04045 -0.05571 32 4PZ 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.03369 0.04278 -1.02960 -1.03122 34 2S 0.03386 -0.03556 1.15294 1.19129 35 3PX 0.02771 0.01409 0.06104 0.05869 36 3PY -0.01004 -0.05309 -0.04791 -0.04948 37 3PZ 0.00000 0.00000 0.00000 0.00000 38 4PX -0.09084 -0.05468 -0.21512 -0.20550 39 4PY 0.07192 0.15246 0.16111 0.16668 40 4PZ 0.00000 0.00000 0.00000 0.00000 41 6 Br 1S -0.03369 0.04278 1.02960 -1.03122 42 2S -0.03386 -0.03556 -1.15294 1.19129 43 3PX 0.02771 -0.01409 0.06104 -0.05869 44 3PY -0.01004 0.05309 -0.04791 0.04948 45 3PZ 0.00000 0.00000 0.00000 0.00000 46 4PX -0.09084 0.05468 -0.21512 0.20550 47 4PY 0.07192 -0.15246 0.16111 -0.16668 48 4PZ 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.00000 -1.45808 0.00000 -0.13867 50 2S 0.00000 2.46922 0.00000 0.26861 51 3PX 0.11254 0.00000 -0.05035 0.00000 52 3PY 0.17882 0.00000 0.04687 0.00000 53 3PZ 0.00000 0.16136 0.00000 0.01185 54 4PX -0.30187 0.00000 0.13455 0.00000 55 4PY -0.60976 0.00000 -0.14535 0.00000 56 4PZ 0.00000 -0.59950 0.00000 -0.05664 57 8 Cl 1S 0.00000 -1.45808 0.00000 -0.13867 58 2S 0.00000 2.46922 0.00000 0.26861 59 3PX 0.11254 0.00000 -0.05035 0.00000 60 3PY 0.17882 0.00000 0.04687 0.00000 61 3PZ 0.00000 -0.16136 0.00000 -0.01185 62 4PX -0.30187 0.00000 0.13455 0.00000 63 4PY -0.60976 0.00000 -0.14535 0.00000 64 4PZ 0.00000 0.59950 0.00000 0.05664 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 0.73176 2 2S 0.53728 0.40682 3 3PX 0.03761 0.06253 0.45050 4 3PY 0.01964 0.03158 -0.04642 0.51914 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.53581 6 4PX 0.04472 0.06015 0.43281 -0.07047 0.00000 7 4PY 0.02208 0.02931 -0.07115 0.52472 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.56286 9 2 Al 1S -0.00297 -0.03807 -0.14518 -0.08547 0.00000 10 2S -0.05314 -0.05987 -0.07514 -0.06313 0.00000 11 3PX 0.02185 -0.00463 -0.16916 -0.12661 0.00000 12 3PY 0.00761 -0.00982 -0.11448 0.02497 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.09705 14 4PX -0.01633 -0.01862 0.04688 -0.02153 0.00000 15 4PY -0.00144 -0.00294 -0.01607 0.11360 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.00000 0.08843 17 3 Al 1S 0.00099 0.00162 -0.00416 0.00065 0.00000 18 2S 0.00361 0.00530 -0.00160 0.02455 0.00000 19 3PX -0.00161 -0.00632 0.00167 0.00763 0.00000 20 3PY 0.00193 0.00586 -0.00465 0.00275 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.01324 22 4PX 0.00163 -0.00355 -0.00021 -0.00324 0.00000 23 4PY 0.00662 0.00708 0.01232 0.02847 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00468 25 4 Cl 1S -0.00018 0.00084 0.00152 0.00188 0.00000 26 2S 0.00084 -0.00108 0.00367 0.00296 0.00000 27 3PX -0.00152 -0.00367 0.00435 0.00487 0.00000 28 3PY -0.00188 -0.00296 0.00487 0.00535 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00629 30 4PX -0.00164 -0.00519 0.00610 0.00744 0.00000 31 4PY -0.00375 -0.00589 0.00271 0.00085 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00493 33 5 Br 1S 0.00027 0.00047 0.00024 0.00040 0.00000 34 2S 0.00098 0.00326 0.00232 0.00339 0.00000 35 3PX 0.00052 0.00354 -0.00396 -0.00211 0.00000 36 3PY -0.00048 -0.00234 0.00234 0.00358 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00610 38 4PX -0.00035 0.00137 -0.00506 -0.00265 0.00000 39 4PY -0.00192 -0.00329 -0.00154 -0.00129 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00474 41 6 Br 1S 0.00218 0.00396 0.00844 -0.00633 0.00000 42 2S 0.01020 0.01537 0.04430 -0.03934 0.00000 43 3PX -0.01748 -0.04660 0.08599 -0.00306 0.00000 44 3PY -0.00857 -0.04010 -0.00635 -0.00710 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01966 46 4PX -0.01276 -0.03984 0.08300 -0.02711 0.00000 47 4PY -0.01378 -0.04307 -0.00504 -0.00774 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.05029 49 7 Cl 1S 0.00116 0.00100 0.00683 0.01681 -0.01577 50 2S 0.00517 0.00520 0.00643 0.04269 -0.03689 51 3PX -0.01002 -0.03085 0.01048 0.02466 -0.01375 52 3PY -0.00819 -0.01618 0.02768 0.03014 -0.02401 53 3PZ 0.00280 0.00272 -0.01688 -0.02511 0.00949 54 4PX -0.01214 -0.03253 0.01052 0.02403 -0.00411 55 4PY -0.00591 -0.01265 0.03304 0.05282 -0.04942 56 4PZ 0.00276 0.00340 -0.01292 -0.04690 0.01743 57 8 Cl 1S 0.00116 0.00100 0.00683 0.01681 0.01577 58 2S 0.00517 0.00520 0.00643 0.04269 0.03689 59 3PX -0.01002 -0.03085 0.01048 0.02466 0.01375 60 3PY -0.00819 -0.01618 0.02768 0.03014 0.02401 61 3PZ -0.00280 -0.00272 0.01688 0.02511 0.00949 62 4PX -0.01214 -0.03253 0.01052 0.02403 0.00411 63 4PY -0.00591 -0.01265 0.03304 0.05282 0.04942 64 4PZ -0.00276 -0.00340 0.01292 0.04690 0.01743 6 7 8 9 10 6 4PX 0.42070 7 4PY -0.09320 0.53317 8 4PZ 0.00000 0.00000 0.59253 9 2 Al 1S -0.12981 -0.06787 0.00000 0.27817 10 2S -0.06646 -0.05258 0.00000 0.16646 0.11123 11 3PX -0.14862 -0.11584 0.00000 -0.01439 -0.01310 12 3PY -0.10585 0.02535 0.00000 0.02898 0.01035 13 3PZ 0.00000 0.00000 0.09656 0.00000 0.00000 14 4PX 0.05134 -0.02247 0.00000 0.00138 0.00317 15 4PY -0.01546 0.11385 0.00000 -0.05358 -0.04063 16 4PZ 0.00000 0.00000 0.08963 0.00000 0.00000 17 3 Al 1S -0.00624 -0.00593 0.00000 -0.00977 -0.03466 18 2S -0.00384 0.01904 0.00000 -0.03466 -0.03974 19 3PX 0.00317 0.00835 0.00000 0.00133 0.00021 20 3PY -0.00857 0.00399 0.00000 -0.00806 -0.01559 21 3PZ 0.00000 0.00000 0.01437 0.00000 0.00000 22 4PX 0.00282 -0.00182 0.00000 0.00005 0.00080 23 4PY 0.01111 0.02582 0.00000 -0.02938 -0.03045 24 4PZ 0.00000 0.00000 -0.00458 0.00000 0.00000 25 4 Cl 1S 0.00164 0.00375 0.00000 0.00099 0.00361 26 2S 0.00519 0.00589 0.00000 0.00162 0.00530 27 3PX 0.00610 0.00271 0.00000 0.00416 0.00160 28 3PY 0.00744 0.00085 0.00000 -0.00065 -0.02455 29 3PZ 0.00000 0.00000 -0.00493 0.00000 0.00000 30 4PX 0.00843 0.00627 0.00000 0.00624 0.00384 31 4PY 0.00627 -0.00305 0.00000 0.00593 -0.01904 32 4PZ 0.00000 0.00000 -0.00367 0.00000 0.00000 33 5 Br 1S -0.00013 0.00121 0.00000 0.00030 0.00153 34 2S 0.00044 0.00574 0.00000 0.00052 0.00489 35 3PX -0.00527 0.00116 0.00000 -0.00503 0.00045 36 3PY 0.00246 -0.00100 0.00000 -0.00008 -0.02234 37 3PZ 0.00000 0.00000 -0.00606 0.00000 0.00000 38 4PX -0.00569 -0.00016 0.00000 -0.00502 -0.00072 39 4PY -0.00123 -0.00488 0.00000 0.00669 -0.01358 40 4PZ 0.00000 0.00000 -0.00451 0.00000 0.00000 41 6 Br 1S 0.00707 -0.00876 0.00000 -0.00532 -0.01951 42 2S 0.04128 -0.04734 0.00000 -0.03996 -0.06722 43 3PX 0.10102 -0.00398 0.00000 0.15999 0.09681 44 3PY 0.02428 -0.00065 0.00000 -0.09910 -0.06904 45 3PZ 0.00000 0.00000 -0.04446 0.00000 0.00000 46 4PX 0.09835 -0.02804 0.00000 0.12314 0.07538 47 4PY 0.02307 -0.00084 0.00000 -0.06300 -0.04559 48 4PZ 0.00000 0.00000 -0.07555 0.00000 0.00000 49 7 Cl 1S 0.00869 0.01608 -0.01836 -0.00771 -0.02070 50 2S 0.00761 0.04201 -0.03909 -0.03427 -0.02900 51 3PX 0.02354 0.03099 -0.00672 0.00176 0.00435 52 3PY 0.03270 0.03938 -0.02619 0.07384 0.05879 53 3PZ -0.01268 -0.03352 0.00945 -0.05283 -0.02290 54 4PX 0.02359 0.03039 0.00427 0.00220 0.00494 55 4PY 0.03716 0.06050 -0.05185 0.04842 0.03889 56 4PZ -0.00883 -0.05639 0.01740 -0.04709 -0.02050 57 8 Cl 1S 0.00869 0.01608 0.01836 -0.00771 -0.02070 58 2S 0.00761 0.04201 0.03909 -0.03427 -0.02900 59 3PX 0.02354 0.03099 0.00672 0.00176 0.00435 60 3PY 0.03270 0.03938 0.02619 0.07384 0.05879 61 3PZ 0.01268 0.03352 0.00945 0.05283 0.02290 62 4PX 0.02359 0.03039 -0.00427 0.00220 0.00494 63 4PY 0.03716 0.06050 0.05185 0.04842 0.03889 64 4PZ 0.00883 0.05639 0.01740 0.04709 0.02050 11 12 13 14 15 11 3PX 0.21119 12 3PY -0.00843 0.13653 13 3PZ 0.00000 0.00000 0.09774 14 4PX -0.01118 0.00202 0.00000 0.01979 15 4PY 0.00420 0.02098 0.00000 0.00012 0.05328 16 4PZ 0.00000 0.00000 0.02585 0.00000 0.00000 17 3 Al 1S -0.00133 0.00806 0.00000 -0.00005 0.02938 18 2S -0.00021 0.01559 0.00000 -0.00080 0.03045 19 3PX -0.00102 -0.00008 0.00000 0.01206 0.00328 20 3PY -0.00008 -0.00147 0.00000 -0.00095 -0.00471 21 3PZ 0.00000 0.00000 -0.02042 0.00000 0.00000 22 4PX 0.01206 -0.00095 0.00000 0.00828 -0.00058 23 4PY 0.00328 -0.00471 0.00000 -0.00058 0.02373 24 4PZ 0.00000 0.00000 0.00055 0.00000 0.00000 25 4 Cl 1S 0.00161 -0.00193 0.00000 -0.00163 -0.00662 26 2S 0.00632 -0.00586 0.00000 0.00355 -0.00708 27 3PX 0.00167 -0.00465 0.00000 -0.00021 0.01232 28 3PY 0.00763 0.00275 0.00000 -0.00324 0.02847 29 3PZ 0.00000 0.00000 0.01324 0.00000 0.00000 30 4PX 0.00317 -0.00857 0.00000 0.00282 0.01111 31 4PY 0.00835 0.00399 0.00000 -0.00182 0.02582 32 4PZ 0.00000 0.00000 0.01437 0.00000 0.00000 33 5 Br 1S -0.00088 -0.00083 0.00000 0.00041 -0.00344 34 2S -0.00490 -0.00496 0.00000 -0.00213 -0.01067 35 3PX 0.00141 0.00556 0.00000 -0.00216 -0.01639 36 3PY -0.00627 0.00061 0.00000 0.00030 0.02967 37 3PZ 0.00000 0.00000 0.01552 0.00000 0.00000 38 4PX 0.00133 0.00888 0.00000 0.00031 -0.01275 39 4PY -0.00729 0.00271 0.00000 -0.00113 0.02225 40 4PZ 0.00000 0.00000 0.01460 0.00000 0.00000 41 6 Br 1S -0.00612 0.00295 0.00000 0.00593 -0.00041 42 2S -0.00112 -0.00335 0.00000 0.01975 -0.00247 43 3PX -0.17372 0.13477 0.00000 0.05316 0.00776 44 3PY 0.15006 0.01699 0.00000 0.02751 0.10584 45 3PZ 0.00000 0.00000 0.10343 0.00000 0.00000 46 4PX -0.12892 0.10868 0.00000 0.04893 0.00747 47 4PY 0.12015 0.01860 0.00000 0.02671 0.09083 48 4PZ 0.00000 0.00000 0.09158 0.00000 0.00000 49 7 Cl 1S 0.00248 -0.00954 0.01289 0.00072 0.01855 50 2S 0.00408 0.00120 0.00058 0.00050 0.02415 51 3PX 0.03325 0.00214 -0.00040 0.04771 0.00180 52 3PY 0.00260 -0.08739 0.09622 0.00096 -0.00184 53 3PZ -0.00094 0.08503 -0.05655 0.00010 0.00740 54 4PX 0.03300 0.00244 -0.00023 0.04832 0.00089 55 4PY 0.00458 -0.08510 0.09355 0.00060 0.01282 56 4PZ -0.00177 0.08389 -0.05689 -0.00014 0.00091 57 8 Cl 1S 0.00248 -0.00954 -0.01289 0.00072 0.01855 58 2S 0.00408 0.00120 -0.00058 0.00050 0.02415 59 3PX 0.03325 0.00214 0.00040 0.04771 0.00180 60 3PY 0.00260 -0.08739 -0.09622 0.00096 -0.00184 61 3PZ 0.00094 -0.08503 -0.05655 -0.00010 -0.00740 62 4PX 0.03300 0.00244 0.00023 0.04832 0.00089 63 4PY 0.00458 -0.08510 -0.09355 0.00060 0.01282 64 4PZ 0.00177 -0.08389 -0.05689 0.00014 -0.00091 16 17 18 19 20 16 4PZ 0.02699 17 3 Al 1S 0.00000 0.27817 18 2S 0.00000 0.16646 0.11123 19 3PX 0.00000 0.01439 0.01310 0.21119 20 3PY 0.00000 -0.02898 -0.01035 -0.00843 0.13653 21 3PZ 0.00055 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 -0.00138 -0.00317 -0.01118 0.00202 23 4PY 0.00000 0.05358 0.04063 0.00420 0.02098 24 4PZ -0.00058 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S 0.00000 -0.00297 -0.05314 -0.02185 -0.00761 26 2S 0.00000 -0.03807 -0.05987 0.00463 0.00982 27 3PX 0.00000 0.14518 0.07514 -0.16916 -0.11448 28 3PY 0.00000 0.08547 0.06313 -0.12661 0.02497 29 3PZ -0.00468 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.12981 0.06646 -0.14862 -0.10585 31 4PY 0.00000 0.06787 0.05258 -0.11584 0.02535 32 4PZ -0.00458 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 -0.00532 -0.01951 0.00612 -0.00295 34 2S 0.00000 -0.03996 -0.06722 0.00112 0.00335 35 3PX 0.00000 -0.15999 -0.09681 -0.17372 0.13477 36 3PY 0.00000 0.09910 0.06904 0.15006 0.01699 37 3PZ -0.00306 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 -0.12314 -0.07538 -0.12892 0.10868 39 4PY 0.00000 0.06300 0.04559 0.12015 0.01860 40 4PZ -0.00226 0.00000 0.00000 0.00000 0.00000 41 6 Br 1S 0.00000 0.00030 0.00153 0.00088 0.00083 42 2S 0.00000 0.00052 0.00489 0.00490 0.00496 43 3PX 0.00000 0.00503 -0.00045 0.00141 0.00556 44 3PY 0.00000 0.00008 0.02234 -0.00627 0.00061 45 3PZ 0.07722 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00502 0.00072 0.00133 0.00888 47 4PY 0.00000 -0.00669 0.01358 -0.00729 0.00271 48 4PZ 0.06750 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S -0.00524 -0.00771 -0.02070 -0.00248 0.00954 50 2S -0.01197 -0.03427 -0.02900 -0.00408 -0.00120 51 3PX 0.00031 -0.00176 -0.00435 0.03325 0.00214 52 3PY -0.00966 -0.07384 -0.05879 0.00260 -0.08739 53 3PZ 0.02191 -0.05283 -0.02290 0.00094 -0.08503 54 4PX 0.00098 -0.00220 -0.00494 0.03300 0.00244 55 4PY -0.01775 -0.04842 -0.03889 0.00458 -0.08510 56 4PZ 0.02589 -0.04709 -0.02050 0.00177 -0.08389 57 8 Cl 1S 0.00524 -0.00771 -0.02070 -0.00248 0.00954 58 2S 0.01197 -0.03427 -0.02900 -0.00408 -0.00120 59 3PX -0.00031 -0.00176 -0.00435 0.03325 0.00214 60 3PY 0.00966 -0.07384 -0.05879 0.00260 -0.08739 61 3PZ 0.02191 0.05283 0.02290 -0.00094 0.08503 62 4PX -0.00098 -0.00220 -0.00494 0.03300 0.00244 63 4PY 0.01775 -0.04842 -0.03889 0.00458 -0.08510 64 4PZ 0.02589 0.04709 0.02050 -0.00177 0.08389 21 22 23 24 25 21 3PZ 0.09774 22 4PX 0.00000 0.01979 23 4PY 0.00000 0.00012 0.05328 24 4PZ 0.02585 0.00000 0.00000 0.02699 25 4 Cl 1S 0.00000 0.01633 0.00144 0.00000 0.73176 26 2S 0.00000 0.01862 0.00294 0.00000 0.53728 27 3PX 0.00000 0.04688 -0.01607 0.00000 -0.03761 28 3PY 0.00000 -0.02153 0.11360 0.00000 -0.01964 29 3PZ 0.09705 0.00000 0.00000 0.08843 0.00000 30 4PX 0.00000 0.05134 -0.01546 0.00000 -0.04472 31 4PY 0.00000 -0.02247 0.11385 0.00000 -0.02208 32 4PZ 0.09656 0.00000 0.00000 0.08963 0.00000 33 5 Br 1S 0.00000 -0.00593 0.00041 0.00000 0.00218 34 2S 0.00000 -0.01975 0.00247 0.00000 0.01020 35 3PX 0.00000 0.05316 0.00776 0.00000 0.01748 36 3PY 0.00000 0.02751 0.10584 0.00000 0.00857 37 3PZ 0.10343 0.00000 0.00000 0.07722 0.00000 38 4PX 0.00000 0.04893 0.00747 0.00000 0.01276 39 4PY 0.00000 0.02671 0.09083 0.00000 0.01378 40 4PZ 0.09158 0.00000 0.00000 0.06750 0.00000 41 6 Br 1S 0.00000 -0.00041 0.00344 0.00000 0.00027 42 2S 0.00000 0.00213 0.01067 0.00000 0.00098 43 3PX 0.00000 -0.00216 -0.01639 0.00000 -0.00052 44 3PY 0.00000 0.00030 0.02967 0.00000 0.00048 45 3PZ 0.01552 0.00000 0.00000 -0.00306 0.00000 46 4PX 0.00000 0.00031 -0.01275 0.00000 0.00035 47 4PY 0.00000 -0.00113 0.02225 0.00000 0.00192 48 4PZ 0.01460 0.00000 0.00000 -0.00226 0.00000 49 7 Cl 1S 0.01289 -0.00072 -0.01855 -0.00524 0.00116 50 2S 0.00058 -0.00050 -0.02415 -0.01197 0.00517 51 3PX 0.00040 0.04771 0.00180 -0.00031 0.01002 52 3PY -0.09622 0.00096 -0.00184 0.00966 0.00819 53 3PZ -0.05655 -0.00010 -0.00740 0.02191 0.00280 54 4PX 0.00023 0.04832 0.00089 -0.00098 0.01214 55 4PY -0.09355 0.00060 0.01282 0.01775 0.00591 56 4PZ -0.05689 0.00014 -0.00091 0.02589 0.00276 57 8 Cl 1S -0.01289 -0.00072 -0.01855 0.00524 0.00116 58 2S -0.00058 -0.00050 -0.02415 0.01197 0.00517 59 3PX -0.00040 0.04771 0.00180 0.00031 0.01002 60 3PY 0.09622 0.00096 -0.00184 -0.00966 0.00819 61 3PZ -0.05655 0.00010 0.00740 0.02191 -0.00280 62 4PX -0.00023 0.04832 0.00089 0.00098 0.01214 63 4PY 0.09355 0.00060 0.01282 -0.01775 0.00591 64 4PZ -0.05689 -0.00014 0.00091 0.02589 -0.00276 26 27 28 29 30 26 2S 0.40682 27 3PX -0.06253 0.45050 28 3PY -0.03158 -0.04642 0.51914 29 3PZ 0.00000 0.00000 0.00000 0.53581 30 4PX -0.06015 0.43281 -0.07047 0.00000 0.42070 31 4PY -0.02931 -0.07115 0.52472 0.00000 -0.09320 32 4PZ 0.00000 0.00000 0.00000 0.56286 0.00000 33 5 Br 1S 0.00396 -0.00844 0.00633 0.00000 -0.00707 34 2S 0.01537 -0.04430 0.03934 0.00000 -0.04128 35 3PX 0.04660 0.08599 -0.00306 0.00000 0.10102 36 3PY 0.04010 -0.00635 -0.00710 0.00000 0.02428 37 3PZ 0.00000 0.00000 0.00000 -0.01966 0.00000 38 4PX 0.03984 0.08300 -0.02711 0.00000 0.09835 39 4PY 0.04307 -0.00504 -0.00774 0.00000 0.02307 40 4PZ 0.00000 0.00000 0.00000 -0.05029 0.00000 41 6 Br 1S 0.00047 -0.00024 -0.00040 0.00000 0.00013 42 2S 0.00326 -0.00232 -0.00339 0.00000 -0.00044 43 3PX -0.00354 -0.00396 -0.00211 0.00000 -0.00527 44 3PY 0.00234 0.00234 0.00358 0.00000 0.00246 45 3PZ 0.00000 0.00000 0.00000 -0.00610 0.00000 46 4PX -0.00137 -0.00506 -0.00265 0.00000 -0.00569 47 4PY 0.00329 -0.00154 -0.00129 0.00000 -0.00123 48 4PZ 0.00000 0.00000 0.00000 -0.00474 0.00000 49 7 Cl 1S 0.00100 -0.00683 -0.01681 -0.01577 -0.00869 50 2S 0.00520 -0.00643 -0.04269 -0.03689 -0.00761 51 3PX 0.03085 0.01048 0.02466 0.01375 0.02354 52 3PY 0.01618 0.02768 0.03014 0.02401 0.03270 53 3PZ 0.00272 0.01688 0.02511 0.00949 0.01268 54 4PX 0.03253 0.01052 0.02403 0.00411 0.02359 55 4PY 0.01265 0.03304 0.05282 0.04942 0.03716 56 4PZ 0.00340 0.01292 0.04690 0.01743 0.00883 57 8 Cl 1S 0.00100 -0.00683 -0.01681 0.01577 -0.00869 58 2S 0.00520 -0.00643 -0.04269 0.03689 -0.00761 59 3PX 0.03085 0.01048 0.02466 -0.01375 0.02354 60 3PY 0.01618 0.02768 0.03014 -0.02401 0.03270 61 3PZ -0.00272 -0.01688 -0.02511 0.00949 -0.01268 62 4PX 0.03253 0.01052 0.02403 -0.00411 0.02359 63 4PY 0.01265 0.03304 0.05282 -0.04942 0.03716 64 4PZ -0.00340 -0.01292 -0.04690 0.01743 -0.00883 31 32 33 34 35 31 4PY 0.53317 32 4PZ 0.00000 0.59253 33 5 Br 1S 0.00876 0.00000 0.16641 34 2S 0.04734 0.00000 0.44936 1.21914 35 3PX -0.00398 0.00000 0.01902 0.07526 0.47970 36 3PY -0.00065 0.00000 -0.01109 -0.04452 0.06297 37 3PZ 0.00000 -0.04446 0.00000 0.00000 0.00000 38 4PX -0.02804 0.00000 0.02373 0.08028 0.40095 39 4PY -0.00084 0.00000 -0.01297 -0.04487 0.08911 40 4PZ 0.00000 -0.07555 0.00000 0.00000 0.00000 41 6 Br 1S -0.00121 0.00000 0.00007 0.00054 0.00087 42 2S -0.00574 0.00000 0.00054 0.00157 0.00432 43 3PX 0.00116 0.00000 -0.00087 -0.00432 0.00613 44 3PY -0.00100 0.00000 0.00104 0.00532 -0.00724 45 3PZ 0.00000 -0.00606 0.00000 0.00000 0.00000 46 4PX -0.00016 0.00000 -0.00068 -0.00394 0.00767 47 4PY -0.00488 0.00000 0.00204 0.00874 -0.00284 48 4PZ 0.00000 -0.00451 0.00000 0.00000 0.00000 49 7 Cl 1S -0.01608 -0.01836 0.00067 0.00281 0.00854 50 2S -0.04201 -0.03909 0.00211 0.00757 0.01113 51 3PX 0.03099 0.00672 -0.00558 -0.02938 0.01229 52 3PY 0.03938 0.02619 0.00416 0.01726 -0.03247 53 3PZ 0.03352 0.00945 0.00112 0.00331 -0.01960 54 4PX 0.03039 -0.00427 -0.00585 -0.03027 0.01252 55 4PY 0.06050 0.05185 0.00250 0.01161 -0.04056 56 4PZ 0.05639 0.01740 0.00080 0.00277 -0.01640 57 8 Cl 1S -0.01608 0.01836 0.00067 0.00281 0.00854 58 2S -0.04201 0.03909 0.00211 0.00757 0.01113 59 3PX 0.03099 -0.00672 -0.00558 -0.02938 0.01229 60 3PY 0.03938 -0.02619 0.00416 0.01726 -0.03247 61 3PZ -0.03352 0.00945 -0.00112 -0.00331 0.01960 62 4PX 0.03039 0.00427 -0.00585 -0.03027 0.01252 63 4PY 0.06050 -0.05185 0.00250 0.01161 -0.04056 64 4PZ -0.05639 0.01740 -0.00080 -0.00277 0.01640 36 37 38 39 40 36 3PY 0.55802 37 3PZ 0.00000 0.58347 38 4PX 0.08611 0.00000 0.33975 39 4PY 0.49652 0.00000 0.10329 0.44585 40 4PZ 0.00000 0.55123 0.00000 0.00000 0.52305 41 6 Br 1S -0.00104 0.00000 0.00068 -0.00204 0.00000 42 2S -0.00532 0.00000 0.00394 -0.00874 0.00000 43 3PX -0.00724 0.00000 0.00767 -0.00284 0.00000 44 3PY 0.00861 0.00000 -0.00926 0.00144 0.00000 45 3PZ 0.00000 -0.00798 0.00000 0.00000 -0.00530 46 4PX -0.00926 0.00000 0.00854 -0.00594 0.00000 47 4PY 0.00144 0.00000 -0.00594 -0.00325 0.00000 48 4PZ 0.00000 -0.00530 0.00000 0.00000 -0.00337 49 7 Cl 1S -0.01894 -0.01677 0.00851 -0.01385 -0.01721 50 2S -0.04376 -0.03637 0.00973 -0.03538 -0.03388 51 3PX -0.02810 -0.01479 0.01777 -0.03036 -0.00429 52 3PY 0.03427 0.02543 -0.03147 0.03761 0.02313 53 3PZ 0.02711 0.00897 -0.01194 0.03263 0.00725 54 4PX -0.03154 -0.00711 0.01795 -0.03345 0.00424 55 4PY 0.05871 0.05079 -0.03741 0.05682 0.04544 56 4PZ 0.04903 0.01919 -0.00878 0.05273 0.01643 57 8 Cl 1S -0.01894 0.01677 0.00851 -0.01385 0.01721 58 2S -0.04376 0.03637 0.00973 -0.03538 0.03388 59 3PX -0.02810 0.01479 0.01777 -0.03036 0.00429 60 3PY 0.03427 -0.02543 -0.03147 0.03761 -0.02313 61 3PZ -0.02711 0.00897 0.01194 -0.03263 0.00725 62 4PX -0.03154 0.00711 0.01795 -0.03345 -0.00424 63 4PY 0.05871 -0.05079 -0.03741 0.05682 -0.04544 64 4PZ -0.04903 0.01919 0.00878 -0.05273 0.01643 41 42 43 44 45 41 6 Br 1S 0.16641 42 2S 0.44936 1.21914 43 3PX -0.01902 -0.07526 0.47970 44 3PY 0.01109 0.04452 0.06297 0.55802 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.58347 46 4PX -0.02373 -0.08028 0.40095 0.08611 0.00000 47 4PY 0.01297 0.04487 0.08911 0.49652 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.55123 49 7 Cl 1S 0.00067 0.00281 -0.00854 0.01894 -0.01677 50 2S 0.00211 0.00757 -0.01113 0.04376 -0.03637 51 3PX 0.00558 0.02938 0.01229 -0.02810 0.01479 52 3PY -0.00416 -0.01726 -0.03247 0.03427 -0.02543 53 3PZ 0.00112 0.00331 0.01960 -0.02711 0.00897 54 4PX 0.00585 0.03027 0.01252 -0.03154 0.00711 55 4PY -0.00250 -0.01161 -0.04056 0.05871 -0.05079 56 4PZ 0.00080 0.00277 0.01640 -0.04903 0.01919 57 8 Cl 1S 0.00067 0.00281 -0.00854 0.01894 0.01677 58 2S 0.00211 0.00757 -0.01113 0.04376 0.03637 59 3PX 0.00558 0.02938 0.01229 -0.02810 -0.01479 60 3PY -0.00416 -0.01726 -0.03247 0.03427 0.02543 61 3PZ -0.00112 -0.00331 -0.01960 0.02711 0.00897 62 4PX 0.00585 0.03027 0.01252 -0.03154 -0.00711 63 4PY -0.00250 -0.01161 -0.04056 0.05871 0.05079 64 4PZ -0.00080 -0.00277 -0.01640 0.04903 0.01919 46 47 48 49 50 46 4PX 0.33975 47 4PY 0.10329 0.44585 48 4PZ 0.00000 0.00000 0.52305 49 7 Cl 1S -0.00851 0.01385 -0.01721 0.73081 50 2S -0.00973 0.03538 -0.03388 0.54154 0.41753 51 3PX 0.01777 -0.03036 0.00429 0.00000 0.00000 52 3PY -0.03147 0.03761 -0.02313 0.00000 0.00000 53 3PZ 0.01194 -0.03263 0.00725 0.03334 0.03066 54 4PX 0.01795 -0.03345 -0.00424 0.00000 0.00000 55 4PY -0.03741 0.05682 -0.04544 0.00000 0.00000 56 4PZ 0.00878 -0.05273 0.01643 0.03055 0.02170 57 8 Cl 1S -0.00851 0.01385 0.01721 0.00147 0.01036 58 2S -0.00973 0.03538 0.03388 0.01036 0.02051 59 3PX 0.01777 -0.03036 -0.00429 0.00000 0.00000 60 3PY -0.03147 0.03761 0.02313 0.00000 0.00000 61 3PZ -0.01194 0.03263 0.00725 -0.02915 -0.05187 62 4PX 0.01795 -0.03345 0.00424 0.00000 0.00000 63 4PY -0.03741 0.05682 0.04544 0.00000 0.00000 64 4PZ -0.00878 0.05273 0.01643 -0.03623 -0.05482 51 52 53 54 55 51 3PX 0.55863 52 3PY 0.00078 0.45690 53 3PZ 0.00000 0.00000 0.48923 54 4PX 0.58199 -0.00109 0.00000 0.60742 55 4PY -0.00089 0.46391 0.00000 -0.00336 0.48275 56 4PZ 0.00000 0.00000 0.51690 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.02915 0.00000 0.00000 58 2S 0.00000 0.00000 0.05187 0.00000 0.00000 59 3PX -0.01896 -0.00006 0.00000 -0.03434 -0.00126 60 3PY -0.00006 -0.02382 0.00000 -0.00092 -0.04960 61 3PZ 0.00000 0.00000 0.09719 0.00000 0.00000 62 4PX -0.03434 -0.00092 0.00000 -0.05156 -0.00215 63 4PY -0.00126 -0.04960 0.00000 -0.00215 -0.07408 64 4PZ 0.00000 0.00000 0.10996 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.55036 57 8 Cl 1S 0.03623 0.73081 58 2S 0.05482 0.54154 0.41753 59 3PX 0.00000 0.00000 0.00000 0.55863 60 3PY 0.00000 0.00000 0.00000 0.00078 0.45690 61 3PZ 0.10996 -0.03334 -0.03066 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.58199 -0.00109 63 4PY 0.00000 0.00000 0.00000 -0.00089 0.46391 64 4PZ 0.12091 -0.03055 -0.02170 0.00000 0.00000 61 62 63 64 61 3PZ 0.48923 62 4PX 0.00000 0.60742 63 4PY 0.00000 -0.00336 0.48275 64 4PZ 0.51690 0.00000 0.00000 0.55036 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 0.73176 2 2S 0.45620 0.40682 3 3PX 0.00000 0.00000 0.45050 4 3PY 0.00000 0.00000 0.00000 0.51914 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.53581 6 4PX 0.00000 0.00000 0.27600 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.33461 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.35893 9 2 Al 1S -0.00037 -0.00983 0.01592 0.00476 0.00000 10 2S -0.01158 -0.02327 0.00677 0.00289 0.00000 11 3PX 0.00455 -0.00148 0.02743 0.01377 0.00000 12 3PY 0.00080 -0.00160 0.01245 -0.00008 0.00000 13 3PZ 0.00000 0.00000 0.00000 0.00000 0.00505 14 4PX -0.00569 -0.00970 -0.00191 0.00147 0.00000 15 4PY -0.00026 -0.00078 0.00110 0.00672 0.00000 16 4PZ 0.00000 0.00000 0.00000 0.00000 0.00830 17 3 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 2S 0.00001 0.00008 0.00000 -0.00008 0.00000 19 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00002 -0.00009 0.00000 0.00002 0.00000 23 4PY 0.00015 0.00043 -0.00009 -0.00044 0.00000 24 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00010 -0.00002 0.00000 0.00000 43 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX -0.00012 -0.00173 -0.00083 -0.00001 0.00000 47 4PY 0.00000 0.00007 0.00000 -0.00001 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 49 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00001 0.00008 -0.00001 -0.00008 -0.00004 51 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 52 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX -0.00004 -0.00063 -0.00002 -0.00007 -0.00001 55 4PY -0.00003 -0.00035 -0.00009 -0.00018 -0.00012 56 4PZ -0.00001 -0.00006 -0.00002 -0.00011 -0.00002 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00001 0.00008 -0.00001 -0.00008 -0.00004 59 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 60 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX -0.00004 -0.00063 -0.00002 -0.00007 -0.00001 63 4PY -0.00003 -0.00035 -0.00009 -0.00018 -0.00012 64 4PZ -0.00001 -0.00006 -0.00002 -0.00011 -0.00002 6 7 8 9 10 6 4PX 0.42070 7 4PY 0.00000 0.53317 8 4PZ 0.00000 0.00000 0.59253 9 2 Al 1S 0.04560 0.01210 0.00000 0.27817 10 2S 0.02021 0.00812 0.00000 0.14187 0.11123 11 3PX 0.04644 0.03009 0.00000 0.00000 0.00000 12 3PY 0.02749 0.00170 0.00000 0.00000 0.00000 13 3PZ 0.00000 0.00000 0.01923 0.00000 0.00000 14 4PX -0.00309 0.00436 0.00000 0.00000 0.00000 15 4PY 0.00300 0.02542 0.00000 0.00000 0.00000 16 4PZ 0.00000 0.00000 0.02883 0.00000 0.00000 17 3 Al 1S 0.00000 0.00001 0.00000 -0.00024 -0.00363 18 2S 0.00004 -0.00045 0.00000 -0.00363 -0.00900 19 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PY 0.00001 -0.00001 0.00000 -0.00038 -0.00200 21 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 4PX -0.00001 0.00007 0.00000 0.00000 0.00000 23 4PY -0.00045 -0.00207 0.00000 -0.00846 -0.01297 24 4PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00001 26 2S 0.00000 0.00000 0.00000 0.00000 0.00008 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00004 31 4PY 0.00000 0.00000 0.00000 0.00001 -0.00045 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2S 0.00000 0.00000 0.00000 0.00000 0.00004 35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 3PY 0.00000 0.00000 0.00000 0.00000 -0.00009 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00001 0.00001 39 4PY 0.00000 0.00001 0.00000 0.00002 -0.00041 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 6 Br 1S -0.00001 0.00000 0.00000 -0.00042 -0.00313 42 2S -0.00069 -0.00003 0.00000 -0.00748 -0.02120 43 3PX -0.00074 0.00000 0.00000 0.02060 0.01185 44 3PY 0.00001 0.00000 0.00000 0.00711 0.00471 45 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 46 4PX -0.00886 -0.00011 0.00000 0.04506 0.02650 47 4PY 0.00009 -0.00001 0.00000 0.01284 0.00893 48 4PZ 0.00000 0.00000 -0.00086 0.00000 0.00000 49 7 Cl 1S -0.00003 -0.00007 -0.00005 -0.00059 -0.00360 50 2S -0.00015 -0.00115 -0.00064 -0.00643 -0.00936 51 3PX -0.00003 -0.00009 -0.00001 0.00000 0.00000 52 3PY -0.00009 -0.00014 -0.00006 0.00430 0.00383 53 3PZ -0.00002 -0.00008 -0.00001 0.00284 0.00138 54 4PX -0.00035 -0.00108 0.00009 0.00000 0.00000 55 4PY -0.00132 -0.00244 -0.00156 0.01127 0.00894 56 4PZ -0.00019 -0.00169 -0.00013 0.01012 0.00435 57 8 Cl 1S -0.00003 -0.00007 -0.00005 -0.00059 -0.00360 58 2S -0.00015 -0.00115 -0.00064 -0.00643 -0.00936 59 3PX -0.00003 -0.00009 -0.00001 0.00000 0.00000 60 3PY -0.00009 -0.00014 -0.00006 0.00430 0.00383 61 3PZ -0.00002 -0.00008 -0.00001 0.00284 0.00138 62 4PX -0.00035 -0.00108 0.00009 0.00000 0.00000 63 4PY -0.00132 -0.00244 -0.00156 0.01127 0.00894 64 4PZ -0.00019 -0.00169 -0.00013 0.01012 0.00435 11 12 13 14 15 11 3PX 0.21119 12 3PY 0.00000 0.13653 13 3PZ 0.00000 0.00000 0.09774 14 4PX -0.00715 0.00000 0.00000 0.01979 15 4PY 0.00000 0.01342 0.00000 0.00000 0.05328 16 4PZ 0.00000 0.00000 0.01654 0.00000 0.00000 17 3 Al 1S 0.00000 -0.00038 0.00000 0.00000 -0.00846 18 2S 0.00000 -0.00200 0.00000 0.00000 -0.01297 19 3PX -0.00001 0.00000 0.00000 0.00101 0.00000 20 3PY 0.00000 0.00013 0.00000 0.00000 0.00121 21 3PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 22 4PX 0.00101 0.00000 0.00000 0.00223 0.00000 23 4PY 0.00000 0.00121 0.00000 0.00000 -0.01038 24 4PZ 0.00000 0.00000 0.00005 0.00000 0.00000 25 4 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00015 26 2S 0.00000 0.00001 0.00000 -0.00009 0.00043 27 3PX 0.00000 0.00000 0.00000 0.00000 -0.00009 28 3PY 0.00000 0.00000 0.00000 0.00002 -0.00044 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00001 0.00000 -0.00001 -0.00045 31 4PY -0.00001 -0.00001 0.00000 0.00007 -0.00207 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00005 34 2S 0.00000 0.00000 0.00000 -0.00004 0.00042 35 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016 36 3PY 0.00000 0.00000 0.00000 0.00000 -0.00058 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.00002 0.00000 0.00000 -0.00062 39 4PY -0.00002 -0.00001 0.00000 -0.00006 -0.00211 40 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 41 6 Br 1S 0.00083 0.00022 0.00000 -0.00161 -0.00006 42 2S 0.00028 -0.00047 0.00000 -0.00921 -0.00064 43 3PX 0.03142 0.01796 0.00000 -0.00343 0.00081 44 3PY 0.02000 -0.00027 0.00000 0.00288 0.00691 45 3PZ 0.00000 0.00000 0.00604 0.00000 0.00000 46 4PX 0.03609 0.02886 0.00000 -0.00374 0.00182 47 4PY 0.03191 0.00091 0.00000 0.00650 0.02041 48 4PZ 0.00000 0.00000 0.01803 0.00000 0.00000 49 7 Cl 1S 0.00000 0.00106 0.00132 0.00000 -0.00484 50 2S 0.00000 -0.00025 0.00011 0.00000 -0.00972 51 3PX 0.00095 0.00000 0.00000 0.00363 0.00000 52 3PY 0.00000 0.00609 0.00871 0.00000 0.00003 53 3PZ 0.00000 0.00770 0.00312 0.00000 0.00062 54 4PX 0.00451 0.00000 0.00000 0.01306 0.00000 55 4PY 0.00000 0.01341 0.02540 0.00000 0.00002 56 4PZ 0.00000 0.02277 0.00649 0.00000 0.00023 57 8 Cl 1S 0.00000 0.00106 0.00132 0.00000 -0.00484 58 2S 0.00000 -0.00025 0.00011 0.00000 -0.00972 59 3PX 0.00095 0.00000 0.00000 0.00363 0.00000 60 3PY 0.00000 0.00609 0.00871 0.00000 0.00003 61 3PZ 0.00000 0.00770 0.00312 0.00000 0.00062 62 4PX 0.00451 0.00000 0.00000 0.01306 0.00000 63 4PY 0.00000 0.01341 0.02540 0.00000 0.00002 64 4PZ 0.00000 0.02277 0.00649 0.00000 0.00023 16 17 18 19 20 16 4PZ 0.02699 17 3 Al 1S 0.00000 0.27817 18 2S 0.00000 0.14187 0.11123 19 3PX 0.00000 0.00000 0.00000 0.21119 20 3PY 0.00000 0.00000 0.00000 0.00000 0.13653 21 3PZ 0.00005 0.00000 0.00000 0.00000 0.00000 22 4PX 0.00000 0.00000 0.00000 -0.00715 0.00000 23 4PY 0.00000 0.00000 0.00000 0.00000 0.01342 24 4PZ -0.00016 0.00000 0.00000 0.00000 0.00000 25 4 Cl 1S 0.00000 -0.00037 -0.01158 0.00455 0.00080 26 2S 0.00000 -0.00983 -0.02327 -0.00148 -0.00160 27 3PX 0.00000 0.01592 0.00677 0.02743 0.01245 28 3PY 0.00000 0.00476 0.00289 0.01377 -0.00008 29 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.04560 0.02021 0.04644 0.02749 31 4PY 0.00000 0.01210 0.00812 0.03009 0.00170 32 4PZ -0.00007 0.00000 0.00000 0.00000 0.00000 33 5 Br 1S 0.00000 -0.00042 -0.00313 0.00083 0.00022 34 2S 0.00000 -0.00748 -0.02120 0.00028 -0.00047 35 3PX 0.00000 0.02060 0.01185 0.03142 0.01796 36 3PY 0.00000 0.00711 0.00471 0.02000 -0.00027 37 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 38 4PX 0.00000 0.04506 0.02650 0.03609 0.02886 39 4PY 0.00000 0.01284 0.00893 0.03191 0.00091 40 4PZ -0.00004 0.00000 0.00000 0.00000 0.00000 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00004 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 45 3PZ 0.00955 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00001 0.00001 0.00000 0.00002 47 4PY 0.00000 0.00002 -0.00041 -0.00002 -0.00001 48 4PZ 0.02432 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S -0.00126 -0.00059 -0.00360 0.00000 0.00106 50 2S -0.00445 -0.00643 -0.00936 0.00000 -0.00025 51 3PX 0.00000 0.00000 0.00000 0.00095 0.00000 52 3PY -0.00081 0.00430 0.00383 0.00000 0.00609 53 3PZ -0.00004 0.00284 0.00138 0.00000 0.00770 54 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 55 4PY -0.00440 0.01127 0.00894 0.00000 0.01341 56 4PZ 0.00107 0.01012 0.00435 0.00000 0.02277 57 8 Cl 1S -0.00126 -0.00059 -0.00360 0.00000 0.00106 58 2S -0.00445 -0.00643 -0.00936 0.00000 -0.00025 59 3PX 0.00000 0.00000 0.00000 0.00095 0.00000 60 3PY -0.00081 0.00430 0.00383 0.00000 0.00609 61 3PZ -0.00004 0.00284 0.00138 0.00000 0.00770 62 4PX 0.00000 0.00000 0.00000 0.00451 0.00000 63 4PY -0.00440 0.01127 0.00894 0.00000 0.01341 64 4PZ 0.00107 0.01012 0.00435 0.00000 0.02277 21 22 23 24 25 21 3PZ 0.09774 22 4PX 0.00000 0.01979 23 4PY 0.00000 0.00000 0.05328 24 4PZ 0.01654 0.00000 0.00000 0.02699 25 4 Cl 1S 0.00000 -0.00569 -0.00026 0.00000 0.73176 26 2S 0.00000 -0.00970 -0.00078 0.00000 0.45620 27 3PX 0.00000 -0.00191 0.00110 0.00000 0.00000 28 3PY 0.00000 0.00147 0.00672 0.00000 0.00000 29 3PZ 0.00505 0.00000 0.00000 0.00830 0.00000 30 4PX 0.00000 -0.00309 0.00300 0.00000 0.00000 31 4PY 0.00000 0.00436 0.02542 0.00000 0.00000 32 4PZ 0.01923 0.00000 0.00000 0.02883 0.00000 33 5 Br 1S 0.00000 -0.00161 -0.00006 0.00000 0.00000 34 2S 0.00000 -0.00921 -0.00064 0.00000 0.00000 35 3PX 0.00000 -0.00343 0.00081 0.00000 0.00000 36 3PY 0.00000 0.00288 0.00691 0.00000 0.00000 37 3PZ 0.00604 0.00000 0.00000 0.00955 0.00000 38 4PX 0.00000 -0.00374 0.00182 0.00000 -0.00012 39 4PY 0.00000 0.00650 0.02041 0.00000 0.00000 40 4PZ 0.01803 0.00000 0.00000 0.02432 0.00000 41 6 Br 1S 0.00000 0.00000 0.00005 0.00000 0.00000 42 2S 0.00000 -0.00004 0.00042 0.00000 0.00000 43 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 44 3PY 0.00000 0.00000 -0.00058 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 46 4PX 0.00000 0.00000 -0.00062 0.00000 0.00000 47 4PY 0.00000 -0.00006 -0.00211 0.00000 0.00000 48 4PZ 0.00001 0.00000 0.00000 -0.00004 0.00000 49 7 Cl 1S 0.00132 0.00000 -0.00484 -0.00126 0.00000 50 2S 0.00011 0.00000 -0.00972 -0.00445 0.00001 51 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 52 3PY 0.00871 0.00000 0.00003 -0.00081 0.00000 53 3PZ 0.00312 0.00000 0.00062 -0.00004 0.00000 54 4PX 0.00000 0.01306 0.00000 0.00000 -0.00004 55 4PY 0.02540 0.00000 0.00002 -0.00440 -0.00003 56 4PZ 0.00649 0.00000 0.00023 0.00107 -0.00001 57 8 Cl 1S 0.00132 0.00000 -0.00484 -0.00126 0.00000 58 2S 0.00011 0.00000 -0.00972 -0.00445 0.00001 59 3PX 0.00000 0.00363 0.00000 0.00000 0.00000 60 3PY 0.00871 0.00000 0.00003 -0.00081 0.00000 61 3PZ 0.00312 0.00000 0.00062 -0.00004 0.00000 62 4PX 0.00000 0.01306 0.00000 0.00000 -0.00004 63 4PY 0.02540 0.00000 0.00002 -0.00440 -0.00003 64 4PZ 0.00649 0.00000 0.00023 0.00107 -0.00001 26 27 28 29 30 26 2S 0.40682 27 3PX 0.00000 0.45050 28 3PY 0.00000 0.00000 0.51914 29 3PZ 0.00000 0.00000 0.00000 0.53581 30 4PX 0.00000 0.27600 0.00000 0.00000 0.42070 31 4PY 0.00000 0.00000 0.33461 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.35893 0.00000 33 5 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 34 2S 0.00010 -0.00002 0.00000 0.00000 -0.00069 35 3PX -0.00012 0.00000 0.00000 0.00000 -0.00074 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 4PX -0.00173 -0.00083 -0.00001 0.00000 -0.00886 39 4PY 0.00007 0.00000 -0.00001 0.00000 0.00009 40 4PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 50 2S 0.00008 -0.00001 -0.00008 -0.00004 -0.00015 51 3PX -0.00004 0.00000 0.00000 0.00000 -0.00003 52 3PY -0.00003 0.00000 0.00000 0.00000 -0.00009 53 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 54 4PX -0.00063 -0.00002 -0.00007 -0.00001 -0.00035 55 4PY -0.00035 -0.00009 -0.00018 -0.00012 -0.00132 56 4PZ -0.00006 -0.00002 -0.00011 -0.00002 -0.00019 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 58 2S 0.00008 -0.00001 -0.00008 -0.00004 -0.00015 59 3PX -0.00004 0.00000 0.00000 0.00000 -0.00003 60 3PY -0.00003 0.00000 0.00000 0.00000 -0.00009 61 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 62 4PX -0.00063 -0.00002 -0.00007 -0.00001 -0.00035 63 4PY -0.00035 -0.00009 -0.00018 -0.00012 -0.00132 64 4PZ -0.00006 -0.00002 -0.00011 -0.00002 -0.00019 31 32 33 34 35 31 4PY 0.53317 32 4PZ 0.00000 0.59253 33 5 Br 1S 0.00000 0.00000 0.16641 34 2S -0.00003 0.00000 0.32427 1.21914 35 3PX 0.00000 0.00000 0.00000 0.00000 0.47970 36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 38 4PX -0.00011 0.00000 0.00000 0.00000 0.27248 39 4PY -0.00001 0.00000 0.00000 0.00000 0.00000 40 4PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S -0.00007 -0.00005 0.00000 0.00000 0.00000 50 2S -0.00115 -0.00064 0.00000 0.00006 -0.00002 51 3PX -0.00009 -0.00001 0.00000 -0.00001 0.00000 52 3PY -0.00014 -0.00006 0.00000 -0.00001 0.00000 53 3PZ -0.00008 -0.00001 0.00000 0.00000 0.00000 54 4PX -0.00108 0.00009 -0.00001 -0.00031 -0.00002 55 4PY -0.00244 -0.00156 0.00000 -0.00017 -0.00015 56 4PZ -0.00169 -0.00013 0.00000 -0.00002 -0.00003 57 8 Cl 1S -0.00007 -0.00005 0.00000 0.00000 0.00000 58 2S -0.00115 -0.00064 0.00000 0.00006 -0.00002 59 3PX -0.00009 -0.00001 0.00000 -0.00001 0.00000 60 3PY -0.00014 -0.00006 0.00000 -0.00001 0.00000 61 3PZ -0.00008 -0.00001 0.00000 0.00000 0.00000 62 4PX -0.00108 0.00009 -0.00001 -0.00031 -0.00002 63 4PY -0.00244 -0.00156 0.00000 -0.00017 -0.00015 64 4PZ -0.00169 -0.00013 0.00000 -0.00002 -0.00003 36 37 38 39 40 36 3PY 0.55802 37 3PZ 0.00000 0.58347 38 4PX 0.00000 0.00000 0.33975 39 4PY 0.33743 0.00000 0.00000 0.44585 40 4PZ 0.00000 0.37461 0.00000 0.00000 0.52305 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.00000 0.00000 -0.00005 -0.00011 -0.00008 50 2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 51 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 52 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 53 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 54 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 55 4PY -0.00028 -0.00015 -0.00165 -0.00284 -0.00162 56 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 57 8 Cl 1S 0.00000 0.00000 -0.00005 -0.00011 -0.00008 58 2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 59 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 60 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 61 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 62 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 63 4PY -0.00028 -0.00015 -0.00165 -0.00284 -0.00162 64 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 41 42 43 44 45 41 6 Br 1S 0.16641 42 2S 0.32427 1.21914 43 3PX 0.00000 0.00000 0.47970 44 3PY 0.00000 0.00000 0.00000 0.55802 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.58347 46 4PX 0.00000 0.00000 0.27248 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.33743 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.37461 49 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00006 -0.00002 -0.00011 -0.00005 51 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 52 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 53 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 4PX -0.00001 -0.00031 -0.00002 -0.00012 -0.00002 55 4PY 0.00000 -0.00017 -0.00015 -0.00028 -0.00015 56 4PZ 0.00000 -0.00002 -0.00003 -0.00015 -0.00002 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00006 -0.00002 -0.00011 -0.00005 59 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 60 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4PX -0.00001 -0.00031 -0.00002 -0.00012 -0.00002 63 4PY 0.00000 -0.00017 -0.00015 -0.00028 -0.00015 64 4PZ 0.00000 -0.00002 -0.00003 -0.00015 -0.00002 46 47 48 49 50 46 4PX 0.33975 47 4PY 0.00000 0.44585 48 4PZ 0.00000 0.00000 0.52305 49 7 Cl 1S -0.00005 -0.00011 -0.00008 0.73081 50 2S -0.00025 -0.00130 -0.00070 0.45982 0.41753 51 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 52 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 53 3PZ -0.00003 -0.00013 -0.00001 0.00000 0.00000 54 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 55 4PY -0.00165 -0.00284 -0.00162 0.00000 0.00000 56 4PZ -0.00022 -0.00188 -0.00011 0.00000 0.00000 57 8 Cl 1S -0.00005 -0.00011 -0.00008 0.00000 0.00009 58 2S -0.00025 -0.00130 -0.00070 0.00009 0.00089 59 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 60 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 61 3PZ -0.00003 -0.00013 -0.00001 0.00000 -0.00052 62 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 63 4PY -0.00165 -0.00284 -0.00162 0.00000 0.00000 64 4PZ -0.00022 -0.00188 -0.00011 -0.00089 -0.00499 51 52 53 54 55 51 3PX 0.55863 52 3PY 0.00000 0.45690 53 3PZ 0.00000 0.00000 0.48923 54 4PX 0.37113 0.00000 0.00000 0.60742 55 4PY 0.00000 0.29583 0.00000 0.00000 0.48275 56 4PZ 0.00000 0.00000 0.32962 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00014 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4PX -0.00010 0.00000 0.00000 -0.00155 0.00000 63 4PY 0.00000 -0.00014 0.00000 0.00000 -0.00223 64 4PZ 0.00000 0.00000 -0.00301 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.55036 57 8 Cl 1S -0.00089 0.73081 58 2S -0.00499 0.45982 0.41753 59 3PX 0.00000 0.00000 0.00000 0.55863 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45690 61 3PZ -0.00301 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.37113 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.29583 64 4PZ -0.02186 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.48923 62 4PX 0.00000 0.60742 63 4PY 0.00000 0.00000 0.48275 64 4PZ 0.32962 0.00000 0.00000 0.55036 Gross orbital populations: 1 1 1 Cl 1S 1.17536 2 2S 0.81306 3 3PX 0.78704 4 3PY 0.88189 5 3PZ 0.90768 6 4PX 0.82138 7 4PY 0.93348 8 4PZ 0.99383 9 2 Al 1S 0.59631 10 2S 0.26651 11 3PX 0.45723 12 3PY 0.33851 13 3PZ 0.25276 14 4PX 0.02600 15 4PY 0.06775 16 4PZ 0.09449 17 3 Al 1S 0.59631 18 2S 0.26651 19 3PX 0.45723 20 3PY 0.33851 21 3PZ 0.25276 22 4PX 0.02600 23 4PY 0.06775 24 4PZ 0.09449 25 4 Cl 1S 1.17536 26 2S 0.81306 27 3PX 0.78704 28 3PY 0.88189 29 3PZ 0.90768 30 4PX 0.82138 31 4PY 0.93348 32 4PZ 0.99383 33 5 Br 1S 0.48652 34 2S 1.50356 35 3PX 0.82990 36 3PY 0.93481 37 3PZ 0.97315 38 4PX 0.72911 39 4PY 0.84609 40 4PZ 0.93402 41 6 Br 1S 0.48652 42 2S 1.50356 43 3PX 0.82990 44 3PY 0.93481 45 3PZ 0.97315 46 4PX 0.72911 47 4PY 0.84609 48 4PZ 0.93402 49 7 Cl 1S 1.17324 50 2S 0.80396 51 3PX 0.93802 52 3PY 0.79526 53 3PZ 0.84597 54 4PX 1.00351 55 4PY 0.85960 56 4PZ 0.92999 57 8 Cl 1S 1.17324 58 2S 0.80396 59 3PX 0.93802 60 3PY 0.79526 61 3PZ 0.84597 62 4PX 1.00351 63 4PY 0.85960 64 4PZ 0.92999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.041888 0.314929 -0.002930 0.000000 0.000005 -0.013954 2 Al 0.314929 1.264285 -0.067991 -0.002930 -0.003559 0.351666 3 Al -0.002930 -0.067991 1.264285 0.314929 0.351666 -0.003559 4 Cl 0.000000 -0.002930 0.314929 7.041888 -0.013954 0.000005 5 Br 0.000005 -0.003559 0.351666 -0.013954 6.932953 -0.000001 6 Br -0.013954 0.351666 -0.003559 0.000005 -0.000001 6.932953 7 Cl -0.013109 0.121576 0.121576 -0.013109 -0.014968 -0.014968 8 Cl -0.013109 0.121576 0.121576 -0.013109 -0.014968 -0.014968 7 8 1 Cl -0.013109 -0.013109 2 Al 0.121576 0.121576 3 Al 0.121576 0.121576 4 Cl -0.013109 -0.013109 5 Br -0.014968 -0.014968 6 Br -0.014968 -0.014968 7 Cl 7.206421 -0.043864 8 Cl -0.043864 7.206421 Mulliken charges: 1 1 Cl -0.313719 2 Al 0.900449 3 Al 0.900449 4 Cl -0.313719 5 Br -0.237174 6 Br -0.237174 7 Cl -0.349555 8 Cl -0.349555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.313719 2 Al 0.900449 3 Al 0.900449 4 Cl -0.313719 5 Br -0.237174 6 Br -0.237174 7 Cl -0.349555 8 Cl -0.349555 APT charges: 1 1 Cl -0.529505 2 Al 1.761160 3 Al 1.761160 4 Cl -0.529505 5 Br -0.460827 6 Br -0.460827 7 Cl -0.770828 8 Cl -0.770828 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.529505 2 Al 1.761160 3 Al 1.761160 4 Cl -0.529505 5 Br -0.460827 6 Br -0.460827 7 Cl -0.770828 8 Cl -0.770828 Electronic spatial extent (au): = 1655.4548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8326 YY= -113.5563 ZZ= -104.9365 XY= -3.3548 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3908 YY= -2.1145 ZZ= 6.5053 XY= -3.3548 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1486.8868 YYYY= -3430.8896 ZZZZ= -554.4739 XXXY= 128.7494 XXXZ= 0.0000 YYYX= 125.6006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.1979 XXZZ= -338.5504 YYZZ= -615.6984 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 55.7323 N-N= 1.398268217304D+02 E-N=-4.584078431301D+02 KE= 3.285516836363D+01 Symmetry AG KE= 9.963047589552D+00 Symmetry BG KE= 6.322443001251D+00 Symmetry AU KE= 5.880463958444D+00 Symmetry BU KE= 1.068921381438D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.906560 0.483738 2 (AU)--O -0.881662 0.564769 3 (BU)--O -0.843626 0.526280 4 (AG)--O -0.841866 0.538952 5 (BU)--O -0.798530 0.451486 6 (AG)--O -0.797706 0.457243 7 (BU)--O -0.521606 0.559578 8 (AG)--O -0.499015 0.616972 9 (BG)--O -0.463330 0.745052 10 (AG)--O -0.437292 0.689686 11 (BU)--O -0.434652 0.714137 12 (BU)--O -0.418383 0.753578 13 (AG)--O -0.403505 0.695084 14 (AU)--O -0.403071 0.908367 15 (BG)--O -0.399304 0.874246 16 (BU)--O -0.383051 0.810142 17 (AU)--O -0.363807 0.805555 18 (AG)--O -0.358717 0.822058 19 (BG)--O -0.356946 0.867702 20 (BU)--O -0.356552 0.840269 21 (AU)--O -0.337675 0.661541 22 (BG)--O -0.334374 0.674220 23 (AG)--O -0.334313 0.677791 24 (BU)--O -0.333093 0.689137 25 (AG)--V -0.120285 0.802938 26 (BU)--V -0.097337 0.900227 27 (AU)--V -0.069925 0.586840 28 (BG)--V -0.012511 0.738501 29 (BU)--V -0.012433 0.636600 30 (AG)--V -0.006502 0.713258 31 (BU)--V 0.015841 0.664209 32 (AG)--V 0.028399 0.654370 33 (BU)--V 0.139139 0.566677 34 (BG)--V 0.149432 0.507913 35 (AU)--V 0.162838 0.579038 36 (BU)--V 0.167663 0.721622 37 (AG)--V 0.183001 0.664038 38 (AG)--V 0.199291 0.712734 39 (BG)--V 0.488846 1.266778 40 (AG)--V 0.490106 1.179158 41 (BU)--V 0.492106 1.168160 42 (AU)--V 0.503865 1.210137 43 (BU)--V 0.532884 1.206464 44 (AG)--V 0.534074 1.218792 45 (AG)--V 0.609238 1.570406 46 (BG)--V 0.639706 1.579038 47 (AU)--V 0.681906 1.643452 48 (BU)--V 0.685859 1.646678 49 (AG)--V 0.708210 1.655266 50 (BG)--V 0.713321 1.714206 51 (BU)--V 0.734648 1.651034 52 (AG)--V 0.737575 1.666594 53 (BU)--V 0.751526 1.756015 54 (BU)--V 0.766218 1.741694 55 (BG)--V 0.800084 1.764395 56 (AU)--V 0.801174 1.769964 57 (AG)--V 3.533415 1.272684 58 (BU)--V 6.208856 1.902214 59 (AU)--V 6.748056 2.712405 60 (AG)--V 7.101683 2.765533 61 (BU)--V 7.994493 2.637912 62 (AG)--V 10.040718 3.310758 63 (BU)--V 18.747698 4.335783 64 (AG)--V 18.960526 4.357646 Total kinetic energy from orbitals= 3.285516836363D+01 Exact polarizability: 123.270 -11.810 121.060 0.000 0.000 63.582 Approx polarizability: 184.151 -16.020 140.293 0.000 0.000 86.702 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Trans-opt Storage needed: 12574 in NPA, 16648 in NBO ( 805306000 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Val( 3S) 1.90203 -0.76957 2 Cl 1 S Ryd( 4S) 0.00006 7.33387 3 Cl 1 px Val( 3p) 1.75899 -0.36541 4 Cl 1 px Ryd( 4p) 0.00026 0.88990 5 Cl 1 py Val( 3p) 1.88397 -0.34908 6 Cl 1 py Ryd( 4p) 0.00011 0.93589 7 Cl 1 pz Val( 3p) 1.92035 -0.34800 8 Cl 1 pz Ryd( 4p) 0.00009 0.71515 9 Al 2 S Val( 3S) 0.70859 -0.20909 10 Al 2 S Ryd( 4S) 0.00067 4.23574 11 Al 2 px Val( 3p) 0.35015 -0.00072 12 Al 2 px Ryd( 4p) 0.01417 0.28161 13 Al 2 py Val( 3p) 0.32534 -0.04914 14 Al 2 py Ryd( 4p) 0.00767 0.26267 15 Al 2 pz Val( 3p) 0.30032 -0.09243 16 Al 2 pz Ryd( 4p) 0.00370 0.19310 17 Al 3 S Val( 3S) 0.70859 -0.20909 18 Al 3 S Ryd( 4S) 0.00067 4.23574 19 Al 3 px Val( 3p) 0.35015 -0.00072 20 Al 3 px Ryd( 4p) 0.01417 0.28161 21 Al 3 py Val( 3p) 0.32534 -0.04914 22 Al 3 py Ryd( 4p) 0.00767 0.26267 23 Al 3 pz Val( 3p) 0.30032 -0.09243 24 Al 3 pz Ryd( 4p) 0.00370 0.19310 25 Cl 4 S Val( 3S) 1.90203 -0.76957 26 Cl 4 S Ryd( 4S) 0.00006 7.33387 27 Cl 4 px Val( 3p) 1.75899 -0.36541 28 Cl 4 px Ryd( 4p) 0.00026 0.88990 29 Cl 4 py Val( 3p) 1.88397 -0.34908 30 Cl 4 py Ryd( 4p) 0.00011 0.93589 31 Cl 4 pz Val( 3p) 1.92035 -0.34800 32 Cl 4 pz Ryd( 4p) 0.00009 0.71515 33 Br 5 S Val( 4S) 1.90266 -0.73174 34 Br 5 S Ryd( 5S) 0.00003 18.55962 35 Br 5 px Val( 4p) 1.69870 -0.33673 36 Br 5 px Ryd( 5p) 0.00040 0.60886 37 Br 5 py Val( 4p) 1.85301 -0.32578 38 Br 5 py Ryd( 5p) 0.00021 0.69866 39 Br 5 pz Val( 4p) 1.91985 -0.32649 40 Br 5 pz Ryd( 5p) 0.00022 0.53136 41 Br 6 S Val( 4S) 1.90266 -0.73174 42 Br 6 S Ryd( 5S) 0.00003 18.55962 43 Br 6 px Val( 4p) 1.69870 -0.33673 44 Br 6 px Ryd( 5p) 0.00040 0.60886 45 Br 6 py Val( 4p) 1.85301 -0.32578 46 Br 6 py Ryd( 5p) 0.00021 0.69866 47 Br 6 pz Val( 4p) 1.91985 -0.32649 48 Br 6 pz Ryd( 5p) 0.00022 0.53136 49 Cl 7 S Val( 3S) 1.88216 -0.81473 50 Cl 7 S Ryd( 4S) 0.00021 7.72438 51 Cl 7 px Val( 3p) 1.95589 -0.39335 52 Cl 7 px Ryd( 4p) 0.00017 0.71759 53 Cl 7 py Val( 3p) 1.75481 -0.40728 54 Cl 7 py Ryd( 4p) 0.00030 1.12245 55 Cl 7 pz Val( 3p) 1.85471 -0.41304 56 Cl 7 pz Ryd( 4p) 0.00020 0.88410 57 Cl 8 S Val( 3S) 1.88216 -0.81473 58 Cl 8 S Ryd( 4S) 0.00021 7.72438 59 Cl 8 px Val( 3p) 1.95589 -0.39335 60 Cl 8 px Ryd( 4p) 0.00017 0.71759 61 Cl 8 py Val( 3p) 1.75481 -0.40728 62 Cl 8 py Ryd( 4p) 0.00030 1.12245 63 Cl 8 pz Val( 3p) 1.85471 -0.41304 64 Cl 8 pz Ryd( 4p) 0.00020 0.88410 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.46585 10.00000 7.46534 0.00051 17.46585 Al 2 1.28938 10.00000 1.68440 0.02621 11.71062 Al 3 1.28938 10.00000 1.68440 0.02621 11.71062 Cl 4 -0.46585 10.00000 7.46534 0.00051 17.46585 Br 5 -0.37508 28.00000 7.37422 0.00086 35.37508 Br 6 -0.37508 28.00000 7.37422 0.00086 35.37508 Cl 7 -0.44844 10.00000 7.44757 0.00088 17.44844 Cl 8 -0.44844 10.00000 7.44757 0.00088 17.44844 ======================================================================= * Total * 0.00000 116.00000 47.94306 0.05694 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94306 ( 99.8814% of 48) Natural Minimal Basis 163.94306 ( 99.9653% of 164) Natural Rydberg Basis 0.05694 ( 0.0347% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.56) Al 2 [core]3S( 0.71)3p( 0.98)4p( 0.03) Al 3 [core]3S( 0.71)3p( 0.98)4p( 0.03) Cl 4 [core]3S( 1.90)3p( 5.56) Br 5 [core]4S( 1.90)4p( 5.47) Br 6 [core]4S( 1.90)4p( 5.47) Cl 7 [core]3S( 1.88)3p( 5.57) Cl 8 [core]3S( 1.88)3p( 5.57) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.89264 1.10736 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.89264 ( 97.693% of 48) ================== ============================ Total Lewis 162.89264 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 1.04688 ( 0.638% of 164) Rydberg non-Lewis 0.06048 ( 0.037% of 164) ================== ============================ Total non-Lewis 1.10736 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96644) BD ( 1)Cl 1 -Al 2 ( 82.25%) 0.9069*Cl 1 s( 22.38%)p 3.47( 77.62%) -0.4731 -0.0009 0.7814 0.0073 0.4069 0.0043 0.0000 0.0000 ( 17.75%) 0.4214*Al 2 s( 30.97%)p 2.23( 69.03%) -0.5564 -0.0111 -0.7101 -0.0700 -0.4244 -0.0327 0.0000 0.0000 2. (1.95777) BD ( 1)Al 2 -Br 6 ( 21.97%) 0.4687*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6962 -0.0782 0.4401 0.0443 0.0000 0.0000 ( 78.03%) 0.8834*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4179 0.0003 0.7880 0.0129 -0.4518 -0.0093 0.0000 0.0000 3. (1.96288) BD ( 1)Al 2 -Cl 7 ( 11.58%) 0.3403*Al 2 s( 18.82%)p 4.31( 81.18%) 0.4334 -0.0179 -0.0054 0.0009 -0.5583 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.01%)p 3.54( 77.99%) 0.4692 0.0023 0.0007 0.0001 0.7071 -0.0003 -0.5290 0.0016 4. (1.96288) BD ( 1)Al 2 -Cl 8 ( 11.58%) 0.3403*Al 2 s( 18.82%)p 4.31( 81.18%) 0.4334 -0.0179 -0.0054 0.0009 -0.5583 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.01%)p 3.54( 77.99%) 0.4692 0.0023 0.0007 0.0001 0.7071 -0.0003 0.5290 -0.0016 5. (1.96644) BD ( 1)Al 3 -Cl 4 ( 17.75%) 0.4214*Al 3 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7101 -0.0700 -0.4244 -0.0327 0.0000 0.0000 ( 82.25%) 0.9069*Cl 4 s( 22.38%)p 3.47( 77.62%) 0.4731 0.0009 0.7814 0.0073 0.4069 0.0043 0.0000 0.0000 6. (1.95777) BD ( 1)Al 3 -Br 5 ( 21.97%) 0.4687*Al 3 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6962 -0.0782 0.4401 0.0443 0.0000 0.0000 ( 78.03%) 0.8834*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4179 -0.0003 0.7880 0.0129 -0.4518 -0.0093 0.0000 0.0000 7. (1.96288) BD ( 1)Al 3 -Cl 7 ( 11.58%) 0.3403*Al 3 s( 18.82%)p 4.31( 81.18%) -0.4334 0.0179 -0.0054 0.0009 -0.5583 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.01%)p 3.54( 77.99%) -0.4692 -0.0023 0.0007 0.0001 0.7071 -0.0003 0.5290 -0.0016 8. (1.96288) BD ( 1)Al 3 -Cl 8 ( 11.58%) 0.3403*Al 3 s( 18.82%)p 4.31( 81.18%) -0.4334 0.0179 -0.0054 0.0009 -0.5583 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.01%)p 3.54( 77.99%) -0.4692 -0.0023 0.0007 0.0001 0.7071 -0.0003 -0.5290 0.0016 9. (1.97937) LP ( 1)Cl 1 s( 77.51%)p 0.29( 22.49%) 0.8804 -0.0006 0.4367 -0.0003 0.1849 0.0004 0.0000 0.0000 10. (1.93167) LP ( 2)Cl 1 s( 0.11%)p99.99( 99.89%) 0.0333 -0.0014 -0.4457 0.0014 0.8945 -0.0022 0.0000 0.0000 11. (1.92037) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 12. (1.97937) LP ( 1)Cl 4 s( 77.51%)p 0.29( 22.49%) 0.8804 -0.0006 -0.4367 0.0003 -0.1849 -0.0004 0.0000 0.0000 13. (1.93167) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.89%) 0.0333 -0.0014 0.4457 -0.0014 -0.8945 0.0022 0.0000 0.0000 14. (1.92037) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 15. (1.97819) LP ( 1)Br 5 s( 82.38%)p 0.21( 17.62%) 0.9076 0.0000 0.3834 -0.0016 -0.1708 -0.0003 0.0000 0.0000 16. (1.93004) LP ( 2)Br 5 s( 0.15%)p99.99( 99.85%) 0.0387 0.0005 -0.4815 0.0026 -0.8756 0.0041 0.0000 0.0000 17. (1.91992) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 18. (1.97819) LP ( 1)Br 6 s( 82.38%)p 0.21( 17.62%) 0.9076 0.0000 -0.3834 0.0016 0.1708 0.0003 0.0000 0.0000 19. (1.93004) LP ( 2)Br 6 s( 0.15%)p99.99( 99.85%) 0.0387 0.0005 0.4815 -0.0026 0.8756 -0.0041 0.0000 0.0000 20. (1.91992) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 21. (1.98086) LP ( 1)Cl 7 s( 55.98%)p 0.79( 44.02%) 0.7482 -0.0036 0.0000 0.0000 0.0000 0.0000 0.6635 -0.0016 22. (1.95593) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 -0.0010 -0.0001 0.0000 0.0000 23. (1.98086) LP ( 1)Cl 8 s( 55.98%)p 0.79( 44.02%) 0.7482 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.6635 0.0016 24. (1.95593) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 -0.0010 -0.0001 0.0000 0.0000 25. (0.00021) RY*( 1)Cl 1 s( 8.76%)p10.41( 91.24%) 0.0040 0.2960 -0.0060 0.8680 -0.0030 0.3986 0.0000 0.0000 26. (0.00007) RY*( 2)Cl 1 s( 0.00%)p 1.00(100.00%) 27. (0.00004) RY*( 3)Cl 1 s( 1.54%)p64.07( 98.46%) 28. (0.00004) RY*( 4)Cl 1 s( 89.70%)p 0.11( 10.30%) 29. (0.01577) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 0.1046 -0.9834 -0.0130 0.1412 0.0000 0.0000 30. (0.00793) RY*( 2)Al 2 s( 5.37%)p17.62( 94.63%) -0.0336 0.2293 -0.0083 0.1478 -0.0464 0.9603 0.0000 0.0000 31. (0.00463) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 32. (0.00044) RY*( 4)Al 2 s( 94.49%)p 0.06( 5.51%) 0.0117 0.9720 -0.0032 0.0080 -0.0188 -0.2339 0.0000 0.0000 33. (0.01577) RY*( 1)Al 3 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 -0.1046 0.9834 0.0130 -0.1412 0.0000 0.0000 34. (0.00793) RY*( 2)Al 3 s( 5.37%)p17.62( 94.63%) -0.0336 0.2293 0.0083 -0.1478 0.0464 -0.9603 0.0000 0.0000 35. (0.00463) RY*( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0444 0.9990 36. (0.00044) RY*( 4)Al 3 s( 94.49%)p 0.06( 5.51%) 0.0117 0.9720 0.0032 -0.0080 0.0188 0.2339 0.0000 0.0000 37. (0.00021) RY*( 1)Cl 4 s( 8.76%)p10.41( 91.24%) 0.0040 0.2960 0.0060 -0.8680 0.0030 -0.3986 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Cl 4 s( 1.54%)p64.07( 98.46%) 40. (0.00004) RY*( 4)Cl 4 s( 89.70%)p 0.11( 10.30%) 41. (0.00015) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 42. (0.00013) RY*( 2)Br 5 s( 4.91%)p19.35( 95.09%) -0.0071 0.2216 0.0096 -0.9632 -0.0076 0.1515 0.0000 0.0000 43. (0.00007) RY*( 3)Br 5 s( 16.06%)p 5.23( 83.94%) 44. (0.00002) RY*( 4)Br 5 s( 79.04%)p 0.27( 20.96%) 45. (0.00015) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 46. (0.00013) RY*( 2)Br 6 s( 4.91%)p19.35( 95.09%) -0.0071 0.2216 -0.0096 0.9632 0.0076 -0.1515 0.0000 0.0000 47. (0.00007) RY*( 3)Br 6 s( 16.06%)p 5.23( 83.94%) 48. (0.00002) RY*( 4)Br 6 s( 79.04%)p 0.27( 20.96%) 49. (0.00031) RY*( 1)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0010 -0.1957 0.0005 0.9807 0.0000 0.0000 50. (0.00026) RY*( 2)Cl 7 s( 40.43%)p 1.47( 59.57%) 0.0001 0.6359 0.0000 0.0000 0.0000 0.0000 0.0052 0.7718 51. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 0.1957 0.0000 0.0000 52. (0.00007) RY*( 4)Cl 7 s( 59.56%)p 0.68( 40.44%) 53. (0.00031) RY*( 1)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0010 -0.1957 0.0005 0.9807 0.0000 0.0000 54. (0.00026) RY*( 2)Cl 8 s( 40.43%)p 1.47( 59.57%) 0.0001 0.6359 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7718 55. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 0.1957 0.0000 0.0000 56. (0.00007) RY*( 4)Cl 8 s( 59.56%)p 0.68( 40.44%) 57. (0.09444) BD*( 1)Cl 1 -Al 2 ( 17.75%) 0.4214*Cl 1 s( 22.38%)p 3.47( 77.62%) 0.4731 0.0009 -0.7814 -0.0073 -0.4069 -0.0043 0.0000 0.0000 ( 82.25%) -0.9069*Al 2 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 0.7101 0.0700 0.4244 0.0327 0.0000 0.0000 58. (0.08596) BD*( 1)Al 2 -Br 6 ( 78.03%) 0.8834*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6962 -0.0782 0.4401 0.0443 0.0000 0.0000 ( 21.97%) -0.4687*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4179 0.0003 0.7880 0.0129 -0.4518 -0.0093 0.0000 0.0000 59. (0.17152) BD*( 1)Al 2 -Cl 7 ( 88.42%) 0.9403*Al 2 s( 18.82%)p 4.31( 81.18%) 0.4334 -0.0179 -0.0054 0.0009 -0.5583 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 7 s( 22.01%)p 3.54( 77.99%) 0.4692 0.0023 0.0007 0.0001 0.7071 -0.0003 -0.5290 0.0016 60. (0.17152) BD*( 1)Al 2 -Cl 8 ( 88.42%) 0.9403*Al 2 s( 18.82%)p 4.31( 81.18%) 0.4334 -0.0179 -0.0054 0.0009 -0.5583 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 8 s( 22.01%)p 3.54( 77.99%) 0.4692 0.0023 0.0007 0.0001 0.7071 -0.0003 0.5290 -0.0016 61. (0.09444) BD*( 1)Al 3 -Cl 4 ( 82.25%) 0.9069*Al 3 s( 30.97%)p 2.23( 69.03%) 0.5564 0.0111 -0.7101 -0.0700 -0.4244 -0.0327 0.0000 0.0000 ( 17.75%) -0.4214*Cl 4 s( 22.38%)p 3.47( 77.62%) 0.4731 0.0009 0.7814 0.0073 0.4069 0.0043 0.0000 0.0000 62. (0.08596) BD*( 1)Al 3 -Br 5 ( 78.03%) 0.8834*Al 3 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6962 -0.0782 0.4401 0.0443 0.0000 0.0000 ( 21.97%) -0.4687*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4179 -0.0003 0.7880 0.0129 -0.4518 -0.0093 0.0000 0.0000 63. (0.17152) BD*( 1)Al 3 -Cl 7 ( 88.42%) 0.9403*Al 3 s( 18.82%)p 4.31( 81.18%) -0.4334 0.0179 -0.0054 0.0009 -0.5583 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3403*Cl 7 s( 22.01%)p 3.54( 77.99%) -0.4692 -0.0023 0.0007 0.0001 0.7071 -0.0003 0.5290 -0.0016 64. (0.17152) BD*( 1)Al 3 -Cl 8 ( 88.42%) 0.9403*Al 3 s( 18.82%)p 4.31( 81.18%) -0.4334 0.0179 -0.0054 0.0009 -0.5583 -0.0077 0.7064 0.0314 ( 11.58%) -0.3403*Cl 8 s( 22.01%)p 3.54( 77.99%) -0.4692 -0.0023 0.0007 0.0001 0.7071 -0.0003 -0.5290 0.0016 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)Cl 1 -Al 2 90.0 206.9 -- -- -- 90.0 30.4 3.5 2. BD ( 1)Al 2 -Br 6 90.0 150.9 90.0 148.0 2.9 -- -- -- 3. BD ( 1)Al 2 -Cl 7 47.3 270.0 37.5 269.6 9.8 126.7 89.9 6.0 4. BD ( 1)Al 2 -Cl 8 132.7 270.0 142.5 269.6 9.8 53.3 89.9 6.0 5. BD ( 1)Al 3 -Cl 4 90.0 206.9 90.0 210.4 3.5 -- -- -- 6. BD ( 1)Al 3 -Br 5 90.0 330.9 90.0 328.0 2.9 -- -- -- 7. BD ( 1)Al 3 -Cl 7 47.3 90.0 37.5 89.6 9.8 126.7 269.9 6.0 8. BD ( 1)Al 3 -Cl 8 132.7 90.0 142.5 89.6 9.8 53.3 269.9 6.0 10. LP ( 2)Cl 1 -- -- 90.0 116.5 -- -- -- -- 11. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 296.5 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Br 5 -- -- 90.0 241.2 -- -- -- -- 17. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 2)Br 6 -- -- 90.0 61.2 -- -- -- -- 20. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Cl 7 -- -- 90.0 359.9 -- -- -- -- 23. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 90.0 359.9 -- -- -- -- 59. BD*( 1)Al 2 -Cl 7 47.3 270.0 37.5 269.6 9.8 126.7 89.9 6.0 60. BD*( 1)Al 2 -Cl 8 132.7 270.0 142.5 269.6 9.8 53.3 89.9 6.0 63. BD*( 1)Al 3 -Cl 7 47.3 90.0 37.5 89.6 9.8 126.7 269.9 6.0 64. BD*( 1)Al 3 -Cl 8 132.7 90.0 142.5 89.6 9.8 53.3 269.9 6.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 2 / 58. BD*( 1)Al 2 -Br 6 2.00 0.64 0.032 1. BD ( 1)Cl 1 -Al 2 / 59. BD*( 1)Al 2 -Cl 7 3.06 0.56 0.038 1. BD ( 1)Cl 1 -Al 2 / 60. BD*( 1)Al 2 -Cl 8 3.06 0.56 0.038 2. BD ( 1)Al 2 -Br 6 / 57. BD*( 1)Cl 1 -Al 2 2.93 0.61 0.038 2. BD ( 1)Al 2 -Br 6 / 59. BD*( 1)Al 2 -Cl 7 3.45 0.51 0.039 2. BD ( 1)Al 2 -Br 6 / 60. BD*( 1)Al 2 -Cl 8 3.45 0.51 0.039 3. BD ( 1)Al 2 -Cl 7 / 57. BD*( 1)Cl 1 -Al 2 1.98 0.65 0.032 3. BD ( 1)Al 2 -Cl 7 / 58. BD*( 1)Al 2 -Br 6 1.64 0.63 0.029 3. BD ( 1)Al 2 -Cl 7 / 60. BD*( 1)Al 2 -Cl 8 4.03 0.55 0.044 3. BD ( 1)Al 2 -Cl 7 / 61. BD*( 1)Al 3 -Cl 4 0.55 0.65 0.017 3. BD ( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 3 -Br 5 0.61 0.63 0.018 3. BD ( 1)Al 2 -Cl 7 / 64. BD*( 1)Al 3 -Cl 8 1.69 0.55 0.028 4. BD ( 1)Al 2 -Cl 8 / 57. BD*( 1)Cl 1 -Al 2 1.98 0.65 0.032 4. BD ( 1)Al 2 -Cl 8 / 58. BD*( 1)Al 2 -Br 6 1.64 0.63 0.029 4. BD ( 1)Al 2 -Cl 8 / 59. BD*( 1)Al 2 -Cl 7 4.03 0.55 0.044 4. BD ( 1)Al 2 -Cl 8 / 61. BD*( 1)Al 3 -Cl 4 0.55 0.65 0.017 4. BD ( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 3 -Br 5 0.61 0.63 0.018 4. BD ( 1)Al 2 -Cl 8 / 63. BD*( 1)Al 3 -Cl 7 1.69 0.55 0.028 5. BD ( 1)Al 3 -Cl 4 / 62. BD*( 1)Al 3 -Br 5 2.00 0.64 0.032 5. BD ( 1)Al 3 -Cl 4 / 63. BD*( 1)Al 3 -Cl 7 3.06 0.56 0.038 5. BD ( 1)Al 3 -Cl 4 / 64. BD*( 1)Al 3 -Cl 8 3.06 0.56 0.038 6. BD ( 1)Al 3 -Br 5 / 61. BD*( 1)Al 3 -Cl 4 2.93 0.61 0.038 6. BD ( 1)Al 3 -Br 5 / 63. BD*( 1)Al 3 -Cl 7 3.45 0.51 0.039 6. BD ( 1)Al 3 -Br 5 / 64. BD*( 1)Al 3 -Cl 8 3.45 0.51 0.039 7. BD ( 1)Al 3 -Cl 7 / 57. BD*( 1)Cl 1 -Al 2 0.55 0.65 0.017 7. BD ( 1)Al 3 -Cl 7 / 58. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 7. BD ( 1)Al 3 -Cl 7 / 60. BD*( 1)Al 2 -Cl 8 1.69 0.55 0.028 7. BD ( 1)Al 3 -Cl 7 / 61. BD*( 1)Al 3 -Cl 4 1.98 0.65 0.032 7. BD ( 1)Al 3 -Cl 7 / 62. BD*( 1)Al 3 -Br 5 1.64 0.63 0.029 7. BD ( 1)Al 3 -Cl 7 / 64. BD*( 1)Al 3 -Cl 8 4.03 0.55 0.044 8. BD ( 1)Al 3 -Cl 8 / 57. BD*( 1)Cl 1 -Al 2 0.55 0.65 0.017 8. BD ( 1)Al 3 -Cl 8 / 58. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 8. BD ( 1)Al 3 -Cl 8 / 59. BD*( 1)Al 2 -Cl 7 1.69 0.55 0.028 8. BD ( 1)Al 3 -Cl 8 / 61. BD*( 1)Al 3 -Cl 4 1.98 0.65 0.032 8. BD ( 1)Al 3 -Cl 8 / 62. BD*( 1)Al 3 -Br 5 1.64 0.63 0.029 8. BD ( 1)Al 3 -Cl 8 / 63. BD*( 1)Al 3 -Cl 7 4.03 0.55 0.044 9. LP ( 1)Cl 1 / 29. RY*( 1)Al 2 2.91 0.95 0.047 9. LP ( 1)Cl 1 / 30. RY*( 2)Al 2 1.81 1.00 0.038 9. LP ( 1)Cl 1 / 32. RY*( 4)Al 2 0.65 4.82 0.050 9. LP ( 1)Cl 1 / 58. BD*( 1)Al 2 -Br 6 1.45 0.70 0.029 10. LP ( 2)Cl 1 / 30. RY*( 2)Al 2 0.75 0.69 0.021 10. LP ( 2)Cl 1 / 46. RY*( 2)Br 6 0.56 2.28 0.032 10. LP ( 2)Cl 1 / 48. RY*( 4)Br 6 0.69 14.35 0.091 10. LP ( 2)Cl 1 / 58. BD*( 1)Al 2 -Br 6 7.06 0.39 0.047 10. LP ( 2)Cl 1 / 59. BD*( 1)Al 2 -Cl 7 5.44 0.31 0.038 10. LP ( 2)Cl 1 / 60. BD*( 1)Al 2 -Cl 8 5.44 0.31 0.038 11. LP ( 3)Cl 1 / 59. BD*( 1)Al 2 -Cl 7 7.54 0.31 0.044 11. LP ( 3)Cl 1 / 60. BD*( 1)Al 2 -Cl 8 7.54 0.31 0.044 12. LP ( 1)Cl 4 / 33. RY*( 1)Al 3 2.91 0.95 0.047 12. LP ( 1)Cl 4 / 34. RY*( 2)Al 3 1.81 1.00 0.038 12. LP ( 1)Cl 4 / 36. RY*( 4)Al 3 0.65 4.82 0.050 12. LP ( 1)Cl 4 / 62. BD*( 1)Al 3 -Br 5 1.45 0.70 0.029 13. LP ( 2)Cl 4 / 34. RY*( 2)Al 3 0.75 0.69 0.021 13. LP ( 2)Cl 4 / 42. RY*( 2)Br 5 0.56 2.28 0.032 13. LP ( 2)Cl 4 / 44. RY*( 4)Br 5 0.69 14.35 0.091 13. LP ( 2)Cl 4 / 62. BD*( 1)Al 3 -Br 5 7.06 0.39 0.047 13. LP ( 2)Cl 4 / 63. BD*( 1)Al 3 -Cl 7 5.44 0.31 0.038 13. LP ( 2)Cl 4 / 64. BD*( 1)Al 3 -Cl 8 5.44 0.31 0.038 14. LP ( 3)Cl 4 / 63. BD*( 1)Al 3 -Cl 7 7.54 0.31 0.044 14. LP ( 3)Cl 4 / 64. BD*( 1)Al 3 -Cl 8 7.54 0.31 0.044 15. LP ( 1)Br 5 / 33. RY*( 1)Al 3 4.76 0.95 0.060 15. LP ( 1)Br 5 / 34. RY*( 2)Al 3 1.08 0.99 0.029 15. LP ( 1)Br 5 / 36. RY*( 4)Al 3 0.83 4.82 0.057 15. LP ( 1)Br 5 / 40. RY*( 4)Cl 4 0.53 6.78 0.054 15. LP ( 1)Br 5 / 42. RY*( 2)Br 5 0.71 2.59 0.038 15. LP ( 1)Br 5 / 43. RY*( 3)Br 5 0.55 4.58 0.045 15. LP ( 1)Br 5 / 44. RY*( 4)Br 5 0.96 14.66 0.107 15. LP ( 1)Br 5 / 61. BD*( 1)Al 3 -Cl 4 1.45 0.72 0.029 16. LP ( 2)Br 5 / 32. RY*( 4)Al 2 0.57 4.49 0.046 16. LP ( 2)Br 5 / 34. RY*( 2)Al 3 0.60 0.66 0.018 16. LP ( 2)Br 5 / 40. RY*( 4)Cl 4 0.58 6.45 0.055 16. LP ( 2)Br 5 / 61. BD*( 1)Al 3 -Cl 4 7.28 0.39 0.048 16. LP ( 2)Br 5 / 63. BD*( 1)Al 3 -Cl 7 5.17 0.29 0.035 16. LP ( 2)Br 5 / 64. BD*( 1)Al 3 -Cl 8 5.17 0.29 0.035 17. LP ( 3)Br 5 / 63. BD*( 1)Al 3 -Cl 7 7.17 0.29 0.042 17. LP ( 3)Br 5 / 64. BD*( 1)Al 3 -Cl 8 7.17 0.29 0.042 18. LP ( 1)Br 6 / 28. RY*( 4)Cl 1 0.53 6.78 0.054 18. LP ( 1)Br 6 / 29. RY*( 1)Al 2 4.76 0.95 0.060 18. LP ( 1)Br 6 / 30. RY*( 2)Al 2 1.08 0.99 0.029 18. LP ( 1)Br 6 / 32. RY*( 4)Al 2 0.83 4.82 0.057 18. LP ( 1)Br 6 / 46. RY*( 2)Br 6 0.71 2.59 0.038 18. LP ( 1)Br 6 / 47. RY*( 3)Br 6 0.55 4.58 0.045 18. LP ( 1)Br 6 / 48. RY*( 4)Br 6 0.96 14.66 0.107 18. LP ( 1)Br 6 / 57. BD*( 1)Cl 1 -Al 2 1.45 0.72 0.029 19. LP ( 2)Br 6 / 28. RY*( 4)Cl 1 0.58 6.45 0.055 19. LP ( 2)Br 6 / 30. RY*( 2)Al 2 0.60 0.66 0.018 19. LP ( 2)Br 6 / 36. RY*( 4)Al 3 0.57 4.49 0.046 19. LP ( 2)Br 6 / 57. BD*( 1)Cl 1 -Al 2 7.28 0.39 0.048 19. LP ( 2)Br 6 / 59. BD*( 1)Al 2 -Cl 7 5.17 0.29 0.035 19. LP ( 2)Br 6 / 60. BD*( 1)Al 2 -Cl 8 5.17 0.29 0.035 20. LP ( 3)Br 6 / 59. BD*( 1)Al 2 -Cl 7 7.17 0.29 0.042 20. LP ( 3)Br 6 / 60. BD*( 1)Al 2 -Cl 8 7.17 0.29 0.042 21. LP ( 1)Cl 7 / 31. RY*( 3)Al 2 0.96 0.80 0.025 21. LP ( 1)Cl 7 / 35. RY*( 3)Al 3 0.96 0.80 0.025 22. LP ( 2)Cl 7 / 57. BD*( 1)Cl 1 -Al 2 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 58. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 22. LP ( 2)Cl 7 / 61. BD*( 1)Al 3 -Cl 4 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 62. BD*( 1)Al 3 -Br 5 3.28 0.44 0.034 23. LP ( 1)Cl 8 / 31. RY*( 3)Al 2 0.96 0.80 0.025 23. LP ( 1)Cl 8 / 35. RY*( 3)Al 3 0.96 0.80 0.025 24. LP ( 2)Cl 8 / 57. BD*( 1)Cl 1 -Al 2 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 58. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 24. LP ( 2)Cl 8 / 61. BD*( 1)Al 3 -Cl 4 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 62. BD*( 1)Al 3 -Br 5 3.28 0.44 0.034 59. BD*( 1)Al 2 -Cl 7 / 30. RY*( 2)Al 2 0.64 0.38 0.046 59. BD*( 1)Al 2 -Cl 7 / 32. RY*( 4)Al 2 1.04 4.20 0.202 59. BD*( 1)Al 2 -Cl 7 / 36. RY*( 4)Al 3 0.84 4.20 0.180 59. BD*( 1)Al 2 -Cl 7 / 49. RY*( 1)Cl 7 0.97 1.13 0.101 59. BD*( 1)Al 2 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 59. BD*( 1)Al 2 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 59. BD*( 1)Al 2 -Cl 7 / 58. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 60. BD*( 1)Al 2 -Cl 8 / 30. RY*( 2)Al 2 0.64 0.38 0.046 60. BD*( 1)Al 2 -Cl 8 / 32. RY*( 4)Al 2 1.04 4.20 0.202 60. BD*( 1)Al 2 -Cl 8 / 36. RY*( 4)Al 3 0.84 4.20 0.180 60. BD*( 1)Al 2 -Cl 8 / 53. RY*( 1)Cl 8 0.97 1.13 0.101 60. BD*( 1)Al 2 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 60. BD*( 1)Al 2 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 60. BD*( 1)Al 2 -Cl 8 / 58. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 63. BD*( 1)Al 3 -Cl 7 / 32. RY*( 4)Al 2 0.84 4.20 0.180 63. BD*( 1)Al 3 -Cl 7 / 34. RY*( 2)Al 3 0.64 0.38 0.046 63. BD*( 1)Al 3 -Cl 7 / 36. RY*( 4)Al 3 1.04 4.20 0.202 63. BD*( 1)Al 3 -Cl 7 / 49. RY*( 1)Cl 7 0.97 1.13 0.101 63. BD*( 1)Al 3 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 63. BD*( 1)Al 3 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 63. BD*( 1)Al 3 -Cl 7 / 62. BD*( 1)Al 3 -Br 5 0.63 0.08 0.018 64. BD*( 1)Al 3 -Cl 8 / 32. RY*( 4)Al 2 0.84 4.20 0.180 64. BD*( 1)Al 3 -Cl 8 / 34. RY*( 2)Al 3 0.64 0.38 0.046 64. BD*( 1)Al 3 -Cl 8 / 36. RY*( 4)Al 3 1.04 4.20 0.202 64. BD*( 1)Al 3 -Cl 8 / 53. RY*( 1)Cl 8 0.97 1.13 0.101 64. BD*( 1)Al 3 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 64. BD*( 1)Al 3 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 64. BD*( 1)Al 3 -Cl 8 / 62. BD*( 1)Al 3 -Br 5 0.63 0.08 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 2 1.96644 -0.60074 59(g),60(g),58(g) 2. BD ( 1)Al 2 -Br 6 1.95777 -0.54700 59(g),60(g),57(g) 3. BD ( 1)Al 2 -Cl 7 1.96288 -0.58782 60(g),57(g),64(v),58(g) 62(v),61(v),59(g) 4. BD ( 1)Al 2 -Cl 8 1.96288 -0.58782 59(g),57(g),63(v),58(g) 62(v),61(v),60(g) 5. BD ( 1)Al 3 -Cl 4 1.96644 -0.60074 63(g),64(g),62(g) 6. BD ( 1)Al 3 -Br 5 1.95777 -0.54700 63(g),64(g),61(g) 7. BD ( 1)Al 3 -Cl 7 1.96288 -0.58782 64(g),61(g),60(v),62(g) 58(v),57(v),63(g) 8. BD ( 1)Al 3 -Cl 8 1.96288 -0.58782 63(g),61(g),59(v),62(g) 58(v),57(v),64(g) 9. LP ( 1)Cl 1 1.97937 -0.65870 29(v),30(v),58(v),32(v) 10. LP ( 2)Cl 1 1.93167 -0.34648 58(v),59(v),60(v),30(v) 48(r),46(r) 11. LP ( 3)Cl 1 1.92037 -0.34803 59(v),60(v) 12. LP ( 1)Cl 4 1.97937 -0.65870 33(v),34(v),62(v),36(v) 13. LP ( 2)Cl 4 1.93167 -0.34648 62(v),63(v),64(v),34(v) 44(r),42(r) 14. LP ( 3)Cl 4 1.92037 -0.34803 63(v),64(v) 15. LP ( 1)Br 5 1.97819 -0.65399 33(v),61(v),34(v),44(g) 36(v),42(g),43(g),40(r) 16. LP ( 2)Br 5 1.93004 -0.32479 61(v),63(v),64(v),34(v) 40(r),32(r) 17. LP ( 3)Br 5 1.91992 -0.32656 63(v),64(v) 18. LP ( 1)Br 6 1.97819 -0.65399 29(v),57(v),30(v),48(g) 32(v),46(g),47(g),28(r) 19. LP ( 2)Br 6 1.93004 -0.32479 57(v),59(v),60(v),30(v) 28(r),36(r) 20. LP ( 3)Br 6 1.91992 -0.32656 59(v),60(v) 21. LP ( 1)Cl 7 1.98086 -0.60799 31(v),35(v) 22. LP ( 2)Cl 7 1.95593 -0.39333 57(v),61(v),58(v),62(v) 23. LP ( 1)Cl 8 1.98086 -0.60799 31(v),35(v) 24. LP ( 2)Cl 8 1.95593 -0.39333 57(v),61(v),58(v),62(v) 25. RY*( 1)Cl 1 0.00021 2.11242 26. RY*( 2)Cl 1 0.00007 0.71519 27. RY*( 3)Cl 1 0.00004 0.92254 28. RY*( 4)Cl 1 0.00004 6.12436 29. RY*( 1)Al 2 0.01577 0.29532 30. RY*( 2)Al 2 0.00793 0.34006 31. RY*( 3)Al 2 0.00463 0.19352 32. RY*( 4)Al 2 0.00044 4.16277 33. RY*( 1)Al 3 0.01577 0.29532 34. RY*( 2)Al 3 0.00793 0.34006 35. RY*( 3)Al 3 0.00463 0.19352 36. RY*( 4)Al 3 0.00044 4.16277 37. RY*( 1)Cl 4 0.00021 2.11242 38. RY*( 2)Cl 4 0.00007 0.71519 39. RY*( 3)Cl 4 0.00004 0.92254 40. RY*( 4)Cl 4 0.00004 6.12436 41. RY*( 1)Br 5 0.00015 0.53143 42. RY*( 2)Br 5 0.00013 1.93635 43. RY*( 3)Br 5 0.00007 3.92511 44. RY*( 4)Br 5 0.00002 14.00428 45. RY*( 1)Br 6 0.00015 0.53143 46. RY*( 2)Br 6 0.00013 1.93635 47. RY*( 3)Br 6 0.00007 3.92511 48. RY*( 4)Br 6 0.00002 14.00428 49. RY*( 1)Cl 7 0.00031 1.09781 50. RY*( 2)Cl 7 0.00026 4.61886 51. RY*( 3)Cl 7 0.00011 0.74226 52. RY*( 4)Cl 7 0.00007 3.99117 53. RY*( 1)Cl 8 0.00031 1.09781 54. RY*( 2)Cl 8 0.00026 4.61886 55. RY*( 3)Cl 8 0.00011 0.74226 56. RY*( 4)Cl 8 0.00007 3.99117 57. BD*( 1)Cl 1 -Al 2 0.09444 0.06114 58. BD*( 1)Al 2 -Br 6 0.08596 0.04304 59. BD*( 1)Al 2 -Cl 7 0.17152 -0.03600 60(g),63(g),64(v),50(g) 52(g),32(g),49(g),36(v) 30(g) 60. BD*( 1)Al 2 -Cl 8 0.17152 -0.03600 59(g),64(g),63(v),54(g) 56(g),32(g),53(g),36(v) 30(g) 61. BD*( 1)Al 3 -Cl 4 0.09444 0.06114 62. BD*( 1)Al 3 -Br 5 0.08596 0.04304 63. BD*( 1)Al 3 -Cl 7 0.17152 -0.03600 64(g),59(g),60(v),50(g) 52(g),36(g),49(g),32(v) 34(g) 64. BD*( 1)Al 3 -Cl 8 0.17152 -0.03600 63(g),60(g),59(v),54(g) 56(g),36(g),53(g),32(v) 34(g) ------------------------------- Total Lewis 162.89264 ( 99.3248%) Valence non-Lewis 1.04688 ( 0.6383%) Rydberg non-Lewis 0.06048 ( 0.0369%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.9781 -0.0003 0.0000 0.0000 1.2549 2.4981 Low frequencies --- 17.8636 40.4366 64.5554 Diagonal vibrational polarizability: 63.9547438 143.4859075 60.6872555 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 17.8636 40.4366 64.5553 Red. masses -- 43.8955 46.7287 53.3088 Frc consts -- 0.0083 0.0450 0.1309 IR Inten -- 0.2693 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 -0.47 0.00 0.00 0.00 0.56 -0.33 0.32 0.00 2 13 -0.08 -0.10 0.00 0.00 0.00 0.15 -0.22 0.10 0.00 3 13 -0.08 -0.10 0.00 0.00 0.00 0.15 0.22 -0.10 0.00 4 17 0.11 -0.47 0.00 0.00 0.00 0.56 0.33 -0.32 0.00 5 35 0.14 0.29 0.00 0.00 0.00 -0.37 0.05 -0.47 0.00 6 35 0.14 0.29 0.00 0.00 0.00 -0.37 -0.05 0.47 0.00 7 17 -0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 8 17 -0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.07 4 5 6 AG BG AU Frequencies -- 88.5138 94.0484 102.1819 Red. masses -- 38.6580 36.4043 34.8802 Frc consts -- 0.1784 0.1897 0.2146 IR Inten -- 0.0000 0.0000 11.7759 Atom AN X Y Z X Y Z X Y Z 1 17 0.01 0.60 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 2 13 0.28 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 -0.33 3 13 -0.28 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 -0.33 4 17 -0.01 -0.60 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 -0.20 0.12 0.00 0.00 0.00 -0.13 0.00 0.00 0.14 6 35 0.20 -0.12 0.00 0.00 0.00 0.13 0.00 0.00 0.14 7 17 0.00 0.00 -0.04 -0.64 0.08 0.00 0.00 0.00 -0.46 8 17 0.00 0.00 0.04 0.64 -0.08 0.00 0.00 0.00 -0.46 7 8 9 BU BG BU Frequencies -- 105.9687 138.6679 144.5553 Red. masses -- 37.4636 30.6725 39.1238 Frc consts -- 0.2479 0.3475 0.4817 IR Inten -- 19.7420 0.0000 15.0939 Atom AN X Y Z X Y Z X Y Z 1 17 0.40 -0.30 0.00 0.00 0.00 0.26 0.08 0.28 0.00 2 13 0.08 0.31 0.00 0.00 0.00 -0.56 0.18 0.04 0.00 3 13 0.08 0.31 0.00 0.00 0.00 0.56 0.18 0.04 0.00 4 17 0.40 -0.30 0.00 0.00 0.00 -0.26 0.08 0.28 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 0.16 -0.17 0.00 6 35 -0.18 -0.12 0.00 0.00 0.00 0.09 0.16 -0.17 0.00 7 17 -0.04 0.32 0.00 0.06 0.33 0.00 -0.57 0.07 0.00 8 17 -0.04 0.32 0.00 -0.06 -0.33 0.00 -0.57 0.07 0.00 10 11 12 AG BG BU Frequencies -- 178.2639 220.8232 251.3099 Red. masses -- 36.8433 31.7432 38.0396 Frc consts -- 0.6898 0.9120 1.4155 IR Inten -- 0.0000 0.0000 43.5393 Atom AN X Y Z X Y Z X Y Z 1 17 -0.42 -0.09 0.00 0.00 0.00 0.05 -0.34 -0.20 0.00 2 13 -0.15 -0.39 0.00 0.00 0.00 0.45 -0.16 -0.12 0.00 3 13 0.15 0.39 0.00 0.00 0.00 -0.45 -0.16 -0.12 0.00 4 17 0.42 0.09 0.00 0.00 0.00 -0.05 -0.34 -0.20 0.00 5 35 -0.22 0.06 0.00 0.00 0.00 -0.02 0.18 -0.10 0.00 6 35 0.22 -0.06 0.00 0.00 0.00 0.02 0.18 -0.10 0.00 7 17 0.00 0.00 0.29 0.00 0.54 0.00 0.05 0.51 0.00 8 17 0.00 0.00 -0.29 0.00 -0.54 0.00 0.05 0.51 0.00 13 14 15 AG AU BU Frequencies -- 271.8775 346.5940 389.3311 Red. masses -- 36.7508 29.3174 30.3742 Frc consts -- 1.6005 2.0750 2.7126 IR Inten -- 0.0000 135.4137 439.2514 Atom AN X Y Z X Y Z X Y Z 1 17 0.22 0.14 0.00 0.00 0.00 -0.04 -0.16 -0.10 0.00 2 13 0.12 -0.04 0.00 0.00 0.00 0.60 -0.18 0.61 0.00 3 13 -0.12 0.04 0.00 0.00 0.00 0.60 -0.18 0.61 0.00 4 17 -0.22 -0.14 0.00 0.00 0.00 -0.04 -0.16 -0.10 0.00 5 35 0.13 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 6 35 -0.13 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 432.6346 533.9681 543.3864 Red. masses -- 29.4896 29.4076 29.3140 Frc consts -- 3.2521 4.9402 5.0997 IR Inten -- 0.0000 0.0000 235.2250 Atom AN X Y Z X Y Z X Y Z 1 17 -0.09 -0.07 0.00 0.31 0.16 0.00 -0.30 -0.14 0.00 2 13 -0.23 0.62 0.00 -0.59 -0.16 0.00 0.61 0.10 0.00 3 13 0.23 -0.62 0.00 0.59 0.16 0.00 0.61 0.10 0.00 4 17 0.09 0.07 0.00 -0.31 -0.16 0.00 -0.30 -0.14 0.00 5 35 -0.11 0.07 0.00 -0.06 0.03 0.00 -0.07 0.03 0.00 6 35 0.11 -0.07 0.00 0.06 -0.03 0.00 -0.07 0.03 0.00 7 17 0.00 0.00 0.18 0.00 0.00 -0.03 -0.02 -0.01 0.00 8 17 0.00 0.00 -0.18 0.00 0.00 0.03 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3130.849558815.14517********** X -0.38233 0.92403 0.00000 Y 0.92403 0.38233 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02766 0.00983 0.00817 Rotational constants (GHZ): 0.57644 0.20473 0.17027 Zero-point vibrational energy 23715.8 (Joules/Mol) 5.66822 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.70 58.18 92.88 127.35 135.31 (Kelvin) 147.02 152.47 199.51 207.98 256.48 317.71 361.58 391.17 498.67 560.16 622.46 768.26 781.81 Zero-point correction= 0.009033 (Hartree/Particle) Thermal correction to Energy= 0.022126 Thermal correction to Enthalpy= 0.023070 Thermal correction to Gibbs Free Energy= -0.035797 Sum of electronic and zero-point Energies= -90.463847 Sum of electronic and thermal Energies= -90.450754 Sum of electronic and thermal Enthalpies= -90.449810 Sum of electronic and thermal Free Energies= -90.508676 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.884 37.493 123.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.658 Vibrational 12.107 31.531 47.770 Vibration 1 0.593 1.986 6.859 Vibration 2 0.594 1.981 5.238 Vibration 3 0.597 1.971 4.313 Vibration 4 0.601 1.957 3.693 Vibration 5 0.603 1.953 3.574 Vibration 6 0.604 1.947 3.412 Vibration 7 0.605 1.944 3.341 Vibration 8 0.614 1.915 2.822 Vibration 9 0.616 1.909 2.743 Vibration 10 0.629 1.869 2.347 Vibration 11 0.648 1.809 1.952 Vibration 12 0.663 1.761 1.721 Vibration 13 0.675 1.725 1.584 Vibration 14 0.725 1.582 1.182 Vibration 15 0.757 1.493 1.003 Vibration 16 0.794 1.399 0.850 Vibration 17 0.889 1.175 0.578 Vibration 18 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.291896D+17 16.465228 37.912588 Total V=0 0.416927D+21 20.620060 47.479442 Vib (Bot) 0.367845D+02 1.565665 3.605076 Vib (Bot) 1 0.115968D+02 1.064339 2.450730 Vib (Bot) 2 0.511656D+01 0.708978 1.632483 Vib (Bot) 3 0.319709D+01 0.504755 1.162241 Vib (Bot) 4 0.232346D+01 0.366135 0.843056 Vib (Bot) 5 0.218459D+01 0.339370 0.781428 Vib (Bot) 6 0.200760D+01 0.302677 0.696940 Vib (Bot) 7 0.193438D+01 0.286543 0.659789 Vib (Bot) 8 0.146687D+01 0.166393 0.383134 Vib (Bot) 9 0.140487D+01 0.147638 0.339948 Vib (Bot) 10 0.112738D+01 0.052069 0.119893 Vib (Bot) 11 0.895447D+00 -0.047960 -0.110432 Vib (Bot) 12 0.776135D+00 -0.110063 -0.253429 Vib (Bot) 13 0.710158D+00 -0.148645 -0.342267 Vib (Bot) 14 0.533495D+00 -0.272870 -0.628306 Vib (Bot) 15 0.461348D+00 -0.335972 -0.773603 Vib (Bot) 16 0.401910D+00 -0.395871 -0.911528 Vib (Bot) 17 0.298402D+00 -0.525198 -1.209313 Vib (Bot) 18 0.290635D+00 -0.536652 -1.235687 Vib (V=0) 0.525408D+06 5.720496 13.171930 Vib (V=0) 1 0.121076D+02 1.083057 2.493832 Vib (V=0) 2 0.564094D+01 0.751351 1.730050 Vib (V=0) 3 0.373595D+01 0.572401 1.318003 Vib (V=0) 4 0.287665D+01 0.458887 1.056625 Vib (V=0) 5 0.274108D+01 0.437921 1.008351 Vib (V=0) 6 0.256893D+01 0.409752 0.943488 Vib (V=0) 7 0.249796D+01 0.397585 0.915474 Vib (V=0) 8 0.204975D+01 0.311701 0.717717 Vib (V=0) 9 0.199120D+01 0.299115 0.688737 Vib (V=0) 10 0.173328D+01 0.238869 0.550015 Vib (V=0) 11 0.152559D+01 0.183436 0.422378 Vib (V=0) 12 0.142325D+01 0.153280 0.352941 Vib (V=0) 13 0.136852D+01 0.136251 0.313729 Vib (V=0) 14 0.123117D+01 0.090320 0.207969 Vib (V=0) 15 0.118032D+01 0.072001 0.165790 Vib (V=0) 16 0.114151D+01 0.057479 0.132350 Vib (V=0) 17 0.108227D+01 0.034337 0.079065 Vib (V=0) 18 0.107833D+01 0.032753 0.075416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.306123D+07 6.485896 14.934327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000027673 0.000008891 0.000000000 2 13 -0.000013350 0.000028937 0.000000000 3 13 0.000013350 -0.000028937 0.000000000 4 17 -0.000027673 -0.000008891 0.000000000 5 35 0.000000302 0.000003153 0.000000000 6 35 -0.000000302 -0.000003153 0.000000000 7 17 0.000000000 0.000000000 0.000039041 8 17 0.000000000 0.000000000 -0.000039041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039041 RMS 0.000016819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00058 0.00328 0.00882 0.01204 0.01275 Eigenvalues --- 0.01473 0.01756 0.02279 0.03170 0.04704 Eigenvalues --- 0.05990 0.09548 0.10895 0.13283 0.19711 Eigenvalues --- 0.23516 0.32999 0.33773 Angle between quadratic step and forces= 50.62 degrees. ClnCor: largest displacement from symmetrization is 1.38D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.08D-28 for atom 7. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000000 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.67360 0.00003 0.00000 0.00047 0.00046 3.67405 Y1 5.22701 0.00001 0.00000 0.00019 0.00021 5.22722 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00001 0.00000 0.00028 0.00027 0.00027 Y2 3.36206 0.00003 0.00000 0.00023 0.00023 3.36229 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00001 0.00000 -0.00028 -0.00027 -0.00027 Y3 -3.36206 -0.00003 0.00000 -0.00023 -0.00023 -3.36229 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.67360 -0.00003 0.00000 -0.00047 -0.00046 -3.67405 Y4 -5.22701 -0.00001 0.00000 -0.00019 -0.00021 -5.22722 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.85404 0.00000 0.00000 0.00011 0.00013 3.85417 Y5 -5.50888 0.00000 0.00000 0.00045 0.00047 -5.50841 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.85404 0.00000 0.00000 -0.00011 -0.00013 -3.85417 Y6 5.50888 0.00000 0.00000 -0.00045 -0.00047 5.50841 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.10317 0.00004 0.00000 0.00030 0.00030 3.10347 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.10317 -0.00004 0.00000 -0.00030 -0.00030 -3.10347 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.057974D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-120|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|ARD16|17- May-2018|0||# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||Tra ns-opt||0,1|Cl,1.943984,2.766015,0.|Al,0.,1.779124,0.|Al,0.,-1.779124, 0.|Cl,-1.943984,-2.766015,0.|Br,2.039471,-2.915172,0.|Br,-2.039471,2.9 15172,0.|Cl,0.,0.,1.642125|Cl,0.,0.,-1.642125||Version=EM64W-G09RevD.0 1|State=1-AG|HF=-90.4728796|RMSD=5.157e-009|RMSF=1.682e-005|ZeroPoint= 0.0090329|Thermal=0.0221256|Dipole=0.,0.,0.|DipoleDeriv=-0.6570615,-0. 1585046,0.,-0.0676324,-0.5616713,0.,0.,0.,-0.3697834,1.7189313,-0.0882 592,0.,-0.1366133,2.2934813,0.,0.,0.,1.2710687,1.7189313,-0.0882592,0. ,-0.1366133,2.2934812,0.,0.,0.,1.2710687,-0.6570615,-0.1585046,0.,-0.0 676324,-0.5616713,0.,0.,0.,-0.3697834,-0.5974608,0.2085522,0.,0.131214 1,-0.4932346,0.,0.,0.,-0.291786,-0.5974608,0.2085522,0.,0.1312141,-0.4 932346,0.,0.,0.,-0.291786,-0.464409,0.0382116,0.,0.0730316,-1.2385754, 0.,0.,0.,-0.6094992,-0.464409,0.0382116,0.,0.0730316,-1.2385754,0.,0., 0.,-0.6094992|Polar=123.2698222,-11.8097657,121.0600004,0.,0.,63.58183 4|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.11587586,0.05508472, 0.03617632,0.,0.,0.00583638,-0.11134701,-0.05153092,0.,0.21354956,-0.0 4981477,-0.03238276,0.,0.00538878,0.13328259,0.,0.,-0.00696868,0.,0.,0 .05513988,-0.00149111,0.00029029,0.,0.00735479,0.00026798,0.,0.2135495 6,0.00187100,0.00258257,0.,0.00026798,-0.02407223,0.,0.00538878,0.1332 8259,0.,0.,-0.00331741,0.,0.,0.02690251,0.,0.,0.05513988,0.00006916,-0 .00036118,0.,-0.00149111,0.00187100,0.,-0.11134701,-0.04981477,0.,0.11 587586,-0.00036118,-0.00039679,0.,0.00029029,0.00258257,0.,-0.05153092 ,-0.03238276,0.,0.05508472,0.03617632,0.,0.,0.00045795,0.,0.,-0.003317 41,0.,0.,-0.00696868,0.,0.,0.00583638,0.00057157,0.00021175,0.,-0.0013 6772,-0.00192099,0.,-0.08954892,0.04381960,0.,-0.00363695,0.00280106,0 .,0.09416143,-0.00022219,-0.00040248,0.,-0.00007748,0.00245245,0.,0.04 579262,-0.03060941,0.,-0.00259087,0.00073564,0.,-0.04915971,0.03461424 ,0.,0.,0.00037134,0.,0.,-0.00294060,0.,0.,-0.00626158,0.,0.,0.00218958 ,0.,0.,0.00506861,-0.00363695,0.00280106,0.,-0.08954892,0.04381960,0., -0.00136772,-0.00192099,0.,0.00057157,0.00021175,0.,0.00004004,0.00030 527,0.,0.09416143,-0.00259087,0.00073564,0.,0.04579262,-0.03060941,0., -0.00007748,0.00245245,0.,-0.00022219,-0.00040248,0.,0.00030527,-0.000 38886,0.,-0.04915971,0.03461424,0.,0.,0.00218958,0.,0.,-0.00626158,0., 0.,-0.00294060,0.,0.,0.00037134,0.,0.,0.00036779,0.,0.,0.00506861,-0.0 0002076,-0.00324786,0.00207990,-0.00857479,0.00019421,-0.00012276,-0.0 0857479,0.00019421,0.00012276,-0.00002076,-0.00324786,-0.00207990,-0.0 0010972,0.00297618,0.00186201,-0.00010972,0.00297618,-0.00186201,0.013 47309,-0.00198335,-0.00315625,0.00418599,-0.00006563,-0.02562661,0.009 22559,-0.00006563,-0.02562661,-0.00922559,-0.00198335,-0.00315625,-0.0 0418599,0.00197151,-0.00320079,-0.00392482,0.00197151,-0.00320079,0.00 392482,0.00016353,0.05601830,-0.00034513,0.00128487,0.00071542,0.00005 701,0.02167877,-0.03127706,-0.00005701,-0.02167877,-0.03127706,0.00034 513,-0.00128487,0.00071542,-0.00033548,-0.00115709,0.00060242,0.000335 48,0.00115709,0.00060242,0.,0.,0.07996175,-0.00002076,-0.00324786,-0.0 0207990,-0.00857479,0.00019421,0.00012276,-0.00857479,0.00019421,-0.00 012276,-0.00002076,-0.00324786,0.00207990,-0.00010972,0.00297618,-0.00 186201,-0.00010972,0.00297618,0.00186201,0.00393746,-0.00000860,0.,0.0 1347309,-0.00198335,-0.00315625,-0.00418600,-0.00006563,-0.02562661,-0 .00922559,-0.00006563,-0.02562660,0.00922559,-0.00198335,-0.00315625,0 .00418599,0.00197151,-0.00320079,0.00392482,0.00197151,-0.00320079,-0. 00392482,-0.00000860,0.00794899,0.,0.00016353,0.05601830,0.00034513,-0 .00128487,0.00071542,-0.00005701,-0.02167877,-0.03127706,0.00005701,0. 02167877,-0.03127706,-0.00034513,0.00128487,0.00071542,0.00033548,0.00 115709,0.00060242,-0.00033549,-0.00115709,0.00060242,0.,0.,-0.02004331 ,0.,0.,0.07996175||-0.00002767,-0.00000889,0.,0.00001335,-0.00002894,0 .,-0.00001335,0.00002894,0.,0.00002767,0.00000889,0.,-0.00000030,-0.00 000315,0.,0.00000030,0.00000315,0.,0.,0.,-0.00003904,0.,0.,0.00003904| ||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 14:09:05 2018.