Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4700. 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 21-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_4\HC_AL2BR2CL4_ISO4_OPT2 _molecular_orbital.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; -------------------------------------- AL2BR2CL4 ISO4 OPT2 molecular orbitals -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62264 0. Al 0. -1.62264 0. Cl 0. 0. 1.62729 Cl 0. 0. -1.62729 Cl -1.83602 2.62911 0. Cl 1.83602 -2.62911 0. Br 1.97427 2.75232 0. Br -1.97427 -2.75232 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622645 0.000000 2 13 0 0.000000 -1.622645 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245289 0.000000 3 Cl 2.298055 2.298055 0.000000 4 Cl 2.298055 2.298055 3.254587 0.000000 5 Cl 2.093782 4.631238 3.596005 3.596005 0.000000 6 Cl 4.631238 2.093782 3.596005 3.596005 6.413477 7 Br 2.274627 4.799800 3.757807 3.757807 3.812281 8 Br 4.799800 2.274627 3.757807 3.757807 5.383207 6 7 8 6 Cl 0.000000 7 Br 5.383207 0.000000 8 Br 3.812281 6.774373 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622645 0.000000 2 13 0 0.000000 -1.622645 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238640 0.2263783 0.1891296 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9770816332 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. 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= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628814 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53721-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52757 -9.52751 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41237 -0.40893 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06384 -0.04768 -0.03206 0.01409 0.01976 Alpha virt. eigenvalues -- 0.02806 0.03040 0.05054 0.08433 0.11545 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15184 0.16961 0.18325 Alpha virt. eigenvalues -- 0.19613 0.27901 0.32944 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37258 0.37423 0.37831 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52520 0.53268 0.53315 0.53585 Alpha virt. eigenvalues -- 0.54343 0.55201 0.55380 0.58850 0.61791 Alpha virt. eigenvalues -- 0.61940 0.63477 0.63954 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68881 0.74325 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84683 0.84805 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96897 0.97993 1.05161 1.06568 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25526 1.25848 19.29764 19.40993 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59183-101.59181-101.53721-101.53721 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 0.00003 0.00777 3 2PX 0.00000 0.00000 0.00001 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2PZ 0.00000 0.00000 0.00000 0.00000 2.11783 96 3S 0.00105 -0.16597 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.09438 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.10549 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10920 100 4S 0.00273 -0.07809 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01124 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01461 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01622 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00001 0.00004 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.15286 97 3PX 0.00000 0.88432 98 3PY 0.00000 0.00000 0.97807 99 3PZ 0.00000 0.00000 0.00000 1.00517 100 4S 0.40527 0.00000 0.00000 0.00000 0.24043 101 4PX 0.00000 0.22202 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.29302 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.33241 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00001 -0.00009 0.00000 0.00000 0.00016 119 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00017 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX -0.00028 -0.00250 -0.00002 0.00000 -0.00147 123 4PY 0.00000 0.00001 -0.00006 0.00000 0.00010 124 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 101 102 103 104 105 101 4PX 0.15111 102 4PY 0.00000 0.23112 103 4PZ 0.00000 0.00000 0.28446 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00089 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S -0.00003 0.00000 0.00000 0.00000 0.00000 118 2S -0.00063 -0.00003 0.00000 0.00000 0.00000 119 3PX -0.00148 -0.00002 0.00000 0.00000 0.00000 120 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 122 4PX -0.00881 -0.00014 0.00000 0.00001 0.00000 123 4PY 0.00015 -0.00053 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00030 107 5D+2 0.00000 0.00137 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31593 1.17565 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.49943 112 3PY 0.00000 0.55840 113 3PZ 0.00000 0.00000 0.57944 114 4PX 0.26229 0.00000 0.00000 0.30456 115 4PY 0.00000 0.32878 0.00000 0.00000 0.42313 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50416 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31593 1.17565 119 3PX 0.00000 0.00000 0.00000 0.49943 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55840 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26229 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32878 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57944 122 4PX 0.00000 0.30456 123 4PY 0.00000 0.00000 0.42313 124 4PZ 0.36697 0.00000 0.00000 0.50416 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98714 6 3S 0.83721 7 3PX 0.52315 8 3PY 0.42343 9 3PZ 0.33158 10 4S -0.06845 11 4PX 0.01136 12 4PY 0.08754 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.04666 16 5D-1 0.07783 17 5D+2 0.08288 18 5D-2 0.08688 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83721 25 3PX 0.52315 26 3PY 0.42343 27 3PZ 0.33158 28 4S -0.06845 29 4PX 0.01136 30 4PY 0.08754 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.04666 34 5D-1 0.07783 35 5D+2 0.08288 36 5D-2 0.08688 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99194 40 2PY 1.99001 41 2PZ 1.99077 42 3S 1.41453 43 3PX 1.30683 44 3PY 1.16866 45 3PZ 1.20444 46 4S 0.52858 47 4PX 0.62371 48 4PY 0.44900 49 4PZ 0.47990 50 5D 0 0.00321 51 5D+1 0.00168 52 5D-1 0.00714 53 5D+2 0.00099 54 5D-2 0.00073 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99194 58 2PY 1.99001 59 2PZ 1.99077 60 3S 1.41453 61 3PX 1.30683 62 3PY 1.16866 63 3PZ 1.20444 64 4S 0.52858 65 4PX 0.62371 66 4PY 0.44900 67 4PZ 0.47990 68 5D 0 0.00321 69 5D+1 0.00168 70 5D-1 0.00714 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99034 76 2PY 1.99117 77 2PZ 1.99163 78 3S 1.40946 79 3PX 1.15068 80 3PY 1.23369 81 3PZ 1.25880 82 4S 0.52489 83 4PX 0.43322 84 4PY 0.55684 85 4PZ 0.63513 86 5D 0 0.00176 87 5D+1 0.00159 88 5D-1 0.00057 89 5D+2 0.00306 90 5D-2 0.00443 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99034 94 2PY 1.99117 95 2PZ 1.99163 96 3S 1.40946 97 3PX 1.15068 98 3PY 1.23369 99 3PZ 1.25880 100 4S 0.52489 101 4PX 0.43322 102 4PY 0.55684 103 4PZ 0.63513 104 5D 0 0.00176 105 5D+1 0.00159 106 5D-1 0.00057 107 5D+2 0.00306 108 5D-2 0.00443 109 7 Br 1S 0.48107 110 2S 1.47917 111 3PX 0.86283 112 3PY 0.93837 113 3PZ 0.96787 114 4PX 0.67939 115 4PY 0.82352 116 4PZ 0.91758 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.86283 120 3PY 0.93837 121 3PZ 0.96787 122 4PX 0.67939 123 4PY 0.82352 124 4PZ 0.91758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291166 -0.044159 0.199180 0.199180 0.419901 -0.004643 2 Al -0.044159 11.291166 0.199180 0.199180 -0.004643 0.419901 3 Cl 0.199180 0.199180 16.883674 -0.050035 -0.018522 -0.018522 4 Cl 0.199180 0.199180 -0.050035 16.883674 -0.018522 -0.018522 5 Cl 0.419901 -0.004643 -0.018522 -0.018522 16.823068 -0.000003 6 Cl -0.004643 0.419901 -0.018522 -0.018522 -0.000003 16.823068 7 Br 0.448369 -0.001694 -0.017994 -0.017994 -0.017329 0.000002 8 Br -0.001694 0.448369 -0.017994 -0.017994 0.000002 -0.017329 7 8 1 Al 0.448369 -0.001694 2 Al -0.001694 0.448369 3 Cl -0.017994 -0.017994 4 Cl -0.017994 -0.017994 5 Cl -0.017329 0.000002 6 Cl 0.000002 -0.017329 7 Br 6.756425 -0.000003 8 Br -0.000003 6.756425 Mulliken charges: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158967 4 Cl -0.158967 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158967 4 Cl -0.158967 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 Electronic spatial extent (au): = 2636.7739 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= -114.6712 YY= -116.8690 ZZ= -102.9042 XY= -0.5832 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1897 YY= -5.3875 ZZ= 8.5773 XY= -0.5832 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= -1362.4802 YYYY= -3095.5036 ZZZZ= -521.3693 XXXY= -130.7459 XXXZ= 0.0000 YYYX= -137.6286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5475 XXZZ= -322.3026 YYZZ= -572.4240 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7172 N-N= 8.239770816332D+02 E-N=-7.231382356488D+03 KE= 2.329924770010D+03 Symmetry AG KE= 1.006872260040D+03 Symmetry BG KE= 1.577374677724D+02 Symmetry AU KE= 4.362805443113D+02 Symmetry BU KE= 7.290344978860D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591835 137.057718 2 (AU)--O -101.591813 137.060765 3 (AG)--O -101.537214 137.060069 4 (BU)--O -101.537208 137.061016 5 (AG)--O -56.163466 79.221813 6 (BU)--O -56.163448 79.224134 7 (AG)--O -9.527566 21.697821 8 (AU)--O -9.527509 21.705345 9 (AG)--O -9.470981 21.704211 10 (BU)--O -9.470961 21.706696 11 (BU)--O -7.285538 20.529862 12 (BG)--O -7.285523 20.532899 13 (AU)--O -7.284657 20.537373 14 (AG)--O -7.284650 20.540015 15 (BU)--O -7.281229 20.542522 16 (BG)--O -7.281198 20.547698 17 (BU)--O -7.230598 20.535281 18 (AG)--O -7.230596 20.535499 19 (BG)--O -7.225936 20.546425 20 (AU)--O -7.225933 20.546830 21 (BU)--O -7.225723 20.544104 22 (AG)--O -7.225714 20.545560 23 (AG)--O -4.251308 10.834691 24 (BU)--O -4.251293 10.838066 25 (BG)--O -2.805296 9.814141 26 (AU)--O -2.805294 9.814068 27 (AG)--O -2.804506 9.805532 28 (BU)--O -2.804474 9.805799 29 (AG)--O -2.802797 9.804085 30 (BU)--O -2.802787 9.805581 31 (AG)--O -0.910682 2.878615 32 (AU)--O -0.887778 3.150181 33 (BU)--O -0.837276 3.022739 34 (AG)--O -0.835535 3.070308 35 (BU)--O -0.780317 0.524496 36 (AG)--O -0.779308 0.532369 37 (BU)--O -0.511240 1.854250 38 (AG)--O -0.508476 2.054076 39 (BG)--O -0.463946 2.082266 40 (BU)--O -0.433520 1.941580 41 (AG)--O -0.429976 1.975807 42 (AU)--O -0.412374 2.468844 43 (BU)--O -0.408926 2.056187 44 (BG)--O -0.401422 2.255206 45 (AG)--O -0.388601 1.284516 46 (BU)--O -0.371794 1.568500 47 (AU)--O -0.356634 2.125238 48 (AG)--O -0.352717 1.983163 49 (BU)--O -0.349317 2.056066 50 (BG)--O -0.348234 2.295494 51 (AU)--O -0.325843 0.731628 52 (BG)--O -0.320536 0.794603 53 (AG)--O -0.320367 0.850265 54 (BU)--O -0.318457 0.900370 55 (AG)--V -0.063840 1.934956 56 (BU)--V -0.047676 2.318688 57 (AU)--V -0.032064 1.323834 58 (BU)--V 0.014087 1.011551 59 (AG)--V 0.019760 1.489630 60 (BG)--V 0.028056 1.484256 61 (BU)--V 0.030398 1.265928 62 (AG)--V 0.050539 1.090203 63 (AG)--V 0.084328 1.049411 64 (BG)--V 0.115446 1.120855 65 (BU)--V 0.132446 1.262500 66 (AU)--V 0.146191 1.227098 67 (BU)--V 0.151838 1.472562 68 (AG)--V 0.169612 1.451321 69 (AG)--V 0.183249 1.456171 70 (BU)--V 0.196133 0.994678 71 (AG)--V 0.279009 1.479805 72 (BU)--V 0.329435 1.758103 73 (BG)--V 0.330180 2.238523 74 (AG)--V 0.332459 1.668619 75 (AU)--V 0.336741 1.487694 76 (AG)--V 0.351949 1.518535 77 (BU)--V 0.372576 1.271996 78 (BG)--V 0.374228 1.341063 79 (AU)--V 0.378312 2.008438 80 (AG)--V 0.412333 2.011216 81 (BU)--V 0.433748 1.718761 82 (BG)--V 0.441348 1.611897 83 (AU)--V 0.474237 2.240897 84 (BU)--V 0.478731 2.156027 85 (AG)--V 0.493694 2.500946 86 (AG)--V 0.525197 1.691331 87 (AU)--V 0.532684 2.205918 88 (BG)--V 0.533148 2.741389 89 (BU)--V 0.535845 1.855860 90 (BU)--V 0.543432 2.415550 91 (AU)--V 0.552009 2.535738 92 (BG)--V 0.553801 2.901575 93 (BG)--V 0.588497 1.640392 94 (AG)--V 0.617914 2.013513 95 (AU)--V 0.619396 2.106343 96 (BU)--V 0.634772 3.015568 97 (BU)--V 0.639537 2.284326 98 (AG)--V 0.645672 2.180131 99 (BU)--V 0.646777 1.888293 100 (AG)--V 0.670483 3.288381 101 (BU)--V 0.688811 2.781052 102 (AG)--V 0.743247 2.605640 103 (AU)--V 0.798337 2.667766 104 (BG)--V 0.805417 2.650504 105 (AU)--V 0.818522 2.694609 106 (AG)--V 0.844573 2.686175 107 (AG)--V 0.846834 2.637741 108 (BU)--V 0.848054 2.657050 109 (AU)--V 0.854991 2.642706 110 (BG)--V 0.856535 2.640630 111 (BU)--V 0.867363 2.667384 112 (AG)--V 0.898147 2.660198 113 (BG)--V 0.950958 2.669275 114 (AU)--V 0.954685 2.688926 115 (AG)--V 0.968972 2.734188 116 (BU)--V 0.979929 2.694593 117 (BU)--V 1.051609 3.076434 118 (AG)--V 1.065680 3.292102 119 (AU)--V 1.092033 2.864115 120 (BG)--V 1.144679 2.931249 121 (AG)--V 1.255263 3.174450 122 (BU)--V 1.258480 3.168057 123 (BU)--V 19.297640 4.376297 124 (AG)--V 19.409927 4.380300 Total kinetic energy from orbitals= 2.329924770010D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: AL2BR2CL4 ISO4 OPT2 molecular orbitals Storage needed: 46708 in NPA, 61958 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60921 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63383 -0.22833 4 Al 1 S Ryd( 4S) 0.00112 0.18500 5 Al 1 px Cor( 2p) 1.99996 -2.79909 6 Al 1 px Val( 3p) 0.35502 -0.00059 7 Al 1 px Ryd( 4p) 0.00947 0.22875 8 Al 1 py Cor( 2p) 1.99992 -2.80163 9 Al 1 py Val( 3p) 0.32235 -0.04334 10 Al 1 py Ryd( 4p) 0.00577 0.18242 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29873 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50969 15 Al 1 dxz Ryd( 3d) 0.00822 0.40553 16 Al 1 dyz Ryd( 3d) 0.01119 0.50175 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46992 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46662 19 Al 2 S Cor( 1S) 2.00000 -55.60921 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63383 -0.22833 22 Al 2 S Ryd( 4S) 0.00112 0.18500 23 Al 2 px Cor( 2p) 1.99996 -2.79909 24 Al 2 px Val( 3p) 0.35502 -0.00059 25 Al 2 px Ryd( 4p) 0.00947 0.22875 26 Al 2 py Cor( 2p) 1.99992 -2.80163 27 Al 2 py Val( 3p) 0.32235 -0.04334 28 Al 2 py Ryd( 4p) 0.00577 0.18242 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29873 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50969 33 Al 2 dxz Ryd( 3d) 0.00822 0.40553 34 Al 2 dyz Ryd( 3d) 0.01119 0.50175 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46992 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Cl 3 S Cor( 1S) 2.00000 -100.72241 38 Cl 3 S Cor( 2S) 1.99979 -10.05676 39 Cl 3 S Val( 3S) 1.86629 -1.13331 40 Cl 3 S Ryd( 4S) 0.00065 0.70260 41 Cl 3 px Cor( 2p) 1.99999 -7.27666 42 Cl 3 px Val( 3p) 1.95176 -0.39690 43 Cl 3 px Ryd( 4p) 0.00011 0.51185 44 Cl 3 py Cor( 2p) 1.99994 -7.28057 45 Cl 3 py Val( 3p) 1.76405 -0.41550 46 Cl 3 py Ryd( 4p) 0.00017 0.64056 47 Cl 3 pz Cor( 2p) 1.99997 -7.27990 48 Cl 3 pz Val( 3p) 1.84077 -0.42394 49 Cl 3 pz Ryd( 4p) 0.00024 0.52240 50 Cl 3 dxy Ryd( 3d) 0.00028 0.80967 51 Cl 3 dxz Ryd( 3d) 0.00120 0.80845 52 Cl 3 dyz Ryd( 3d) 0.00347 0.96159 53 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86048 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83366 55 Cl 4 S Cor( 1S) 2.00000 -100.72241 56 Cl 4 S Cor( 2S) 1.99979 -10.05676 57 Cl 4 S Val( 3S) 1.86629 -1.13331 58 Cl 4 S Ryd( 4S) 0.00065 0.70260 59 Cl 4 px Cor( 2p) 1.99999 -7.27666 60 Cl 4 px Val( 3p) 1.95176 -0.39690 61 Cl 4 px Ryd( 4p) 0.00011 0.51185 62 Cl 4 py Cor( 2p) 1.99994 -7.28057 63 Cl 4 py Val( 3p) 1.76405 -0.41550 64 Cl 4 py Ryd( 4p) 0.00017 0.64056 65 Cl 4 pz Cor( 2p) 1.99997 -7.27990 66 Cl 4 pz Val( 3p) 1.84077 -0.42394 67 Cl 4 pz Ryd( 4p) 0.00024 0.52240 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80967 69 Cl 4 dxz Ryd( 3d) 0.00120 0.80845 70 Cl 4 dyz Ryd( 3d) 0.00347 0.96159 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86048 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83366 73 Cl 5 S Cor( 1S) 2.00000 -100.87473 74 Cl 5 S Cor( 2S) 1.99977 -9.78036 75 Cl 5 S Val( 3S) 1.88587 -1.09761 76 Cl 5 S Ryd( 4S) 0.00018 0.68560 77 Cl 5 px Cor( 2p) 1.99995 -7.22522 78 Cl 5 px Val( 3p) 1.78599 -0.36854 79 Cl 5 px Ryd( 4p) 0.00113 0.49295 80 Cl 5 py Cor( 2p) 1.99997 -7.22288 81 Cl 5 py Val( 3p) 1.88522 -0.34926 82 Cl 5 py Ryd( 4p) 0.00044 0.55283 83 Cl 5 pz Cor( 2p) 1.99999 -7.22206 84 Cl 5 pz Val( 3p) 1.92295 -0.34330 85 Cl 5 pz Ryd( 4p) 0.00035 0.50876 86 Cl 5 dxy Ryd( 3d) 0.00221 0.97730 87 Cl 5 dxz Ryd( 3d) 0.00098 0.87874 88 Cl 5 dyz Ryd( 3d) 0.00032 0.85918 89 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92660 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.87473 92 Cl 6 S Cor( 2S) 1.99977 -9.78036 93 Cl 6 S Val( 3S) 1.88587 -1.09761 94 Cl 6 S Ryd( 4S) 0.00018 0.68560 95 Cl 6 px Cor( 2p) 1.99995 -7.22522 96 Cl 6 px Val( 3p) 1.78599 -0.36854 97 Cl 6 px Ryd( 4p) 0.00113 0.49295 98 Cl 6 py Cor( 2p) 1.99997 -7.22288 99 Cl 6 py Val( 3p) 1.88522 -0.34926 100 Cl 6 py Ryd( 4p) 0.00044 0.55283 101 Cl 6 pz Cor( 2p) 1.99999 -7.22206 102 Cl 6 pz Val( 3p) 1.92295 -0.34330 103 Cl 6 pz Ryd( 4p) 0.00035 0.50876 104 Cl 6 dxy Ryd( 3d) 0.00221 0.97730 105 Cl 6 dxz Ryd( 3d) 0.00098 0.87874 106 Cl 6 dyz Ryd( 3d) 0.00032 0.85918 107 Cl 6 dx2y2 Ryd( 3d) 0.00169 0.92660 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90602 109 Br 7 S Val( 4S) 1.89090 -0.71013 110 Br 7 S Ryd( 5S) 0.00002 19.04882 111 Br 7 px Val( 4p) 1.72696 -0.32594 112 Br 7 px Ryd( 5p) 0.00086 0.56932 113 Br 7 py Val( 4p) 1.85862 -0.31550 114 Br 7 py Ryd( 5p) 0.00036 0.60700 115 Br 7 pz Val( 4p) 1.91942 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55456 117 Br 8 S Val( 4S) 1.89090 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04882 119 Br 8 px Val( 4p) 1.72696 -0.32594 120 Br 8 px Ryd( 5p) 0.00086 0.56932 121 Br 8 py Val( 4p) 1.85862 -0.31550 122 Br 8 py Ryd( 5p) 0.00036 0.60700 123 Br 8 pz Val( 4p) 1.91942 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55456 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31631 9.99924 1.60994 0.07451 11.68369 Al 2 1.31631 9.99924 1.60994 0.07451 11.68369 Cl 3 -0.43109 9.99969 7.42287 0.00854 17.43109 Cl 4 -0.43109 9.99969 7.42287 0.00854 17.43109 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 7 -0.39737 28.00000 7.39590 0.00147 35.39737 Br 8 -0.39737 28.00000 7.39590 0.00147 35.39737 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96700 1.03300 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96982 ( 97.854% of 48) ================== ============================ Total Lewis 162.96700 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84697 ( 0.516% of 164) Rydberg non-Lewis 0.18603 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03300 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 -0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6981 -0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 0.0874 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7353 -0.0235 0.0000 -0.4086 0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6928 -0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7639 0.0226 0.4465 0.0105 0.0000 0.0000 5. (1.96824) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 -0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 6. (1.96824) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 7. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6981 -0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 -0.0874 0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7353 -0.0235 0.0000 -0.4086 0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 8. (1.96928) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6928 -0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7639 0.0226 0.4465 0.0105 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99995) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 40. (1.95288) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0003 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 42. (1.95288) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 -0.0080 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0003 0.0000 0.0000 43. (1.98351) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 44. (1.93151) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 0.4808 0.0052 0.0000 0.8764 0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0214 0.0004 45. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 -0.0122 0.0000 0.0000 46. (1.98351) LP ( 1)Cl 6 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0060 0.0066 47. (1.93151) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.4808 -0.0052 0.0000 -0.8764 -0.0096 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 0.0214 0.0004 48. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0122 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4136 0.0017 0.2144 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 -0.4950 0.0043 0.8686 -0.0077 0.0000 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4136 -0.0017 -0.2144 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0209 0.0003 0.4950 -0.0043 -0.8686 0.0077 0.0000 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.0073 -0.0364 0.0000 0.1988 -0.4036 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8416 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 0.0000 -0.0308 0.8947 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0161 0.0000 0.1750 -0.5794 0.0000 -0.0073 0.0091 0.0000 0.0000 0.0000 -0.7932 0.0000 0.0000 0.0577 -0.0283 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.88( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.60( 64.83%)d17.23( 33.24%) 0.0000 0.0000 0.0071 0.1387 0.0000 -0.0394 -0.7305 0.0000 -0.0049 -0.3362 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1952 0.0915 60. (0.00311) RY*( 6)Al 1 s( 4.60%)p10.41( 47.87%)d10.34( 47.53%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0166 0.3335 0.0000 0.0017 -0.6060 0.0000 0.0000 0.0000 -0.2259 0.0000 0.0000 0.4563 0.4648 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1055 0.3927 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.17%)p 3.05( 24.91%)d 8.20( 66.93%) 0.0000 0.0000 -0.0222 0.2849 0.0000 0.0032 0.1160 0.0000 -0.0559 -0.4821 0.0000 0.0000 0.0000 -0.0584 0.0000 0.0000 -0.0573 -0.8140 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0071 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0948 0.1213 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.0073 0.0364 0.0000 -0.1988 0.4036 0.0000 0.0000 0.0000 -0.0495 0.0000 0.0000 -0.8416 0.2899 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 -0.0308 0.8947 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0161 0.0000 -0.1750 0.5794 0.0000 0.0073 -0.0091 0.0000 0.0000 0.0000 -0.7932 0.0000 0.0000 0.0577 -0.0283 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.88( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1092 0.0000 0.9939 -0.0131 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.60( 64.83%)d17.23( 33.24%) 0.0000 0.0000 0.0071 0.1387 0.0000 0.0394 0.7305 0.0000 0.0049 0.3362 0.0000 0.0000 0.0000 0.5348 0.0000 0.0000 0.1952 0.0915 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.41( 47.87%)d10.34( 47.53%) 0.0000 0.0000 0.0173 0.2137 0.0000 -0.0166 -0.3335 0.0000 -0.0017 0.6060 0.0000 0.0000 0.0000 -0.2259 0.0000 0.0000 0.4563 0.4648 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1055 -0.3927 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.17%)p 3.05( 24.91%)d 8.20( 66.93%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0032 -0.1160 0.0000 0.0559 0.4821 0.0000 0.0000 0.0000 -0.0584 0.0000 0.0000 -0.0573 -0.8140 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0071 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 0.0034 0.0000 0.0000 -0.0948 0.1213 73. (0.00039) RY*( 1)Cl 3 s( 0.34%)p26.77( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2990 0.1196 0.0000 0.0000 -0.4448 -0.8334 74. (0.00035) RY*( 2)Cl 3 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.62%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3842 -0.4004 0.0000 0.0000 0.0883 0.0901 75. (0.00026) RY*( 3)Cl 3 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.0000 0.0419 -0.3052 0.0000 0.0000 0.0000 0.0000 0.0500 0.9500 0.0000 0.0000 76. (0.00026) RY*( 4)Cl 3 s( 10.66%)p 0.32( 3.39%)d 8.06( 85.95%) 0.0000 0.0000 0.0003 0.3265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1840 0.9067 0.0000 0.0000 0.1019 0.1643 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.48%)d 1.11( 52.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0351 0.0000 0.0076 0.6879 0.0000 0.0000 0.0000 0.0000 0.7009 0.1842 0.0000 0.0000 78. (0.00015) RY*( 6)Cl 3 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 0.0395 0.0000 0.0000 -0.6844 0.1768 79. (0.00014) RY*( 7)Cl 3 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1096 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 -0.7091 0.2475 0.0000 0.0000 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.87%)d 6.45( 55.52%) 82. (0.00039) RY*( 1)Cl 4 s( 0.34%)p26.77( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2990 0.1196 0.0000 0.0000 -0.4448 -0.8334 83. (0.00035) RY*( 2)Cl 4 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.62%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.3842 -0.4004 0.0000 0.0000 0.0883 0.0901 84. (0.00026) RY*( 3)Cl 4 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0133 0.0000 -0.0419 0.3052 0.0000 0.0000 0.0000 0.0000 0.0500 0.9500 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 10.66%)p 0.32( 3.39%)d 8.06( 85.95%) 0.0000 0.0000 0.0003 0.3265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1840 0.9067 0.0000 0.0000 0.1019 0.1643 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.48%)d 1.11( 52.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0351 0.0000 -0.0076 -0.6879 0.0000 0.0000 0.0000 0.0000 0.7009 0.1842 0.0000 0.0000 87. (0.00015) RY*( 6)Cl 4 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 0.0395 0.0000 0.0000 -0.6844 0.1768 88. (0.00014) RY*( 7)Cl 4 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.1096 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 0.7091 -0.2475 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.87%)d 6.45( 55.52%) 91. (0.00027) RY*( 1)Cl 5 s( 60.59%)p 0.15( 9.08%)d 0.50( 30.34%) 0.0000 0.0000 0.0013 0.7784 0.0000 0.0129 0.1274 0.0000 0.0109 -0.2725 0.0000 0.0000 0.0000 -0.3332 0.0000 0.0000 -0.4246 0.1096 92. (0.00015) RY*( 2)Cl 5 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0290 -0.2293 0.0000 0.0064 -0.4109 0.0000 0.0000 0.0000 -0.1523 0.0000 0.0000 0.7362 -0.3646 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.01%)d 1.17( 53.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6782 0.0000 -0.6507 0.3413 0.0000 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.18%)p50.35( 59.33%)d33.52( 39.49%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7105 0.0000 -0.0292 -0.2948 0.0000 0.0000 0.0000 0.5341 0.0000 0.0000 0.2402 0.2279 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 96. (0.00004) RY*( 6)Cl 5 s( 7.17%)p10.03( 71.92%)d 2.92( 20.91%) 97. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 98. (0.00001) RY*( 8)Cl 5 s( 19.44%)p 1.26( 24.47%)d 2.89( 56.10%) 99. (0.00001) RY*( 9)Cl 5 s( 3.70%)p 3.58( 13.23%)d22.48( 83.08%) 100. (0.00027) RY*( 1)Cl 6 s( 60.59%)p 0.15( 9.08%)d 0.50( 30.34%) 0.0000 0.0000 0.0013 0.7784 0.0000 -0.0129 -0.1274 0.0000 -0.0109 0.2725 0.0000 0.0000 0.0000 -0.3332 0.0000 0.0000 -0.4246 0.1096 101. (0.00015) RY*( 2)Cl 6 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 0.0290 0.2293 0.0000 -0.0064 0.4109 0.0000 0.0000 0.0000 -0.1523 0.0000 0.0000 0.7362 -0.3646 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.01%)d 1.17( 53.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6782 0.0000 0.6507 -0.3413 0.0000 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.18%)p50.35( 59.33%)d33.52( 39.49%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7105 0.0000 0.0292 0.2948 0.0000 0.0000 0.0000 0.5341 0.0000 0.0000 0.2402 0.2279 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 105. (0.00004) RY*( 6)Cl 6 s( 7.17%)p10.03( 71.92%)d 2.92( 20.91%) 106. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 107. (0.00001) RY*( 8)Cl 6 s( 19.44%)p 1.26( 24.47%)d 2.89( 56.10%) 108. (0.00001) RY*( 9)Cl 6 s( 3.70%)p 3.58( 13.23%)d22.48( 83.08%) 109. (0.00007) RY*( 1)Br 7 s( 13.28%)p 6.53( 86.72%) 110. (0.00005) RY*( 2)Br 7 s( 2.66%)p36.58( 97.34%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.07%)p 0.19( 15.93%) 113. (0.00007) RY*( 1)Br 8 s( 13.28%)p 6.53( 86.72%) 114. (0.00005) RY*( 2)Br 8 s( 2.66%)p36.58( 97.34%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.07%)p 0.19( 15.93%) 117. (0.13486) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 -0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 0.0002 -0.0002 -0.0310 -0.0102 0.0175 118. (0.13486) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 0.0002 0.0002 0.0310 -0.0102 0.0175 119. (0.07896) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6981 -0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 0.0874 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7353 -0.0235 0.0000 -0.4086 0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 0.0194 -0.0212 120. (0.07480) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6928 -0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7639 0.0226 0.4465 0.0105 0.0000 0.0000 121. (0.13486) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 -0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 -0.0002 -0.0002 -0.0310 0.0102 -0.0175 122. (0.13486) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.0054 -0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 -0.0002 0.0002 0.0310 0.0102 -0.0175 123. (0.07896) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6981 -0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 -0.0874 0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7353 -0.0235 0.0000 -0.4086 0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 -0.0194 0.0212 124. (0.07480) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6928 -0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7639 0.0226 0.4465 0.0105 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 151.3 90.0 148.6 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 29.8 90.0 32.3 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 331.3 90.0 328.6 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 209.8 90.0 212.3 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 359.5 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 359.5 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 152.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 61.3 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 332.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 241.3 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 119.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 299.7 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 270.0 36.9 270.4 8.0 126.2 89.5 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 270.0 143.1 270.4 8.0 53.8 89.5 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 90.0 36.9 90.4 8.0 126.2 269.5 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 90.0 143.1 90.4 8.0 53.8 269.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 7 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.066 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 44. LP ( 2)Cl 5 /109. RY*( 1)Br 7 0.65 4.04 0.047 44. LP ( 2)Cl 5 /112. RY*( 4)Br 7 0.82 16.07 0.104 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 7 7.38 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.72 0.72 0.020 47. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.65 4.04 0.047 47. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.82 16.07 0.104 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 7.38 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.32 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.20 0.37 0.109 117. BD*( 1)Al 1 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.20 0.37 0.109 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96824 -0.67353 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96824 -0.67353 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 5 1.97671 -0.72695 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55259 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96824 -0.67353 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96824 -0.67353 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 6 1.97671 -0.72695 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55259 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60922 10. CR ( 2)Al 1 1.99943 -4.77077 121(v),122(v) 11. CR ( 3)Al 1 1.99996 -2.79909 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60922 15. CR ( 2)Al 2 1.99943 -4.77077 117(v),118(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72244 20. CR ( 2)Cl 3 1.99979 -10.05786 56(v),65(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99999 -7.27669 22. CR ( 4)Cl 3 1.99994 -7.28055 23. CR ( 5)Cl 3 1.99997 -7.27990 24. CR ( 1)Cl 4 2.00000 -100.72244 25. CR ( 2)Cl 4 1.99979 -10.05786 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99999 -7.27669 27. CR ( 4)Cl 4 1.99994 -7.28055 28. CR ( 5)Cl 4 1.99997 -7.27990 29. CR ( 1)Cl 5 2.00000 -100.87477 30. CR ( 2)Cl 5 1.99977 -9.78145 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99995 -7.22520 32. CR ( 4)Cl 5 1.99997 -7.22288 33. CR ( 5)Cl 5 1.99999 -7.22206 34. CR ( 1)Cl 6 2.00000 -100.87477 35. CR ( 2)Cl 6 1.99977 -9.78145 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99995 -7.22520 37. CR ( 4)Cl 6 1.99997 -7.22288 38. CR ( 5)Cl 6 1.99999 -7.22206 39. LP ( 1)Cl 3 1.98242 -0.80900 56(v),65(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95288 -0.39716 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98242 -0.80900 56(v),65(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95288 -0.39716 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98351 -0.89058 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93151 -0.34146 120(v),117(v),118(v),55(v) 112(r),57(v),109(r) 45. LP ( 3)Cl 5 1.92441 -0.34350 117(v),118(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98351 -0.89058 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93151 -0.34146 124(v),121(v),122(v),64(v) 116(r),66(v),113(r) 48. LP ( 3)Cl 6 1.92441 -0.34350 121(v),122(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62595 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92815 -0.31077 119(v),117(v),118(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91961 -0.31209 117(v),118(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62595 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92815 -0.31077 123(v),121(v),122(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91961 -0.31209 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38566 56. RY*( 2)Al 1 0.02303 0.39091 57. RY*( 3)Al 1 0.02014 0.37423 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28397 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00187 0.36960 63. RY*( 9)Al 1 0.00068 0.19470 64. RY*( 1)Al 2 0.02589 0.38566 65. RY*( 2)Al 2 0.02303 0.39091 66. RY*( 3)Al 2 0.02014 0.37423 67. RY*( 4)Al 2 0.00828 0.40267 68. RY*( 5)Al 2 0.00520 0.34097 69. RY*( 6)Al 2 0.00311 0.28397 70. RY*( 7)Al 2 0.00206 0.20989 71. RY*( 8)Al 2 0.00187 0.36960 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00039 0.75269 74. RY*( 2)Cl 3 0.00035 0.76783 75. RY*( 3)Cl 3 0.00026 1.03311 76. RY*( 4)Cl 3 0.00026 0.80499 77. RY*( 5)Cl 3 0.00018 0.69482 78. RY*( 6)Cl 3 0.00015 0.63288 79. RY*( 7)Cl 3 0.00014 0.67212 80. RY*( 8)Cl 3 0.00005 0.52109 81. RY*( 9)Cl 3 0.00002 0.77073 82. RY*( 1)Cl 4 0.00039 0.75269 83. RY*( 2)Cl 4 0.00035 0.76783 84. RY*( 3)Cl 4 0.00026 1.03311 85. RY*( 4)Cl 4 0.00026 0.80499 86. RY*( 5)Cl 4 0.00018 0.69482 87. RY*( 6)Cl 4 0.00015 0.63288 88. RY*( 7)Cl 4 0.00014 0.67212 89. RY*( 8)Cl 4 0.00005 0.52109 90. RY*( 9)Cl 4 0.00002 0.77073 91. RY*( 1)Cl 5 0.00027 0.79698 92. RY*( 2)Cl 5 0.00015 0.89371 93. RY*( 3)Cl 5 0.00011 0.64782 94. RY*( 4)Cl 5 0.00012 0.57358 95. RY*( 5)Cl 5 0.00007 0.75554 96. RY*( 6)Cl 5 0.00004 0.71868 97. RY*( 7)Cl 5 0.00001 0.84351 98. RY*( 8)Cl 5 0.00001 0.75064 99. RY*( 9)Cl 5 0.00001 0.80512 100. RY*( 1)Cl 6 0.00027 0.79698 101. RY*( 2)Cl 6 0.00015 0.89371 102. RY*( 3)Cl 6 0.00011 0.64782 103. RY*( 4)Cl 6 0.00012 0.57358 104. RY*( 5)Cl 6 0.00007 0.75554 105. RY*( 6)Cl 6 0.00004 0.71868 106. RY*( 7)Cl 6 0.00001 0.84351 107. RY*( 8)Cl 6 0.00001 0.75064 108. RY*( 9)Cl 6 0.00001 0.80512 109. RY*( 1)Br 7 0.00007 3.69408 110. RY*( 2)Br 7 0.00005 0.79867 111. RY*( 3)Br 7 0.00004 0.55470 112. RY*( 4)Br 7 0.00001 15.72933 113. RY*( 1)Br 8 0.00007 3.69408 114. RY*( 2)Br 8 0.00005 0.79867 115. RY*( 3)Br 8 0.00004 0.55470 116. RY*( 4)Br 8 0.00001 15.72933 117. BD*( 1)Al 1 -Cl 3 0.13486 0.02588 121(g),118(g),122(v),56(g) 120(g),119(g),55(g),75(g) 118. BD*( 1)Al 1 -Cl 4 0.13486 0.02588 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),84(g) 119. BD*( 1)Al 1 -Cl 5 0.07896 0.10885 120. BD*( 1)Al 1 -Br 7 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13486 0.02588 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),75(g) 122. BD*( 1)Al 2 -Cl 4 0.13486 0.02588 118(g),121(g),117(v),65(g) 124(g),123(g),64(g),84(g) 123. BD*( 1)Al 2 -Cl 6 0.07896 0.10885 124. BD*( 1)Al 2 -Br 8 0.07480 0.11262 ------------------------------- Total Lewis 162.96700 ( 99.3701%) Valence non-Lewis 0.84697 ( 0.5164%) Rydberg non-Lewis 0.18603 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-268|SP|RB3LYP|Gen|Al2Br2Cl4|HC1312|21-Oct-2 014|0||# b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=rea d||AL2BR2CL4 ISO4 OPT2 molecular orbitals||0,1|Al,0,0.,1.6226445,0.|Al ,0,0.,-1.6226445,0.|Cl,0,0.,0.,1.62729325|Cl,0,0.,0.,-1.62729325|Cl,0, -1.83601528,2.62911002,0.|Cl,0,1.83601528,-2.62911002,0.|Br,0,1.974274 23,2.75232133,0.|Br,0,-1.97427423,-2.75232133,0.||Version=EM64W-G09Rev D.01|State=1-AG|HF=-2352.4162881|RMSD=4.475e-009|Dipole=0.,0.,0.|Quadr upole=-2.3714931,-4.005497,6.3769901,-0.4335945,0.,0.|PG=C02H [C2(Cl1. Cl1),SGH(Al2Br2Cl2)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 15:28:32 2014.