Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5892. 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 22-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_4_MO_3.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; --------------- Isomer 4 energy --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62239 0. Al 0. -1.62239 0. Cl 1.83588 2.62956 0. Cl 0. 0. 1.62783 Cl 0. 0. -1.62783 Br -1.97409 2.75208 0. Br 1.97409 -2.75208 0. Cl -1.83588 -2.62956 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244776 0.000000 3 Cl 2.094001 4.631360 0.000000 4 Cl 2.298258 2.298258 3.596508 0.000000 5 Cl 2.298258 2.298258 3.596508 3.255670 0.000000 6 Br 2.274477 4.799270 3.811941 3.757768 3.757768 7 Br 4.799270 2.274477 5.383410 3.757768 3.757768 8 Cl 4.631360 2.094001 6.414055 3.596508 3.596508 6 7 8 6 Br 0.000000 7 Br 6.773765 0.000000 8 Cl 5.383410 3.811941 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 1.622388 0.000000 2 13 0 0.000000 -1.622388 0.000000 3 17 0 1.835878 2.629558 0.000000 4 17 0 0.000000 0.000000 1.627835 5 17 0 0.000000 0.000000 -1.627835 6 35 0 -1.974094 2.752077 0.000000 7 35 0 1.974094 -2.752077 0.000000 8 17 0 -1.835878 -2.629558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237708 0.2263900 0.1891466 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 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 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 17 No pseudopotential on this center. ====================================================================================================== 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 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 **** 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 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 **** 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 823.9170775057 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 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) = -2352.41628792 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 -- -101.59187-101.59185-101.53721-101.53720 -56.16349 Alpha occ. eigenvalues -- -56.16348 -9.52760 -9.52754 -9.47097 -9.47095 Alpha occ. eigenvalues -- -7.28557 -7.28555 -7.28469 -7.28468 -7.28126 Alpha occ. eigenvalues -- -7.28123 -7.23059 -7.23058 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91066 -0.88780 -0.83724 -0.83551 -0.78034 Alpha occ. eigenvalues -- -0.77933 -0.51120 -0.50850 -0.46393 -0.43350 Alpha occ. eigenvalues -- -0.42996 -0.41245 -0.40891 -0.40144 -0.38860 Alpha occ. eigenvalues -- -0.37180 -0.35661 -0.35270 -0.34931 -0.34822 Alpha occ. eigenvalues -- -0.32585 -0.32055 -0.32037 -0.31847 Alpha virt. eigenvalues -- -0.06386 -0.04774 -0.03204 0.01414 0.01965 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05053 0.08432 0.11540 Alpha virt. eigenvalues -- 0.13247 0.14620 0.15181 0.16955 0.18323 Alpha virt. eigenvalues -- 0.19620 0.27901 0.32946 0.33014 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35192 0.37256 0.37423 0.37829 Alpha virt. eigenvalues -- 0.41229 0.43382 0.44137 0.47426 0.47876 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53267 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54339 0.55204 0.55379 0.58854 0.61794 Alpha virt. eigenvalues -- 0.61946 0.63470 0.63954 0.64576 0.64683 Alpha virt. eigenvalues -- 0.67031 0.68877 0.74319 0.79827 0.80540 Alpha virt. eigenvalues -- 0.81845 0.84455 0.84685 0.84805 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86735 0.89807 0.95093 0.95462 Alpha virt. eigenvalues -- 0.96886 0.97983 1.05150 1.06567 1.09192 Alpha virt. eigenvalues -- 1.14452 1.25513 1.25834 19.29785 19.41017 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.59187-101.59185-101.53721-101.53720 -56.16349 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 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1.17564 93 3PX 0.00000 0.00000 0.49946 94 3PY 0.00000 0.00000 0.00000 0.55839 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.57944 96 4PX 0.00000 0.00000 0.26230 0.00000 0.00000 97 4PY 0.00000 0.00000 0.00000 0.32875 0.00000 98 4PZ 0.00000 0.00000 0.00000 0.00000 0.36696 99 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 4PX 0.30455 97 4PY 0.00000 0.42308 98 4PZ 0.00000 0.00000 0.50414 99 7 Br 1S 0.00000 0.00000 0.00000 0.16371 100 2S 0.00000 0.00000 0.00000 0.31593 1.17564 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00001 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00009 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 -0.00001 0.00000 0.00001 0.00016 117 4PX 0.00000 0.00000 0.00000 -0.00003 -0.00063 118 4PY 0.00000 0.00003 0.00000 0.00000 -0.00003 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3PX 0.49946 102 3PY 0.00000 0.55839 103 3PZ 0.00000 0.00000 0.57944 104 4PX 0.26230 0.00000 0.00000 0.30455 105 4PY 0.00000 0.32875 0.00000 0.00000 0.42308 106 4PZ 0.00000 0.00000 0.36696 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00001 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00004 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00028 0.00000 113 3PX -0.00002 0.00000 0.00000 -0.00251 0.00001 114 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00006 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S -0.00017 0.00001 0.00000 -0.00147 0.00010 117 4PX -0.00149 0.00002 0.00000 -0.00882 0.00015 118 4PY -0.00002 -0.00003 0.00000 -0.00014 -0.00053 119 4PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00001 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00002 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PZ 0.50414 107 8 Cl 1S 0.00000 2.16355 108 2S 0.00000 -0.16755 2.40727 109 2PX 0.00000 0.00000 0.00000 2.10109 110 2PY 0.00000 0.00000 0.00000 0.00000 2.11343 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16598 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.09439 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.10547 115 3PZ -0.00013 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00273 -0.07809 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01125 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01461 119 4PZ -0.00132 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.11783 112 3S 0.00000 1.15286 113 3PX 0.00000 0.00000 0.88438 114 3PY 0.00000 0.00000 0.00000 0.97797 115 3PZ -0.10920 0.00000 0.00000 0.00000 1.00518 116 4S 0.00000 0.40530 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.22209 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.29298 0.00000 119 4PZ -0.01622 0.00000 0.00000 0.00000 0.33242 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24043 117 4PX 0.00000 0.15120 118 4PY 0.00000 0.00000 0.23108 119 4PZ 0.00000 0.00000 0.00000 0.28447 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00089 122 5D-1 0.00000 0.00030 123 5D+2 0.00000 0.00000 0.00137 124 5D-2 0.00000 0.00000 0.00000 0.00167 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 0.83725 7 3PX 0.52310 8 3PY 0.42341 9 3PZ 0.33158 10 4S -0.06846 11 4PX 0.01138 12 4PY 0.08754 13 4PZ 0.06871 14 5D 0 0.04078 15 5D+1 0.04664 16 5D-1 0.07781 17 5D+2 0.08284 18 5D-2 0.08687 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83725 25 3PX 0.52310 26 3PY 0.42341 27 3PZ 0.33158 28 4S -0.06846 29 4PX 0.01138 30 4PY 0.08754 31 4PZ 0.06871 32 5D 0 0.04078 33 5D+1 0.04664 34 5D-1 0.07781 35 5D+2 0.08284 36 5D-2 0.08687 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99116 41 2PZ 1.99163 42 3S 1.40947 43 3PX 1.15072 44 3PY 1.23359 45 3PZ 1.25880 46 4S 0.52494 47 4PX 0.43336 48 4PY 0.55681 49 4PZ 0.63516 50 5D 0 0.00176 51 5D+1 0.00158 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00443 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99194 58 2PY 1.99002 59 2PZ 1.99077 60 3S 1.41455 61 3PX 1.30683 62 3PY 1.16871 63 3PZ 1.20428 64 4S 0.52864 65 4PX 0.62371 66 4PY 0.44911 67 4PZ 0.47986 68 5D 0 0.00322 69 5D+1 0.00168 70 5D-1 0.00714 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99964 74 2S 1.99720 75 2PX 1.99194 76 2PY 1.99002 77 2PZ 1.99077 78 3S 1.41455 79 3PX 1.30683 80 3PY 1.16871 81 3PZ 1.20428 82 4S 0.52864 83 4PX 0.62371 84 4PY 0.44911 85 4PZ 0.47986 86 5D 0 0.00322 87 5D+1 0.00168 88 5D-1 0.00714 89 5D+2 0.00099 90 5D-2 0.00073 91 6 Br 1S 0.48107 92 2S 1.47916 93 3PX 0.86288 94 3PY 0.93835 95 3PZ 0.96788 96 4PX 0.67936 97 4PY 0.82345 98 4PZ 0.91755 99 7 Br 1S 0.48107 100 2S 1.47916 101 3PX 0.86288 102 3PY 0.93835 103 3PZ 0.96788 104 4PX 0.67936 105 4PY 0.82345 106 4PZ 0.91755 107 8 Cl 1S 1.99965 108 2S 1.99704 109 2PX 1.99034 110 2PY 1.99116 111 2PZ 1.99163 112 3S 1.40947 113 3PX 1.15072 114 3PY 1.23359 115 3PZ 1.25880 116 4S 0.52494 117 4PX 0.43336 118 4PY 0.55681 119 4PZ 0.63516 120 5D 0 0.00176 121 5D+1 0.00158 122 5D-1 0.00057 123 5D+2 0.00306 124 5D-2 0.00443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291257 -0.044197 0.419832 0.199130 0.199130 0.448417 2 Al -0.044197 11.291257 -0.004648 0.199130 0.199130 -0.001693 3 Cl 0.419832 -0.004648 16.823245 -0.018503 -0.018503 -0.017347 4 Cl 0.199130 0.199130 -0.018503 16.883678 -0.049930 -0.017997 5 Cl 0.199130 0.199130 -0.018503 -0.049930 16.883678 -0.017997 6 Br 0.448417 -0.001693 -0.017347 -0.017997 -0.017997 6.756303 7 Br -0.001693 0.448417 0.000002 -0.017997 -0.017997 -0.000003 8 Cl -0.004648 0.419832 -0.000003 -0.018503 -0.018503 0.000002 7 8 1 Al -0.001693 -0.004648 2 Al 0.448417 0.419832 3 Cl 0.000002 -0.000003 4 Cl -0.017997 -0.018503 5 Cl -0.017997 -0.018503 6 Br -0.000003 0.000002 7 Br 6.756303 -0.017347 8 Cl -0.017347 16.823245 Mulliken charges: 1 1 Al 0.492772 2 Al 0.492772 3 Cl -0.184077 4 Cl -0.159009 5 Cl -0.159009 6 Br -0.149686 7 Br -0.149686 8 Cl -0.184077 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492772 2 Al 0.492772 3 Cl -0.184077 4 Cl -0.159009 5 Cl -0.159009 6 Br -0.149686 7 Br -0.149686 8 Cl -0.184077 Electronic spatial extent (au): = 2637.0385 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= -114.6713 YY= -116.8773 ZZ= -102.9034 XY= 0.5764 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1873 YY= -5.3933 ZZ= 8.5806 XY= 0.5764 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= -1362.2980 YYYY= -3095.5087 ZZZZ= -521.5996 XXXY= 130.5811 XXXZ= 0.0000 YYYX= 137.4227 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4934 XXZZ= -322.3131 YYZZ= -572.4751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6676 N-N= 8.239170775057D+02 E-N=-7.231260547840D+03 KE= 2.329923642159D+03 Symmetry AG KE= 1.006872075022D+03 Symmetry BG KE= 1.577372364791D+02 Symmetry AU KE= 4.362797306286D+02 Symmetry BU KE= 7.290346000294D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591871 137.057720 2 (AU)--O -101.591850 137.060766 3 (AG)--O -101.537205 137.060070 4 (BU)--O -101.537199 137.061018 5 (AG)--O -56.163494 79.221816 6 (BU)--O -56.163476 79.224135 7 (AG)--O -9.527595 21.697828 8 (AU)--O -9.527539 21.705350 9 (AG)--O -9.470967 21.704216 10 (BU)--O -9.470948 21.706703 11 (BU)--O -7.285565 20.529878 12 (BG)--O -7.285550 20.532909 13 (AU)--O -7.284691 20.537371 14 (AG)--O -7.284684 20.540021 15 (BU)--O -7.281258 20.542529 16 (BG)--O -7.281227 20.547705 17 (BU)--O -7.230586 20.535288 18 (AG)--O -7.230584 20.535505 19 (BG)--O -7.225923 20.546428 20 (AU)--O -7.225920 20.546833 21 (BU)--O -7.225710 20.544105 22 (AG)--O -7.225701 20.545564 23 (AG)--O -4.251331 10.834699 24 (BU)--O -4.251315 10.838070 25 (BG)--O -2.805318 9.814148 26 (AU)--O -2.805316 9.814068 27 (AG)--O -2.804530 9.805546 28 (BU)--O -2.804498 9.805798 29 (AG)--O -2.802820 9.804095 30 (BU)--O -2.802810 9.805595 31 (AG)--O -0.910665 2.878770 32 (AU)--O -0.887798 3.150070 33 (BU)--O -0.837244 3.022679 34 (AG)--O -0.835506 3.070220 35 (BU)--O -0.780336 0.524582 36 (AG)--O -0.779327 0.532459 37 (BU)--O -0.511195 1.854055 38 (AG)--O -0.508502 2.053748 39 (BG)--O -0.463930 2.082197 40 (BU)--O -0.433505 1.941476 41 (AG)--O -0.429957 1.975363 42 (AU)--O -0.412448 2.468544 43 (BU)--O -0.408915 2.056048 44 (BG)--O -0.401437 2.255197 45 (AG)--O -0.388600 1.284775 46 (BU)--O -0.371800 1.568902 47 (AU)--O -0.356611 2.125002 48 (AG)--O -0.352701 1.982833 49 (BU)--O -0.349307 2.055676 50 (BG)--O -0.348219 2.295282 51 (AU)--O -0.325854 0.731860 52 (BG)--O -0.320547 0.794752 53 (AG)--O -0.320372 0.850789 54 (BU)--O -0.318465 0.900762 55 (AG)--V -0.063857 1.936357 56 (BU)--V -0.047744 2.318796 57 (AU)--V -0.032045 1.323837 58 (BU)--V 0.014137 1.011503 59 (AG)--V 0.019653 1.489610 60 (BG)--V 0.028060 1.485191 61 (BU)--V 0.030300 1.265891 62 (AG)--V 0.050532 1.090106 63 (AG)--V 0.084320 1.049190 64 (BG)--V 0.115403 1.120053 65 (BU)--V 0.132471 1.263023 66 (AU)--V 0.146204 1.227286 67 (BU)--V 0.151812 1.471979 68 (AG)--V 0.169555 1.450725 69 (AG)--V 0.183228 1.455556 70 (BU)--V 0.196205 0.994699 71 (AG)--V 0.279011 1.479243 72 (BU)--V 0.329457 1.757990 73 (BG)--V 0.330138 2.238446 74 (AG)--V 0.332476 1.668908 75 (AU)--V 0.336762 1.487714 76 (AG)--V 0.351925 1.518634 77 (BU)--V 0.372558 1.271967 78 (BG)--V 0.374229 1.340855 79 (AU)--V 0.378292 2.008351 80 (AG)--V 0.412288 2.010690 81 (BU)--V 0.433821 1.719162 82 (BG)--V 0.441367 1.611946 83 (AU)--V 0.474263 2.240933 84 (BU)--V 0.478763 2.156192 85 (AG)--V 0.493691 2.500960 86 (AG)--V 0.525212 1.691431 87 (AU)--V 0.532665 2.207511 88 (BG)--V 0.533129 2.741770 89 (BU)--V 0.535806 1.855833 90 (BU)--V 0.543391 2.415662 91 (AU)--V 0.552035 2.534349 92 (BG)--V 0.553786 2.900593 93 (BG)--V 0.588535 1.640950 94 (AG)--V 0.617945 2.013342 95 (AU)--V 0.619460 2.106889 96 (BU)--V 0.634698 3.030990 97 (BU)--V 0.639543 2.269119 98 (AG)--V 0.645757 2.180230 99 (BU)--V 0.646833 1.887964 100 (AG)--V 0.670306 3.287988 101 (BU)--V 0.688771 2.780160 102 (AG)--V 0.743187 2.605476 103 (AU)--V 0.798275 2.667808 104 (BG)--V 0.805403 2.650441 105 (AU)--V 0.818447 2.694107 106 (AG)--V 0.844549 2.686052 107 (AG)--V 0.846850 2.637817 108 (BU)--V 0.848053 2.657105 109 (AU)--V 0.854997 2.642603 110 (BG)--V 0.856544 2.640590 111 (BU)--V 0.867348 2.667345 112 (AG)--V 0.898066 2.660214 113 (BG)--V 0.950926 2.669272 114 (AU)--V 0.954623 2.688924 115 (AG)--V 0.968863 2.734094 116 (BU)--V 0.979834 2.694536 117 (BU)--V 1.051498 3.076180 118 (AG)--V 1.065670 3.292268 119 (AU)--V 1.091923 2.864000 120 (BG)--V 1.144524 2.931152 121 (AG)--V 1.255128 3.174147 122 (BU)--V 1.258344 3.167768 123 (BU)--V 19.297853 4.376303 124 (AG)--V 19.410173 4.380311 Total kinetic energy from orbitals= 2.329923642159D+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: Isomer 4 energy 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 -55.60914 2 Al 1 S Cor( 2S) 1.99944 -4.77050 3 Al 1 S Val( 3S) 0.63388 -0.22837 4 Al 1 S Ryd( 4S) 0.00112 0.18503 5 Al 1 px Cor( 2p) 1.99996 -2.79912 6 Al 1 px Val( 3p) 0.35500 -0.00062 7 Al 1 px Ryd( 4p) 0.00947 0.22874 8 Al 1 py Cor( 2p) 1.99992 -2.80166 9 Al 1 py Val( 3p) 0.32235 -0.04337 10 Al 1 py Ryd( 4p) 0.00577 0.18242 11 Al 1 pz Cor( 2p) 1.99992 -2.80337 12 Al 1 pz Val( 3p) 0.29874 -0.06807 13 Al 1 pz Ryd( 4p) 0.00416 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50971 15 Al 1 dxz Ryd( 3d) 0.00822 0.40552 16 Al 1 dyz Ryd( 3d) 0.01119 0.50169 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46983 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60914 20 Al 2 S Cor( 2S) 1.99944 -4.77050 21 Al 2 S Val( 3S) 0.63388 -0.22837 22 Al 2 S Ryd( 4S) 0.00112 0.18503 23 Al 2 px Cor( 2p) 1.99996 -2.79912 24 Al 2 px Val( 3p) 0.35500 -0.00062 25 Al 2 px Ryd( 4p) 0.00947 0.22874 26 Al 2 py Cor( 2p) 1.99992 -2.80166 27 Al 2 py Val( 3p) 0.32235 -0.04337 28 Al 2 py Ryd( 4p) 0.00577 0.18242 29 Al 2 pz Cor( 2p) 1.99992 -2.80337 30 Al 2 pz Val( 3p) 0.29874 -0.06807 31 Al 2 pz Ryd( 4p) 0.00416 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50971 33 Al 2 dxz Ryd( 3d) 0.00822 0.40552 34 Al 2 dyz Ryd( 3d) 0.01119 0.50169 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46983 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.87464 38 Cl 3 S Cor( 2S) 1.99977 -9.78046 39 Cl 3 S Val( 3S) 1.88590 -1.09757 40 Cl 3 S Ryd( 4S) 0.00018 0.68558 41 Cl 3 px Cor( 2p) 1.99995 -7.22521 42 Cl 3 px Val( 3p) 1.78606 -0.36850 43 Cl 3 px Ryd( 4p) 0.00113 0.49300 44 Cl 3 py Cor( 2p) 1.99997 -7.22287 45 Cl 3 py Val( 3p) 1.88513 -0.34925 46 Cl 3 py Ryd( 4p) 0.00044 0.55286 47 Cl 3 pz Cor( 2p) 1.99999 -7.22205 48 Cl 3 pz Val( 3p) 1.92297 -0.34328 49 Cl 3 pz Ryd( 4p) 0.00035 0.50878 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97733 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87872 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85920 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92649 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Cl 4 S Cor( 1S) 2.00000 -100.72241 56 Cl 4 S Cor( 2S) 1.99979 -10.05682 57 Cl 4 S Val( 3S) 1.86633 -1.13334 58 Cl 4 S Ryd( 4S) 0.00066 0.70256 59 Cl 4 px Cor( 2p) 1.99999 -7.27669 60 Cl 4 px Val( 3p) 1.95176 -0.39691 61 Cl 4 px Ryd( 4p) 0.00011 0.51179 62 Cl 4 py Cor( 2p) 1.99994 -7.28060 63 Cl 4 py Val( 3p) 1.76413 -0.41549 64 Cl 4 py Ryd( 4p) 0.00017 0.64055 65 Cl 4 pz Cor( 2p) 1.99997 -7.27993 66 Cl 4 pz Val( 3p) 1.84060 -0.42395 67 Cl 4 pz Ryd( 4p) 0.00024 0.52238 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80964 69 Cl 4 dxz Ryd( 3d) 0.00120 0.80842 70 Cl 4 dyz Ryd( 3d) 0.00347 0.96147 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86038 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.72241 74 Cl 5 S Cor( 2S) 1.99979 -10.05682 75 Cl 5 S Val( 3S) 1.86633 -1.13334 76 Cl 5 S Ryd( 4S) 0.00066 0.70256 77 Cl 5 px Cor( 2p) 1.99999 -7.27669 78 Cl 5 px Val( 3p) 1.95176 -0.39691 79 Cl 5 px Ryd( 4p) 0.00011 0.51179 80 Cl 5 py Cor( 2p) 1.99994 -7.28060 81 Cl 5 py Val( 3p) 1.76413 -0.41549 82 Cl 5 py Ryd( 4p) 0.00017 0.64055 83 Cl 5 pz Cor( 2p) 1.99997 -7.27993 84 Cl 5 pz Val( 3p) 1.84060 -0.42395 85 Cl 5 pz Ryd( 4p) 0.00024 0.52238 86 Cl 5 dxy Ryd( 3d) 0.00028 0.80964 87 Cl 5 dxz Ryd( 3d) 0.00120 0.80842 88 Cl 5 dyz Ryd( 3d) 0.00347 0.96147 89 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86038 90 Cl 5 dz2 Ryd( 3d) 0.00193 0.83365 91 Br 6 S Val( 4S) 1.89086 -0.71012 92 Br 6 S Ryd( 5S) 0.00002 19.04899 93 Br 6 px Val( 4p) 1.72703 -0.32596 94 Br 6 px Ryd( 5p) 0.00086 0.56931 95 Br 6 py Val( 4p) 1.85858 -0.31551 96 Br 6 py Ryd( 5p) 0.00036 0.60702 97 Br 6 pz Val( 4p) 1.91941 -0.31197 98 Br 6 pz Ryd( 5p) 0.00023 0.55457 99 Br 7 S Val( 4S) 1.89086 -0.71012 100 Br 7 S Ryd( 5S) 0.00002 19.04899 101 Br 7 px Val( 4p) 1.72703 -0.32596 102 Br 7 px Ryd( 5p) 0.00086 0.56931 103 Br 7 py Val( 4p) 1.85858 -0.31551 104 Br 7 py Ryd( 5p) 0.00036 0.60702 105 Br 7 pz Val( 4p) 1.91941 -0.31197 106 Br 7 pz Ryd( 5p) 0.00023 0.55457 107 Cl 8 S Cor( 1S) 2.00000 -100.87464 108 Cl 8 S Cor( 2S) 1.99977 -9.78046 109 Cl 8 S Val( 3S) 1.88590 -1.09757 110 Cl 8 S Ryd( 4S) 0.00018 0.68558 111 Cl 8 px Cor( 2p) 1.99995 -7.22521 112 Cl 8 px Val( 3p) 1.78606 -0.36850 113 Cl 8 px Ryd( 4p) 0.00113 0.49300 114 Cl 8 py Cor( 2p) 1.99997 -7.22287 115 Cl 8 py Val( 3p) 1.88513 -0.34925 116 Cl 8 py Ryd( 4p) 0.00044 0.55286 117 Cl 8 pz Cor( 2p) 1.99999 -7.22205 118 Cl 8 pz Val( 3p) 1.92297 -0.34328 119 Cl 8 pz Ryd( 4p) 0.00035 0.50878 120 Cl 8 dxy Ryd( 3d) 0.00221 0.97733 121 Cl 8 dxz Ryd( 3d) 0.00098 0.87872 122 Cl 8 dyz Ryd( 3d) 0.00032 0.85920 123 Cl 8 dx2y2 Ryd( 3d) 0.00169 0.92649 124 Cl 8 dz2 Ryd( 3d) 0.00084 0.90601 [ 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 1.31627 9.99923 1.60997 0.07452 11.68373 Al 2 1.31627 9.99923 1.60997 0.07452 11.68373 Cl 3 -0.48788 9.99968 7.48006 0.00814 17.48788 Cl 4 -0.43104 9.99969 7.42282 0.00854 17.43104 Cl 5 -0.43104 9.99969 7.42282 0.00854 17.43104 Br 6 -0.39735 28.00000 7.39588 0.00148 35.39735 Br 7 -0.39735 28.00000 7.39588 0.00148 35.39735 Cl 8 -0.48788 9.99968 7.48006 0.00814 17.48788 ======================================================================= * Total * 0.00000 115.99720 47.81746 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.9953% of 60) Valence 47.81746 ( 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( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 6 [core]4S( 1.89)4p( 5.51) Br 7 [core]4S( 1.89)4p( 5.51) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96683 1.03317 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 46.96964 ( 97.853% of 48) ================== ============================ Total Lewis 162.96683 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84712 ( 0.517% of 164) Rydberg non-Lewis 0.18605 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03317 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97669) BD ( 1)Al 1 -Cl 3 ( 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 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0702 ( 82.68%) 0.9093*Cl 3 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5383 0.0003 0.0000 0.7351 -0.0235 0.0000 0.4091 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 2. (1.96821) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 0.0015 -0.0029 -0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 3. (1.96821) BD ( 1)Al 1 -Cl 5 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 0.0015 0.0029 0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 4. (1.96927) BD ( 1)Al 1 -Br 6 ( 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 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 6 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 5. (1.96821) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 -0.0015 -0.0029 -0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 6. (1.96821) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 -0.0015 0.0029 0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 7. (1.96927) BD ( 1)Al 2 -Br 7 ( 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 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 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( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 8. (1.97669) BD ( 1)Al 2 -Cl 8 ( 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 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0702 ( 82.68%) 0.9093*Cl 8 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5383 -0.0003 0.0000 0.7351 -0.0235 0.0000 0.4091 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 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. (1.99977) CR ( 2)Cl 3 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 21. (1.99995) CR ( 3)Cl 3 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 22. (1.99997) CR ( 4)Cl 3 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 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99999) CR ( 3)Cl 5 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 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 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 8 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 8 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 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 0.0002 0.4755 -0.0076 0.0001 0.2525 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93153) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 -0.4811 -0.0052 0.0000 0.8762 0.0096 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0215 0.0004 41. (1.92444) LP ( 3)Cl 3 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 0.0116 0.0000 -0.0218 -0.0122 0.0000 0.0000 42. (1.98241) LP ( 1)Cl 4 s( 54.52%)p 0.83( 45.45%)d 0.00( 0.03%) 0.0000 -0.0002 0.7383 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6742 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 43. (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 0.0079 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 44. (1.98241) LP ( 1)Cl 5 s( 54.52%)p 0.83( 45.45%)d 0.00( 0.03%) 0.0000 -0.0002 0.7383 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6742 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 45. (1.95288) LP ( 2)Cl 5 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 0.0079 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 46. (1.97996) LP ( 1)Br 6 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4138 -0.0017 0.2143 0.0009 0.0000 0.0000 47. (1.92812) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0211 0.0003 0.4950 -0.0043 0.8686 -0.0077 0.0000 0.0000 48. (1.91960) 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 -0.0099 49. (1.97996) LP ( 1)Br 7 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4138 0.0017 -0.2143 -0.0009 0.0000 0.0000 50. (1.92812) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0211 0.0003 -0.4950 0.0043 -0.8686 0.0077 0.0000 0.0000 51. (1.91960) 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. (1.98350) LP ( 1)Cl 8 s( 70.99%)p 0.41( 28.99%)d 0.00( 0.02%) 0.0000 -0.0004 0.8426 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2525 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 53. (1.93153) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 0.4811 0.0052 0.0000 -0.8762 -0.0096 0.0000 0.0000 0.0000 -0.0125 0.0000 0.0000 0.0215 0.0004 54. (1.92444) LP ( 3)Cl 8 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 0.0116 0.0000 0.0218 0.0122 0.0000 0.0000 55. (0.02590) RY*( 1)Al 1 s( 0.14%)p99.99( 20.40%)d99.99( 79.47%) 0.0000 0.0000 0.0298 0.0216 0.0000 -0.0074 0.0366 0.0000 0.1989 -0.4038 0.0000 0.0000 0.0000 0.0493 0.0000 0.0000 -0.8415 0.2901 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0000 0.0305 0.8947 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.31%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.1750 0.5795 0.0000 -0.0073 0.0090 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.18%)d83.40( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1089 0.0000 0.9940 0.0133 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.94%)p33.41( 64.78%)d17.16( 33.28%) 0.0000 0.0000 0.0071 0.1391 0.0000 0.0395 0.7301 0.0000 -0.0049 -0.3364 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1958 0.0917 60. (0.00311) RY*( 6)Al 1 s( 4.60%)p10.41( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2137 0.0000 -0.0166 -0.3340 0.0000 0.0018 -0.6056 0.0000 0.0000 0.0000 0.2263 0.0000 0.0000 0.4563 0.4649 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 -0.1053 0.3927 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.17%)p 3.05( 24.93%)d 8.19( 66.90%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0032 -0.1161 0.0000 -0.0559 -0.4823 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 -0.0574 -0.8138 63. (0.00068) RY*( 9)Al 1 s( 85.26%)p 0.15( 12.37%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0073 0.0000 0.0340 0.3497 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0950 0.1212 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.40%)d99.99( 79.47%) 0.0000 0.0000 0.0298 0.0216 0.0000 0.0074 -0.0366 0.0000 -0.1989 0.4038 0.0000 0.0000 0.0000 0.0493 0.0000 0.0000 -0.8415 0.2901 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 0.0000 0.0305 0.8947 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.31%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.1750 -0.5795 0.0000 0.0073 -0.0090 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.18%)d83.40( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1089 0.0000 0.9940 0.0133 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.94%)p33.41( 64.78%)d17.16( 33.28%) 0.0000 0.0000 0.0071 0.1391 0.0000 -0.0395 -0.7301 0.0000 0.0049 0.3364 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1958 0.0917 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.41( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0166 0.3340 0.0000 -0.0018 0.6056 0.0000 0.0000 0.0000 0.2263 0.0000 0.0000 0.4563 0.4649 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 0.1053 -0.3927 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.17%)p 3.05( 24.93%)d 8.19( 66.90%) 0.0000 0.0000 -0.0222 0.2849 0.0000 0.0032 0.1161 0.0000 0.0559 0.4823 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 -0.0574 -0.8138 72. (0.00068) RY*( 9)Al 2 s( 85.26%)p 0.15( 12.37%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0073 0.0000 -0.0340 -0.3497 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0950 0.1212 73. (0.00027) RY*( 1)Cl 3 s( 60.57%)p 0.15( 9.13%)d 0.50( 30.30%) 0.0000 0.0000 0.0013 0.7783 0.0000 -0.0129 -0.1278 0.0000 0.0109 -0.2733 0.0000 0.0000 0.0000 0.3327 0.0000 0.0000 -0.4245 0.1096 74. (0.00015) RY*( 2)Cl 3 s( 7.94%)p 2.80( 22.22%)d 8.80( 69.84%) 0.0000 0.0000 -0.0082 0.2816 0.0000 0.0290 0.2301 0.0000 0.0064 -0.4103 0.0000 0.0000 0.0000 0.1531 0.0000 0.0000 0.7361 -0.3649 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 0.6508 0.3413 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.17%)p50.57( 59.30%)d33.71( 39.53%) 0.0000 0.0000 0.0100 0.1078 0.0000 -0.0265 -0.7102 0.0000 -0.0292 -0.2950 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2416 0.2274 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 78. (0.00004) RY*( 6)Cl 3 s( 7.19%)p10.01( 71.92%)d 2.91( 20.90%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 80. (0.00001) RY*( 8)Cl 3 s( 19.44%)p 1.26( 24.45%)d 2.89( 56.10%) 81. (0.00001) RY*( 9)Cl 3 s( 3.71%)p 3.57( 13.23%)d22.41( 83.07%) 82. (0.00039) RY*( 1)Cl 4 s( 0.35%)p25.86( 9.00%)d99.99( 90.65%) 0.0000 0.0000 -0.0006 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2992 -0.1194 0.0000 0.0000 -0.4449 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.62%)p 0.22( 14.77%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3842 0.3998 0.0000 0.0000 0.0889 0.0912 84. (0.00026) RY*( 3)Cl 4 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 0.0419 -0.3045 0.0000 0.0000 0.0000 0.0000 -0.0506 0.9501 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 10.62%)p 0.32( 3.37%)d 8.10( 86.01%) 0.0000 0.0000 0.0003 0.3259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1835 -0.9070 0.0000 0.0000 0.1018 0.1644 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.50%)d 1.11( 52.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0351 0.0000 -0.0075 -0.6881 0.0000 0.0000 0.0000 0.0000 0.7010 -0.1833 0.0000 0.0000 87. (0.00014) RY*( 6)Cl 4 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 -0.0392 0.0000 0.0000 -0.6844 0.1772 88. (0.00014) RY*( 7)Cl 4 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6510 0.0000 0.0000 0.0000 0.0000 0.7090 0.2476 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 90. (0.00002) RY*( 9)Cl 4 s( 8.61%)p 4.17( 35.89%)d 6.44( 55.49%) 91. (0.00039) RY*( 1)Cl 5 s( 0.35%)p25.86( 9.00%)d99.99( 90.65%) 0.0000 0.0000 -0.0006 0.0590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2992 -0.1194 0.0000 0.0000 -0.4449 -0.8333 92. (0.00035) RY*( 2)Cl 5 s( 67.62%)p 0.22( 14.77%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3842 0.3998 0.0000 0.0000 0.0889 0.0912 93. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.47%)d 9.56( 90.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 -0.0419 0.3045 0.0000 0.0000 0.0000 0.0000 -0.0506 0.9501 0.0000 0.0000 94. (0.00026) RY*( 4)Cl 5 s( 10.62%)p 0.32( 3.37%)d 8.10( 86.01%) 0.0000 0.0000 0.0003 0.3259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1835 -0.9070 0.0000 0.0000 0.1018 0.1644 95. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.50%)d 1.11( 52.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0351 0.0000 0.0075 0.6881 0.0000 0.0000 0.0000 0.0000 0.7010 -0.1833 0.0000 0.0000 96. (0.00014) RY*( 6)Cl 5 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 -0.0392 0.0000 0.0000 -0.6844 0.1772 97. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6510 0.0000 0.0000 0.0000 0.0000 -0.7090 -0.2476 0.0000 0.0000 98. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 99. (0.00002) RY*( 9)Cl 5 s( 8.61%)p 4.17( 35.89%)d 6.44( 55.49%) 100. (0.00007) RY*( 1)Br 6 s( 13.30%)p 6.52( 86.70%) 101. (0.00005) RY*( 2)Br 6 s( 2.66%)p36.63( 97.34%) 102. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 103. (0.00001) RY*( 4)Br 6 s( 84.05%)p 0.19( 15.95%) 104. (0.00007) RY*( 1)Br 7 s( 13.30%)p 6.52( 86.70%) 105. (0.00005) RY*( 2)Br 7 s( 2.66%)p36.63( 97.34%) 106. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 107. (0.00001) RY*( 4)Br 7 s( 84.05%)p 0.19( 15.95%) 108. (0.00027) RY*( 1)Cl 8 s( 60.57%)p 0.15( 9.13%)d 0.50( 30.30%) 0.0000 0.0000 0.0013 0.7783 0.0000 0.0129 0.1278 0.0000 -0.0109 0.2733 0.0000 0.0000 0.0000 0.3327 0.0000 0.0000 -0.4245 0.1096 109. (0.00015) RY*( 2)Cl 8 s( 7.94%)p 2.80( 22.22%)d 8.80( 69.84%) 0.0000 0.0000 -0.0082 0.2816 0.0000 -0.0290 -0.2301 0.0000 -0.0064 0.4103 0.0000 0.0000 0.0000 0.1531 0.0000 0.0000 0.7361 -0.3649 110. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 -0.6508 -0.3413 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 1.17%)p50.57( 59.30%)d33.71( 39.53%) 0.0000 0.0000 0.0100 0.1078 0.0000 0.0265 0.7102 0.0000 0.0292 0.2950 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2416 0.2274 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.19%)d 0.99( 49.81%) 113. (0.00004) RY*( 6)Cl 8 s( 7.19%)p10.01( 71.92%)d 2.91( 20.90%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 3.87%)d24.83( 96.13%) 115. (0.00001) RY*( 8)Cl 8 s( 19.44%)p 1.26( 24.45%)d 2.89( 56.10%) 116. (0.00001) RY*( 9)Cl 8 s( 3.71%)p 3.57( 13.23%)d22.41( 83.07%) 117. (0.07898) BD*( 1)Al 1 -Cl 3 ( 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 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0702 ( 17.32%) -0.4162*Cl 3 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5383 0.0003 0.0000 0.7351 -0.0235 0.0000 0.4091 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 118. (0.13489) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 0.0015 -0.0029 -0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 119. (0.13489) BD*( 1)Al 1 -Cl 5 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 0.0015 0.0029 0.1502 -0.0875 0.0447 ( 12.06%) -0.3473*Cl 5 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4769 0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 120. (0.07479) BD*( 1)Al 1 -Br 6 ( 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 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 6 s( 21.66%)p 3.62( 78.34%) 0.4654 0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 121. (0.13489) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 -0.0002 -0.6894 -0.0462 -0.0015 -0.0029 -0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 0.5216 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 122. (0.13489) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 0.0015 0.0003 -0.5372 -0.0159 0.0002 0.6894 0.0462 -0.0015 0.0029 0.1502 0.0875 -0.0447 ( 12.06%) -0.3473*Cl 5 s( 22.75%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 0.0002 -0.4769 -0.0078 0.0000 -0.0056 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5216 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 123. (0.07479) BD*( 1)Al 2 -Br 7 ( 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 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 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( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 124. (0.07898) BD*( 1)Al 2 -Cl 8 ( 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 -0.6980 -0.0448 0.0000 -0.4294 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0702 ( 17.32%) -0.4162*Cl 8 s( 28.98%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5383 -0.0003 0.0000 0.7351 -0.0235 0.0000 0.4091 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 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 90.0 28.7 90.0 31.4 2.7 -- -- -- 2. BD ( 1)Al 1 -Cl 4 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 3. BD ( 1)Al 1 -Cl 5 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 4. BD ( 1)Al 1 -Br 6 90.0 150.2 90.0 147.7 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 4 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 6. BD ( 1)Al 2 -Cl 5 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 7. BD ( 1)Al 2 -Br 7 90.0 330.2 90.0 327.7 2.6 -- -- -- 8. BD ( 1)Al 2 -Cl 8 90.0 208.7 90.0 211.4 2.7 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 28.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 118.8 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 0.5 -- -- -- -- 44. LP ( 1)Cl 5 -- -- 180.0 0.0 -- -- -- -- 45. LP ( 2)Cl 5 -- -- 90.0 0.5 -- -- -- -- 47. LP ( 2)Br 6 -- -- 90.0 60.3 -- -- -- -- 48. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 240.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 208.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 298.8 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 4 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 119. BD*( 1)Al 1 -Cl 5 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 121. BD*( 1)Al 2 -Cl 4 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 122. BD*( 1)Al 2 -Cl 5 135.1 90.0 143.1 89.6 8.0 53.8 270.5 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 / 57. RY*( 3)Al 1 0.90 1.10 0.028 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.75 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 6 0.92 0.84 0.025 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 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 6 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 5 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 6 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 0.51 0.78 0.018 4. BD ( 1)Al 1 -Br 6 /117. BD*( 1)Al 1 -Cl 3 1.85 0.66 0.032 4. BD ( 1)Al 1 -Br 6 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 6 /119. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 5. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 6 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 4 /122. BD*( 1)Al 2 -Cl 5 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 5. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Br 6 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.13 0.78 0.027 7. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 7. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 5 2.72 0.58 0.036 7. BD ( 1)Al 2 -Br 7 /124. BD*( 1)Al 2 -Cl 8 1.85 0.66 0.032 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.90 1.10 0.028 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 5 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Br 7 0.92 0.84 0.025 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 57. RY*( 3)Al 1 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 60. RY*( 6)Al 1 0.66 10.07 0.073 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 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 8 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 57. RY*( 3)Al 1 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 60. RY*( 6)Al 1 0.92 1.17 0.029 39. LP ( 1)Cl 3 /120. BD*( 1)Al 1 -Br 6 1.22 1.00 0.032 40. LP ( 2)Cl 3 / 55. RY*( 1)Al 1 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 57. RY*( 3)Al 1 0.71 0.72 0.020 40. LP ( 2)Cl 3 /100. RY*( 1)Br 6 0.65 4.04 0.047 40. LP ( 2)Cl 3 /103. RY*( 4)Br 6 0.82 16.07 0.104 40. LP ( 2)Cl 3 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 6 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 56. RY*( 2)Al 1 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 58. RY*( 4)Al 1 1.92 0.75 0.034 41. LP ( 3)Cl 3 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 41. LP ( 3)Cl 3 /119. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 42. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 42. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.01 1.20 0.031 42. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 42. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.01 1.20 0.031 43. LP ( 2)Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.94 0.51 0.035 43. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 6 3.14 0.51 0.036 43. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 43. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Cl 8 2.94 0.51 0.035 44. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 44. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.01 1.20 0.031 44. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.54 1.19 0.023 44. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.01 1.20 0.031 45. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 2.94 0.51 0.035 45. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 6 3.14 0.51 0.036 45. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 45. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 8 2.94 0.51 0.035 46. LP ( 1)Br 6 / 55. RY*( 1)Al 1 0.59 1.01 0.022 46. LP ( 1)Br 6 / 57. RY*( 3)Al 1 1.42 1.00 0.034 46. LP ( 1)Br 6 / 59. RY*( 5)Al 1 1.51 0.97 0.034 46. LP ( 1)Br 6 /100. RY*( 1)Br 6 0.66 4.32 0.048 46. LP ( 1)Br 6 /103. RY*( 4)Br 6 0.86 16.35 0.106 46. LP ( 1)Br 6 /117. BD*( 1)Al 1 -Cl 3 0.90 0.73 0.023 47. LP ( 2)Br 6 / 55. RY*( 1)Al 1 1.57 0.70 0.030 47. LP ( 2)Br 6 / 60. RY*( 6)Al 1 0.57 0.59 0.017 47. LP ( 2)Br 6 /117. BD*( 1)Al 1 -Cl 3 6.03 0.42 0.045 47. LP ( 2)Br 6 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 47. LP ( 2)Br 6 /119. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 48. LP ( 3)Br 6 / 56. RY*( 2)Al 1 0.97 0.70 0.024 48. LP ( 3)Br 6 / 58. RY*( 4)Al 1 1.25 0.71 0.027 48. LP ( 3)Br 6 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 48. LP ( 3)Br 6 /119. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /104. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /107. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /124. BD*( 1)Al 2 -Cl 8 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.57 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /124. BD*( 1)Al 2 -Cl 8 6.03 0.42 0.045 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /121. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 5 5.96 0.34 0.041 52. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 69. RY*( 6)Al 2 0.92 1.17 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 2 -Br 7 1.22 1.00 0.032 53. LP ( 2)Cl 8 / 64. RY*( 1)Al 2 2.50 0.73 0.038 53. LP ( 2)Cl 8 / 66. RY*( 3)Al 2 0.71 0.72 0.020 53. LP ( 2)Cl 8 /104. RY*( 1)Br 7 0.65 4.04 0.047 53. LP ( 2)Cl 8 /107. RY*( 4)Br 7 0.82 16.07 0.104 53. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 5 3.14 0.37 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 54. LP ( 3)Cl 8 / 65. RY*( 2)Al 2 1.30 0.73 0.028 54. LP ( 3)Cl 8 / 67. RY*( 4)Al 2 1.92 0.75 0.034 54. LP ( 3)Cl 8 /121. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 54. LP ( 3)Cl 8 /122. BD*( 1)Al 2 -Cl 5 6.24 0.37 0.044 118. 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 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 6 2.78 0.09 0.043 119. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.28 0.36 0.068 119. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 6 2.78 0.09 0.043 121. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 121. BD*( 1)Al 2 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 7 2.78 0.09 0.043 121. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 5 / 93. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Br 7 2.78 0.09 0.043 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97669 -0.72681 118(g),119(g),120(g),57(g) 2. BD ( 1)Al 1 -Cl 4 1.96821 -0.67337 119(g),122(v),120(g),117(g) 121(g),123(v),56(g),70(v) 124(v) 3. BD ( 1)Al 1 -Cl 5 1.96821 -0.67337 118(g),121(v),120(g),117(g) 122(g),123(v),56(g),70(v) 124(v) 4. BD ( 1)Al 1 -Br 6 1.96927 -0.55265 118(g),119(g),117(g) 5. BD ( 1)Al 2 -Cl 4 1.96821 -0.67337 122(g),119(v),123(g),124(g) 118(g),120(v),65(g),61(v) 117(v) 6. BD ( 1)Al 2 -Cl 5 1.96821 -0.67337 121(g),118(v),123(g),124(g) 119(g),120(v),65(g),61(v) 117(v) 7. BD ( 1)Al 2 -Br 7 1.96927 -0.55265 121(g),122(g),124(g) 8. BD ( 1)Al 2 -Cl 8 1.97669 -0.72681 121(g),122(g),123(g),66(g) 9. CR ( 1)Al 1 2.00000 -55.60915 10. CR ( 2)Al 1 1.99943 -4.77090 121(v),122(v) 11. CR ( 3)Al 1 1.99996 -2.79911 12. CR ( 4)Al 1 1.99992 -2.80167 13. CR ( 5)Al 1 1.99991 -2.80335 14. CR ( 1)Al 2 2.00000 -55.60915 15. CR ( 2)Al 2 1.99943 -4.77090 118(v),119(v) 16. CR ( 3)Al 2 1.99996 -2.79911 17. CR ( 4)Al 2 1.99992 -2.80167 18. CR ( 5)Al 2 1.99991 -2.80335 19. CR ( 1)Cl 3 2.00000 -100.87468 20. CR ( 2)Cl 3 1.99977 -9.78155 57(v),60(v),55(v) 21. CR ( 3)Cl 3 1.99995 -7.22519 22. CR ( 4)Cl 3 1.99997 -7.22287 23. CR ( 5)Cl 3 1.99999 -7.22205 24. CR ( 1)Cl 4 2.00000 -100.72244 25. CR ( 2)Cl 4 1.99979 -10.05792 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99999 -7.27672 27. CR ( 4)Cl 4 1.99994 -7.28058 28. CR ( 5)Cl 4 1.99997 -7.27994 29. CR ( 1)Cl 5 2.00000 -100.72244 30. CR ( 2)Cl 5 1.99979 -10.05792 56(v),65(v),55(v),64(v) 31. CR ( 3)Cl 5 1.99999 -7.27672 32. CR ( 4)Cl 5 1.99994 -7.28058 33. CR ( 5)Cl 5 1.99997 -7.27994 34. CR ( 1)Cl 8 2.00000 -100.87468 35. CR ( 2)Cl 8 1.99977 -9.78155 66(v),69(v),64(v) 36. CR ( 3)Cl 8 1.99995 -7.22519 37. CR ( 4)Cl 8 1.99997 -7.22287 38. CR ( 5)Cl 8 1.99999 -7.22205 39. LP ( 1)Cl 3 1.98350 -0.89061 57(v),120(v),60(v),55(v) 40. LP ( 2)Cl 3 1.93153 -0.34144 120(v),118(v),119(v),55(v) 103(r),57(v),100(r) 41. LP ( 3)Cl 3 1.92444 -0.34348 118(v),119(v),58(v),56(v) 42. LP ( 1)Cl 4 1.98241 -0.80930 56(v),65(v),55(v),64(v) 43. LP ( 2)Cl 4 1.95288 -0.39717 120(v),123(v),117(v),124(v) 44. LP ( 1)Cl 5 1.98241 -0.80930 56(v),65(v),55(v),64(v) 45. LP ( 2)Cl 5 1.95288 -0.39717 120(v),123(v),117(v),124(v) 46. LP ( 1)Br 6 1.97996 -0.62592 59(v),57(v),117(v),103(g) 100(g),55(v) 47. LP ( 2)Br 6 1.92812 -0.31078 117(v),118(v),119(v),55(v) 60(v) 48. LP ( 3)Br 6 1.91960 -0.31210 118(v),119(v),58(v),56(v) 49. LP ( 1)Br 7 1.97996 -0.62592 68(v),66(v),124(v),107(g) 104(g),64(v) 50. LP ( 2)Br 7 1.92812 -0.31078 124(v),121(v),122(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91960 -0.31210 121(v),122(v),67(v),65(v) 52. LP ( 1)Cl 8 1.98350 -0.89061 66(v),123(v),69(v),64(v) 53. LP ( 2)Cl 8 1.93153 -0.34144 123(v),121(v),122(v),64(v) 107(r),66(v),104(r) 54. LP ( 3)Cl 8 1.92444 -0.34348 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02590 0.38555 56. RY*( 2)Al 1 0.02303 0.39085 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40268 59. RY*( 5)Al 1 0.00520 0.34107 60. RY*( 6)Al 1 0.00311 0.28402 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00187 0.36954 63. RY*( 9)Al 1 0.00068 0.19474 64. RY*( 1)Al 2 0.02590 0.38555 65. RY*( 2)Al 2 0.02303 0.39085 66. RY*( 3)Al 2 0.02014 0.37417 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34107 69. RY*( 6)Al 2 0.00311 0.28402 70. RY*( 7)Al 2 0.00206 0.20989 71. RY*( 8)Al 2 0.00187 0.36954 72. RY*( 9)Al 2 0.00068 0.19474 73. RY*( 1)Cl 3 0.00027 0.79694 74. RY*( 2)Cl 3 0.00015 0.89358 75. RY*( 3)Cl 3 0.00011 0.64785 76. RY*( 4)Cl 3 0.00012 0.57387 77. RY*( 5)Cl 3 0.00007 0.75552 78. RY*( 6)Cl 3 0.00004 0.71855 79. RY*( 7)Cl 3 0.00001 0.84353 80. RY*( 8)Cl 3 0.00001 0.75063 81. RY*( 9)Cl 3 0.00001 0.80509 82. RY*( 1)Cl 4 0.00039 0.75262 83. RY*( 2)Cl 4 0.00035 0.76790 84. RY*( 3)Cl 4 0.00026 1.03287 85. RY*( 4)Cl 4 0.00026 0.80501 86. RY*( 5)Cl 4 0.00018 0.69494 87. RY*( 6)Cl 4 0.00014 0.63283 88. RY*( 7)Cl 4 0.00014 0.67212 89. RY*( 8)Cl 4 0.00005 0.52097 90. RY*( 9)Cl 4 0.00002 0.77055 91. RY*( 1)Cl 5 0.00039 0.75262 92. RY*( 2)Cl 5 0.00035 0.76790 93. RY*( 3)Cl 5 0.00026 1.03287 94. RY*( 4)Cl 5 0.00026 0.80501 95. RY*( 5)Cl 5 0.00018 0.69494 96. RY*( 6)Cl 5 0.00014 0.63283 97. RY*( 7)Cl 5 0.00014 0.67212 98. RY*( 8)Cl 5 0.00005 0.52097 99. RY*( 9)Cl 5 0.00002 0.77055 100. RY*( 1)Br 6 0.00007 3.69797 101. RY*( 2)Br 6 0.00005 0.79817 102. RY*( 3)Br 6 0.00004 0.55470 103. RY*( 4)Br 6 0.00001 15.72612 104. RY*( 1)Br 7 0.00007 3.69797 105. RY*( 2)Br 7 0.00005 0.79817 106. RY*( 3)Br 7 0.00004 0.55470 107. RY*( 4)Br 7 0.00001 15.72612 108. RY*( 1)Cl 8 0.00027 0.79694 109. RY*( 2)Cl 8 0.00015 0.89358 110. RY*( 3)Cl 8 0.00011 0.64785 111. RY*( 4)Cl 8 0.00012 0.57387 112. RY*( 5)Cl 8 0.00007 0.75552 113. RY*( 6)Cl 8 0.00004 0.71855 114. RY*( 7)Cl 8 0.00001 0.84353 115. RY*( 8)Cl 8 0.00001 0.75063 116. RY*( 9)Cl 8 0.00001 0.80509 117. BD*( 1)Al 1 -Cl 3 0.07898 0.10875 118. BD*( 1)Al 1 -Cl 4 0.13489 0.02578 121(g),119(g),122(v),56(g) 120(g),117(g),55(g),84(g) 119. BD*( 1)Al 1 -Cl 5 0.13489 0.02578 122(g),118(g),121(v),56(g) 120(g),117(g),55(g),93(g) 120. BD*( 1)Al 1 -Br 6 0.07479 0.11270 121. BD*( 1)Al 2 -Cl 4 0.13489 0.02578 118(g),122(g),119(v),65(g) 123(g),124(g),64(g),84(g) 122. BD*( 1)Al 2 -Cl 5 0.13489 0.02578 119(g),121(g),118(v),65(g) 123(g),124(g),64(g),93(g) 123. BD*( 1)Al 2 -Br 7 0.07479 0.11270 124. BD*( 1)Al 2 -Cl 8 0.07898 0.10875 ------------------------------- Total Lewis 162.96683 ( 99.3700%) Valence non-Lewis 0.84712 ( 0.5165%) Rydberg non-Lewis 0.18605 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-LAP82|SP|RB3LYP|Gen|Al2Br2Cl4|SB4510|22-Nov -2013|0||# b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead||Isomer 4 energy||0,1|Al,0,0.,1.62238789,0.|Al,0,0.,-1.62238789,0. |Cl,0,1.83587824,2.62955808,0.|Cl,0,0.,0.,1.62783496|Cl,0,0.,0.,-1.627 83496|Br,0,-1.97409366,2.75207708,0.|Br,0,1.97409366,-2.75207708,0.|Cl ,0,-1.83587824,-2.62955808,0.||Version=EM64W-G09RevD.01|State=1-AG|HF= -2352.4162879|RMSD=4.476e-009|Dipole=0.,0.,0.|Quadrupole=-2.3696576,-4 .009787,6.3794446,0.4285502,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)] ||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 22 15:05:28 2013.