Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056622/Gau-27349.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056622/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27350. 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: ES64L-G09RevD.01 24-Apr-2013 9-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.154227.pbs/rwf ---------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.97426 -2.75267 0. Cl -1.97426 2.75267 0. Br 0. 0. 1.62715 Br 0. 0. -1.62715 Cl -1.83595 -2.62969 0. Cl 1.83595 2.62969 0. Al 0. 1.62301 0. Al 0. -1.62301 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.974256 -2.752665 0.000000 2 17 0 -1.974256 2.752665 0.000000 3 35 0 0.000000 0.000000 1.627150 4 35 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.774910 0.000000 3 Br 3.757987 3.757987 0.000000 4 Br 3.757987 3.757987 3.254300 0.000000 5 Cl 3.812185 5.384133 3.596330 3.596330 0.000000 6 Cl 5.384133 3.812185 3.596330 3.596330 6.414349 7 Al 4.800436 2.274602 2.298209 2.298209 4.632076 8 Al 2.274602 4.800436 2.298209 2.298209 2.093826 6 7 8 6 Cl 0.000000 7 Al 2.093826 0.000000 8 Al 4.632076 3.246012 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.974256 -2.752665 0.000000 2 17 0 -1.974256 2.752665 0.000000 3 35 0 0.000000 0.000000 1.627150 4 35 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5472682 0.3205960 0.3037045 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 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 **** 3 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 **** 4 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 **** 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 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 **** 8 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 **** There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 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 753.6134317051 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 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= 682 LenP2D= 4016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.73D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 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) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37821464. 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) = -2352.36774974 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53983-101.53982-101.52608-101.52607 -56.16346 Alpha occ. eigenvalues -- -56.16346 -9.47365 -9.47363 -9.45722 -9.45721 Alpha occ. eigenvalues -- -7.23325 -7.23325 -7.22857 -7.22857 -7.22843 Alpha occ. eigenvalues -- -7.22842 -7.21742 -7.21742 -7.21219 -7.21219 Alpha occ. eigenvalues -- -7.21206 -7.21205 -4.25444 -4.25444 -2.80875 Alpha occ. eigenvalues -- -2.80875 -2.80790 -2.80787 -2.80503 -2.80502 Alpha occ. eigenvalues -- -0.89628 -0.85648 -0.84077 -0.83729 -0.81026 Alpha occ. eigenvalues -- -0.80928 -0.52438 -0.50760 -0.46612 -0.43599 Alpha occ. eigenvalues -- -0.43140 -0.40629 -0.39442 -0.39308 -0.39138 Alpha occ. eigenvalues -- -0.37091 -0.35899 -0.35554 -0.35084 -0.34737 Alpha occ. eigenvalues -- -0.33389 -0.32980 -0.32806 -0.32647 Alpha virt. eigenvalues -- -0.06843 -0.04684 -0.03076 0.00308 0.02874 Alpha virt. eigenvalues -- 0.03394 0.03451 0.03811 0.08766 0.11643 Alpha virt. eigenvalues -- 0.13008 0.14495 0.14959 0.16748 0.18311 Alpha virt. eigenvalues -- 0.19538 0.30212 0.33054 0.33101 0.33350 Alpha virt. eigenvalues -- 0.34392 0.34724 0.36551 0.40152 0.41479 Alpha virt. eigenvalues -- 0.42432 0.42674 0.44435 0.46279 0.46411 Alpha virt. eigenvalues -- 0.48600 0.50071 0.51248 0.53971 0.54953 Alpha virt. eigenvalues -- 0.55256 0.55788 0.58148 0.60133 0.60835 Alpha virt. eigenvalues -- 0.61183 0.61800 0.64415 0.65004 0.68243 Alpha virt. eigenvalues -- 0.68445 0.70784 0.78438 0.85085 0.85119 Alpha virt. eigenvalues -- 0.85216 0.85232 0.86964 0.86982 0.87024 Alpha virt. eigenvalues -- 0.87390 0.88993 0.89475 0.90394 0.91539 Alpha virt. eigenvalues -- 0.93178 0.93673 0.96210 1.00092 1.14310 Alpha virt. eigenvalues -- 1.15871 1.24072 1.24782 19.34331 20.07734 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.53983-101.53982-101.52608-101.52607 -56.16346 1 1 Cl 1S -0.00034 0.00024 0.70461 0.70462 0.00000 2 2S 0.00000 0.00000 0.00898 0.00898 -0.00003 3 2PX 0.00000 -0.00001 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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 -0.00001 0.00000 0.00000 -0.00001 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00064 0.00000 0.00000 0.00016 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00131 0.00000 0.00000 0.00146 115 3PZ -0.00042 0.00000 0.00000 -0.00041 0.00000 116 4S 0.00000 -0.00016 0.00000 0.00000 0.00028 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 -0.00019 0.00000 0.00000 0.00023 119 4PZ 0.00014 0.00000 0.00000 -0.00019 0.00000 120 5D 0 0.00000 -0.00011 0.00000 0.00000 0.00020 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 -0.00019 0.00000 0.00000 -0.00003 0.00000 123 5D+2 0.00000 0.00020 0.00000 0.00000 0.00042 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.01919 107 8 Al 1S 0.00000 2.13094 108 2S 0.00000 -0.13213 2.20273 109 2PX 0.00000 0.00000 0.00000 2.00714 110 2PY 0.00000 0.00000 0.00000 0.00000 2.00243 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00014 -0.04610 0.00000 0.00000 113 3PX 0.00021 0.00000 0.00000 -0.00777 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00449 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00002 -0.00104 0.00000 0.00000 117 4PX 0.00027 0.00000 0.00000 -0.00069 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.00112 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 0.00013 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99703 112 3S 0.00000 0.58330 113 3PX 0.00000 0.00000 0.25754 114 3PY 0.00000 0.00000 0.00000 0.22368 115 3PZ -0.00066 0.00000 0.00000 0.00000 0.16755 116 4S 0.00000 -0.02257 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 -0.00220 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 -0.00084 0.00000 119 4PZ -0.00092 0.00000 0.00000 0.00000 -0.00011 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 0.04908 117 4PX 0.00000 0.01351 118 4PY 0.00000 0.00000 0.05451 119 4PZ 0.00000 0.00000 0.00000 0.02030 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00937 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 0.01136 122 5D-1 0.00000 0.02374 123 5D+2 0.00000 0.00000 0.02275 124 5D-2 0.00000 0.00000 0.00000 0.01919 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99707 3 2PX 1.99023 4 2PY 1.99118 5 2PZ 1.99173 6 3S 1.40830 7 3PX 1.12420 8 3PY 1.22143 9 3PZ 1.25883 10 4S 0.55601 11 4PX 0.49517 12 4PY 0.58772 13 4PZ 0.66334 14 5D 0 0.00139 15 5D+1 0.00090 16 5D-1 0.00039 17 5D+2 0.00202 18 5D-2 0.00350 19 2 Cl 1S 1.99965 20 2S 1.99707 21 2PX 1.99023 22 2PY 1.99118 23 2PZ 1.99173 24 3S 1.40830 25 3PX 1.12420 26 3PY 1.22143 27 3PZ 1.25883 28 4S 0.55601 29 4PX 0.49517 30 4PY 0.58772 31 4PZ 0.66334 32 5D 0 0.00139 33 5D+1 0.00090 34 5D-1 0.00039 35 5D+2 0.00202 36 5D-2 0.00350 37 3 Br 1S 0.48079 38 2S 1.47164 39 3PX 1.02436 40 3PY 0.90289 41 3PZ 0.95294 42 4PX 0.86908 43 4PY 0.58742 44 4PZ 0.66225 45 4 Br 1S 0.48079 46 2S 1.47164 47 3PX 1.02436 48 3PY 0.90289 49 3PZ 0.95294 50 4PX 0.86908 51 4PY 0.58742 52 4PZ 0.66225 53 5 Cl 1S 1.99965 54 2S 1.99705 55 2PX 1.99027 56 2PY 1.99121 57 2PZ 1.99165 58 3S 1.40929 59 3PX 1.14558 60 3PY 1.23774 61 3PZ 1.26016 62 4S 0.52450 63 4PX 0.43132 64 4PY 0.55395 65 4PZ 0.63749 66 5D 0 0.00177 67 5D+1 0.00160 68 5D-1 0.00065 69 5D+2 0.00314 70 5D-2 0.00445 71 6 Cl 1S 1.99965 72 2S 1.99705 73 2PX 1.99027 74 2PY 1.99121 75 2PZ 1.99165 76 3S 1.40929 77 3PX 1.14558 78 3PY 1.23774 79 3PZ 1.26016 80 4S 0.52450 81 4PX 0.43132 82 4PY 0.55395 83 4PZ 0.63749 84 5D 0 0.00177 85 5D+1 0.00160 86 5D-1 0.00065 87 5D+2 0.00314 88 5D-2 0.00445 89 7 Al 1S 1.99971 90 2S 1.99545 91 2PX 1.98814 92 2PY 1.98725 93 2PZ 1.98725 94 3S 0.84740 95 3PX 0.50195 96 3PY 0.45465 97 3PZ 0.37861 98 4S -0.06334 99 4PX 0.03437 100 4PY 0.05760 101 4PZ 0.04840 102 5D 0 0.04427 103 5D+1 0.04741 104 5D-1 0.09546 105 5D+2 0.08530 106 5D-2 0.08420 107 8 Al 1S 1.99971 108 2S 1.99545 109 2PX 1.98814 110 2PY 1.98725 111 2PZ 1.98725 112 3S 0.84740 113 3PX 0.50195 114 3PY 0.45465 115 3PZ 0.37861 116 4S -0.06334 117 4PX 0.03437 118 4PY 0.05760 119 4PZ 0.04840 120 5D 0 0.04427 121 5D+1 0.04741 122 5D-1 0.09546 123 5D+2 0.08530 124 5D-2 0.08420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.979036 -0.000002 -0.017083 -0.017083 -0.013635 0.000066 2 Cl -0.000002 16.979036 -0.017083 -0.017083 0.000066 -0.013635 3 Br -0.017083 -0.017083 6.610852 -0.083019 -0.023072 -0.023072 4 Br -0.017083 -0.017083 -0.083019 6.610852 -0.023072 -0.023072 5 Cl -0.013635 0.000066 -0.023072 -0.023072 16.826858 -0.000005 6 Cl 0.000066 -0.013635 -0.023072 -0.023072 -0.000005 16.826858 7 Al -0.006414 0.368173 0.251927 0.251927 -0.006219 0.420562 8 Al 0.368173 -0.006414 0.251927 0.251927 0.420562 -0.006219 7 8 1 Cl -0.006414 0.368173 2 Cl 0.368173 -0.006414 3 Br 0.251927 0.251927 4 Br 0.251927 0.251927 5 Cl -0.006219 0.420562 6 Cl 0.420562 -0.006219 7 Al 11.355201 -0.061075 8 Al -0.061075 11.355201 Mulliken charges: 1 1 Cl -0.293059 2 Cl -0.293059 3 Br 0.048622 4 Br 0.048622 5 Cl -0.181481 6 Cl -0.181481 7 Al 0.425918 8 Al 0.425918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.293059 2 Cl -0.293059 3 Br 0.048622 4 Br 0.048622 5 Cl -0.181481 6 Cl -0.181481 7 Al 0.425918 8 Al 0.425918 Electronic spatial extent (au): = 3271.4706 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= -117.3129 YY= -121.0694 ZZ= -101.1212 XY= 4.2776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1451 YY= -7.9016 ZZ= 12.0466 XY= 4.2776 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= -1266.9242 YYYY= -2909.9870 ZZZZ= -589.1214 XXXY= 73.0855 XXXZ= 0.0000 YYYX= 90.7694 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -728.7176 XXZZ= -315.4382 YYZZ= -543.5735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.2506 N-N= 7.536134317051D+02 E-N=-7.091700622561D+03 KE= 2.329901437146D+03 Symmetry AG KE= 1.051163667734D+03 Symmetry BG KE= 1.136414542245D+02 Symmetry AU KE= 1.131220271525D+02 Symmetry BU KE= 1.051974288034D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.539826 137.060249 2 (BU)--O -101.539821 137.060911 3 (AG)--O -101.526078 137.061185 4 (BU)--O -101.526074 137.061751 5 (AG)--O -56.163462 79.223662 6 (BU)--O -56.163460 79.223809 7 (AG)--O -9.473647 21.704639 8 (BU)--O -9.473633 21.706382 9 (AG)--O -9.457222 21.708224 10 (BU)--O -9.457210 21.709750 11 (BU)--O -7.233249 20.535176 12 (AG)--O -7.233247 20.535436 13 (BG)--O -7.228571 20.546359 14 (AU)--O -7.228567 20.547009 15 (BU)--O -7.228433 20.543717 16 (AG)--O -7.228422 20.545616 17 (BU)--O -7.217416 20.539771 18 (AG)--O -7.217415 20.539881 19 (BG)--O -7.212193 20.548691 20 (AU)--O -7.212190 20.549199 21 (BU)--O -7.212062 20.546403 22 (AG)--O -7.212052 20.548232 23 (BU)--O -4.254440 10.835972 24 (AG)--O -4.254439 10.836253 25 (BG)--O -2.808750 9.808691 26 (AU)--O -2.808747 9.809127 27 (AG)--O -2.807903 9.801637 28 (BU)--O -2.807870 9.800321 29 (AG)--O -2.805026 9.805586 30 (BU)--O -2.805018 9.806799 31 (AG)--O -0.896276 0.591797 32 (AU)--O -0.856483 0.508292 33 (BU)--O -0.840765 3.028912 34 (AG)--O -0.837292 2.971958 35 (BU)--O -0.810261 3.067940 36 (AG)--O -0.809277 3.062776 37 (BU)--O -0.524380 1.248271 38 (AG)--O -0.507600 0.952954 39 (BG)--O -0.466122 0.819933 40 (BU)--O -0.435991 1.173641 41 (AG)--O -0.431399 1.994578 42 (BU)--O -0.406290 1.820177 43 (AU)--O -0.394416 0.850209 44 (AG)--O -0.393079 2.193171 45 (BG)--O -0.391384 0.817311 46 (BU)--O -0.370907 1.889221 47 (AU)--O -0.358986 2.100405 48 (AG)--O -0.355537 2.177994 49 (BU)--O -0.350844 2.160112 50 (BG)--O -0.347365 2.096595 51 (AU)--O -0.333887 2.196773 52 (AG)--O -0.329797 2.266003 53 (BG)--O -0.328065 2.183148 54 (BU)--O -0.326469 2.228109 55 (AG)--V -0.068431 1.922124 56 (BU)--V -0.046844 2.147526 57 (AU)--V -0.030756 1.225430 58 (BU)--V 0.003085 1.268832 59 (AG)--V 0.028742 1.096517 60 (BU)--V 0.033945 1.147019 61 (AG)--V 0.034512 1.295078 62 (BG)--V 0.038111 1.136881 63 (AG)--V 0.087662 1.055451 64 (BG)--V 0.116434 1.195390 65 (BU)--V 0.130078 1.231355 66 (BU)--V 0.144949 1.516555 67 (AU)--V 0.149589 1.112807 68 (AG)--V 0.167476 1.405365 69 (AG)--V 0.183110 1.588726 70 (BU)--V 0.195382 0.973680 71 (AG)--V 0.302118 1.334839 72 (AG)--V 0.330539 1.631573 73 (BU)--V 0.331011 1.720923 74 (AU)--V 0.333501 1.657744 75 (BG)--V 0.343921 1.779351 76 (AG)--V 0.347241 1.561914 77 (BU)--V 0.365515 1.809380 78 (AU)--V 0.401516 1.397280 79 (BG)--V 0.414789 1.388536 80 (BU)--V 0.424317 1.610846 81 (AG)--V 0.426738 1.728293 82 (BG)--V 0.444353 1.573402 83 (AU)--V 0.462794 2.411920 84 (BU)--V 0.464111 2.231837 85 (AG)--V 0.485999 2.526145 86 (AG)--V 0.500711 2.500921 87 (BU)--V 0.512480 2.010352 88 (AU)--V 0.539711 2.335189 89 (BG)--V 0.549531 2.225614 90 (BU)--V 0.552563 2.391712 91 (BG)--V 0.557880 2.320427 92 (AG)--V 0.581483 2.862429 93 (BU)--V 0.601332 2.760116 94 (AG)--V 0.608354 2.542321 95 (BU)--V 0.611832 2.558598 96 (BG)--V 0.617998 1.509332 97 (AU)--V 0.644146 1.829212 98 (BU)--V 0.650039 2.964047 99 (AG)--V 0.682425 2.933145 100 (BU)--V 0.684454 2.141568 101 (AG)--V 0.707838 2.953721 102 (BU)--V 0.784384 2.114659 103 (AG)--V 0.850848 2.629251 104 (AU)--V 0.851191 2.621614 105 (BG)--V 0.852158 2.621177 106 (BU)--V 0.852322 2.625605 107 (BG)--V 0.869637 2.627045 108 (AU)--V 0.869818 2.625428 109 (AG)--V 0.870242 2.627913 110 (BU)--V 0.873901 2.628838 111 (BU)--V 0.889929 2.704128 112 (AG)--V 0.894749 2.756880 113 (AU)--V 0.903940 2.657702 114 (BG)--V 0.915393 2.649008 115 (AU)--V 0.931779 2.654110 116 (BG)--V 0.936728 2.652199 117 (AG)--V 0.962102 2.739203 118 (BU)--V 1.000924 2.701985 119 (AG)--V 1.143098 2.988835 120 (BU)--V 1.158711 2.987880 121 (AG)--V 1.240724 3.164328 122 (BU)--V 1.247816 3.163698 123 (AU)--V 19.343305 4.370031 124 (AG)--V 20.077341 4.442320 Total kinetic energy from orbitals= 2.329901437146D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.88531 2 Cl 1 S Cor( 2S) 1.99985 -9.78712 3 Cl 1 S Val( 3S) 1.91053 -1.05402 4 Cl 1 S Ryd( 4S) 0.00023 0.66833 5 Cl 1 px Cor( 2p) 1.99997 -7.21286 6 Cl 1 px Val( 3p) 1.76221 -0.34021 7 Cl 1 px Ryd( 4p) 0.00062 0.51678 8 Cl 1 py Cor( 2p) 1.99998 -7.21031 9 Cl 1 py Val( 3p) 1.88739 -0.32980 10 Cl 1 py Ryd( 4p) 0.00030 0.55534 11 Cl 1 pz Cor( 2p) 1.99999 -7.20922 12 Cl 1 pz Val( 3p) 1.94211 -0.32576 13 Cl 1 pz Ryd( 4p) 0.00021 0.51233 14 Cl 1 dxy Ryd( 3d) 0.00177 0.94782 15 Cl 1 dxz Ryd( 3d) 0.00062 0.87717 16 Cl 1 dyz Ryd( 3d) 0.00024 0.87115 17 Cl 1 dx2y2 Ryd( 3d) 0.00118 0.90640 18 Cl 1 dz2 Ryd( 3d) 0.00067 0.90282 19 Cl 2 S Cor( 1S) 2.00000 -100.88531 20 Cl 2 S Cor( 2S) 1.99985 -9.78712 21 Cl 2 S Val( 3S) 1.91053 -1.05402 22 Cl 2 S Ryd( 4S) 0.00023 0.66833 23 Cl 2 px Cor( 2p) 1.99997 -7.21286 24 Cl 2 px Val( 3p) 1.76221 -0.34021 25 Cl 2 px Ryd( 4p) 0.00062 0.51678 26 Cl 2 py Cor( 2p) 1.99998 -7.21031 27 Cl 2 py Val( 3p) 1.88739 -0.32980 28 Cl 2 py Ryd( 4p) 0.00030 0.55534 29 Cl 2 pz Cor( 2p) 1.99999 -7.20922 30 Cl 2 pz Val( 3p) 1.94211 -0.32576 31 Cl 2 pz Ryd( 4p) 0.00021 0.51233 32 Cl 2 dxy Ryd( 3d) 0.00177 0.94782 33 Cl 2 dxz Ryd( 3d) 0.00062 0.87717 34 Cl 2 dyz Ryd( 3d) 0.00024 0.87115 35 Cl 2 dx2y2 Ryd( 3d) 0.00118 0.90640 36 Cl 2 dz2 Ryd( 3d) 0.00067 0.90282 37 Br 3 S Val( 4S) 1.82818 -0.75905 38 Br 3 S Ryd( 5S) 0.00008 19.39506 39 Br 3 px Val( 4p) 1.93061 -0.37974 40 Br 3 px Ryd( 5p) 0.00022 0.55008 41 Br 3 py Val( 4p) 1.68261 -0.39705 42 Br 3 py Ryd( 5p) 0.00012 0.63959 43 Br 3 pz Val( 4p) 1.82163 -0.40532 44 Br 3 pz Ryd( 5p) 0.00037 0.57652 45 Br 4 S Val( 4S) 1.82818 -0.75905 46 Br 4 S Ryd( 5S) 0.00008 19.39506 47 Br 4 px Val( 4p) 1.93061 -0.37974 48 Br 4 px Ryd( 5p) 0.00022 0.55008 49 Br 4 py Val( 4p) 1.68261 -0.39705 50 Br 4 py Ryd( 5p) 0.00012 0.63959 51 Br 4 pz Val( 4p) 1.82163 -0.40532 52 Br 4 pz Ryd( 5p) 0.00037 0.57652 53 Cl 5 S Cor( 1S) 2.00000 -100.89174 54 Cl 5 S Cor( 2S) 1.99977 -9.76908 55 Cl 5 S Val( 3S) 1.88385 -1.09875 56 Cl 5 S Ryd( 4S) 0.00022 0.67818 57 Cl 5 px Cor( 2p) 1.99995 -7.22791 58 Cl 5 px Val( 3p) 1.77644 -0.37054 59 Cl 5 px Ryd( 4p) 0.00115 0.49069 60 Cl 5 py Cor( 2p) 1.99997 -7.22538 61 Cl 5 py Val( 3p) 1.88928 -0.35199 62 Cl 5 py Ryd( 4p) 0.00048 0.54847 63 Cl 5 pz Cor( 2p) 1.99999 -7.22462 64 Cl 5 pz Val( 3p) 1.92480 -0.34589 65 Cl 5 pz Ryd( 4p) 0.00035 0.50505 66 Cl 5 dxy Ryd( 3d) 0.00221 0.97396 67 Cl 5 dxz Ryd( 3d) 0.00098 0.87534 68 Cl 5 dyz Ryd( 3d) 0.00035 0.85631 69 Cl 5 dx2y2 Ryd( 3d) 0.00172 0.92331 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90289 71 Cl 6 S Cor( 1S) 2.00000 -100.89174 72 Cl 6 S Cor( 2S) 1.99977 -9.76908 73 Cl 6 S Val( 3S) 1.88385 -1.09875 74 Cl 6 S Ryd( 4S) 0.00022 0.67818 75 Cl 6 px Cor( 2p) 1.99995 -7.22791 76 Cl 6 px Val( 3p) 1.77644 -0.37054 77 Cl 6 px Ryd( 4p) 0.00115 0.49069 78 Cl 6 py Cor( 2p) 1.99997 -7.22538 79 Cl 6 py Val( 3p) 1.88928 -0.35199 80 Cl 6 py Ryd( 4p) 0.00048 0.54847 81 Cl 6 pz Cor( 2p) 1.99999 -7.22462 82 Cl 6 pz Val( 3p) 1.92480 -0.34589 83 Cl 6 pz Ryd( 4p) 0.00035 0.50505 84 Cl 6 dxy Ryd( 3d) 0.00221 0.97396 85 Cl 6 dxz Ryd( 3d) 0.00098 0.87534 86 Cl 6 dyz Ryd( 3d) 0.00035 0.85631 87 Cl 6 dx2y2 Ryd( 3d) 0.00172 0.92331 88 Cl 6 dz2 Ryd( 3d) 0.00084 0.90289 89 Al 7 S Cor( 1S) 2.00000 -55.55729 90 Al 7 S Cor( 2S) 1.99939 -4.82327 91 Al 7 S Val( 3S) 0.64628 -0.23491 92 Al 7 S Ryd( 4S) 0.00126 0.19568 93 Al 7 px Cor( 2p) 1.99997 -2.80165 94 Al 7 px Val( 3p) 0.35970 -0.04899 95 Al 7 px Ryd( 4p) 0.00632 0.16571 96 Al 7 py Cor( 2p) 1.99996 -2.80467 97 Al 7 py Val( 3p) 0.33747 -0.03116 98 Al 7 py Ryd( 4p) 0.00568 0.20412 99 Al 7 pz Cor( 2p) 1.99992 -2.80621 100 Al 7 pz Val( 3p) 0.32416 -0.03907 101 Al 7 pz Ryd( 4p) 0.00737 0.17131 102 Al 7 dxy Ryd( 3d) 0.01332 0.49194 103 Al 7 dxz Ryd( 3d) 0.00833 0.39758 104 Al 7 dyz Ryd( 3d) 0.01515 0.50092 105 Al 7 dx2y2 Ryd( 3d) 0.01675 0.46522 106 Al 7 dz2 Ryd( 3d) 0.00494 0.44782 107 Al 8 S Cor( 1S) 2.00000 -55.55729 108 Al 8 S Cor( 2S) 1.99939 -4.82327 109 Al 8 S Val( 3S) 0.64628 -0.23491 110 Al 8 S Ryd( 4S) 0.00126 0.19568 111 Al 8 px Cor( 2p) 1.99997 -2.80165 112 Al 8 px Val( 3p) 0.35970 -0.04899 113 Al 8 px Ryd( 4p) 0.00632 0.16571 114 Al 8 py Cor( 2p) 1.99996 -2.80467 115 Al 8 py Val( 3p) 0.33747 -0.03116 116 Al 8 py Ryd( 4p) 0.00568 0.20412 117 Al 8 pz Cor( 2p) 1.99992 -2.80621 118 Al 8 pz Val( 3p) 0.32416 -0.03907 119 Al 8 pz Ryd( 4p) 0.00737 0.17131 120 Al 8 dxy Ryd( 3d) 0.01332 0.49194 121 Al 8 dxz Ryd( 3d) 0.00833 0.39758 122 Al 8 dyz Ryd( 3d) 0.01515 0.50092 123 Al 8 dx2y2 Ryd( 3d) 0.01675 0.46522 124 Al 8 dz2 Ryd( 3d) 0.00494 0.44782 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.50787 9.99980 7.50224 0.00584 17.50787 Cl 2 -0.50787 9.99980 7.50224 0.00584 17.50787 Br 3 -0.26382 28.00000 7.26303 0.00078 35.26382 Br 4 -0.26382 28.00000 7.26303 0.00078 35.26382 Cl 5 -0.48236 9.99969 7.47438 0.00829 17.48236 Cl 6 -0.48236 9.99969 7.47438 0.00829 17.48236 Al 7 1.25405 9.99923 1.66761 0.07911 11.74595 Al 8 1.25405 9.99923 1.66761 0.07911 11.74595 ======================================================================= * Total * 0.00000 115.99743 47.81452 0.18805 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99743 ( 99.9957% of 60) Valence 47.81452 ( 99.6136% of 48) Natural Minimal Basis 163.81195 ( 99.8853% of 164) Natural Rydberg Basis 0.18805 ( 0.1147% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.91)3p( 5.59) Cl 2 [core]3S( 1.91)3p( 5.59) Br 3 [core]4S( 1.83)4p( 5.43) Br 4 [core]4S( 1.83)4p( 5.43) Cl 5 [core]3S( 1.88)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.88)3p( 5.59)3d( 0.01) Al 7 [core]3S( 0.65)3p( 1.02)3d( 0.06)4p( 0.02) Al 8 [core]3S( 0.65)3p( 1.02)3d( 0.06)4p( 0.02) 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) 1.90 163.01430 0.98570 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99738 ( 99.996% of 60) Valence Lewis 47.01692 ( 97.952% of 48) ================== ============================ Total Lewis 163.01430 ( 99.399% of 164) ----------------------------------------------------- Valence non-Lewis 0.80278 ( 0.490% of 164) Rydberg non-Lewis 0.18292 ( 0.112% of 164) ================== ============================ Total non-Lewis 0.98570 ( 0.601% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97636) BD ( 1)Cl 1 -Al 8 ( 81.55%) 0.9031*Cl 1 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 -0.4637 -0.0060 0.0000 0.7697 -0.0170 0.0000 -0.4365 0.0075 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 -0.0169 0.0197 ( 18.45%) 0.4295*Al 8 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 0.0001 -0.5316 -0.0075 0.0000 -0.7025 -0.0313 0.0000 0.4512 0.0202 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 -0.0773 0.0547 2. (1.97636) BD ( 1)Cl 2 -Al 7 ( 81.55%) 0.9031*Cl 2 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 0.4637 0.0060 0.0000 0.7697 -0.0170 0.0000 -0.4365 0.0075 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0169 -0.0197 ( 18.45%) 0.4295*Al 7 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 -0.0001 0.5316 0.0075 0.0000 -0.7025 -0.0313 0.0000 0.4512 0.0202 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0773 -0.0547 3. (1.96400) BD ( 1)Br 3 -Al 7 ( 84.57%) 0.9196*Br 3 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 -0.0175 0.0002 0.7069 0.0018 -0.5048 -0.0089 ( 15.43%) 0.3928*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 0.0002 0.6869 0.0481 -0.0005 0.0001 -0.1610 -0.0950 0.0414 4. (1.96400) BD ( 1)Br 3 -Al 8 ( 84.57%) 0.9196*Br 3 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 -0.0175 0.0002 0.7069 0.0018 0.5048 0.0089 ( 15.43%) 0.3928*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 -0.0002 -0.6869 -0.0481 0.0005 0.0001 -0.1610 0.0950 -0.0414 5. (1.96400) BD ( 1)Br 4 -Al 7 ( 84.57%) 0.9196*Br 4 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 -0.0175 0.0002 0.7069 0.0018 0.5048 0.0089 ( 15.43%) 0.3928*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 -0.0002 -0.6869 -0.0481 -0.0005 -0.0001 0.1610 -0.0950 0.0414 6. (1.96400) BD ( 1)Br 4 -Al 8 ( 84.57%) 0.9196*Br 4 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 -0.0175 0.0002 0.7069 0.0018 -0.5048 -0.0089 ( 15.43%) 0.3928*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 0.0002 0.6869 0.0481 0.0005 -0.0001 0.1610 0.0950 -0.0414 7. (1.97910) BD ( 1)Cl 5 -Al 8 ( 82.22%) 0.9068*Cl 5 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 0.5404 -0.0006 0.0000 0.7465 -0.0235 0.0000 0.3848 -0.0100 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0202 -0.0213 ( 17.78%) 0.4216*Al 8 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 -0.0001 0.5471 -0.0137 0.0000 -0.6937 -0.0368 0.0000 -0.4384 -0.0236 0.0000 0.0000 0.0000 0.1123 0.0000 0.0000 0.0902 -0.0663 8. (1.97910) BD ( 1)Cl 6 -Al 7 ( 82.22%) 0.9068*Cl 6 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 -0.5404 0.0006 0.0000 0.7465 -0.0235 0.0000 0.3848 -0.0100 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 -0.0202 0.0213 ( 17.78%) 0.4216*Al 7 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 0.0001 -0.5471 0.0137 0.0000 -0.6937 -0.0368 0.0000 -0.4384 -0.0236 0.0000 0.0000 0.0000 -0.1123 0.0000 0.0000 -0.0902 0.0663 9. (2.00000) CR ( 1)Cl 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. (1.99985) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 12. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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 13. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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. (1.99985) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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 18. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (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 21. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (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 25. (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 26. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (2.00000) CR ( 1)Al 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99937) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 31. (1.99997) CR ( 3)Al 7 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 32. (1.99996) CR ( 4)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99992) CR ( 5)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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. (1.99937) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 36. (1.99997) CR ( 3)Al 8 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 37. (1.99996) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99992) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 39. (1.98788) LP ( 1)Cl 1 s( 78.47%)p 0.27( 21.52%)d 0.00( 0.01%) 0.0000 -0.0003 0.8858 -0.0023 0.0001 0.3970 -0.0056 -0.0001 -0.2400 0.0030 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0034 0.0045 40. (1.94728) LP ( 2)Cl 1 s( 0.01%)p99.99( 99.95%)d 3.13( 0.04%) 0.0000 0.0000 0.0115 0.0002 0.0000 0.4984 0.0038 0.0000 0.8666 0.0064 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0180 -0.0004 41. (1.94305) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0091 0.0000 -0.0172 0.0103 0.0000 0.0000 42. (1.98788) LP ( 1)Cl 2 s( 78.47%)p 0.27( 21.52%)d 0.00( 0.01%) 0.0000 -0.0003 0.8858 -0.0023 -0.0001 -0.3970 0.0056 0.0001 0.2400 -0.0030 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0034 0.0045 43. (1.94728) LP ( 2)Cl 2 s( 0.01%)p99.99( 99.95%)d 3.13( 0.04%) 0.0000 0.0000 0.0115 0.0002 0.0000 -0.4984 -0.0038 0.0000 -0.8666 -0.0064 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0180 -0.0004 44. (1.94305) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0091 0.0000 0.0172 -0.0103 0.0000 0.0000 45. (1.97552) LP ( 1)Br 3 s( 50.97%)p 0.96( 49.03%) 0.7140 0.0000 0.0000 0.0000 0.0000 0.0000 0.7002 0.0000 46. (1.93094) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9996 -0.0095 0.0247 -0.0001 0.0000 0.0000 47. (1.97552) LP ( 1)Br 4 s( 50.97%)p 0.96( 49.03%) 0.7140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7002 0.0000 48. (1.93094) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9996 -0.0095 0.0247 -0.0001 0.0000 0.0000 49. (1.98446) LP ( 1)Cl 5 s( 70.62%)p 0.42( 29.37%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0006 -0.0002 -0.4581 0.0080 -0.0001 -0.2893 0.0034 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0052 0.0068 50. (1.92959) LP ( 2)Cl 5 s( 0.16%)p99.99( 99.78%)d 0.40( 0.06%) 0.0000 0.0000 0.0397 0.0004 0.0000 -0.4803 -0.0051 0.0000 0.8758 0.0096 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0216 -0.0006 51. (1.92629) 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 0.0120 0.0000 0.0218 0.0123 0.0000 0.0000 52. (1.98446) LP ( 1)Cl 6 s( 70.62%)p 0.42( 29.37%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0006 0.0002 0.4581 -0.0080 0.0001 0.2893 -0.0034 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0052 0.0068 53. (1.92959) LP ( 2)Cl 6 s( 0.16%)p99.99( 99.78%)d 0.40( 0.06%) 0.0000 0.0000 0.0397 0.0004 0.0000 0.4803 0.0051 0.0000 -0.8758 -0.0096 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0216 -0.0006 54. (1.92629) 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 0.0120 0.0000 -0.0218 -0.0123 0.0000 0.0000 55. (0.00028) RY*( 1)Cl 1 s( 59.78%)p 0.50( 30.18%)d 0.17( 10.03%) 0.0000 0.0000 -0.0016 0.7732 0.0000 0.0002 -0.1684 0.0000 -0.0092 0.5229 0.0000 0.0000 0.0000 -0.2884 0.0000 0.0000 -0.1290 -0.0223 56. (0.00012) RY*( 2)Cl 1 s( 0.60%)p84.80( 51.12%)d80.10( 48.28%) 0.0000 0.0000 -0.0053 0.0775 0.0000 0.0157 0.6447 0.0000 -0.0243 -0.3078 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 -0.4348 -0.1536 57. (0.00009) RY*( 3)Cl 1 s( 0.30%)p40.04( 11.90%)d99.99( 87.80%) 58. (0.00008) RY*( 4)Cl 1 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 59. (0.00005) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 60. (0.00003) RY*( 6)Cl 1 s( 4.01%)p19.28( 77.34%)d 4.65( 18.65%) 61. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 62. (0.00001) RY*( 8)Cl 1 s( 34.84%)p 0.76( 26.32%)d 1.11( 38.83%) 63. (0.00000) RY*( 9)Cl 1 s( 0.47%)p 7.06( 3.33%)d99.99( 96.20%) 64. (0.00028) RY*( 1)Cl 2 s( 59.78%)p 0.50( 30.18%)d 0.17( 10.03%) 0.0000 0.0000 -0.0016 0.7732 0.0000 -0.0002 0.1684 0.0000 0.0092 -0.5229 0.0000 0.0000 0.0000 -0.2884 0.0000 0.0000 -0.1290 -0.0223 65. (0.00012) RY*( 2)Cl 2 s( 0.60%)p84.80( 51.12%)d80.10( 48.28%) 0.0000 0.0000 -0.0053 0.0775 0.0000 -0.0157 -0.6447 0.0000 0.0243 0.3078 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 -0.4348 -0.1536 66. (0.00009) RY*( 3)Cl 2 s( 0.30%)p40.04( 11.90%)d99.99( 87.80%) 67. (0.00008) RY*( 4)Cl 2 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 68. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 69. (0.00003) RY*( 6)Cl 2 s( 4.01%)p19.28( 77.34%)d 4.65( 18.65%) 70. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 71. (0.00001) RY*( 8)Cl 2 s( 34.84%)p 0.76( 26.32%)d 1.11( 38.83%) 72. (0.00000) RY*( 9)Cl 2 s( 0.47%)p 7.06( 3.33%)d99.99( 96.20%) 73. (0.00019) RY*( 1)Br 3 s( 26.59%)p 2.76( 73.41%) -0.0078 0.5156 0.0000 0.0000 0.0000 0.0000 0.0080 -0.8567 74. (0.00011) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0812 -0.0025 0.9967 0.0000 0.0000 75. (0.00004) RY*( 3)Br 3 s( 73.42%)p 0.36( 26.58%) 76. (0.00004) RY*( 4)Br 3 s( 0.00%)p 1.00(100.00%) 77. (0.00019) RY*( 1)Br 4 s( 26.59%)p 2.76( 73.41%) -0.0078 0.5156 0.0000 0.0000 0.0000 0.0000 -0.0080 0.8567 78. (0.00011) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0812 -0.0025 0.9967 0.0000 0.0000 79. (0.00004) RY*( 3)Br 4 s( 73.42%)p 0.36( 26.58%) 80. (0.00004) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 81. (0.00029) RY*( 1)Cl 5 s( 72.37%)p 0.15( 11.19%)d 0.23( 16.44%) 0.0000 0.0000 -0.0008 0.8507 0.0000 0.0049 0.0913 0.0000 -0.0108 0.3217 0.0000 0.0000 0.0000 0.3521 0.0000 0.0000 -0.2007 0.0124 82. (0.00019) RY*( 2)Cl 5 s( 0.56%)p89.13( 49.55%)d89.75( 49.89%) 0.0000 0.0000 0.0069 0.0742 0.0000 0.0174 0.4729 0.0000 0.0253 0.5205 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.4583 0.1342 83. (0.00013) RY*( 3)Cl 5 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.4558 0.0000 -0.6845 -0.5688 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.19%)p99.99( 26.33%)d99.99( 73.48%) 0.0000 0.0000 -0.0114 0.0423 0.0000 -0.0396 -0.4754 0.0000 -0.0130 0.1884 0.0000 0.0000 0.0000 0.2598 0.0000 0.0000 0.6937 -0.4315 85. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 86. (0.00004) RY*( 6)Cl 5 s( 3.76%)p19.66( 73.94%)d 5.93( 22.30%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 2.26%)d43.22( 97.74%) 88. (0.00001) RY*( 8)Cl 5 s( 22.07%)p 1.40( 31.00%)d 2.13( 46.93%) 89. (0.00000) RY*( 9)Cl 5 s( 1.07%)p 7.67( 8.24%)d84.51( 90.69%) 90. (0.00029) RY*( 1)Cl 6 s( 72.37%)p 0.15( 11.19%)d 0.23( 16.44%) 0.0000 0.0000 -0.0008 0.8507 0.0000 -0.0049 -0.0913 0.0000 0.0108 -0.3217 0.0000 0.0000 0.0000 0.3521 0.0000 0.0000 -0.2007 0.0124 91. (0.00019) RY*( 2)Cl 6 s( 0.56%)p89.13( 49.55%)d89.75( 49.89%) 0.0000 0.0000 0.0069 0.0742 0.0000 -0.0174 -0.4729 0.0000 -0.0253 -0.5205 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.4583 0.1342 92. (0.00013) RY*( 3)Cl 6 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.4558 0.0000 0.6845 0.5688 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.19%)p99.99( 26.33%)d99.99( 73.48%) 0.0000 0.0000 -0.0114 0.0423 0.0000 0.0396 0.4754 0.0000 0.0130 -0.1884 0.0000 0.0000 0.0000 0.2598 0.0000 0.0000 0.6937 -0.4315 94. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 95. (0.00004) RY*( 6)Cl 6 s( 3.76%)p19.66( 73.94%)d 5.93( 22.30%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 2.26%)d43.22( 97.74%) 97. (0.00001) RY*( 8)Cl 6 s( 22.07%)p 1.40( 31.00%)d 2.13( 46.93%) 98. (0.00000) RY*( 9)Cl 6 s( 1.07%)p 7.67( 8.24%)d84.51( 90.69%) 99. (0.02470) RY*( 1)Al 7 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2300 -0.4857 0.0000 0.1088 0.8363 0.0000 0.0000 100. (0.02419) RY*( 2)Al 7 s( 0.43%)p47.85( 20.72%)d99.99( 78.85%) 0.0000 0.0000 -0.0151 0.0640 0.0000 0.0011 0.0402 0.0000 -0.1938 0.4099 0.0000 0.0000 0.0000 -0.0960 0.0000 0.0000 0.8464 -0.2507 101. (0.01895) RY*( 3)Al 7 s( 0.34%)p63.11( 21.61%)d99.99( 78.05%) 0.0000 0.0000 0.0106 0.0575 0.0000 0.1564 -0.4275 0.0000 0.0189 -0.0922 0.0000 0.0000 0.0000 -0.8823 0.0000 0.0000 -0.0233 0.0399 102. (0.00834) RY*( 4)Al 7 s( 0.00%)p 1.00( 5.02%)d18.91( 94.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.2237 0.0000 0.9745 0.0070 0.0000 0.0000 103. (0.00416) RY*( 5)Al 7 s( 2.01%)p39.15( 78.67%)d 9.61( 19.32%) 0.0000 0.0000 -0.0004 0.1418 0.0000 -0.0185 -0.8760 0.0000 0.0012 0.1381 0.0000 0.0000 0.0000 0.4202 0.0000 0.0000 0.0475 0.1199 104. (0.00315) RY*( 6)Al 7 s( 4.70%)p 0.61( 2.88%)d19.64( 92.42%) 0.0000 0.0000 0.0237 0.2156 0.0000 0.0050 0.1623 0.0000 0.0492 -0.0005 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 0.2589 0.9254 105. (0.00286) RY*( 7)Al 7 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.8423 0.0000 -0.1960 0.4988 0.0000 0.0000 106. (0.00238) RY*( 8)Al 7 s( 0.60%)p99.99( 80.12%)d32.39( 19.29%) 0.0000 0.0000 -0.0060 0.0769 0.0000 0.0167 0.0869 0.0000 0.0546 0.8890 0.0000 0.0000 0.0000 -0.1113 0.0000 0.0000 -0.4176 0.0780 107. (0.00084) RY*( 9)Al 7 s( 91.98%)p 0.03( 2.49%)d 0.06( 5.53%) 0.0000 0.0000 -0.0083 0.9590 0.0000 0.0063 0.1098 0.0000 0.0076 -0.1131 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 -0.0846 -0.2189 108. (0.02470) RY*( 1)Al 8 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2300 0.4857 0.0000 0.1088 0.8363 0.0000 0.0000 109. (0.02419) RY*( 2)Al 8 s( 0.43%)p47.85( 20.72%)d99.99( 78.85%) 0.0000 0.0000 -0.0151 0.0640 0.0000 -0.0011 -0.0402 0.0000 0.1938 -0.4099 0.0000 0.0000 0.0000 -0.0960 0.0000 0.0000 0.8464 -0.2507 110. (0.01895) RY*( 3)Al 8 s( 0.34%)p63.11( 21.61%)d99.99( 78.05%) 0.0000 0.0000 0.0106 0.0575 0.0000 -0.1564 0.4275 0.0000 -0.0189 0.0922 0.0000 0.0000 0.0000 -0.8823 0.0000 0.0000 -0.0233 0.0399 111. (0.00834) RY*( 4)Al 8 s( 0.00%)p 1.00( 5.02%)d18.91( 94.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.2237 0.0000 0.9745 0.0070 0.0000 0.0000 112. (0.00416) RY*( 5)Al 8 s( 2.01%)p39.15( 78.67%)d 9.61( 19.32%) 0.0000 0.0000 -0.0004 0.1418 0.0000 0.0185 0.8760 0.0000 -0.0012 -0.1381 0.0000 0.0000 0.0000 0.4202 0.0000 0.0000 0.0475 0.1199 113. (0.00315) RY*( 6)Al 8 s( 4.70%)p 0.61( 2.88%)d19.64( 92.42%) 0.0000 0.0000 0.0237 0.2156 0.0000 -0.0050 -0.1623 0.0000 -0.0492 0.0005 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 0.2589 0.9254 114. (0.00286) RY*( 7)Al 8 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.8423 0.0000 0.1960 -0.4988 0.0000 0.0000 115. (0.00238) RY*( 8)Al 8 s( 0.60%)p99.99( 80.12%)d32.39( 19.29%) 0.0000 0.0000 -0.0060 0.0769 0.0000 -0.0167 -0.0869 0.0000 -0.0546 -0.8890 0.0000 0.0000 0.0000 -0.1113 0.0000 0.0000 -0.4176 0.0780 116. (0.00084) RY*( 9)Al 8 s( 91.98%)p 0.03( 2.49%)d 0.06( 5.53%) 0.0000 0.0000 -0.0083 0.9590 0.0000 -0.0063 -0.1098 0.0000 -0.0076 0.1131 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 -0.0846 -0.2189 117. (0.09471) BD*( 1)Cl 1 -Al 8 ( 18.45%) 0.4295*Cl 1 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 0.4637 0.0060 0.0000 -0.7697 0.0170 0.0000 0.4365 -0.0075 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0169 -0.0197 ( 81.55%) -0.9031*Al 8 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 -0.0001 0.5316 0.0075 0.0000 0.7025 0.0313 0.0000 -0.4512 -0.0202 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0773 -0.0547 118. (0.09471) BD*( 1)Cl 2 -Al 7 ( 18.45%) 0.4295*Cl 2 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 -0.4637 -0.0060 0.0000 -0.7697 0.0170 0.0000 0.4365 -0.0075 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 -0.0169 0.0197 ( 81.55%) -0.9031*Al 7 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 0.0001 -0.5316 -0.0075 0.0000 0.7025 0.0313 0.0000 -0.4512 -0.0202 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 -0.0773 0.0547 119. (0.11332) BD*( 1)Br 3 -Al 7 ( 15.43%) 0.3928*Br 3 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 0.0175 -0.0002 -0.7069 -0.0018 0.5048 0.0089 ( 84.57%) -0.9196*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 -0.0002 -0.6869 -0.0481 0.0005 -0.0001 0.1610 0.0950 -0.0414 120. (0.11332) BD*( 1)Br 3 -Al 8 ( 15.43%) 0.3928*Br 3 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 0.0175 -0.0002 -0.7069 -0.0018 -0.5048 -0.0089 ( 84.57%) -0.9196*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 0.0002 0.6869 0.0481 -0.0005 -0.0001 0.1610 -0.0950 0.0414 121. (0.11332) BD*( 1)Br 4 -Al 7 ( 15.43%) 0.3928*Br 4 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 0.0175 -0.0002 -0.7069 -0.0018 -0.5048 -0.0089 ( 84.57%) -0.9196*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 0.0002 0.6869 0.0481 0.0005 0.0001 -0.1610 0.0950 -0.0414 122. (0.11332) BD*( 1)Br 4 -Al 8 ( 15.43%) 0.3928*Br 4 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 0.0175 -0.0002 -0.7069 -0.0018 0.5048 0.0089 ( 84.57%) -0.9196*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 -0.0002 -0.6869 -0.0481 -0.0005 0.0001 -0.1610 -0.0950 0.0414 123. (0.08003) BD*( 1)Cl 5 -Al 8 ( 17.78%) 0.4216*Cl 5 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 -0.5404 0.0006 0.0000 -0.7465 0.0235 0.0000 -0.3848 0.0100 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 -0.0202 0.0213 ( 82.22%) -0.9068*Al 8 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 0.0001 -0.5471 0.0137 0.0000 0.6937 0.0368 0.0000 0.4384 0.0236 0.0000 0.0000 0.0000 -0.1123 0.0000 0.0000 -0.0902 0.0663 124. (0.08003) BD*( 1)Cl 6 -Al 7 ( 17.78%) 0.4216*Cl 6 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 0.5404 -0.0006 0.0000 -0.7465 0.0235 0.0000 -0.3848 0.0100 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0202 -0.0213 ( 82.22%) -0.9068*Al 7 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 -0.0001 0.5471 -0.0137 0.0000 0.6937 0.0368 0.0000 0.4384 0.0236 0.0000 0.0000 0.0000 0.1123 0.0000 0.0000 0.0902 -0.0663 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 8 90.0 150.2 -- -- -- 90.0 327.3 2.9 2. BD ( 1)Cl 2 -Al 7 90.0 330.2 -- -- -- 90.0 147.3 2.9 3. BD ( 1)Br 3 -Al 7 135.1 90.0 125.9 91.4 9.2 36.4 269.0 8.5 4. BD ( 1)Br 3 -Al 8 135.1 270.0 125.9 271.4 9.2 36.4 89.0 8.5 5. BD ( 1)Br 4 -Al 7 44.9 90.0 54.1 91.4 9.2 143.6 269.0 8.5 6. BD ( 1)Br 4 -Al 8 44.9 270.0 54.1 271.4 9.2 143.6 89.0 8.5 7. BD ( 1)Cl 5 -Al 8 90.0 28.7 90.0 27.4 1.3 90.0 212.3 3.6 8. BD ( 1)Cl 6 -Al 7 90.0 208.7 90.0 207.4 1.3 90.0 32.3 3.6 40. LP ( 2)Cl 1 -- -- 90.0 60.1 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 240.1 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 3 -- -- 90.0 1.4 -- -- -- -- 47. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Br 4 -- -- 90.0 1.4 -- -- -- -- 49. LP ( 1)Cl 5 -- -- 90.0 212.4 -- -- -- -- 50. LP ( 2)Cl 5 -- -- 90.0 118.7 -- -- -- -- 51. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 6 -- -- 90.0 32.4 -- -- -- -- 53. LP ( 2)Cl 6 -- -- 90.0 298.7 -- -- -- -- 54. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Br 3 -Al 7 135.1 90.0 125.9 91.4 9.2 36.4 269.0 8.5 120. BD*( 1)Br 3 -Al 8 135.1 270.0 125.9 271.4 9.2 36.4 89.0 8.5 121. BD*( 1)Br 4 -Al 7 44.9 90.0 54.1 91.4 9.2 143.6 269.0 8.5 122. BD*( 1)Br 4 -Al 8 44.9 270.0 54.1 271.4 9.2 143.6 89.0 8.5 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.86 0.68 0.033 1. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.86 0.68 0.033 1. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Cl 5 -Al 8 0.87 0.72 0.023 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.86 0.68 0.033 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.86 0.68 0.033 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Cl 6 -Al 7 0.87 0.72 0.023 3. BD ( 1)Br 3 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.89 0.65 0.022 3. BD ( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.66 0.65 0.030 3. BD ( 1)Br 3 -Al 7 /120. BD*( 1)Br 3 -Al 8 0.59 0.67 0.018 3. BD ( 1)Br 3 -Al 7 /121. BD*( 1)Br 4 -Al 7 3.84 0.67 0.046 3. BD ( 1)Br 3 -Al 7 /122. BD*( 1)Br 4 -Al 8 2.48 0.67 0.037 3. BD ( 1)Br 3 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.62 0.71 0.019 3. BD ( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.72 0.71 0.031 4. BD ( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.66 0.65 0.030 4. BD ( 1)Br 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.89 0.65 0.022 4. BD ( 1)Br 3 -Al 8 /119. BD*( 1)Br 3 -Al 7 0.59 0.67 0.018 4. BD ( 1)Br 3 -Al 8 /121. BD*( 1)Br 4 -Al 7 2.48 0.67 0.037 4. BD ( 1)Br 3 -Al 8 /122. BD*( 1)Br 4 -Al 8 3.84 0.67 0.046 4. BD ( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.72 0.71 0.031 4. BD ( 1)Br 3 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.62 0.71 0.019 5. BD ( 1)Br 4 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.89 0.65 0.022 5. BD ( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.66 0.65 0.030 5. BD ( 1)Br 4 -Al 7 /119. BD*( 1)Br 3 -Al 7 3.84 0.67 0.046 5. BD ( 1)Br 4 -Al 7 /120. BD*( 1)Br 3 -Al 8 2.48 0.67 0.037 5. BD ( 1)Br 4 -Al 7 /122. BD*( 1)Br 4 -Al 8 0.59 0.67 0.018 5. BD ( 1)Br 4 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.62 0.71 0.019 5. BD ( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.72 0.71 0.031 6. BD ( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.66 0.65 0.030 6. BD ( 1)Br 4 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.89 0.65 0.022 6. BD ( 1)Br 4 -Al 8 /119. BD*( 1)Br 3 -Al 7 2.48 0.67 0.037 6. BD ( 1)Br 4 -Al 8 /120. BD*( 1)Br 3 -Al 8 3.84 0.67 0.046 6. BD ( 1)Br 4 -Al 8 /121. BD*( 1)Br 4 -Al 7 0.59 0.67 0.018 6. BD ( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.72 0.71 0.031 6. BD ( 1)Br 4 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.62 0.71 0.019 7. BD ( 1)Cl 5 -Al 8 /110. RY*( 3)Al 8 0.85 1.14 0.028 7. BD ( 1)Cl 5 -Al 8 /117. BD*( 1)Cl 1 -Al 8 0.67 0.78 0.021 7. BD ( 1)Cl 5 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.85 0.80 0.035 7. BD ( 1)Cl 5 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.85 0.80 0.035 8. BD ( 1)Cl 6 -Al 7 /101. RY*( 3)Al 7 0.85 1.14 0.028 8. BD ( 1)Cl 6 -Al 7 /118. BD*( 1)Cl 2 -Al 7 0.67 0.78 0.021 8. BD ( 1)Cl 6 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.85 0.80 0.035 8. BD ( 1)Cl 6 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.85 0.80 0.035 10. CR ( 2)Cl 1 /110. RY*( 3)Al 8 0.69 10.19 0.075 10. CR ( 2)Cl 1 /112. RY*( 5)Al 8 0.58 10.00 0.068 15. CR ( 2)Cl 2 /101. RY*( 3)Al 7 0.69 10.19 0.075 15. CR ( 2)Cl 2 /103. RY*( 5)Al 7 0.58 10.00 0.068 20. CR ( 2)Cl 5 /109. RY*( 2)Al 8 0.58 10.15 0.069 20. CR ( 2)Cl 5 /110. RY*( 3)Al 8 1.73 10.17 0.119 20. CR ( 2)Cl 5 /112. RY*( 5)Al 8 0.76 9.98 0.078 25. CR ( 2)Cl 6 /100. RY*( 2)Al 7 0.58 10.15 0.069 25. CR ( 2)Cl 6 /101. RY*( 3)Al 7 1.73 10.17 0.119 25. CR ( 2)Cl 6 /103. RY*( 5)Al 7 0.76 9.98 0.078 30. CR ( 2)Al 7 /118. BD*( 1)Cl 2 -Al 7 0.84 4.87 0.059 30. CR ( 2)Al 7 /120. BD*( 1)Br 3 -Al 8 0.94 4.89 0.062 30. CR ( 2)Al 7 /122. BD*( 1)Br 4 -Al 8 0.94 4.89 0.062 35. CR ( 2)Al 8 /117. BD*( 1)Cl 1 -Al 8 0.84 4.87 0.059 35. CR ( 2)Al 8 /119. BD*( 1)Br 3 -Al 7 0.94 4.89 0.062 35. CR ( 2)Al 8 /121. BD*( 1)Br 4 -Al 7 0.94 4.89 0.062 39. LP ( 1)Cl 1 /110. RY*( 3)Al 8 0.60 1.31 0.025 39. LP ( 1)Cl 1 /112. RY*( 5)Al 8 1.18 1.12 0.033 39. LP ( 1)Cl 1 /123. BD*( 1)Cl 5 -Al 8 0.85 1.01 0.027 40. LP ( 2)Cl 1 /109. RY*( 2)Al 8 1.46 0.70 0.029 40. LP ( 2)Cl 1 /120. BD*( 1)Br 3 -Al 8 2.22 0.39 0.027 40. LP ( 2)Cl 1 /122. BD*( 1)Br 4 -Al 8 2.22 0.39 0.027 40. LP ( 2)Cl 1 /123. BD*( 1)Cl 5 -Al 8 5.08 0.43 0.042 41. LP ( 3)Cl 1 /108. RY*( 1)Al 8 0.86 0.68 0.022 41. LP ( 3)Cl 1 /111. RY*( 4)Al 8 1.19 0.71 0.026 41. LP ( 3)Cl 1 /120. BD*( 1)Br 3 -Al 8 4.44 0.39 0.038 41. LP ( 3)Cl 1 /122. BD*( 1)Br 4 -Al 8 4.44 0.39 0.038 42. LP ( 1)Cl 2 /101. RY*( 3)Al 7 0.60 1.31 0.025 42. LP ( 1)Cl 2 /103. RY*( 5)Al 7 1.18 1.12 0.033 42. LP ( 1)Cl 2 /124. BD*( 1)Cl 6 -Al 7 0.85 1.01 0.027 43. LP ( 2)Cl 2 /100. RY*( 2)Al 7 1.46 0.70 0.029 43. LP ( 2)Cl 2 /119. BD*( 1)Br 3 -Al 7 2.22 0.39 0.027 43. LP ( 2)Cl 2 /121. BD*( 1)Br 4 -Al 7 2.22 0.39 0.027 43. LP ( 2)Cl 2 /124. BD*( 1)Cl 6 -Al 7 5.08 0.43 0.042 44. LP ( 3)Cl 2 / 99. RY*( 1)Al 7 0.86 0.68 0.022 44. LP ( 3)Cl 2 /102. RY*( 4)Al 7 1.19 0.71 0.026 44. LP ( 3)Cl 2 /119. BD*( 1)Br 3 -Al 7 4.44 0.39 0.038 44. LP ( 3)Cl 2 /121. BD*( 1)Br 4 -Al 7 4.44 0.39 0.038 45. LP ( 1)Br 3 / 75. RY*( 3)Br 3 0.53 13.86 0.077 45. LP ( 1)Br 3 / 99. RY*( 1)Al 7 1.40 0.92 0.032 45. LP ( 1)Br 3 /100. RY*( 2)Al 7 0.60 0.96 0.021 45. LP ( 1)Br 3 /108. RY*( 1)Al 8 1.40 0.92 0.032 45. LP ( 1)Br 3 /109. RY*( 2)Al 8 0.60 0.96 0.021 45. LP ( 1)Br 3 /121. BD*( 1)Br 4 -Al 7 0.58 0.64 0.018 45. LP ( 1)Br 3 /122. BD*( 1)Br 4 -Al 8 0.58 0.64 0.018 46. LP ( 2)Br 3 /101. RY*( 3)Al 7 0.56 0.78 0.019 46. LP ( 2)Br 3 /110. RY*( 3)Al 8 0.56 0.78 0.019 46. LP ( 2)Br 3 /117. BD*( 1)Cl 1 -Al 8 4.16 0.42 0.038 46. LP ( 2)Br 3 /118. BD*( 1)Cl 2 -Al 7 4.16 0.42 0.038 46. LP ( 2)Br 3 /123. BD*( 1)Cl 5 -Al 8 4.02 0.48 0.039 46. LP ( 2)Br 3 /124. BD*( 1)Cl 6 -Al 7 4.02 0.48 0.039 47. LP ( 1)Br 4 / 79. RY*( 3)Br 4 0.53 13.86 0.077 47. LP ( 1)Br 4 / 99. RY*( 1)Al 7 1.40 0.92 0.032 47. LP ( 1)Br 4 /100. RY*( 2)Al 7 0.60 0.96 0.021 47. LP ( 1)Br 4 /108. RY*( 1)Al 8 1.40 0.92 0.032 47. LP ( 1)Br 4 /109. RY*( 2)Al 8 0.60 0.96 0.021 47. LP ( 1)Br 4 /119. BD*( 1)Br 3 -Al 7 0.58 0.64 0.018 47. LP ( 1)Br 4 /120. BD*( 1)Br 3 -Al 8 0.58 0.64 0.018 48. LP ( 2)Br 4 /101. RY*( 3)Al 7 0.56 0.78 0.019 48. LP ( 2)Br 4 /110. RY*( 3)Al 8 0.56 0.78 0.019 48. LP ( 2)Br 4 /117. BD*( 1)Cl 1 -Al 8 4.16 0.42 0.038 48. LP ( 2)Br 4 /118. BD*( 1)Cl 2 -Al 7 4.16 0.42 0.038 48. LP ( 2)Br 4 /123. BD*( 1)Cl 5 -Al 8 4.02 0.48 0.039 48. LP ( 2)Br 4 /124. BD*( 1)Cl 6 -Al 7 4.02 0.48 0.039 49. LP ( 1)Cl 5 /109. RY*( 2)Al 8 0.87 1.27 0.030 49. LP ( 1)Cl 5 /110. RY*( 3)Al 8 1.76 1.29 0.043 49. LP ( 1)Cl 5 /112. RY*( 5)Al 8 1.26 1.10 0.033 49. LP ( 1)Cl 5 /117. BD*( 1)Cl 1 -Al 8 1.01 0.93 0.028 50. LP ( 2)Cl 5 /109. RY*( 2)Al 8 2.74 0.73 0.040 50. LP ( 2)Cl 5 /110. RY*( 3)Al 8 0.69 0.75 0.021 50. LP ( 2)Cl 5 /117. BD*( 1)Cl 1 -Al 8 8.05 0.39 0.050 50. LP ( 2)Cl 5 /120. BD*( 1)Br 3 -Al 8 3.07 0.41 0.032 50. LP ( 2)Cl 5 /122. BD*( 1)Br 4 -Al 8 3.07 0.41 0.032 51. LP ( 3)Cl 5 /108. RY*( 1)Al 8 1.89 0.70 0.033 51. LP ( 3)Cl 5 /111. RY*( 4)Al 8 1.73 0.73 0.032 51. LP ( 3)Cl 5 /120. BD*( 1)Br 3 -Al 8 6.21 0.41 0.046 51. LP ( 3)Cl 5 /122. BD*( 1)Br 4 -Al 8 6.21 0.41 0.046 52. LP ( 1)Cl 6 /100. RY*( 2)Al 7 0.87 1.27 0.030 52. LP ( 1)Cl 6 /101. RY*( 3)Al 7 1.76 1.29 0.043 52. LP ( 1)Cl 6 /103. RY*( 5)Al 7 1.26 1.10 0.033 52. LP ( 1)Cl 6 /118. BD*( 1)Cl 2 -Al 7 1.01 0.93 0.028 53. LP ( 2)Cl 6 /100. RY*( 2)Al 7 2.74 0.73 0.040 53. LP ( 2)Cl 6 /101. RY*( 3)Al 7 0.69 0.75 0.021 53. LP ( 2)Cl 6 /118. BD*( 1)Cl 2 -Al 7 8.05 0.39 0.050 53. LP ( 2)Cl 6 /119. BD*( 1)Br 3 -Al 7 3.07 0.41 0.032 53. LP ( 2)Cl 6 /121. BD*( 1)Br 4 -Al 7 3.07 0.41 0.032 54. LP ( 3)Cl 6 / 99. RY*( 1)Al 7 1.89 0.70 0.033 54. LP ( 3)Cl 6 /102. RY*( 4)Al 7 1.73 0.73 0.032 54. LP ( 3)Cl 6 /119. BD*( 1)Br 3 -Al 7 6.21 0.41 0.046 54. LP ( 3)Cl 6 /121. BD*( 1)Br 4 -Al 7 6.21 0.41 0.046 119. BD*( 1)Br 3 -Al 7 / 73. RY*( 1)Br 3 2.97 6.62 0.525 119. BD*( 1)Br 3 -Al 7 / 75. RY*( 3)Br 3 2.55 13.22 0.688 119. BD*( 1)Br 3 -Al 7 / 99. RY*( 1)Al 7 2.53 0.28 0.091 119. BD*( 1)Br 3 -Al 7 /100. RY*( 2)Al 7 0.64 0.31 0.048 119. BD*( 1)Br 3 -Al 7 /105. RY*( 7)Al 7 1.15 0.23 0.060 119. BD*( 1)Br 3 -Al 7 /106. RY*( 8)Al 7 0.53 0.23 0.041 119. BD*( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 5.03 0.03 0.037 120. BD*( 1)Br 3 -Al 8 / 73. RY*( 1)Br 3 2.97 6.62 0.525 120. BD*( 1)Br 3 -Al 8 / 75. RY*( 3)Br 3 2.55 13.22 0.688 120. BD*( 1)Br 3 -Al 8 /108. RY*( 1)Al 8 2.53 0.28 0.091 120. BD*( 1)Br 3 -Al 8 /109. RY*( 2)Al 8 0.64 0.31 0.048 120. BD*( 1)Br 3 -Al 8 /114. RY*( 7)Al 8 1.15 0.23 0.060 120. BD*( 1)Br 3 -Al 8 /115. RY*( 8)Al 8 0.53 0.23 0.041 120. BD*( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 5.03 0.03 0.037 121. BD*( 1)Br 4 -Al 7 / 77. RY*( 1)Br 4 2.97 6.62 0.525 121. BD*( 1)Br 4 -Al 7 / 79. RY*( 3)Br 4 2.55 13.22 0.688 121. BD*( 1)Br 4 -Al 7 / 99. RY*( 1)Al 7 2.53 0.28 0.091 121. BD*( 1)Br 4 -Al 7 /100. RY*( 2)Al 7 0.64 0.31 0.048 121. BD*( 1)Br 4 -Al 7 /105. RY*( 7)Al 7 1.15 0.23 0.060 121. BD*( 1)Br 4 -Al 7 /106. RY*( 8)Al 7 0.53 0.23 0.041 121. BD*( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 5.03 0.03 0.037 122. BD*( 1)Br 4 -Al 8 / 77. RY*( 1)Br 4 2.97 6.62 0.525 122. BD*( 1)Br 4 -Al 8 / 79. RY*( 3)Br 4 2.55 13.22 0.688 122. BD*( 1)Br 4 -Al 8 /108. RY*( 1)Al 8 2.53 0.28 0.091 122. BD*( 1)Br 4 -Al 8 /109. RY*( 2)Al 8 0.64 0.31 0.048 122. BD*( 1)Br 4 -Al 8 /114. RY*( 7)Al 8 1.15 0.23 0.060 122. BD*( 1)Br 4 -Al 8 /115. RY*( 8)Al 8 0.53 0.23 0.041 122. BD*( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 5.03 0.03 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 8 1.97636 -0.61648 120(g),122(g),123(g) 2. BD ( 1)Cl 2 -Al 7 1.97636 -0.61648 119(g),121(g),124(g) 3. BD ( 1)Br 3 -Al 7 1.96400 -0.60520 121(g),122(v),124(g),118(g) 117(v),123(v),120(g) 4. BD ( 1)Br 3 -Al 8 1.96400 -0.60520 122(g),121(v),123(g),117(g) 118(v),124(v),119(g) 5. BD ( 1)Br 4 -Al 7 1.96400 -0.60520 119(g),120(v),124(g),118(g) 117(v),123(v),122(g) 6. BD ( 1)Br 4 -Al 8 1.96400 -0.60520 120(g),119(v),123(g),117(g) 118(v),124(v),121(g) 7. BD ( 1)Cl 5 -Al 8 1.97910 -0.73279 120(g),122(g),110(g),117(g) 8. BD ( 1)Cl 6 -Al 7 1.97910 -0.73279 119(g),121(g),101(g),118(g) 9. CR ( 1)Cl 1 2.00000 -100.88534 10. CR ( 2)Cl 1 1.99985 -9.78785 110(v),112(v) 11. CR ( 3)Cl 1 1.99997 -7.21284 12. CR ( 4)Cl 1 1.99998 -7.21031 13. CR ( 5)Cl 1 1.99999 -7.20922 14. CR ( 1)Cl 2 2.00000 -100.88534 15. CR ( 2)Cl 2 1.99985 -9.78785 101(v),103(v) 16. CR ( 3)Cl 2 1.99997 -7.21284 17. CR ( 4)Cl 2 1.99998 -7.21031 18. CR ( 5)Cl 2 1.99999 -7.20922 19. CR ( 1)Cl 5 2.00000 -100.89177 20. CR ( 2)Cl 5 1.99977 -9.77012 110(v),112(v),109(v) 21. CR ( 3)Cl 5 1.99995 -7.22788 22. CR ( 4)Cl 5 1.99997 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22461 24. CR ( 1)Cl 6 2.00000 -100.89177 25. CR ( 2)Cl 6 1.99977 -9.77012 101(v),103(v),100(v) 26. CR ( 3)Cl 6 1.99995 -7.22788 27. CR ( 4)Cl 6 1.99997 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22461 29. CR ( 1)Al 7 2.00000 -55.55729 30. CR ( 2)Al 7 1.99937 -4.82362 120(v),122(v),118(g) 31. CR ( 3)Al 7 1.99997 -2.80165 32. CR ( 4)Al 7 1.99996 -2.80468 33. CR ( 5)Al 7 1.99992 -2.80619 34. CR ( 1)Al 8 2.00000 -55.55729 35. CR ( 2)Al 8 1.99937 -4.82362 119(v),121(v),117(g) 36. CR ( 3)Al 8 1.99997 -2.80165 37. CR ( 4)Al 8 1.99996 -2.80468 38. CR ( 5)Al 8 1.99992 -2.80619 39. LP ( 1)Cl 1 1.98788 -0.90543 112(v),123(v),110(v) 40. LP ( 2)Cl 1 1.94728 -0.32497 123(v),120(v),122(v),109(v) 41. LP ( 3)Cl 1 1.94305 -0.32594 120(v),122(v),111(v),108(v) 42. LP ( 1)Cl 2 1.98788 -0.90543 103(v),124(v),101(v) 43. LP ( 2)Cl 2 1.94728 -0.32497 124(v),119(v),121(v),100(v) 44. LP ( 3)Cl 2 1.94305 -0.32594 119(v),121(v),102(v),99(v) 45. LP ( 1)Br 3 1.97552 -0.57548 99(v),108(v),121(v),122(v) 100(v),109(v),75(g) 46. LP ( 2)Br 3 1.93094 -0.37986 117(v),118(v),123(v),124(v) 101(v),110(v) 47. LP ( 1)Br 4 1.97552 -0.57548 99(v),108(v),119(v),120(v) 100(v),109(v),79(g) 48. LP ( 2)Br 4 1.93094 -0.37986 117(v),118(v),123(v),124(v) 101(v),110(v) 49. LP ( 1)Cl 5 1.98446 -0.89036 110(v),112(v),117(v),109(v) 50. LP ( 2)Cl 5 1.92959 -0.34584 117(v),120(v),122(v),109(v) 110(v) 51. LP ( 3)Cl 5 1.92629 -0.34612 120(v),122(v),108(v),111(v) 52. LP ( 1)Cl 6 1.98446 -0.89036 101(v),103(v),118(v),100(v) 53. LP ( 2)Cl 6 1.92959 -0.34584 118(v),119(v),121(v),100(v) 101(v) 54. LP ( 3)Cl 6 1.92629 -0.34612 119(v),121(v),99(v),102(v) 55. RY*( 1)Cl 1 0.00028 0.80995 56. RY*( 2)Cl 1 0.00012 0.63760 57. RY*( 3)Cl 1 0.00009 0.83916 58. RY*( 4)Cl 1 0.00008 0.86737 59. RY*( 5)Cl 1 0.00005 0.52514 60. RY*( 6)Cl 1 0.00003 0.67754 61. RY*( 7)Cl 1 0.00000 0.86833 62. RY*( 8)Cl 1 0.00001 0.67577 63. RY*( 9)Cl 1 0.00000 0.85600 64. RY*( 1)Cl 2 0.00028 0.80995 65. RY*( 2)Cl 2 0.00012 0.63760 66. RY*( 3)Cl 2 0.00009 0.83916 67. RY*( 4)Cl 2 0.00008 0.86737 68. RY*( 5)Cl 2 0.00005 0.52514 69. RY*( 6)Cl 2 0.00003 0.67754 70. RY*( 7)Cl 2 0.00000 0.86833 71. RY*( 8)Cl 2 0.00001 0.67577 72. RY*( 9)Cl 2 0.00000 0.85600 73. RY*( 1)Br 3 0.00019 6.68332 74. RY*( 2)Br 3 0.00011 0.63855 75. RY*( 3)Br 3 0.00004 13.28625 76. RY*( 4)Br 3 0.00004 0.55106 77. RY*( 1)Br 4 0.00019 6.68332 78. RY*( 2)Br 4 0.00011 0.63855 79. RY*( 3)Br 4 0.00004 13.28625 80. RY*( 4)Br 4 0.00004 0.55106 81. RY*( 1)Cl 5 0.00029 0.82385 82. RY*( 2)Cl 5 0.00019 0.62629 83. RY*( 3)Cl 5 0.00013 0.75158 84. RY*( 4)Cl 5 0.00012 0.78141 85. RY*( 5)Cl 5 0.00006 0.63684 86. RY*( 6)Cl 5 0.00004 0.74101 87. RY*( 7)Cl 5 0.00001 0.84849 88. RY*( 8)Cl 5 0.00001 0.71847 89. RY*( 9)Cl 5 0.00000 0.82374 90. RY*( 1)Cl 6 0.00029 0.82385 91. RY*( 2)Cl 6 0.00019 0.62629 92. RY*( 3)Cl 6 0.00013 0.75158 93. RY*( 4)Cl 6 0.00012 0.78141 94. RY*( 5)Cl 6 0.00006 0.63684 95. RY*( 6)Cl 6 0.00004 0.74101 96. RY*( 7)Cl 6 0.00001 0.84849 97. RY*( 8)Cl 6 0.00001 0.71847 98. RY*( 9)Cl 6 0.00000 0.82374 99. RY*( 1)Al 7 0.02470 0.34948 100. RY*( 2)Al 7 0.02419 0.37955 101. RY*( 3)Al 7 0.01895 0.40341 102. RY*( 4)Al 7 0.00834 0.38368 103. RY*( 5)Al 7 0.00416 0.21165 104. RY*( 6)Al 7 0.00315 0.38540 105. RY*( 7)Al 7 0.00286 0.29407 106. RY*( 8)Al 7 0.00238 0.29963 107. RY*( 9)Al 7 0.00084 0.20128 108. RY*( 1)Al 8 0.02470 0.34948 109. RY*( 2)Al 8 0.02419 0.37955 110. RY*( 3)Al 8 0.01895 0.40341 111. RY*( 4)Al 8 0.00834 0.38368 112. RY*( 5)Al 8 0.00416 0.21165 113. RY*( 6)Al 8 0.00315 0.38540 114. RY*( 7)Al 8 0.00286 0.29407 115. RY*( 8)Al 8 0.00238 0.29963 116. RY*( 9)Al 8 0.00084 0.20128 117. BD*( 1)Cl 1 -Al 8 0.09471 0.04383 118. BD*( 1)Cl 2 -Al 7 0.09471 0.04383 119. BD*( 1)Br 3 -Al 7 0.11332 0.06798 121(g),122(v),120(g),118(g) 73(g),124(g),75(g),99(g) 105(g),100(g),106(g) 120. BD*( 1)Br 3 -Al 8 0.11332 0.06798 121(v),119(g),122(g),117(g) 73(g),123(g),75(g),108(g) 114(g),109(g),115(g) 121. BD*( 1)Br 4 -Al 7 0.11332 0.06798 119(g),122(g),120(v),118(g) 77(g),124(g),79(g),99(g) 105(g),100(g),106(g) 122. BD*( 1)Br 4 -Al 8 0.11332 0.06798 119(v),121(g),120(g),117(g) 77(g),123(g),79(g),108(g) 114(g),109(g),115(g) 123. BD*( 1)Cl 5 -Al 8 0.08003 0.10173 124. BD*( 1)Cl 6 -Al 7 0.08003 0.10173 ------------------------------- Total Lewis 163.01430 ( 99.3990%) Valence non-Lewis 0.80278 ( 0.4895%) Rydberg non-Lewis 0.18292 ( 0.1115%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-102-1-2\SP\RB3LYP\Gen\Al2Br2Cl4\RCS-ROLE-4\09-May-2019\0\ \# b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read\\Tit le Card Required\\0,1\Cl,0,1.974256,-2.752665,0.\Cl,0,-1.974256,2.7526 65,0.\Br,0,0.,0.,1.62715\Br,0,0.,0.,-1.62715\Cl,0,-1.835945,-2.629691, 0.\Cl,0,1.835945,2.629691,0.\Al,0,0.,1.623006,0.\Al,0,0.,-1.623006,0.\ \Version=ES64L-G09RevD.01\State=1-AG\HF=-2352.3677497\RMSD=7.653e-09\D ipole=0.,0.,0.\Quadrupole=-3.0817531,-5.8746251,8.9563782,3.180289,0., 0.\PG=C02H [C2(Br1.Br1),SGH(Al2Cl4)]\\@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 31.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 13:55:14 2019.