Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87069/Gau-15622.inp" -scrdir="/home/scan-user-1/run/87069/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15623. 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 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6405423.cx1b/rwf ----------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput ----------------------------------------------------------------- 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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ---------------------------- Al2Cl4Br2 C2h MO CALCULATION ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.5016 -0.60625 -0.00068 Al 1.50621 0.6121 -0.00005 Cl -1.73624 -2.68697 0.00068 Br -3.29754 0.79005 0.00047 Cl -0.00167 0.0088 -1.62848 Cl -0.0019 0.0101 1.62623 Cl 1.75869 2.69049 -0.00011 Br 3.28666 -0.80311 0.00062 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.501600 -0.606250 -0.000675 2 13 0 1.506211 0.612098 -0.000055 3 17 0 -1.736240 -2.686967 0.000681 4 35 0 -3.297540 0.790050 0.000467 5 17 0 -0.001670 0.008802 -1.628478 6 17 0 -0.001898 0.010104 1.626225 7 17 0 1.758689 2.690488 -0.000107 8 35 0 3.286657 -0.803115 0.000620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245196 0.000000 3 Cl 2.093906 4.625724 0.000000 4 Br 2.274875 4.807046 3.811470 0.000000 5 Cl 2.297350 2.299877 3.595840 3.758533 0.000000 6 Cl 2.296912 2.298168 3.595070 3.756683 3.254703 7 Cl 4.636590 2.093669 6.413389 5.401585 3.597485 8 Br 4.792302 2.274383 5.364550 6.774203 3.758492 6 7 8 6 Cl 0.000000 7 Cl 3.595703 0.000000 8 Br 3.757460 3.813128 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.501600 -0.606250 0.000675 2 13 0 -1.506211 0.612098 0.000055 3 17 0 1.736240 -2.686967 -0.000681 4 35 0 3.297540 0.790050 -0.000467 5 17 0 0.001670 0.008802 1.628478 6 17 0 0.001898 0.010104 -1.626225 7 17 0 -1.758689 2.690488 0.000107 8 35 0 -3.286657 -0.803115 -0.000620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238478 0.2263870 0.1891361 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 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 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 0.2518010000D+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 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9761289392 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 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= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629723 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59188-101.59180-101.53736-101.53704 -56.16361 Alpha occ. eigenvalues -- -56.16331 -9.52761 -9.52749 -9.47112 -9.47080 Alpha occ. eigenvalues -- -7.28560 -7.28549 -7.28472 -7.28461 -7.28128 Alpha occ. eigenvalues -- -7.28117 -7.23075 -7.23043 -7.22609 -7.22587 Alpha occ. eigenvalues -- -7.22576 -7.22555 -4.25144 -4.25116 -2.80544 Alpha occ. eigenvalues -- -2.80516 -2.80464 -2.80435 -2.80293 -2.80265 Alpha occ. eigenvalues -- -0.91069 -0.88778 -0.83728 -0.83551 -0.78034 Alpha occ. eigenvalues -- -0.77928 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41239 -0.40892 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34930 -0.34823 Alpha occ. eigenvalues -- -0.32585 -0.32053 -0.32037 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01407 0.01970 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05057 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16956 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43377 0.44134 0.47425 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53266 0.53317 0.53585 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55378 0.58853 0.61790 Alpha virt. eigenvalues -- 0.61942 0.63475 0.63955 0.64568 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68885 0.74320 0.79832 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84456 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85657 0.86736 0.89814 0.95095 0.95470 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05160 1.06566 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25525 1.25849 19.29767 19.40994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59188-101.59180-101.53736-101.53704 -56.16361 1 1 Al 1S -0.00001 -0.00001 0.00000 0.00000 0.02947 2 2S 0.00004 0.00003 -0.00002 0.00002 0.00032 3 2PX -0.00003 -0.00002 0.00001 -0.00001 -0.00003 4 2PY 0.00001 0.00001 0.00000 0.00002 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00027 -0.00021 -0.00012 0.00002 -0.00051 7 3PX 0.00043 0.00034 -0.00007 -0.00002 0.00037 8 3PY -0.00013 -0.00010 -0.00002 0.00033 -0.00018 9 3PZ 0.00019 -0.00025 0.00000 0.00000 0.00000 10 4S -0.00126 -0.00098 0.00063 -0.00259 0.00004 11 4PX 0.00067 0.00052 -0.00022 0.00069 0.00010 12 4PY -0.00010 -0.00008 0.00047 0.00123 0.00003 13 4PZ 0.00038 -0.00048 0.00000 0.00000 0.00000 14 5D 0 -0.00001 -0.00001 0.00001 0.00001 0.00003 15 5D+1 -0.00009 0.00012 0.00000 0.00000 0.00000 16 5D-1 0.00003 -0.00004 0.00000 0.00000 0.00000 17 5D+2 -0.00006 -0.00005 0.00001 0.00000 -0.00008 18 5D-2 0.00008 0.00006 -0.00001 0.00003 0.00008 19 2 Al 1S -0.00001 -0.00001 0.00000 0.00000 0.99678 20 2S 0.00004 0.00003 0.00002 -0.00002 0.01099 21 2PX 0.00003 0.00002 0.00001 -0.00001 0.00008 22 2PY -0.00001 -0.00001 -0.00002 0.00000 0.00001 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S -0.00026 -0.00020 0.00001 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0.00000 0.00000 0.00000 121 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4PZ -0.00131 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00120 117 8 Br 1S 0.00000 0.16372 118 2S 0.00000 0.31595 1.17577 119 3PX 0.00000 0.00000 0.00000 0.51325 120 3PY 0.00000 0.00000 0.00000 0.00000 0.54462 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27905 0.00000 123 4PY 0.00002 0.00000 0.00000 0.00000 0.31190 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57950 122 4PX 0.00000 0.33406 123 4PY 0.00000 0.00000 0.39332 124 4PZ 0.36695 0.00000 0.00000 0.50405 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98735 4 2PY 1.98827 5 2PZ 1.98714 6 3S 0.83709 7 3PX 0.44387 8 3PY 0.50276 9 3PZ 0.33182 10 4S -0.06833 11 4PX 0.07045 12 4PY 0.02852 13 4PZ 0.06876 14 5D 0 0.04085 15 5D+1 0.07161 16 5D-1 0.05299 17 5D+2 0.08312 18 5D-2 0.08663 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83737 25 3PX 0.44261 26 3PY 0.50390 27 3PZ 0.33131 28 4S -0.06865 29 4PX 0.07147 30 4PY 0.02744 31 4PZ 0.06867 32 5D 0 0.04070 33 5D+1 0.07164 34 5D-1 0.05271 35 5D+2 0.08301 36 5D-2 0.08673 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99156 40 2PY 1.98994 41 2PZ 1.99163 42 3S 1.40942 43 3PX 1.26801 44 3PY 1.11636 45 3PZ 1.25881 46 4S 0.52497 47 4PX 0.61344 48 4PY 0.37685 49 4PZ 0.63518 50 5D 0 0.00176 51 5D+1 0.00008 52 5D-1 0.00207 53 5D+2 0.00515 54 5D-2 0.00235 55 4 Br 1S 0.48106 56 2S 1.47913 57 3PX 0.87911 58 3PY 0.92215 59 3PZ 0.96784 60 4PX 0.71303 61 4PY 0.79005 62 4PZ 0.91765 63 5 Cl 1S 1.99964 64 2S 1.99720 65 2PX 1.99029 66 2PY 1.99166 67 2PZ 1.99077 68 3S 1.41452 69 3PX 1.18674 70 3PY 1.28863 71 3PZ 1.20434 72 4S 0.52873 73 4PX 0.47503 74 4PY 0.59809 75 4PZ 0.48007 76 5D 0 0.00321 77 5D+1 0.00640 78 5D-1 0.00241 79 5D+2 0.00090 80 5D-2 0.00082 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99029 84 2PY 1.99166 85 2PZ 1.99077 86 3S 1.41456 87 3PX 1.18683 88 3PY 1.28871 89 3PZ 1.20451 90 4S 0.52842 91 4PX 0.47452 92 4PY 0.59786 93 4PZ 0.47974 94 5D 0 0.00322 95 5D+1 0.00641 96 5D-1 0.00242 97 5D+2 0.00090 98 5D-2 0.00082 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.99156 102 2PY 1.98994 103 2PZ 1.99163 104 3S 1.40948 105 3PX 1.26779 106 3PY 1.11659 107 3PZ 1.25879 108 4S 0.52487 109 4PX 0.61269 110 4PY 0.37721 111 4PZ 0.63510 112 5D 0 0.00176 113 5D+1 0.00008 114 5D-1 0.00207 115 5D+2 0.00512 116 5D-2 0.00237 117 8 Br 1S 0.48108 118 2S 1.47922 119 3PX 0.88077 120 3PY 0.92044 121 3PZ 0.96793 122 4PX 0.71587 123 4PY 0.78667 124 4PZ 0.91746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291239 -0.044012 0.419777 0.448463 0.199355 0.199324 2 Al -0.044012 11.290854 -0.004648 -0.001735 0.198767 0.199249 3 Cl 0.419777 -0.004648 16.823604 -0.017370 -0.018532 -0.018555 4 Br 0.448463 -0.001735 -0.017370 6.756685 -0.017973 -0.018044 5 Cl 0.199355 0.198767 -0.018532 -0.017973 16.884303 -0.050030 6 Cl 0.199324 0.199249 -0.018555 -0.018044 -0.050030 16.883086 7 Cl -0.004644 0.419916 -0.000003 0.000002 -0.018459 -0.018530 8 Br -0.001609 0.448285 0.000000 -0.000003 -0.017973 -0.018008 7 8 1 Al -0.004644 -0.001609 2 Al 0.419916 0.448285 3 Cl -0.000003 0.000000 4 Br 0.000002 -0.000003 5 Cl -0.018459 -0.017973 6 Cl -0.018530 -0.018008 7 Cl 16.822752 -0.017288 8 Br -0.017288 6.756029 Mulliken charges: 1 1 Al 0.492106 2 Al 0.493324 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492106 2 Al 0.493324 3 Cl -0.184274 4 Br -0.150025 5 Cl -0.159457 6 Cl -0.158492 7 Cl -0.183747 8 Br -0.149435 Electronic spatial extent (au): = 2636.7505 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0183 Y= 0.0220 Z= -0.0006 Tot= 0.0286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9623 YY= -114.5761 ZZ= -102.9042 XY= 0.3474 XZ= 0.0032 YZ= -0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4814 YY= -3.0952 ZZ= 8.5766 XY= 0.3474 XZ= 0.0032 YZ= -0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1273 YYY= -0.4506 ZZZ= -0.0575 XYY= 0.1523 XXY= -0.1961 XXZ= -0.0026 XZZ= 0.1037 YZZ= -0.1231 YYZ= -0.0172 XYZ= -0.0071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8085 YYYY= -1433.9955 ZZZZ= -521.3984 XXXY= 194.1475 XXXZ= 0.0107 YYYX= 216.1738 YYYZ= 0.0054 ZZZX= 0.0119 ZZZY= -0.0062 XXYY= -743.5206 XXZZ= -568.9702 YYZZ= -325.7465 XXYZ= -0.0170 YYXZ= 0.0089 ZZXY= 54.2019 N-N= 8.239761289392D+02 E-N=-7.231380172070D+03 KE= 2.329924571873D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591883 137.058862 2 O -101.591798 137.059622 3 O -101.537363 137.060538 4 O -101.537041 137.060547 5 O -56.163612 79.222909 6 O -56.163310 79.223038 7 O -9.527611 21.699833 8 O -9.527489 21.703336 9 O -9.471125 21.705391 10 O -9.470801 21.705515 11 O -7.285597 20.531153 12 O -7.285489 20.531614 13 O -7.284719 20.538591 14 O -7.284615 20.538800 15 O -7.281281 20.544372 16 O -7.281171 20.545850 17 O -7.230752 20.535386 18 O -7.230427 20.535392 19 O -7.226088 20.546629 20 O -7.225871 20.544807 21 O -7.225764 20.546627 22 O -7.225549 20.544858 23 O -4.251444 10.836297 24 O -4.251163 10.836460 25 O -2.805438 9.814142 26 O -2.805156 9.814063 27 O -2.804635 9.805684 28 O -2.804353 9.805647 29 O -2.802933 9.804794 30 O -2.802655 9.804871 31 O -0.910685 2.878639 32 O -0.887784 3.150162 33 O -0.837284 3.023131 34 O -0.835514 3.069886 35 O -0.780335 0.524670 36 O -0.779283 0.532205 37 O -0.511235 1.854243 38 O -0.508484 2.054036 39 O -0.463945 2.082266 40 O -0.433524 1.941521 41 O -0.429972 1.975827 42 O -0.412389 2.468710 43 O -0.408922 2.056221 44 O -0.401425 2.255246 45 O -0.388596 1.284549 46 O -0.371792 1.568432 47 O -0.356632 2.125291 48 O -0.352717 1.983329 49 O -0.349304 2.055880 50 O -0.348227 2.295395 51 O -0.325846 0.731687 52 O -0.320534 0.794574 53 O -0.320374 0.850592 54 O -0.318445 0.900167 55 V -0.063852 1.935091 56 V -0.047683 2.318518 57 V -0.032056 1.323845 58 V 0.014075 1.012119 59 V 0.019702 1.487903 60 V 0.028062 1.484337 61 V 0.030345 1.265396 62 V 0.050572 1.090761 63 V 0.084278 1.049476 64 V 0.115436 1.120726 65 V 0.132424 1.262649 66 V 0.146182 1.227138 67 V 0.151813 1.472883 68 V 0.169559 1.452293 69 V 0.183241 1.455150 70 V 0.196171 0.994976 71 V 0.279015 1.479846 72 V 0.329427 1.757916 73 V 0.330159 2.238396 74 V 0.332463 1.668659 75 V 0.336740 1.487742 76 V 0.351942 1.518673 77 V 0.372580 1.272144 78 V 0.374231 1.341640 79 V 0.378304 2.007893 80 V 0.412325 2.011092 81 V 0.433766 1.719263 82 V 0.441341 1.611981 83 V 0.474254 2.241050 84 V 0.478724 2.156097 85 V 0.493693 2.501075 86 V 0.525230 1.691816 87 V 0.532658 2.243296 88 V 0.533166 2.704346 89 V 0.535848 1.856725 90 V 0.543424 2.414612 91 V 0.552008 2.535931 92 V 0.553776 2.901278 93 V 0.588532 1.640076 94 V 0.617898 2.013793 95 V 0.619424 2.106078 96 V 0.634752 3.014699 97 V 0.639545 2.282751 98 V 0.645676 2.179891 99 V 0.646781 1.890252 100 V 0.670483 3.288289 101 V 0.688847 2.780727 102 V 0.743195 2.605871 103 V 0.798321 2.667756 104 V 0.805410 2.650514 105 V 0.818509 2.694552 106 V 0.844557 2.686006 107 V 0.846832 2.637974 108 V 0.848058 2.657018 109 V 0.854992 2.642675 110 V 0.856570 2.640643 111 V 0.867356 2.667360 112 V 0.898135 2.660196 113 V 0.950952 2.669328 114 V 0.954699 2.688869 115 V 0.968962 2.734167 116 V 0.979925 2.694580 117 V 1.051596 3.076465 118 V 1.065656 3.292009 119 V 1.091999 2.864114 120 V 1.144660 2.931256 121 V 1.255252 3.174416 122 V 1.258485 3.168094 123 V 19.297674 4.376303 124 V 19.409942 4.380302 Total kinetic energy from orbitals= 2.329924571873D+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: Al2Cl4Br2 C2h MO CALCULATION Storage needed: 46708 in NPA, 61958 in NBO (1703935600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60902 2 Al 1 S Cor( 2S) 1.99944 -4.77026 3 Al 1 S Val( 3S) 0.63374 -0.22814 4 Al 1 S Ryd( 4S) 0.00112 0.18453 5 Al 1 px Cor( 2p) 1.99993 -2.80138 6 Al 1 px Val( 3p) 0.33572 -0.02318 7 Al 1 px Ryd( 4p) 0.00698 0.20484 8 Al 1 py Cor( 2p) 1.99995 -2.79907 9 Al 1 py Val( 3p) 0.34189 -0.02065 10 Al 1 py Ryd( 4p) 0.00826 0.20664 11 Al 1 pz Cor( 2p) 1.99992 -2.80320 12 Al 1 pz Val( 3p) 0.29879 -0.06788 13 Al 1 pz Ryd( 4p) 0.00416 0.14231 14 Al 1 dxy Ryd( 3d) 0.01550 0.48015 15 Al 1 dxz Ryd( 3d) 0.01048 0.48617 16 Al 1 dyz Ryd( 3d) 0.00895 0.42154 17 Al 1 dx2y2 Ryd( 3d) 0.01399 0.49965 18 Al 1 dz2 Ryd( 3d) 0.00510 0.46673 19 Al 2 S Cor( 1S) 2.00000 -55.60937 20 Al 2 S Cor( 2S) 1.99944 -4.77054 21 Al 2 S Val( 3S) 0.63395 -0.22854 22 Al 2 S Ryd( 4S) 0.00112 0.18549 23 Al 2 px Cor( 2p) 1.99993 -2.80168 24 Al 2 px Val( 3p) 0.33503 -0.02393 25 Al 2 px Ryd( 4p) 0.00695 0.20325 26 Al 2 py Cor( 2p) 1.99995 -2.79933 27 Al 2 py Val( 3p) 0.34213 -0.02012 28 Al 2 py Ryd( 4p) 0.00829 0.20748 29 Al 2 pz Cor( 2p) 1.99992 -2.80350 30 Al 2 pz Val( 3p) 0.29865 -0.06823 31 Al 2 pz Ryd( 4p) 0.00415 0.14217 32 Al 2 dxy Ryd( 3d) 0.01550 0.48090 33 Al 2 dxz Ryd( 3d) 0.01047 0.48626 34 Al 2 dyz Ryd( 3d) 0.00893 0.42058 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49853 36 Al 2 dz2 Ryd( 3d) 0.00508 0.46653 37 Cl 3 S Cor( 1S) 2.00000 -100.87470 38 Cl 3 S Cor( 2S) 1.99977 -9.78010 39 Cl 3 S Val( 3S) 1.88588 -1.09741 40 Cl 3 S Ryd( 4S) 0.00019 0.68580 41 Cl 3 px Cor( 2p) 1.99998 -7.22172 42 Cl 3 px Val( 3p) 1.92740 -0.34143 43 Cl 3 px Ryd( 4p) 0.00030 0.56021 44 Cl 3 py Cor( 2p) 1.99994 -7.22604 45 Cl 3 py Val( 3p) 1.74385 -0.37604 46 Cl 3 py Ryd( 4p) 0.00127 0.48565 47 Cl 3 pz Cor( 2p) 1.99999 -7.22189 48 Cl 3 pz Val( 3p) 1.92300 -0.34315 49 Cl 3 pz Ryd( 4p) 0.00035 0.50895 50 Cl 3 dxy Ryd( 3d) 0.00141 0.89550 51 Cl 3 dxz Ryd( 3d) 0.00003 0.85206 52 Cl 3 dyz Ryd( 3d) 0.00127 0.88618 53 Cl 3 dx2y2 Ryd( 3d) 0.00249 1.00866 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90620 55 Br 4 S Val( 4S) 1.89090 -0.70999 56 Br 4 S Ryd( 5S) 0.00002 19.04808 57 Br 4 px Val( 4p) 1.75647 -0.32304 58 Br 4 px Ryd( 5p) 0.00066 0.60300 59 Br 4 py Val( 4p) 1.82925 -0.31812 60 Br 4 py Ryd( 5p) 0.00056 0.57367 61 Br 4 pz Val( 4p) 1.91947 -0.31183 62 Br 4 pz Ryd( 5p) 0.00023 0.55470 63 Cl 5 S Cor( 1S) 2.00000 -100.72236 64 Cl 5 S Cor( 2S) 1.99979 -10.05684 65 Cl 5 S Val( 3S) 1.86639 -1.13322 66 Cl 5 S Ryd( 4S) 0.00066 0.70254 67 Cl 5 px Cor( 2p) 1.99994 -7.28001 68 Cl 5 px Val( 3p) 1.78951 -0.41269 69 Cl 5 px Ryd( 4p) 0.00015 0.62429 70 Cl 5 py Cor( 2p) 1.99998 -7.27714 71 Cl 5 py Val( 3p) 1.92637 -0.39955 72 Cl 5 py Ryd( 4p) 0.00013 0.52810 73 Cl 5 pz Cor( 2p) 1.99997 -7.27986 74 Cl 5 pz Val( 3p) 1.84071 -0.42385 75 Cl 5 pz Ryd( 4p) 0.00024 0.52245 76 Cl 5 dxy Ryd( 3d) 0.00036 0.83421 77 Cl 5 dxz Ryd( 3d) 0.00315 0.93962 78 Cl 5 dyz Ryd( 3d) 0.00151 0.83024 79 Cl 5 dx2y2 Ryd( 3d) 0.00040 0.83584 80 Cl 5 dz2 Ryd( 3d) 0.00193 0.83367 81 Cl 6 S Cor( 1S) 2.00000 -100.72249 82 Cl 6 S Cor( 2S) 1.99979 -10.05669 83 Cl 6 S Val( 3S) 1.86619 -1.13344 84 Cl 6 S Ryd( 4S) 0.00065 0.70254 85 Cl 6 px Cor( 2p) 1.99994 -7.28011 86 Cl 6 px Val( 3p) 1.78946 -0.41288 87 Cl 6 px Ryd( 4p) 0.00015 0.62422 88 Cl 6 py Cor( 2p) 1.99998 -7.27724 89 Cl 6 py Val( 3p) 1.92630 -0.39970 90 Cl 6 py Ryd( 4p) 0.00013 0.52808 91 Cl 6 pz Cor( 2p) 1.99997 -7.27996 92 Cl 6 pz Val( 3p) 1.84081 -0.42404 93 Cl 6 pz Ryd( 4p) 0.00024 0.52232 94 Cl 6 dxy Ryd( 3d) 0.00036 0.83428 95 Cl 6 dxz Ryd( 3d) 0.00316 0.93996 96 Cl 6 dyz Ryd( 3d) 0.00151 0.83025 97 Cl 6 dx2y2 Ryd( 3d) 0.00040 0.83592 98 Cl 6 dz2 Ryd( 3d) 0.00193 0.83363 99 Cl 7 S Cor( 1S) 2.00000 -100.87470 100 Cl 7 S Cor( 2S) 1.99977 -9.78064 101 Cl 7 S Val( 3S) 1.88586 -1.09780 102 Cl 7 S Ryd( 4S) 0.00018 0.68543 103 Cl 7 px Cor( 2p) 1.99998 -7.22205 104 Cl 7 px Val( 3p) 1.92699 -0.34179 105 Cl 7 px Ryd( 4p) 0.00030 0.56039 106 Cl 7 py Cor( 2p) 1.99994 -7.22636 107 Cl 7 py Val( 3p) 1.74417 -0.37631 108 Cl 7 py Ryd( 4p) 0.00127 0.48528 109 Cl 7 pz Cor( 2p) 1.99999 -7.22222 110 Cl 7 pz Val( 3p) 1.92290 -0.34344 111 Cl 7 pz Ryd( 4p) 0.00035 0.50861 112 Cl 7 dxy Ryd( 3d) 0.00142 0.89618 113 Cl 7 dxz Ryd( 3d) 0.00003 0.85181 114 Cl 7 dyz Ryd( 3d) 0.00127 0.88584 115 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00748 116 Cl 7 dz2 Ryd( 3d) 0.00084 0.90585 117 Br 8 S Val( 4S) 1.89089 -0.71025 118 Br 8 S Ryd( 5S) 0.00002 19.04958 119 Br 8 px Val( 4p) 1.75922 -0.32310 120 Br 8 px Ryd( 5p) 0.00065 0.60297 121 Br 8 py Val( 4p) 1.82619 -0.31860 122 Br 8 py Ryd( 5p) 0.00057 0.57305 123 Br 8 pz Val( 4p) 1.91937 -0.31208 124 Br 8 pz Ryd( 5p) 0.00023 0.55450 [ 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 1.31609 9.99924 1.61013 0.07455 11.68391 Al 2 1.31651 9.99923 1.60977 0.07448 11.68349 Cl 3 -0.48796 9.99968 7.48014 0.00814 17.48796 Br 4 -0.39756 28.00000 7.39609 0.00147 35.39756 Cl 5 -0.43120 9.99969 7.42298 0.00853 17.43120 Cl 6 -0.43099 9.99969 7.42276 0.00854 17.43099 Cl 7 -0.48775 9.99968 7.47993 0.00814 17.48775 Br 8 -0.39715 28.00000 7.39567 0.00147 35.39715 ======================================================================= * Total * 0.00000 115.99721 47.81746 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 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) Br 4 [core]4S( 1.89)4p( 5.51) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96692 1.03308 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 46.96974 ( 97.854% of 48) ================== ============================ Total Lewis 162.96692 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84703 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03308 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97672) BD ( 1)Al 1 -Cl 3 ( 17.32%) 0.4162*Al 1 s( 29.94%)p 2.25( 67.43%)d 0.09( 2.63%) 0.0000 -0.0001 0.5470 -0.0125 0.0000 0.1320 0.0056 0.0000 -0.8088 -0.0507 0.0000 -0.0004 0.0000 -0.0221 0.0000 0.0002 -0.1446 -0.0702 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.0992 -0.0001 0.0000 0.8353 -0.0254 0.0000 0.0007 0.0000 -0.0092 0.0000 0.0001 -0.0363 -0.0212 2. (1.96933) BD ( 1)Al 1 -Br 4 ( 21.10%) 0.4594*Al 1 s( 29.62%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 0.0001 -0.5443 0.0003 -0.0001 -0.6714 -0.0475 0.0000 -0.4733 -0.0363 0.0000 0.0001 0.0000 -0.1425 0.0001 0.0001 -0.0248 0.0673 ( 78.90%) 0.8882*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7036 0.0183 0.5365 0.0169 -0.0007 0.0000 3. (1.96829) BD ( 1)Al 1 -Cl 5 ( 12.07%) 0.3474*Al 1 s( 20.16%)p 3.80( 76.62%)d 0.16( 3.22%) 0.0000 0.0010 -0.4488 -0.0128 -0.0002 0.4947 0.0152 0.0001 -0.2087 -0.0048 -0.0002 -0.6896 -0.0462 0.0623 0.1379 -0.0596 -0.0612 -0.0448 ( 87.93%) 0.9377*Cl 5 s( 22.80%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0000 0.0002 -0.4774 -0.0078 0.0000 -0.6554 -0.0005 0.0000 0.2621 0.0002 0.0000 0.5219 -0.0048 0.0071 0.0287 -0.0116 -0.0074 -0.0175 4. (1.96827) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3473*Al 1 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 0.0002 -0.4950 -0.0152 -0.0001 0.2093 0.0048 -0.0002 -0.6892 -0.0462 -0.0625 0.1379 -0.0597 0.0612 0.0447 ( 87.94%) 0.9377*Cl 6 s( 22.81%)p 3.38( 77.05%)d 0.01( 0.14%) 0.0000 -0.0002 0.4776 0.0078 0.0000 0.6553 0.0005 0.0000 -0.2626 -0.0002 0.0000 0.5217 -0.0048 -0.0071 0.0287 -0.0117 0.0074 0.0175 5. (1.96817) BD ( 1)Al 2 -Cl 5 ( 12.04%) 0.3471*Al 2 s( 20.12%)p 3.81( 76.67%)d 0.16( 3.22%) 0.0000 0.0010 -0.4483 -0.0130 0.0002 -0.4968 -0.0153 -0.0001 0.2044 0.0044 -0.0002 -0.6897 -0.0461 0.0614 -0.1383 0.0584 -0.0622 -0.0447 ( 87.96%) 0.9378*Cl 5 s( 22.70%)p 3.40( 77.17%)d 0.01( 0.14%) 0.0000 0.0002 -0.4764 -0.0079 0.0000 0.6583 0.0006 0.0000 -0.2578 -0.0003 0.0000 0.5214 -0.0047 0.0069 -0.0288 0.0113 -0.0075 -0.0175 6. (1.96819) BD ( 1)Al 2 -Cl 6 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 -0.0002 0.4973 0.0154 0.0001 -0.2042 -0.0044 -0.0002 -0.6892 -0.0461 -0.0614 -0.1384 0.0584 0.0624 0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.74%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4768 0.0078 0.0000 -0.6584 -0.0005 0.0000 0.2573 0.0002 0.0000 0.5210 -0.0048 -0.0069 -0.0289 0.0113 0.0076 0.0175 7. (1.97670) BD ( 1)Al 2 -Cl 7 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.40%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0129 0.0000 0.1395 0.0058 0.0000 -0.8074 -0.0506 0.0000 -0.0002 0.0000 0.0247 0.0000 0.0000 0.1442 0.0701 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1062 0.0001 0.0000 0.8345 -0.0254 0.0000 -0.0002 0.0000 0.0098 0.0000 0.0000 0.0362 0.0212 8. (1.96923) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.65%)p 2.29( 67.79%)d 0.09( 2.55%) 0.0000 -0.0001 0.5446 0.0000 -0.0001 -0.6664 -0.0474 0.0000 -0.4798 -0.0367 0.0000 -0.0002 0.0000 0.1431 0.0001 0.0001 0.0220 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4652 0.0010 0.6976 0.0181 0.5443 0.0171 0.0004 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 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 12. (1.99995) CR ( 4)Al 1 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 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 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 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 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 -0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) CR ( 3)Cl 3 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 22. (1.99994) CR ( 4)Cl 3 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 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 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 25. (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 26. (1.99994) CR ( 3)Cl 5 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 27. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 29. (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 30. (1.99979) CR ( 2)Cl 6 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. (1.99994) CR ( 3)Cl 6 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. (1.99998) CR ( 4)Cl 6 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 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 35. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 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 37. (1.99994) CR ( 4)Cl 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 38. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98352) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0532 -0.0003 -0.0002 -0.5358 0.0083 0.0000 -0.0002 0.0000 0.0026 0.0000 0.0000 0.0109 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 0.0087 -0.0007 0.0000 0.9933 0.0109 0.0000 0.1124 0.0011 0.0000 -0.0007 0.0000 0.0240 0.0000 0.0000 -0.0065 0.0004 41. (1.92447) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0006 0.0000 0.0000 -0.9996 -0.0116 0.0000 0.0030 -0.0248 0.0000 0.0000 42. (1.97999) LP ( 1)Br 4 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.3555 0.0014 0.3012 0.0012 0.0001 0.0000 43. (1.92821) LP ( 2)Br 4 s( 0.05%)p99.99( 99.95%) 0.0212 0.0003 0.6150 -0.0055 -0.7882 0.0069 0.0014 0.0000 44. (1.91966) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0004 0.0000 -0.0014 0.0000 -0.9999 0.0099 45. (1.98244) LP ( 1)Cl 5 s( 54.51%)p 0.83( 45.46%)d 0.00( 0.03%) 0.0000 -0.0002 0.7383 -0.0089 0.0000 0.0002 0.0000 0.0000 0.0013 0.0000 0.0001 0.6742 -0.0037 -0.0003 0.0000 -0.0001 0.0003 -0.0171 46. (1.95290) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0015 0.0000 0.0000 0.3678 0.0020 -0.0001 0.9296 0.0053 0.0000 -0.0035 -0.0001 0.0000 -0.0084 -0.0215 0.0001 0.0001 47. (1.98239) LP ( 1)Cl 6 s( 54.45%)p 0.84( 45.52%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0006 0.0000 0.0000 0.0017 0.0000 -0.0001 -0.6747 0.0037 -0.0003 0.0000 0.0001 0.0003 -0.0171 48. (1.95284) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0016 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 0.0044 0.0001 -0.0001 0.0084 0.0215 0.0001 0.0002 49. (1.98349) LP ( 1)Cl 7 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0579 0.0003 0.0002 0.5353 -0.0083 0.0000 0.0003 0.0000 0.0028 0.0000 0.0000 0.0109 0.0066 50. (1.93151) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.9923 -0.0109 0.0000 -0.1207 -0.0012 0.0000 0.0035 0.0000 0.0239 0.0000 -0.0001 -0.0069 0.0004 51. (1.92437) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.9996 -0.0117 0.0001 -0.0032 0.0248 0.0000 0.0000 52. (1.97994) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.3524 -0.0014 -0.3046 -0.0012 0.0001 0.0000 53. (1.92805) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0207 0.0004 -0.6235 0.0056 0.7815 -0.0068 0.0019 0.0000 54. (1.91956) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0003 0.0000 -0.0009 0.0000 0.0016 0.0000 -0.9999 0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.13%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0298 0.0210 0.0000 0.1863 -0.3866 0.0000 -0.0694 0.1223 0.0000 0.0000 0.0002 -0.6246 0.0000 -0.0003 0.5660 0.2904 56. (0.02305) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.89%)d 4.03( 80.11%) 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0003 0.0000 -0.0001 0.0004 0.0000 -0.2210 0.3873 0.0010 -0.8159 0.3681 0.0008 0.0009 57. (0.02015) RY*( 3)Al 1 s( 0.03%)p99.99( 36.62%)d99.99( 63.35%) 0.0000 0.0000 -0.0012 0.0170 0.0000 0.0603 -0.2124 0.0000 0.1645 -0.5389 0.0000 -0.0002 0.0005 -0.5268 -0.0008 0.0013 -0.5960 -0.0276 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.65( 98.80%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0004 0.0000 0.0004 -0.1093 0.0009 0.3651 0.9245 0.0012 0.0003 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.87( 64.90%)d17.32( 33.18%) 0.0000 0.0000 0.0071 0.1382 0.0000 -0.0195 -0.5895 0.0000 -0.0345 -0.5477 0.0000 0.0000 0.0007 0.5173 0.0002 -0.0014 0.2363 0.0915 60. (0.00311) RY*( 6)Al 1 s( 4.52%)p10.50( 47.50%)d10.61( 47.98%) 0.0000 0.0000 0.0173 0.2120 0.0000 0.0082 -0.4313 0.0000 0.0146 0.5372 0.0000 0.0001 0.0014 0.1600 0.0011 0.0001 -0.4843 0.4687 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.43%)d 0.20( 16.57%) 0.0000 0.0000 -0.0002 0.0019 0.0000 -0.0003 -0.0013 0.0000 0.0002 0.0015 0.0000 0.0241 0.9131 -0.0012 0.4038 -0.0515 0.0006 -0.0065 62. (0.00188) RY*( 8)Al 1 s( 8.37%)p 3.01( 25.17%)d 7.94( 66.47%) 0.0000 0.0000 -0.0221 0.2884 0.0000 -0.0504 -0.4031 0.0000 0.0243 0.2933 0.0000 -0.0002 -0.0061 -0.0813 -0.0033 0.0008 -0.0022 -0.8112 63. (0.00068) RY*( 9)Al 1 s( 85.16%)p 0.15( 12.40%)d 0.03( 2.44%) 0.0000 0.0000 -0.0037 0.9228 0.0000 0.0272 0.3266 0.0000 -0.0238 -0.1267 0.0000 0.0000 -0.0005 -0.0634 0.0000 -0.0003 0.0710 0.1238 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0300 0.0224 0.0000 -0.1876 0.3887 0.0000 0.0665 -0.1142 0.0000 0.0009 -0.0016 -0.6172 -0.0033 0.0010 0.5745 0.2895 65. (0.02301) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.83%)d 4.04( 80.17%) 0.0000 0.0000 0.0002 0.0005 0.0000 -0.0007 0.0015 0.0000 0.0001 0.0001 0.0000 -0.2209 0.3867 -0.0032 0.8195 -0.3607 0.0013 0.0017 66. (0.02014) RY*( 3)Al 2 s( 0.02%)p99.99( 36.68%)d99.99( 63.29%) 0.0000 0.0000 -0.0016 0.0156 0.0000 -0.0578 0.2062 0.0000 -0.1653 0.5419 0.0000 0.0002 -0.0003 -0.5329 -0.0010 0.0007 -0.5900 -0.0287 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.82( 98.81%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0011 0.0000 -0.0003 0.1092 -0.0008 0.3567 0.9278 -0.0001 0.0003 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.79( 64.75%)d17.40( 33.33%) 0.0000 0.0000 0.0070 0.1382 0.0000 0.0191 0.5828 0.0000 0.0349 0.5535 0.0000 0.0000 0.0002 0.5227 0.0008 0.0013 0.2275 0.0917 69. (0.00310) RY*( 6)Al 2 s( 4.66%)p10.34( 48.19%)d10.12( 47.15%) 0.0000 0.0000 0.0172 0.2152 0.0000 -0.0075 0.4409 0.0000 -0.0149 -0.5359 0.0000 -0.0001 -0.0016 0.1504 0.0002 -0.0003 -0.4858 0.4614 70. (0.00205) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 -0.0002 0.0040 0.0000 0.0004 0.0043 0.0000 -0.0002 -0.0035 0.0000 0.0239 0.9133 -0.0005 -0.4036 0.0477 -0.0005 -0.0072 71. (0.00187) RY*( 8)Al 2 s( 7.99%)p 3.09( 24.69%)d 8.42( 67.32%) 0.0000 0.0000 -0.0223 0.2818 0.0000 0.0508 0.4037 0.0000 -0.0237 -0.2840 0.0000 -0.0003 -0.0088 -0.0820 0.0044 -0.0005 0.0031 -0.8163 72. (0.00068) RY*( 9)Al 2 s( 85.39%)p 0.14( 12.30%)d 0.03( 2.31%) 0.0000 0.0000 -0.0038 0.9241 0.0000 -0.0270 -0.3265 0.0000 0.0236 0.1231 0.0000 -0.0001 -0.0012 -0.0629 -0.0001 -0.0001 0.0704 0.1191 73. (0.00027) RY*( 1)Cl 3 s( 60.72%)p 0.15( 8.89%)d 0.50( 30.39%) 0.0000 0.0000 0.0013 0.7793 0.0000 0.0149 -0.1998 0.0000 0.0078 0.2206 0.0000 0.0000 -0.0005 -0.5357 -0.0003 0.0004 0.0685 0.1104 74. (0.00015) RY*( 2)Cl 3 s( 8.09%)p 2.74( 22.15%)d 8.62( 69.76%) 0.0000 0.0000 -0.0082 0.2844 0.0000 -0.0051 -0.4662 0.0000 -0.0293 -0.0574 0.0000 0.0000 -0.0021 0.4075 0.0002 0.0013 -0.6313 -0.3647 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.39%)d 1.16( 53.61%) 0.0000 0.0000 0.0000 0.0014 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0001 0.0000 0.0104 0.6810 0.0006 0.0684 -0.7290 -0.0017 -0.0012 76. (0.00012) RY*( 4)Cl 3 s( 1.18%)p50.32( 59.31%)d33.53( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0169 -0.0055 0.0000 0.0357 0.7691 0.0000 0.0000 -0.0007 0.5492 0.0006 -0.0006 0.2040 0.2279 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 49.85%)d 1.01( 50.15%) 78. (0.00004) RY*( 6)Cl 3 s( 7.18%)p10.06( 72.25%)d 2.86( 20.57%) 79. (0.00001) RY*( 7)Cl 3 s( 20.89%)p 1.34( 28.01%)d 2.45( 51.10%) 80. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 3.83%)d25.13( 96.17%) 81. (0.00000) RY*( 9)Cl 3 s( 1.95%)p 4.94( 9.64%)d45.31( 88.41%) 82. (0.00007) RY*( 1)Br 4 s( 13.17%)p 6.59( 86.83%) 83. (0.00005) RY*( 2)Br 4 s( 2.54%)p38.30( 97.46%) 84. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4)Br 4 s( 84.30%)p 0.19( 15.70%) 86. (0.00039) RY*( 1)Cl 5 s( 0.42%)p21.84( 9.25%)d99.99( 90.33%) 0.0000 0.0000 -0.0006 0.0651 0.0000 0.0000 -0.0024 0.0000 -0.0001 0.0016 0.0000 -0.0215 -0.3033 -0.2250 -0.0024 -0.0027 0.3995 -0.8325 87. (0.00035) RY*( 2)Cl 5 s( 67.67%)p 0.22( 14.55%)d 0.26( 17.78%) 0.0000 0.0000 0.0005 0.8226 0.0000 0.0001 -0.0019 0.0000 0.0000 -0.0020 0.0000 0.0107 -0.3813 -0.2229 0.0006 -0.0015 -0.3442 0.0980 88. (0.00026) RY*( 3)Cl 5 s( 10.52%)p 0.32( 3.39%)d 8.18( 86.09%) 0.0000 0.0000 0.0003 0.3244 0.0000 0.0002 0.0034 0.0000 -0.0002 -0.0061 0.0000 0.0073 -0.1839 0.7227 0.0007 -0.0035 0.5581 0.1647 89. (0.00026) RY*( 4)Cl 5 s( 0.00%)p 1.00( 9.64%)d 9.38( 90.36%) 0.0000 0.0000 0.0000 0.0014 0.0000 -0.0392 0.2799 0.0000 0.0148 -0.1277 0.0000 0.0001 0.0001 -0.0009 -0.8984 0.3106 0.0001 0.0009 90. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.55%)d 1.10( 52.45%) 0.0000 0.0000 -0.0001 0.0012 0.0000 -0.0133 -0.6242 0.0000 -0.0124 0.2926 0.0000 0.0003 0.0040 -0.0038 -0.4356 -0.5785 0.0070 0.0085 91. (0.00014) RY*( 6)Cl 5 s( 0.00%)p 1.00( 43.36%)d 1.31( 56.64%) 0.0000 0.0000 0.0000 0.0043 0.0000 -0.0037 -0.5614 0.0000 0.0184 0.3436 0.0000 0.0002 0.0016 0.0068 0.0366 0.7517 0.0016 -0.0016 92. (0.00014) RY*( 7)Cl 5 s( 12.77%)p 2.90( 37.07%)d 3.93( 50.16%) 0.0000 0.0000 -0.0091 0.3572 0.0000 0.0001 0.0075 0.0000 0.0001 0.0007 0.0000 0.0220 0.6084 -0.4474 0.0053 0.0051 0.5200 0.1761 93. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 94. (0.00002) RY*( 9)Cl 5 s( 8.61%)p 4.17( 35.86%)d 6.45( 55.53%) 95. (0.00040) RY*( 1)Cl 6 s( 0.29%)p30.37( 8.81%)d99.99( 90.90%) 0.0000 0.0000 -0.0006 0.0539 0.0000 0.0000 -0.0014 0.0000 -0.0001 0.0009 0.0000 0.0217 0.2961 -0.2232 0.0031 0.0032 0.4046 -0.8339 96. (0.00035) RY*( 2)Cl 6 s( 67.43%)p 0.22( 14.82%)d 0.26( 17.75%) 0.0000 0.0000 0.0005 0.8212 0.0000 0.0000 -0.0014 0.0000 0.0000 -0.0033 0.0000 -0.0103 0.3848 -0.2303 -0.0003 0.0014 -0.3424 0.0849 97. (0.00026) RY*( 3)Cl 6 s( 10.86%)p 0.32( 3.49%)d 7.88( 85.64%) 0.0000 0.0000 0.0003 0.3296 0.0000 0.0003 0.0033 0.0000 -0.0001 -0.0055 0.0000 -0.0073 0.1866 0.7212 -0.0011 0.0021 0.5561 0.1642 98. (0.00026) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 0.0000 0.0000 0.0000 0.0010 0.0000 -0.0393 0.2767 0.0000 0.0148 -0.1268 0.0000 -0.0001 -0.0009 -0.0010 0.8997 -0.3100 0.0005 0.0017 99. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.27%)d 1.12( 52.73%) 0.0000 0.0000 -0.0001 0.0030 0.0000 -0.0132 -0.6237 0.0000 -0.0125 0.2887 0.0000 -0.0003 -0.0051 -0.0051 0.4329 0.5829 0.0090 0.0092 100. (0.00014) RY*( 6)Cl 6 s( 0.00%)p 1.00( 43.89%)d 1.28( 56.10%) 0.0000 0.0000 0.0000 0.0047 0.0000 -0.0037 -0.5631 0.0000 0.0183 0.3486 0.0000 -0.0001 -0.0016 0.0057 -0.0359 -0.7481 0.0008 -0.0031 101. (0.00015) RY*( 7)Cl 6 s( 12.80%)p 2.90( 37.09%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3577 0.0000 0.0003 0.0092 0.0000 0.0001 0.0000 0.0000 -0.0221 -0.6085 -0.4470 -0.0073 -0.0066 0.5192 0.1779 102. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 103. (0.00002) RY*( 9)Cl 6 s( 8.60%)p 4.18( 35.91%)d 6.45( 55.49%) 104. (0.00027) RY*( 1)Cl 7 s( 60.57%)p 0.15( 9.27%)d 0.50( 30.17%) 0.0000 0.0000 0.0013 0.7782 0.0000 -0.0149 0.2090 0.0000 -0.0080 -0.2207 0.0000 0.0000 0.0002 -0.5327 -0.0001 0.0000 0.0775 0.1090 105. (0.00015) RY*( 2)Cl 7 s( 7.81%)p 2.86( 22.31%)d 8.95( 69.88%) 0.0000 0.0000 -0.0081 0.2793 0.0000 0.0049 0.4678 0.0000 0.0292 0.0577 0.0000 0.0000 -0.0004 0.3998 0.0001 0.0001 -0.6376 -0.3639 106. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 45.73%)d 1.19( 54.27%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0106 0.6761 0.0002 -0.0755 0.7328 -0.0003 -0.0002 107. (0.00012) RY*( 4)Cl 7 s( 1.16%)p51.28( 59.27%)d34.24( 39.57%) 0.0000 0.0000 0.0100 0.1070 0.0000 0.0173 0.0057 0.0000 -0.0356 -0.7688 0.0000 0.0000 -0.0003 0.5524 0.0002 0.0003 0.1958 0.2285 108. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.42%)d 0.98( 49.58%) 109. (0.00004) RY*( 6)Cl 7 s( 7.13%)p10.03( 71.57%)d 2.99( 21.29%) 110. (0.00001) RY*( 7)Cl 7 s( 21.29%)p 1.32( 28.06%)d 2.38( 50.65%) 111. (0.00001) RY*( 8)Cl 7 s( 0.00%)p 1.00( 3.92%)d24.51( 96.08%) 112. (0.00000) RY*( 9)Cl 7 s( 2.07%)p 4.72( 9.77%)d42.60( 88.16%) 113. (0.00007) RY*( 1)Br 8 s( 13.28%)p 6.53( 86.72%) 114. (0.00005) RY*( 2)Br 8 s( 2.85%)p34.14( 97.15%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 83.88%)p 0.19( 16.12%) 117. (0.07904) BD*( 1)Al 1 -Cl 3 ( 82.68%) 0.9093*Al 1 s( 29.94%)p 2.25( 67.43%)d 0.09( 2.63%) 0.0000 -0.0001 0.5470 -0.0125 0.0000 0.1320 0.0056 0.0000 -0.8088 -0.0507 0.0000 -0.0004 0.0000 -0.0221 0.0000 0.0002 -0.1446 -0.0702 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.0992 -0.0001 0.0000 0.8353 -0.0254 0.0000 0.0007 0.0000 -0.0092 0.0000 0.0001 -0.0363 -0.0212 118. (0.07481) BD*( 1)Al 1 -Br 4 ( 78.90%) 0.8882*Al 1 s( 29.62%)p 2.29( 67.83%)d 0.09( 2.55%) 0.0000 0.0001 -0.5443 0.0003 -0.0001 -0.6714 -0.0475 0.0000 -0.4733 -0.0363 0.0000 0.0001 0.0000 -0.1425 0.0001 0.0001 -0.0248 0.0673 ( 21.10%) -0.4594*Br 4 s( 21.66%)p 3.62( 78.34%) -0.4654 -0.0010 0.7036 0.0183 0.5365 0.0169 -0.0007 0.0000 119. (0.13476) BD*( 1)Al 1 -Cl 5 ( 87.93%) 0.9377*Al 1 s( 20.16%)p 3.80( 76.62%)d 0.16( 3.22%) 0.0000 0.0010 -0.4488 -0.0128 -0.0002 0.4947 0.0152 0.0001 -0.2087 -0.0048 -0.0002 -0.6896 -0.0462 0.0623 0.1379 -0.0596 -0.0612 -0.0448 ( 12.07%) -0.3474*Cl 5 s( 22.80%)p 3.38( 77.06%)d 0.01( 0.14%) 0.0000 0.0002 -0.4774 -0.0078 0.0000 -0.6554 -0.0005 0.0000 0.2621 0.0002 0.0000 0.5219 -0.0048 0.0071 0.0287 -0.0116 -0.0074 -0.0175 120. (0.13477) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9377*Al 1 s( 20.15%)p 3.80( 76.63%)d 0.16( 3.22%) 0.0000 -0.0010 0.4487 0.0128 0.0002 -0.4950 -0.0152 -0.0001 0.2093 0.0048 -0.0002 -0.6892 -0.0462 -0.0625 0.1379 -0.0597 0.0612 0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.81%)p 3.38( 77.05%)d 0.01( 0.14%) 0.0000 -0.0002 0.4776 0.0078 0.0000 0.6553 0.0005 0.0000 -0.2626 -0.0002 0.0000 0.5217 -0.0048 -0.0071 0.0287 -0.0117 0.0074 0.0175 121. (0.13509) BD*( 1)Al 2 -Cl 5 ( 87.96%) 0.9378*Al 2 s( 20.12%)p 3.81( 76.67%)d 0.16( 3.22%) 0.0000 0.0010 -0.4483 -0.0130 0.0002 -0.4968 -0.0153 -0.0001 0.2044 0.0044 -0.0002 -0.6897 -0.0461 0.0614 -0.1383 0.0584 -0.0622 -0.0447 ( 12.04%) -0.3471*Cl 5 s( 22.70%)p 3.40( 77.17%)d 0.01( 0.14%) 0.0000 0.0002 -0.4764 -0.0079 0.0000 0.6583 0.0006 0.0000 -0.2578 -0.0003 0.0000 0.5214 -0.0047 0.0069 -0.0288 0.0113 -0.0075 -0.0175 122. (0.13487) BD*( 1)Al 2 -Cl 6 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 -0.0002 0.4973 0.0154 0.0001 -0.2042 -0.0044 -0.0002 -0.6892 -0.0461 -0.0614 -0.1384 0.0584 0.0624 0.0446 ( 12.06%) -0.3472*Cl 6 s( 22.74%)p 3.39( 77.12%)d 0.01( 0.14%) 0.0000 -0.0002 0.4768 0.0078 0.0000 -0.6584 -0.0005 0.0000 0.2573 0.0002 0.0000 0.5210 -0.0048 -0.0069 -0.0289 0.0113 0.0076 0.0175 123. (0.07890) BD*( 1)Al 2 -Cl 7 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.40%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0129 0.0000 0.1395 0.0058 0.0000 -0.8074 -0.0506 0.0000 -0.0002 0.0000 0.0247 0.0000 0.0000 0.1442 0.0701 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1062 0.0001 0.0000 0.8345 -0.0254 0.0000 -0.0002 0.0000 0.0098 0.0000 0.0000 0.0362 0.0212 124. (0.07480) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.65%)p 2.29( 67.79%)d 0.09( 2.55%) 0.0000 -0.0001 0.5446 0.0000 -0.0001 -0.6664 -0.0474 0.0000 -0.4798 -0.0367 0.0000 -0.0002 0.0000 0.1431 0.0001 0.0001 0.0220 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4652 0.0010 0.6976 0.0181 0.5443 0.0171 0.0004 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 276.4 90.0 279.1 2.7 -- -- -- 2. BD ( 1)Al 1 -Br 4 90.0 37.9 90.0 35.3 2.5 -- -- -- 3. BD ( 1)Al 1 -Cl 5 44.9 157.7 36.9 157.3 8.0 126.2 338.2 8.9 4. BD ( 1)Al 1 -Cl 6 135.1 157.7 143.1 157.2 8.0 53.8 338.2 8.9 5. BD ( 1)Al 2 -Cl 5 44.9 338.2 36.9 337.8 8.0 126.1 158.6 9.0 6. BD ( 1)Al 2 -Cl 6 135.0 338.2 143.0 337.9 8.0 53.9 158.7 8.9 7. BD ( 1)Al 2 -Cl 7 90.0 96.9 90.0 99.6 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 218.5 90.0 215.9 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 275.7 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 6.4 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 179.9 143.6 -- -- -- -- 43. LP ( 2)Br 4 -- -- 89.9 308.0 -- -- -- -- 44. LP ( 3)Br 4 -- -- 179.9 285.7 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.1 82.1 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.2 68.4 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 179.9 70.4 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 89.7 68.4 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 96.2 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 89.8 186.9 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 179.8 186.7 -- -- -- -- 53. LP ( 2)Br 8 -- -- 89.9 128.6 -- -- -- -- 54. LP ( 3)Br 8 -- -- 179.9 119.2 -- -- -- -- 119. BD*( 1)Al 1 -Cl 5 44.9 157.7 36.9 157.3 8.0 126.2 338.2 8.9 120. BD*( 1)Al 1 -Cl 6 135.1 157.7 143.1 157.2 8.0 53.8 338.2 8.9 121. BD*( 1)Al 2 -Cl 5 44.9 338.2 36.9 337.8 8.0 126.1 158.6 9.0 122. BD*( 1)Al 2 -Cl 6 135.0 338.2 143.0 337.9 8.0 53.9 158.7 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 0.89 1.10 0.028 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Br 4 0.92 0.84 0.025 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.74 0.75 0.033 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Cl 3 1.85 0.66 0.032 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 5 2.71 0.58 0.036 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 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 -Br 4 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 6 2.87 0.70 0.041 3. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 6 2.32 0.70 0.037 3. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 7 0.52 0.78 0.018 3. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.79 0.79 0.023 4. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.07 0.021 4. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 4. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.13 0.78 0.027 4. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 4. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 5 2.86 0.70 0.041 4. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 5 2.33 0.70 0.037 4. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 4. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 7 0.52 0.78 0.018 4. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 8 0.79 0.79 0.023 5. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 0.50 0.78 0.018 5. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Br 4 0.83 0.79 0.023 5. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Cl 6 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 7 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.020 6. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.53 1.06 0.021 6. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 0.50 0.78 0.018 6. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Br 4 0.83 0.79 0.023 6. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 5 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 5 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 7 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Cl 5 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Br 8 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 5 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 6 2.73 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 7 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /120. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.55 10.17 0.067 20. CR ( 2)Cl 3 / 57. RY*( 3)Al 1 1.99 10.16 0.128 20. CR ( 2)Cl 3 / 60. RY*( 6)Al 1 0.65 10.07 0.072 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.74 10.45 0.079 25. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.74 10.45 0.079 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.066 30. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.078 35. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.53 10.17 0.066 35. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 2.01 10.16 0.128 35. CR ( 2)Cl 7 / 69. RY*( 6)Al 2 0.66 10.06 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.61 1.28 0.025 39. LP ( 1)Cl 3 / 57. RY*( 3)Al 1 2.49 1.26 0.050 39. LP ( 1)Cl 3 / 60. RY*( 6)Al 1 0.91 1.18 0.029 39. LP ( 1)Cl 3 /118. BD*( 1)Al 1 -Br 4 1.22 1.00 0.032 40. LP ( 2)Cl 3 / 55. RY*( 1)Al 1 2.49 0.73 0.038 40. LP ( 2)Cl 3 / 57. RY*( 3)Al 1 0.72 0.72 0.021 40. LP ( 2)Cl 3 / 82. RY*( 1)Br 4 0.65 4.01 0.046 40. LP ( 2)Cl 3 / 85. RY*( 4)Br 4 0.82 16.12 0.104 40. LP ( 2)Cl 3 /118. BD*( 1)Al 1 -Br 4 7.38 0.45 0.052 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 -Cl 6 3.13 0.37 0.031 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 /119. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.043 41. LP ( 3)Cl 3 /120. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.58 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 82. RY*( 1)Br 4 0.66 4.29 0.048 42. LP ( 1)Br 4 / 85. RY*( 4)Br 4 0.86 16.40 0.107 42. LP ( 1)Br 4 /117. BD*( 1)Al 1 -Cl 3 0.89 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.57 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.60 0.017 43. LP ( 2)Br 4 /117. BD*( 1)Al 1 -Cl 3 6.03 0.42 0.045 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 5 2.79 0.34 0.028 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 6 2.82 0.34 0.028 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /119. BD*( 1)Al 1 -Cl 5 5.97 0.34 0.041 44. LP ( 3)Br 4 /120. BD*( 1)Al 1 -Cl 6 5.94 0.34 0.041 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.01 1.20 0.031 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.53 1.19 0.022 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 2.97 0.51 0.035 46. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Br 4 3.13 0.51 0.036 46. LP ( 2)Cl 5 /123. BD*( 1)Al 2 -Cl 7 2.91 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 3.15 0.51 0.036 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.01 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 3 2.97 0.51 0.035 48. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Br 4 3.12 0.51 0.036 48. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Cl 7 2.92 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 8 3.16 0.51 0.036 49. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.59 1.28 0.025 49. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 2.51 1.26 0.050 49. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.92 1.17 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 50. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 2.50 0.73 0.039 50. LP ( 2)Cl 7 / 66. RY*( 3)Al 2 0.71 0.72 0.020 50. LP ( 2)Cl 7 /113. RY*( 1)Br 8 0.65 4.04 0.047 50. LP ( 2)Cl 7 /116. RY*( 4)Br 8 0.82 16.03 0.104 50. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Cl 5 3.11 0.37 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Cl 6 3.18 0.37 0.031 50. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 51. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 1.92 0.75 0.034 51. LP ( 3)Cl 7 /121. BD*( 1)Al 2 -Cl 5 6.28 0.37 0.044 51. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Cl 6 6.20 0.37 0.043 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.33 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.32 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 7 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 5 2.80 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 6 2.83 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 7 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 5 5.98 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 6 5.94 0.34 0.041 119. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.29 0.36 0.068 119. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.20 0.36 0.109 119. BD*( 1)Al 1 -Cl 5 / 89. RY*( 4)Cl 5 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.84 0.08 0.034 119. BD*( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Br 4 2.80 0.09 0.043 120. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.29 0.36 0.068 120. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.20 0.36 0.109 120. BD*( 1)Al 1 -Cl 6 / 98. RY*( 4)Cl 6 0.65 1.01 0.088 120. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.84 0.08 0.034 120. BD*( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.26 0.36 0.067 121. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 5 / 89. RY*( 4)Cl 5 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 7 1.82 0.08 0.034 121. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 2.78 0.09 0.043 122. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.30 0.36 0.068 122. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.18 0.36 0.108 122. BD*( 1)Al 2 -Cl 6 / 98. RY*( 4)Cl 6 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 7 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97672 -0.72677 120(g),119(g),118(g),57(g) 2. BD ( 1)Al 1 -Br 4 1.96933 -0.55243 120(g),119(g),117(g) 3. BD ( 1)Al 1 -Cl 5 1.96829 -0.67383 120(g),122(v),118(g),117(g) 121(g),124(v),56(g),70(v) 123(v) 4. BD ( 1)Al 1 -Cl 6 1.96827 -0.67414 119(g),121(v),118(g),117(g) 122(g),124(v),56(g),70(v) 123(v) 5. BD ( 1)Al 2 -Cl 5 1.96817 -0.67266 122(g),120(v),124(g),123(g) 119(g),118(v),65(g),61(v) 117(v) 6. BD ( 1)Al 2 -Cl 6 1.96819 -0.67344 121(g),119(v),124(g),123(g) 120(g),118(v),61(v),65(g) 117(v) 7. BD ( 1)Al 2 -Cl 7 1.97670 -0.72711 122(g),121(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96923 -0.55274 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60903 10. CR ( 2)Al 1 1.99943 -4.77066 122(v),121(v) 11. CR ( 3)Al 1 1.99993 -2.80140 12. CR ( 4)Al 1 1.99995 -2.79907 13. CR ( 5)Al 1 1.99991 -2.80318 14. CR ( 1)Al 2 2.00000 -55.60937 15. CR ( 2)Al 2 1.99943 -4.77094 120(v),119(v) 16. CR ( 3)Al 2 1.99993 -2.80169 17. CR ( 4)Al 2 1.99995 -2.79933 18. CR ( 5)Al 2 1.99991 -2.80348 19. CR ( 1)Cl 3 2.00000 -100.87473 20. CR ( 2)Cl 3 1.99977 -9.78119 57(v),60(v),55(v) 21. CR ( 3)Cl 3 1.99998 -7.22173 22. CR ( 4)Cl 3 1.99994 -7.22601 23. CR ( 5)Cl 3 1.99999 -7.22189 24. CR ( 1)Cl 5 2.00000 -100.72239 25. CR ( 2)Cl 5 1.99979 -10.05794 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 5 1.99994 -7.28000 27. CR ( 4)Cl 5 1.99998 -7.27716 28. CR ( 5)Cl 5 1.99997 -7.27987 29. CR ( 1)Cl 6 2.00000 -100.72252 30. CR ( 2)Cl 6 1.99979 -10.05779 56(v),65(v),64(v),55(v) 31. CR ( 3)Cl 6 1.99994 -7.28010 32. CR ( 4)Cl 6 1.99998 -7.27726 33. CR ( 5)Cl 6 1.99997 -7.27996 34. CR ( 1)Cl 7 2.00000 -100.87473 35. CR ( 2)Cl 7 1.99977 -9.78173 66(v),69(v),64(v) 36. CR ( 3)Cl 7 1.99998 -7.22206 37. CR ( 4)Cl 7 1.99994 -7.22633 38. CR ( 5)Cl 7 1.99999 -7.22222 39. LP ( 1)Cl 3 1.98352 -0.89038 57(v),118(v),60(v),55(v) 40. LP ( 2)Cl 3 1.93153 -0.34130 118(v),119(v),120(v),55(v) 85(r),57(v),82(r) 41. LP ( 3)Cl 3 1.92447 -0.34335 120(v),119(v),58(v),56(v) 42. LP ( 1)Br 4 1.97999 -0.62580 59(v),57(v),117(v),85(g) 82(g),55(v) 43. LP ( 2)Br 4 1.92821 -0.31065 117(v),120(v),119(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91966 -0.31197 119(v),120(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98244 -0.80915 56(v),65(v),55(v),64(v) 46. LP ( 2)Cl 5 1.95290 -0.39709 124(v),118(v),117(v),123(v) 47. LP ( 1)Cl 6 1.98239 -0.80892 56(v),65(v),64(v),55(v) 48. LP ( 2)Cl 6 1.95284 -0.39724 124(v),118(v),117(v),123(v) 49. LP ( 1)Cl 7 1.98349 -0.89078 66(v),124(v),69(v),64(v) 50. LP ( 2)Cl 7 1.93151 -0.34160 124(v),122(v),121(v),64(v) 116(r),66(v),113(r) 51. LP ( 3)Cl 7 1.92437 -0.34365 121(v),122(v),67(v),65(v) 52. LP ( 1)Br 8 1.97994 -0.62608 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92805 -0.31089 123(v),122(v),121(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91956 -0.31221 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38582 56. RY*( 2)Al 1 0.02305 0.39104 57. RY*( 3)Al 1 0.02015 0.37427 58. RY*( 4)Al 1 0.00828 0.40277 59. RY*( 5)Al 1 0.00520 0.34094 60. RY*( 6)Al 1 0.00311 0.28524 61. RY*( 7)Al 1 0.00206 0.21008 62. RY*( 8)Al 1 0.00188 0.36852 63. RY*( 9)Al 1 0.00068 0.19451 64. RY*( 1)Al 2 0.02590 0.38553 65. RY*( 2)Al 2 0.02301 0.39071 66. RY*( 3)Al 2 0.02014 0.37407 67. RY*( 4)Al 2 0.00828 0.40255 68. RY*( 5)Al 2 0.00520 0.34100 69. RY*( 6)Al 2 0.00310 0.28287 70. RY*( 7)Al 2 0.00205 0.20977 71. RY*( 8)Al 2 0.00187 0.37050 72. RY*( 9)Al 2 0.00068 0.19492 73. RY*( 1)Cl 3 0.00027 0.79691 74. RY*( 2)Cl 3 0.00015 0.89419 75. RY*( 3)Cl 3 0.00011 0.64649 76. RY*( 4)Cl 3 0.00012 0.57365 77. RY*( 5)Cl 3 0.00007 0.75707 78. RY*( 6)Cl 3 0.00004 0.71650 79. RY*( 7)Cl 3 0.00001 0.73886 80. RY*( 8)Cl 3 0.00001 0.84382 81. RY*( 9)Cl 3 0.00000 0.81929 82. RY*( 1)Br 4 0.00007 3.66597 83. RY*( 2)Br 4 0.00005 0.78035 84. RY*( 3)Br 4 0.00004 0.55485 85. RY*( 4)Br 4 0.00001 15.77535 86. RY*( 1)Cl 5 0.00039 0.75180 87. RY*( 2)Cl 5 0.00035 0.76853 88. RY*( 3)Cl 5 0.00026 0.80505 89. RY*( 4)Cl 5 0.00026 1.03310 90. RY*( 5)Cl 5 0.00018 0.69438 91. RY*( 6)Cl 5 0.00014 0.67280 92. RY*( 7)Cl 5 0.00014 0.63295 93. RY*( 8)Cl 5 0.00005 0.52065 94. RY*( 9)Cl 5 0.00002 0.77067 95. RY*( 1)Cl 6 0.00040 0.75332 96. RY*( 2)Cl 6 0.00035 0.76743 97. RY*( 3)Cl 6 0.00026 0.80470 98. RY*( 4)Cl 6 0.00026 1.03317 99. RY*( 5)Cl 6 0.00018 0.69543 100. RY*( 6)Cl 6 0.00014 0.67114 101. RY*( 7)Cl 6 0.00015 0.63287 102. RY*( 8)Cl 6 0.00005 0.52144 103. RY*( 9)Cl 6 0.00002 0.77067 104. RY*( 1)Cl 7 0.00027 0.79669 105. RY*( 2)Cl 7 0.00015 0.89324 106. RY*( 3)Cl 7 0.00011 0.64876 107. RY*( 4)Cl 7 0.00012 0.57381 108. RY*( 5)Cl 7 0.00007 0.75444 109. RY*( 6)Cl 7 0.00004 0.72087 110. RY*( 7)Cl 7 0.00001 0.73555 111. RY*( 8)Cl 7 0.00001 0.84326 112. RY*( 9)Cl 7 0.00000 0.81783 113. RY*( 1)Br 8 0.00007 3.70282 114. RY*( 2)Br 8 0.00005 0.82819 115. RY*( 3)Br 8 0.00004 0.55465 116. RY*( 4)Br 8 0.00001 15.69152 117. BD*( 1)Al 1 -Cl 3 0.07904 0.10896 118. BD*( 1)Al 1 -Br 4 0.07481 0.11264 119. BD*( 1)Al 1 -Cl 5 0.13476 0.02615 120(g),121(g),122(v),56(g) 118(g),117(g),55(g),89(g) 120. BD*( 1)Al 1 -Cl 6 0.13477 0.02627 119(g),122(g),121(v),56(g) 118(g),117(g),55(g),98(g) 121. BD*( 1)Al 2 -Cl 5 0.13509 0.02527 119(g),122(g),120(v),65(g) 124(g),123(g),64(g),89(g) 122. BD*( 1)Al 2 -Cl 6 0.13487 0.02574 120(g),121(g),119(v),65(g) 124(g),123(g),64(g),98(g) 123. BD*( 1)Al 2 -Cl 7 0.07890 0.10873 124. BD*( 1)Al 2 -Br 8 0.07480 0.11259 ------------------------------- Total Lewis 162.96692 ( 99.3701%) Valence non-Lewis 0.84703 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-28-10-1\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\30-Jan-2014\0 \\# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\A l2Cl4Br2 C2h MO CALCULATION\\0,1\Al,0,-1.5015996,-0.60625037,-0.000675 14\Al,0,1.50621071,0.61209805,-0.00005484\Cl,0,-1.73623988,-2.68696736 ,0.00068124\Br,0,-3.29754021,0.79004978,0.00046669\Cl,0,-0.00167021,0. 00880174,-1.62847786\Cl,0,-0.00189786,0.0101041,1.62622522\Cl,0,1.7586 8879,2.6904881,-0.00010745\Br,0,3.28665682,-0.80311469,0.00061988\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-2352.4162972\RMSD=4.791e-09\Dipole =0.0071835,0.0086382,0.0002528\Quadrupole=-4.075301,-2.3012201,6.37652 11,-0.2582558,0.0023839,0.0024003\PG=C01 [X(Al2Br2Cl4)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 36.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 12:35:51 2014.