Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86433/Gau-10191.inp" -scrdir="/home/scan-user-1/run/86433/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10192. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343699.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; ----------- Isomer 4 MO ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -4.41011 0.10048 0.19624 Al -2.55144 -2.55792 0.32617 Cl -4.23679 -1.6909 1.6262 Cl -2.72476 -0.76654 -1.10378 Br -3.23924 -4.46661 -0.70234 Br -3.72231 2.00917 1.22476 Cl -6.2266 0.00901 -0.84059 Cl -0.73496 -2.46645 1.363 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.410110 0.100480 0.196243 2 13 0 -2.551444 -2.557918 0.326173 3 17 0 -4.236792 -1.690896 1.626197 4 17 0 -2.724762 -0.766542 -1.103782 5 35 0 -3.239242 -4.466612 -0.702345 6 35 0 -3.722313 2.009174 1.224761 7 17 0 -6.226595 0.009011 -0.840590 8 17 0 -0.734959 -2.466449 1.363005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246321 0.000000 3 Cl 2.298660 2.298301 0.000000 4 Cl 2.298302 2.298660 3.254758 0.000000 5 Br 4.799659 2.274648 3.757901 3.757174 0.000000 6 Br 2.274648 4.799659 3.757174 3.757901 6.773691 7 Cl 2.093563 4.632191 3.596392 3.596330 5.382806 8 Cl 4.632191 2.093563 3.596330 3.596392 3.812840 6 7 8 6 Br 0.000000 7 Cl 3.812840 0.000000 8 Cl 5.382806 6.414188 0.000000 Stoichiometry Al2Br2Cl4 Framework group CI[X(Al2Br2Cl4)] Deg. of freedom 9 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.929333 1.329199 -0.064965 2 13 0 0.929333 -1.329199 0.064965 3 17 0 -0.756015 -0.462177 1.364990 4 17 0 0.756015 0.462177 -1.364990 5 35 0 0.241536 -3.237893 -0.963553 6 35 0 -0.241536 3.237893 0.963553 7 17 0 -2.745818 1.237730 -1.101797 8 17 0 2.745818 -1.237730 1.101797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236227 0.2264178 0.1891378 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 65 symmetry adapted cartesian basis functions of AG symmetry. There are 65 symmetry adapted cartesian basis functions of AU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 62 symmetry adapted basis functions of AU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9123376583 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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. 2 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= 3.98D-03 NBF= 62 62 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 62 62 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=45143232. 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) = -2352.41630427 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59176-101.59174-101.53726-101.53725 -56.16346 Alpha occ. eigenvalues -- -56.16345 -9.52748 -9.52742 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23065 -7.23064 -7.22598 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22576 -4.25130 -4.25129 -2.80529 Alpha occ. eigenvalues -- -2.80529 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91055 -0.88766 -0.83733 -0.83559 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51117 -0.50836 -0.46384 -0.43344 Alpha occ. eigenvalues -- -0.42999 -0.41225 -0.40893 -0.40133 -0.38861 Alpha occ. eigenvalues -- -0.37178 -0.35668 -0.35275 -0.34935 -0.34828 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32038 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04771 -0.03208 0.01402 0.01978 Alpha virt. eigenvalues -- 0.02801 0.03047 0.05055 0.08436 0.11548 Alpha virt. eigenvalues -- 0.13241 0.14620 0.15190 0.16968 0.18327 Alpha virt. eigenvalues -- 0.19611 0.27908 0.32940 0.33021 0.33245 Alpha virt. eigenvalues -- 0.33682 0.35200 0.37257 0.37431 0.37836 Alpha virt. eigenvalues -- 0.41240 0.43369 0.44140 0.47418 0.47871 Alpha virt. eigenvalues -- 0.49370 0.52524 0.53259 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54350 0.55220 0.55372 0.58848 0.61787 Alpha virt. eigenvalues -- 0.61937 0.63478 0.63954 0.64568 0.64671 Alpha virt. eigenvalues -- 0.67052 0.68872 0.74333 0.79841 0.80545 Alpha virt. eigenvalues -- 0.81857 0.84461 0.84679 0.84804 0.85494 Alpha virt. eigenvalues -- 0.85648 0.86735 0.89810 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96898 0.97994 1.05149 1.06551 1.09193 Alpha virt. eigenvalues -- 1.14449 1.25532 1.25854 19.29824 19.41002 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59176-101.59174-101.53726-101.53725 -56.16346 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.70513 2 2S 0.00005 0.00000 0.00000 0.00003 0.00777 3 2PX 0.00002 0.00000 0.00001 0.00001 0.00002 4 2PY 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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 0.24042 117 4PX 0.00000 0.15223 118 4PY 0.00000 0.00000 0.27229 119 4PZ 0.00000 0.00000 0.00000 0.24201 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00069 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 0.00168 122 5D-1 0.00000 0.00029 123 5D+2 0.00000 0.00000 0.00130 124 5D-2 0.00000 0.00000 0.00000 0.00089 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98779 4 2PY 1.98746 5 2PZ 1.98752 6 3S 0.83722 7 3PX 0.44275 8 3PY 0.44738 9 3PZ 0.38784 10 4S -0.06842 11 4PX 0.05511 12 4PY 0.06031 13 4PZ 0.05212 14 5D 0 0.04004 15 5D+1 0.07237 16 5D-1 0.07737 17 5D+2 0.08033 18 5D-2 0.06479 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98779 22 2PY 1.98746 23 2PZ 1.98752 24 3S 0.83722 25 3PX 0.44275 26 3PY 0.44738 27 3PZ 0.38784 28 4S -0.06842 29 4PX 0.05511 30 4PY 0.06031 31 4PZ 0.05212 32 5D 0 0.04004 33 5D+1 0.07237 34 5D-1 0.07737 35 5D+2 0.08033 36 5D-2 0.06479 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99105 40 2PY 1.99056 41 2PZ 1.99111 42 3S 1.41450 43 3PX 1.24083 44 3PY 1.20432 45 3PZ 1.23464 46 4S 0.52871 47 4PX 0.53425 48 4PY 0.49650 49 4PZ 0.52239 50 5D 0 0.00192 51 5D+1 0.00366 52 5D-1 0.00456 53 5D+2 0.00237 54 5D-2 0.00124 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99105 58 2PY 1.99056 59 2PZ 1.99111 60 3S 1.41450 61 3PX 1.24083 62 3PY 1.20432 63 3PZ 1.23464 64 4S 0.52871 65 4PX 0.53425 66 4PY 0.49650 67 4PZ 0.52239 68 5D 0 0.00192 69 5D+1 0.00366 70 5D-1 0.00456 71 5D+2 0.00237 72 5D-2 0.00124 73 5 Br 1S 0.48107 74 2S 1.47918 75 3PX 0.96334 76 3PY 0.86602 77 3PZ 0.93971 78 4PX 0.87656 79 4PY 0.69142 80 4PZ 0.85252 81 6 Br 1S 0.48107 82 2S 1.47918 83 3PX 0.96334 84 3PY 0.86602 85 3PZ 0.93971 86 4PX 0.87656 87 4PY 0.69142 88 4PZ 0.85252 89 7 Cl 1S 1.99965 90 2S 1.99704 91 2PX 1.99032 92 2PY 1.99160 93 2PZ 1.99122 94 3S 1.40948 95 3PX 1.15021 96 3PY 1.26894 97 3PZ 1.22406 98 4S 0.52483 99 4PX 0.43537 100 4PY 0.61876 101 4PZ 0.57086 102 5D 0 0.00128 103 5D+1 0.00446 104 5D-1 0.00057 105 5D+2 0.00344 106 5D-2 0.00166 107 8 Cl 1S 1.99965 108 2S 1.99704 109 2PX 1.99032 110 2PY 1.99160 111 2PZ 1.99122 112 3S 1.40948 113 3PX 1.15021 114 3PY 1.26894 115 3PZ 1.22406 116 4S 0.52483 117 4PX 0.43537 118 4PY 0.61876 119 4PZ 0.57086 120 5D 0 0.00128 121 5D+1 0.00446 122 5D-1 0.00057 123 5D+2 0.00344 124 5D-2 0.00166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291034 -0.044191 0.198993 0.199172 -0.001685 0.448333 2 Al -0.044191 11.291034 0.199172 0.198993 0.448333 -0.001685 3 Cl 0.198993 0.199172 16.884349 -0.050015 -0.017997 -0.018028 4 Cl 0.199172 0.198993 -0.050015 16.884349 -0.018028 -0.017997 5 Br -0.001685 0.448333 -0.017997 -0.018028 6.756502 -0.000003 6 Br 0.448333 -0.001685 -0.018028 -0.017997 -0.000003 6.756502 7 Cl 0.419955 -0.004637 -0.018505 -0.018511 0.000002 -0.017300 8 Cl -0.004637 0.419955 -0.018511 -0.018505 -0.017300 0.000002 7 8 1 Al 0.419955 -0.004637 2 Al -0.004637 0.419955 3 Cl -0.018505 -0.018511 4 Cl -0.018511 -0.018505 5 Br 0.000002 -0.017300 6 Br -0.017300 0.000002 7 Cl 16.822741 -0.000003 8 Cl -0.000003 16.822741 Mulliken charges: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183743 8 Cl -0.183743 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493025 2 Al 0.493025 3 Cl -0.159458 4 Cl -0.159458 5 Br -0.149824 6 Br -0.149824 7 Cl -0.183743 8 Cl -0.183743 Electronic spatial extent (au): = 2637.1110 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= -112.3869 YY= -115.6607 ZZ= -106.3784 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9116 YY= -4.1853 ZZ= 5.0969 XY= 2.4141 XZ= -4.4270 YZ= -2.9868 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= -1546.2698 YYYY= -2684.0627 ZZZZ= -772.4517 XXXY= 419.7873 XXXZ= -154.4920 YYYX= 425.6069 YYYZ= -149.8940 ZZZX= -140.5536 ZZZY= -134.3669 XXYY= -702.5957 XXZZ= -379.1608 YYZZ= -558.8353 XXYZ= -29.4358 YYXZ= -43.9783 ZZXY= 135.5862 N-N= 8.239123376583D+02 E-N=-7.231254156058D+03 KE= 2.329923968771D+03 Symmetry AG KE= 1.164609222403D+03 Symmetry AU KE= 1.165314746368D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591757 137.057721 2 O -101.591736 137.060767 3 O -101.537258 137.060069 4 O -101.537251 137.061016 5 O -56.163465 79.221814 6 O -56.163447 79.224137 7 O -9.527479 21.697829 8 O -9.527423 21.705355 9 O -9.471028 21.704210 10 O -9.471009 21.706693 11 O -7.285454 20.529869 12 O -7.285439 20.532910 13 O -7.284570 20.537384 14 O -7.284563 20.540025 15 O -7.281142 20.542528 16 O -7.281111 20.547704 17 O -7.230645 20.535274 18 O -7.230644 20.535491 19 O -7.225983 20.546423 20 O -7.225980 20.546827 21 O -7.225769 20.544103 22 O -7.225761 20.545558 23 O -4.251303 10.834697 24 O -4.251288 10.838077 25 O -2.805291 9.814158 26 O -2.805290 9.814086 27 O -2.804501 9.805547 28 O -2.804468 9.805825 29 O -2.802790 9.804074 30 O -2.802780 9.805568 31 O -0.910550 2.878613 32 O -0.887658 3.150167 33 O -0.837334 3.022882 34 O -0.835593 3.070445 35 O -0.780309 0.524401 36 O -0.779299 0.532337 37 O -0.511170 1.853836 38 O -0.508361 2.053625 39 O -0.463839 2.081908 40 O -0.433443 1.941567 41 O -0.429993 1.976903 42 O -0.412253 2.468629 43 O -0.408931 2.056367 44 O -0.401329 2.254919 45 O -0.388612 1.283965 46 O -0.371783 1.568525 47 O -0.356678 2.125704 48 O -0.352754 1.983753 49 O -0.349353 2.056559 50 O -0.348277 2.295798 51 O -0.325838 0.731310 52 O -0.320524 0.794639 53 O -0.320376 0.849477 54 O -0.318458 0.899917 55 V -0.063878 1.934980 56 V -0.047706 2.318721 57 V -0.032082 1.323934 58 V 0.014023 1.011514 59 V 0.019778 1.490775 60 V 0.028012 1.484475 61 V 0.030466 1.265388 62 V 0.050547 1.089312 63 V 0.084361 1.048631 64 V 0.115483 1.120341 65 V 0.132411 1.262323 66 V 0.146200 1.226823 67 V 0.151903 1.473090 68 V 0.169676 1.450906 69 V 0.183265 1.456912 70 V 0.196109 0.994438 71 V 0.279078 1.480398 72 V 0.329396 1.758353 73 V 0.330207 2.238078 74 V 0.332453 1.668078 75 V 0.336817 1.487759 76 V 0.351996 1.517903 77 V 0.372572 1.271798 78 V 0.374313 1.341386 79 V 0.378364 2.008956 80 V 0.412399 2.012112 81 V 0.433691 1.718435 82 V 0.441404 1.611780 83 V 0.474180 2.240931 84 V 0.478710 2.155110 85 V 0.493696 2.501067 86 V 0.525241 1.690792 87 V 0.532590 2.207644 88 V 0.533140 2.742183 89 V 0.535848 1.853318 90 V 0.543504 2.417907 91 V 0.552200 2.533021 92 V 0.553716 2.902402 93 V 0.588483 1.638983 94 V 0.617868 2.013967 95 V 0.619369 2.106038 96 V 0.634785 3.021935 97 V 0.639539 2.279400 98 V 0.645681 2.181651 99 V 0.646708 1.888092 100 V 0.670524 3.286558 101 V 0.688718 2.780835 102 V 0.743334 2.605478 103 V 0.798410 2.667559 104 V 0.805454 2.650497 105 V 0.818567 2.694769 106 V 0.844611 2.685619 107 V 0.846789 2.638323 108 V 0.848040 2.656898 109 V 0.854942 2.642716 110 V 0.856479 2.640609 111 V 0.867349 2.667582 112 V 0.898103 2.660200 113 V 0.950958 2.669309 114 V 0.954669 2.688938 115 V 0.968977 2.734181 116 V 0.979940 2.694541 117 V 1.051486 3.076248 118 V 1.065508 3.291948 119 V 1.091931 2.864038 120 V 1.144491 2.930787 121 V 1.255319 3.174641 122 V 1.258537 3.168272 123 V 19.298245 4.376345 124 V 19.410023 4.380322 Total kinetic energy from orbitals= 2.329923968771D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Isomer 4 MO 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 Al 1 S Cor( 1S) 2.00000 -55.60929 2 Al 1 S Cor( 2S) 1.99944 -4.77030 3 Al 1 S Val( 3S) 0.63385 -0.22835 4 Al 1 S Ryd( 4S) 0.00112 0.18508 5 Al 1 px Cor( 2p) 1.99994 -2.80055 6 Al 1 px Val( 3p) 0.32276 -0.04440 7 Al 1 px Ryd( 4p) 0.00636 0.17815 8 Al 1 py Cor( 2p) 1.99993 -2.80144 9 Al 1 py Val( 3p) 0.33838 -0.01863 10 Al 1 py Ryd( 4p) 0.00735 0.20835 11 Al 1 pz Cor( 2p) 1.99993 -2.80207 12 Al 1 pz Val( 3p) 0.31480 -0.04892 13 Al 1 pz Ryd( 4p) 0.00568 0.16694 14 Al 1 dxy Ryd( 3d) 0.01168 0.43966 15 Al 1 dxz Ryd( 3d) 0.01084 0.50609 16 Al 1 dyz Ryd( 3d) 0.01217 0.49334 17 Al 1 dx2y2 Ryd( 3d) 0.01280 0.50037 18 Al 1 dz2 Ryd( 3d) 0.00648 0.41406 19 Al 2 S Cor( 1S) 2.00000 -55.60929 20 Al 2 S Cor( 2S) 1.99944 -4.77030 21 Al 2 S Val( 3S) 0.63385 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18508 23 Al 2 px Cor( 2p) 1.99994 -2.80055 24 Al 2 px Val( 3p) 0.32276 -0.04440 25 Al 2 px Ryd( 4p) 0.00636 0.17815 26 Al 2 py Cor( 2p) 1.99993 -2.80144 27 Al 2 py Val( 3p) 0.33838 -0.01863 28 Al 2 py Ryd( 4p) 0.00735 0.20835 29 Al 2 pz Cor( 2p) 1.99993 -2.80207 30 Al 2 pz Val( 3p) 0.31480 -0.04892 31 Al 2 pz Ryd( 4p) 0.00568 0.16694 32 Al 2 dxy Ryd( 3d) 0.01168 0.43966 33 Al 2 dxz Ryd( 3d) 0.01084 0.50609 34 Al 2 dyz Ryd( 3d) 0.01217 0.49334 35 Al 2 dx2y2 Ryd( 3d) 0.01280 0.50037 36 Al 2 dz2 Ryd( 3d) 0.00648 0.41406 37 Cl 3 S Cor( 1S) 2.00000 -100.72207 38 Cl 3 S Cor( 2S) 1.99979 -10.05702 39 Cl 3 S Val( 3S) 1.86637 -1.13319 40 Cl 3 S Ryd( 4S) 0.00066 0.70259 41 Cl 3 px Cor( 2p) 1.99997 -7.27852 42 Cl 3 px Val( 3p) 1.86742 -0.40885 43 Cl 3 px Ryd( 4p) 0.00017 0.55428 44 Cl 3 py Cor( 2p) 1.99995 -7.27949 45 Cl 3 py Val( 3p) 1.81580 -0.41133 46 Cl 3 py Ryd( 4p) 0.00015 0.60122 47 Cl 3 pz Cor( 2p) 1.99998 -7.27886 48 Cl 3 pz Val( 3p) 1.87349 -0.41584 49 Cl 3 pz Ryd( 4p) 0.00020 0.51949 50 Cl 3 dxy Ryd( 3d) 0.00065 0.83891 51 Cl 3 dxz Ryd( 3d) 0.00202 0.87444 52 Cl 3 dyz Ryd( 3d) 0.00231 0.90021 53 Cl 3 dx2y2 Ryd( 3d) 0.00111 0.84942 54 Cl 3 dz2 Ryd( 3d) 0.00126 0.81091 55 Cl 4 S Cor( 1S) 2.00000 -100.72207 56 Cl 4 S Cor( 2S) 1.99979 -10.05702 57 Cl 4 S Val( 3S) 1.86637 -1.13319 58 Cl 4 S Ryd( 4S) 0.00066 0.70259 59 Cl 4 px Cor( 2p) 1.99997 -7.27852 60 Cl 4 px Val( 3p) 1.86742 -0.40885 61 Cl 4 px Ryd( 4p) 0.00017 0.55428 62 Cl 4 py Cor( 2p) 1.99995 -7.27949 63 Cl 4 py Val( 3p) 1.81580 -0.41133 64 Cl 4 py Ryd( 4p) 0.00015 0.60122 65 Cl 4 pz Cor( 2p) 1.99998 -7.27886 66 Cl 4 pz Val( 3p) 1.87349 -0.41584 67 Cl 4 pz Ryd( 4p) 0.00020 0.51949 68 Cl 4 dxy Ryd( 3d) 0.00065 0.83891 69 Cl 4 dxz Ryd( 3d) 0.00202 0.87444 70 Cl 4 dyz Ryd( 3d) 0.00231 0.90021 71 Cl 4 dx2y2 Ryd( 3d) 0.00111 0.84942 72 Cl 4 dz2 Ryd( 3d) 0.00126 0.81091 73 Br 5 S Val( 4S) 1.89091 -0.71012 74 Br 5 S Ryd( 5S) 0.00002 19.04911 75 Br 5 px Val( 4p) 1.90296 -0.31271 76 Br 5 px Ryd( 5p) 0.00031 0.57705 77 Br 5 py Val( 4p) 1.73457 -0.32496 78 Br 5 py Ryd( 5p) 0.00074 0.59494 79 Br 5 pz Val( 4p) 1.86750 -0.31571 80 Br 5 pz Ryd( 5p) 0.00041 0.55890 81 Br 6 S Val( 4S) 1.89091 -0.71012 82 Br 6 S Ryd( 5S) 0.00002 19.04911 83 Br 6 px Val( 4p) 1.90296 -0.31271 84 Br 6 px Ryd( 5p) 0.00031 0.57705 85 Br 6 py Val( 4p) 1.73457 -0.32496 86 Br 6 py Ryd( 5p) 0.00074 0.59494 87 Br 6 pz Val( 4p) 1.86750 -0.31571 88 Br 6 pz Ryd( 5p) 0.00041 0.55890 89 Cl 7 S Cor( 1S) 2.00000 -100.87468 90 Cl 7 S Cor( 2S) 1.99977 -9.78044 91 Cl 7 S Val( 3S) 1.88585 -1.09770 92 Cl 7 S Ryd( 4S) 0.00018 0.68559 93 Cl 7 px Cor( 2p) 1.99995 -7.22528 94 Cl 7 px Val( 3p) 1.78586 -0.36835 95 Cl 7 px Ryd( 4p) 0.00100 0.49824 96 Cl 7 py Cor( 2p) 1.99999 -7.22190 97 Cl 7 py Val( 3p) 1.92921 -0.34146 98 Cl 7 py Ryd( 4p) 0.00032 0.55305 99 Cl 7 pz Cor( 2p) 1.99998 -7.22312 100 Cl 7 pz Val( 3p) 1.87903 -0.35144 101 Cl 7 pz Ryd( 4p) 0.00059 0.50315 102 Cl 7 dxy Ryd( 3d) 0.00103 0.88068 103 Cl 7 dxz Ryd( 3d) 0.00220 0.98100 104 Cl 7 dyz Ryd( 3d) 0.00034 0.86150 105 Cl 7 dx2y2 Ryd( 3d) 0.00170 0.94971 106 Cl 7 dz2 Ryd( 3d) 0.00078 0.87485 107 Cl 8 S Cor( 1S) 2.00000 -100.87468 108 Cl 8 S Cor( 2S) 1.99977 -9.78044 109 Cl 8 S Val( 3S) 1.88585 -1.09770 110 Cl 8 S Ryd( 4S) 0.00018 0.68559 111 Cl 8 px Cor( 2p) 1.99995 -7.22528 112 Cl 8 px Val( 3p) 1.78586 -0.36835 113 Cl 8 px Ryd( 4p) 0.00100 0.49824 114 Cl 8 py Cor( 2p) 1.99999 -7.22190 115 Cl 8 py Val( 3p) 1.92921 -0.34146 116 Cl 8 py Ryd( 4p) 0.00032 0.55305 117 Cl 8 pz Cor( 2p) 1.99998 -7.22312 118 Cl 8 pz Val( 3p) 1.87903 -0.35144 119 Cl 8 pz Ryd( 4p) 0.00059 0.50315 120 Cl 8 dxy Ryd( 3d) 0.00103 0.88068 121 Cl 8 dxz Ryd( 3d) 0.00220 0.98100 122 Cl 8 dyz Ryd( 3d) 0.00034 0.86150 123 Cl 8 dx2y2 Ryd( 3d) 0.00170 0.94971 124 Cl 8 dz2 Ryd( 3d) 0.00078 0.87485 [ 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 1.31648 9.99924 1.60979 0.07449 11.68352 Al 2 1.31648 9.99924 1.60979 0.07449 11.68352 Cl 3 -0.43130 9.99969 7.42308 0.00853 17.43130 Cl 4 -0.43130 9.99969 7.42308 0.00853 17.43130 Br 5 -0.39741 28.00000 7.39593 0.00147 35.39741 Br 6 -0.39741 28.00000 7.39593 0.00147 35.39741 Cl 7 -0.48778 9.99968 7.47996 0.00814 17.48778 Cl 8 -0.48778 9.99968 7.47996 0.00814 17.48778 ======================================================================= * Total * 0.00000 115.99721 47.81753 0.18527 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81753 ( 99.6198% of 48) Natural Minimal Basis 163.81473 ( 99.8870% of 164) Natural Rydberg Basis 0.18527 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51) Br 6 [core]4S( 1.89)4p( 5.51) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96699 1.03301 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 46.96980 ( 97.854% of 48) ================== ============================ Total Lewis 162.96699 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84705 ( 0.516% of 164) Rydberg non-Lewis 0.18597 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03301 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Al 1 -Cl 3 ( 12.05%) 0.3472*Al 1 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0003 -0.0091 -0.0133 0.0001 -0.6333 -0.0268 0.0002 0.6025 0.0385 -0.0291 0.0105 -0.1497 -0.0930 0.0136 ( 87.95%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.1585 -0.0025 0.0000 0.7293 -0.0009 0.0000 -0.4627 0.0040 0.0026 -0.0011 -0.0319 -0.0163 0.0088 2. (1.96825) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.6315 0.0295 0.0003 -0.2415 -0.0006 -0.0002 -0.5539 -0.0389 -0.0922 -0.1300 0.0585 0.0577 -0.0083 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6430 0.0019 0.0000 0.4332 0.0018 0.0000 0.4122 -0.0040 -0.0110 -0.0296 0.0114 0.0145 0.0055 3. (1.96927) BD ( 1)Al 1 -Br 6 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.2156 -0.0176 -0.0001 -0.7066 -0.0505 0.0000 -0.3589 -0.0269 -0.0830 -0.0338 -0.1034 0.0796 0.0208 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.2609 0.0092 0.7461 0.0199 0.3977 0.0119 4. (1.97670) BD ( 1)Al 1 -Cl 7 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.7173 -0.0442 0.0000 0.0035 -0.0024 0.0000 -0.3961 -0.0253 0.0230 0.1171 0.0056 0.1092 -0.0124 ( 82.68%) 0.9093*Cl 7 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7307 -0.0214 0.0000 0.0321 -0.0039 0.0000 0.4154 -0.0132 0.0022 0.0318 0.0010 0.0284 -0.0057 5. (1.96825) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.6315 0.0295 0.0003 -0.2415 -0.0006 -0.0002 -0.5539 -0.0389 0.0922 0.1300 -0.0585 -0.0577 0.0083 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6430 0.0019 0.0000 0.4332 0.0018 0.0000 0.4122 -0.0040 0.0110 0.0296 -0.0114 -0.0145 -0.0055 6. (1.96823) BD ( 1)Al 2 -Cl 4 ( 12.05%) 0.3472*Al 2 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 -0.0003 -0.0091 -0.0133 0.0001 -0.6333 -0.0268 0.0002 0.6025 0.0385 0.0291 -0.0105 0.1497 0.0930 -0.0136 ( 87.95%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.1585 -0.0025 0.0000 0.7293 -0.0009 0.0000 -0.4627 0.0040 -0.0026 0.0011 0.0319 0.0163 -0.0088 7. (1.96927) BD ( 1)Al 2 -Br 5 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.2156 -0.0176 -0.0001 -0.7066 -0.0505 0.0000 -0.3589 -0.0269 0.0830 0.0338 0.1034 -0.0796 -0.0208 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.2609 0.0092 0.7461 0.0199 0.3977 0.0119 8. (1.97670) BD ( 1)Al 2 -Cl 8 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.7173 -0.0442 0.0000 0.0035 -0.0024 0.0000 -0.3961 -0.0253 -0.0230 -0.1171 -0.0056 -0.1092 0.0124 ( 82.68%) 0.9093*Cl 8 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7307 -0.0214 0.0000 0.0321 -0.0039 0.0000 0.4154 -0.0132 -0.0022 -0.0318 -0.0010 -0.0284 0.0057 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 0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99993) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 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 -0.0006 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0001 0.0000 -0.0001 -0.0001 -0.0001 0.0000 0.0000 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 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. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99998) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99998) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 7 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 32. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99998) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99995) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99998) CR ( 5)Cl 8 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 39. (1.98243) LP ( 1)Cl 3 s( 54.49%)p 0.83( 45.48%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 -0.3134 0.0017 0.0000 -0.1915 0.0010 0.0000 0.5657 -0.0031 -0.0042 0.0114 0.0069 -0.0021 -0.0096 40. (1.95293) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6798 0.0039 0.0000 0.4922 0.0027 0.0000 0.5431 0.0031 0.0097 -0.0074 -0.0059 0.0041 -0.0182 41. (1.98243) LP ( 1)Cl 4 s( 54.49%)p 0.83( 45.48%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.3134 -0.0017 0.0000 0.1915 -0.0010 0.0000 -0.5657 0.0031 -0.0042 0.0114 0.0069 -0.0021 -0.0096 42. (1.95293) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.6798 0.0039 0.0000 0.4922 0.0027 0.0000 0.5431 0.0031 -0.0097 0.0074 0.0059 -0.0041 0.0182 43. (1.97996) LP ( 1)Br 5 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.1567 -0.0006 -0.3818 -0.0015 -0.2161 -0.0009 44. (1.92815) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 0.8312 -0.0073 -0.4652 0.0042 0.3034 -0.0026 45. (1.91962) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 0.4651 -0.0046 0.2842 -0.0028 -0.8383 0.0083 46. (1.97996) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.1567 0.0006 0.3818 0.0015 0.2161 0.0009 47. (1.92815) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 -0.8312 0.0073 0.4652 -0.0042 -0.3034 0.0026 48. (1.91962) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 -0.4651 0.0046 -0.2842 0.0028 0.8383 -0.0083 49. (1.98349) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4659 0.0071 0.0000 -0.0302 0.0010 -0.0001 -0.2683 0.0042 -0.0007 -0.0098 -0.0005 -0.0085 0.0018 50. (1.93147) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0085 -0.0007 0.0000 -0.1777 -0.0020 0.0000 0.9570 0.0105 0.0000 0.2276 0.0025 0.0207 0.0029 0.0117 -0.0041 0.0052 51. (1.92439) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4640 -0.0054 0.0000 -0.2855 -0.0033 0.0000 0.8381 0.0098 -0.0066 0.0125 -0.0028 -0.0098 0.0179 52. (1.98349) LP ( 1)Cl 8 s( 70.98%)p 0.41( 29.01%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4659 -0.0071 0.0000 0.0302 -0.0010 0.0001 0.2683 -0.0042 -0.0007 -0.0098 -0.0005 -0.0085 0.0018 53. (1.93147) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0085 -0.0007 0.0000 0.1777 0.0020 0.0000 -0.9570 -0.0105 0.0000 -0.2276 -0.0025 0.0207 0.0029 0.0117 -0.0041 0.0052 54. (1.92439) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4640 -0.0054 0.0000 -0.2855 -0.0033 0.0000 0.8381 0.0098 0.0066 -0.0125 0.0028 0.0098 -0.0179 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0220 0.0000 -0.1090 0.2066 0.0000 0.1664 -0.3485 0.0000 -0.0035 -0.0046 -0.6255 -0.4692 -0.3950 -0.1575 -0.0512 56. (0.02301) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.1025 -0.1796 0.0000 0.0631 -0.1107 0.0000 -0.1852 0.3242 0.1804 0.4223 -0.6175 -0.4512 0.0761 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.67%)d99.99( 63.31%) 0.0000 0.0000 -0.0015 0.0158 0.0000 0.1224 -0.3968 0.0000 0.0811 -0.2810 0.0000 0.0955 -0.3155 -0.1722 0.3065 -0.3074 0.6436 0.0281 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.20%)d82.32( 98.80%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0002 -0.0508 0.0000 0.0001 -0.0311 0.0000 -0.0003 0.0919 0.4182 -0.3185 -0.2530 0.1771 -0.7850 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.65( 64.82%)d17.26( 33.25%) 0.0000 0.0000 0.0071 0.1386 0.0000 -0.0239 -0.3013 0.0000 -0.0237 -0.6392 0.0000 -0.0213 -0.3839 0.3211 -0.1749 0.2487 -0.3613 0.0803 60. (0.00311) RY*( 6)Al 1 s( 4.62%)p10.38( 47.94%)d10.27( 47.44%) 0.0000 0.0000 0.0172 0.2142 0.0000 0.0103 0.5728 0.0000 0.0096 -0.3308 0.0000 0.0089 0.2039 0.4134 -0.0795 -0.1494 0.3595 0.3816 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0112 -0.4242 0.0000 -0.0068 -0.2599 0.0000 0.0201 0.7659 -0.1294 -0.1489 0.3015 0.1780 0.0619 62. (0.00187) RY*( 8)Al 1 s( 8.13%)p 3.05( 24.82%)d 8.25( 67.05%) 0.0000 0.0000 -0.0223 0.2842 0.0000 0.0342 0.3531 0.0000 -0.0442 -0.3370 0.0000 0.0040 0.0828 -0.2487 0.5494 0.2944 -0.0648 -0.4647 63. (0.00068) RY*( 9)Al 1 s( 85.29%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0274 -0.1953 0.0000 0.0219 0.2899 0.0000 -0.0077 -0.0100 -0.0477 -0.1152 -0.0771 -0.0144 0.0430 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0220 0.0000 0.1090 -0.2066 0.0000 -0.1664 0.3485 0.0000 0.0035 0.0046 -0.6255 -0.4692 -0.3950 -0.1575 -0.0512 65. (0.02301) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.1025 0.1796 0.0000 -0.0631 0.1107 0.0000 0.1852 -0.3242 0.1804 0.4223 -0.6175 -0.4512 0.0761 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.67%)d99.99( 63.31%) 0.0000 0.0000 -0.0015 0.0158 0.0000 -0.1224 0.3968 0.0000 -0.0811 0.2810 0.0000 -0.0955 0.3155 -0.1722 0.3065 -0.3074 0.6436 0.0281 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.32( 98.80%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0508 0.0000 -0.0001 0.0311 0.0000 0.0003 -0.0919 0.4182 -0.3185 -0.2530 0.1771 -0.7850 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.65( 64.82%)d17.26( 33.25%) 0.0000 0.0000 0.0071 0.1386 0.0000 0.0239 0.3013 0.0000 0.0237 0.6392 0.0000 0.0213 0.3839 0.3211 -0.1749 0.2487 -0.3613 0.0803 69. (0.00311) RY*( 6)Al 2 s( 4.62%)p10.38( 47.94%)d10.27( 47.44%) 0.0000 0.0000 0.0172 0.2142 0.0000 -0.0103 -0.5728 0.0000 -0.0096 0.3308 0.0000 -0.0089 -0.2039 0.4134 -0.0795 -0.1494 0.3595 0.3816 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0112 -0.4242 0.0000 -0.0068 -0.2599 0.0000 0.0201 0.7659 0.1294 0.1489 -0.3015 -0.1780 -0.0619 71. (0.00187) RY*( 8)Al 2 s( 8.13%)p 3.05( 24.82%)d 8.25( 67.05%) 0.0000 0.0000 -0.0223 0.2842 0.0000 -0.0342 -0.3531 0.0000 0.0442 0.3370 0.0000 -0.0040 -0.0828 -0.2487 0.5494 0.2944 -0.0648 -0.4647 72. (0.00068) RY*( 9)Al 2 s( 85.29%)p 0.14( 12.36%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0274 0.1953 0.0000 -0.0219 -0.2899 0.0000 0.0077 0.0100 -0.0477 -0.1152 -0.0771 -0.0144 0.0430 73. (0.00039) RY*( 1)Cl 3 s( 0.34%)p26.30( 8.97%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0584 0.0000 0.0100 0.1387 0.0000 0.0061 0.0850 0.0000 -0.0181 -0.2506 -0.5169 0.3691 0.2596 -0.3152 -0.5803 74. (0.00035) RY*( 2)Cl 3 s( 67.59%)p 0.22( 14.80%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8221 0.0000 -0.0049 0.1784 0.0000 -0.0030 0.1093 0.0000 0.0088 -0.3226 -0.0154 0.1045 -0.1806 0.3530 0.0880 75. (0.00026) RY*( 3)Cl 3 s( 3.35%)p 2.26( 7.56%)d26.58( 89.09%) 0.0000 0.0000 0.0002 0.1831 0.0000 -0.0212 0.2000 0.0000 0.0277 -0.1715 0.0000 0.0025 -0.0707 0.0142 -0.5642 0.7557 0.0067 0.0345 76. (0.00026) RY*( 4)Cl 3 s( 7.30%)p 0.72( 5.28%)d11.97( 87.41%) 0.0000 0.0000 0.0002 0.2703 0.0000 0.0103 -0.0325 0.0000 -0.0213 0.1793 0.0000 0.0057 -0.1380 0.4278 -0.0794 -0.0916 -0.8188 0.0772 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.76%)d 1.09( 52.24%) 0.0000 0.0000 0.0000 0.0009 0.0000 -0.0068 0.4188 0.0000 -0.0144 -0.5474 0.0000 -0.0086 0.0476 0.3355 -0.1352 -0.3132 0.0285 -0.5410 78. (0.00014) RY*( 6)Cl 3 s( 12.48%)p 2.99( 37.26%)d 4.03( 50.27%) 0.0000 0.0000 -0.0090 0.3531 0.0000 -0.0076 -0.2118 0.0000 -0.0062 -0.2437 0.0000 0.0196 0.5175 -0.5331 -0.3119 -0.2578 -0.2336 0.0130 79. (0.00014) RY*( 7)Cl 3 s( 0.30%)p99.99( 43.21%)d99.99( 56.49%) 0.0000 0.0000 -0.0014 0.0549 0.0000 -0.0178 -0.4836 0.0000 -0.0004 0.4448 0.0000 -0.0060 -0.0059 0.1675 -0.3903 -0.0553 0.2123 -0.5800 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 81. (0.00002) RY*( 9)Cl 3 s( 8.63%)p 4.16( 35.86%)d 6.44( 55.52%) 82. (0.00039) RY*( 1)Cl 4 s( 0.34%)p26.30( 8.97%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0584 0.0000 -0.0100 -0.1387 0.0000 -0.0061 -0.0850 0.0000 0.0181 0.2506 -0.5169 0.3691 0.2596 -0.3152 -0.5803 83. (0.00035) RY*( 2)Cl 4 s( 67.59%)p 0.22( 14.80%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8221 0.0000 0.0049 -0.1784 0.0000 0.0030 -0.1093 0.0000 -0.0088 0.3226 -0.0154 0.1045 -0.1806 0.3530 0.0880 84. (0.00026) RY*( 3)Cl 4 s( 3.35%)p 2.26( 7.56%)d26.58( 89.09%) 0.0000 0.0000 0.0002 0.1831 0.0000 0.0212 -0.2000 0.0000 -0.0277 0.1715 0.0000 -0.0025 0.0707 0.0142 -0.5642 0.7557 0.0067 0.0345 85. (0.00026) RY*( 4)Cl 4 s( 7.30%)p 0.72( 5.28%)d11.97( 87.41%) 0.0000 0.0000 0.0002 0.2703 0.0000 -0.0103 0.0325 0.0000 0.0213 -0.1793 0.0000 -0.0057 0.1380 0.4278 -0.0794 -0.0916 -0.8188 0.0772 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.76%)d 1.09( 52.24%) 0.0000 0.0000 0.0000 0.0009 0.0000 0.0068 -0.4188 0.0000 0.0144 0.5474 0.0000 0.0086 -0.0476 0.3355 -0.1352 -0.3132 0.0285 -0.5410 87. (0.00014) RY*( 6)Cl 4 s( 12.48%)p 2.99( 37.26%)d 4.03( 50.27%) 0.0000 0.0000 -0.0090 0.3531 0.0000 0.0076 0.2118 0.0000 0.0062 0.2437 0.0000 -0.0196 -0.5175 -0.5331 -0.3119 -0.2578 -0.2336 0.0130 88. (0.00014) RY*( 7)Cl 4 s( 0.30%)p99.99( 43.21%)d99.99( 56.49%) 0.0000 0.0000 -0.0014 0.0549 0.0000 0.0178 0.4836 0.0000 0.0004 -0.4448 0.0000 0.0060 0.0059 0.1675 -0.3903 -0.0553 0.2123 -0.5800 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 90. (0.00002) RY*( 9)Cl 4 s( 8.63%)p 4.16( 35.86%)d 6.44( 55.52%) 91. (0.00007) RY*( 1)Br 5 s( 13.32%)p 6.51( 86.68%) 92. (0.00005) RY*( 2)Br 5 s( 1.92%)p51.00( 98.08%) 93. (0.00005) RY*( 3)Br 5 s( 0.79%)p99.99( 99.21%) 94. (0.00001) RY*( 4)Br 5 s( 83.98%)p 0.19( 16.02%) 95. (0.00007) RY*( 1)Br 6 s( 13.32%)p 6.51( 86.68%) 96. (0.00005) RY*( 2)Br 6 s( 1.92%)p51.00( 98.08%) 97. (0.00005) RY*( 3)Br 6 s( 0.79%)p99.99( 99.21%) 98. (0.00001) RY*( 4)Br 6 s( 83.98%)p 0.19( 16.02%) 99. (0.00027) RY*( 1)Cl 7 s( 60.50%)p 0.15( 9.03%)d 0.50( 30.47%) 0.0000 0.0000 0.0013 0.7778 0.0000 0.0025 0.2415 0.0000 0.0154 -0.1588 0.0000 0.0066 0.0804 -0.4073 -0.1084 -0.3163 0.1607 -0.0348 100. (0.00015) RY*( 2)Cl 7 s( 8.01%)p 2.78( 22.27%)d 8.71( 69.72%) 0.0000 0.0000 -0.0082 0.2828 0.0000 -0.0232 0.0808 0.0000 -0.0092 -0.4515 0.0000 -0.0160 -0.1069 0.4682 0.5507 0.3084 0.2820 -0.0102 101. (0.00012) RY*( 3)Cl 7 s( 1.19%)p49.76( 59.32%)d33.12( 39.49%) 0.0000 0.0000 0.0100 0.1087 0.0000 0.0346 0.6400 0.0000 -0.0107 0.1083 0.0000 0.0158 0.4128 0.3937 -0.2607 0.2073 -0.3246 0.1536 102. (0.00011) RY*( 4)Cl 7 s( 0.00%)p 1.00( 45.96%)d 1.18( 54.03%) 0.0000 0.0000 0.0003 0.0036 0.0000 0.0058 0.3319 0.0000 0.0027 0.1952 0.0000 -0.0084 -0.5579 -0.1906 0.3562 -0.0611 -0.2907 0.5375 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.23%)d 0.99( 49.77%) 104. (0.00004) RY*( 6)Cl 7 s( 7.18%)p10.02( 71.92%)d 2.91( 20.90%) 105. (0.00001) RY*( 7)Cl 7 s( 1.06%)p 3.20( 3.40%)d89.98( 95.54%) 106. (0.00002) RY*( 8)Cl 7 s( 21.79%)p 1.65( 35.91%)d 1.94( 42.30%) 107. (0.00000) RY*( 9)Cl 7 s( 0.29%)p 7.96( 2.27%)d99.99( 97.45%) 108. (0.00027) RY*( 1)Cl 8 s( 60.50%)p 0.15( 9.03%)d 0.50( 30.47%) 0.0000 0.0000 0.0013 0.7778 0.0000 -0.0025 -0.2415 0.0000 -0.0154 0.1588 0.0000 -0.0066 -0.0804 -0.4073 -0.1084 -0.3163 0.1607 -0.0348 109. (0.00015) RY*( 2)Cl 8 s( 8.01%)p 2.78( 22.27%)d 8.71( 69.72%) 0.0000 0.0000 -0.0082 0.2828 0.0000 0.0232 -0.0808 0.0000 0.0092 0.4515 0.0000 0.0160 0.1069 0.4682 0.5507 0.3084 0.2820 -0.0102 110. (0.00012) RY*( 3)Cl 8 s( 1.19%)p49.76( 59.32%)d33.12( 39.49%) 0.0000 0.0000 0.0100 0.1087 0.0000 -0.0346 -0.6400 0.0000 0.0107 -0.1083 0.0000 -0.0158 -0.4128 0.3937 -0.2607 0.2073 -0.3246 0.1536 111. (0.00011) RY*( 4)Cl 8 s( 0.00%)p 1.00( 45.96%)d 1.18( 54.03%) 0.0000 0.0000 0.0003 0.0036 0.0000 -0.0058 -0.3319 0.0000 -0.0027 -0.1952 0.0000 0.0084 0.5579 -0.1906 0.3562 -0.0611 -0.2907 0.5375 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.23%)d 0.99( 49.77%) 113. (0.00004) RY*( 6)Cl 8 s( 7.18%)p10.02( 71.92%)d 2.91( 20.90%) 114. (0.00001) RY*( 7)Cl 8 s( 1.06%)p 3.20( 3.40%)d89.98( 95.54%) 115. (0.00002) RY*( 8)Cl 8 s( 21.79%)p 1.65( 35.91%)d 1.94( 42.30%) 116. (0.00000) RY*( 9)Cl 8 s( 0.29%)p 7.96( 2.27%)d99.99( 97.45%) 117. (0.13493) BD*( 1)Al 1 -Cl 3 ( 87.95%) 0.9378*Al 1 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0003 -0.0091 -0.0133 0.0001 -0.6333 -0.0268 0.0002 0.6025 0.0385 -0.0291 0.0105 -0.1497 -0.0930 0.0136 ( 12.05%) -0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.1585 -0.0025 0.0000 0.7293 -0.0009 0.0000 -0.4627 0.0040 0.0026 -0.0011 -0.0319 -0.0163 0.0088 118. (0.13486) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 0.6315 0.0295 0.0003 -0.2415 -0.0006 -0.0002 -0.5539 -0.0389 -0.0922 -0.1300 0.0585 0.0577 -0.0083 ( 12.06%) -0.3473*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6430 0.0019 0.0000 0.4332 0.0018 0.0000 0.4122 -0.0040 -0.0110 -0.0296 0.0114 0.0145 0.0055 119. (0.07480) BD*( 1)Al 1 -Br 6 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.2156 -0.0176 -0.0001 -0.7066 -0.0505 0.0000 -0.3589 -0.0269 -0.0830 -0.0338 -0.1034 0.0796 0.0208 ( 21.10%) -0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.2609 0.0092 0.7461 0.0199 0.3977 0.0119 120. (0.07893) BD*( 1)Al 1 -Cl 7 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.7173 -0.0442 0.0000 0.0035 -0.0024 0.0000 -0.3961 -0.0253 0.0230 0.1171 0.0056 0.1092 -0.0124 ( 17.32%) -0.4162*Cl 7 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.7307 -0.0214 0.0000 0.0321 -0.0039 0.0000 0.4154 -0.0132 0.0022 0.0318 0.0010 0.0284 -0.0057 121. (0.13486) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 0.6315 0.0295 0.0003 -0.2415 -0.0006 -0.0002 -0.5539 -0.0389 0.0922 0.1300 -0.0585 -0.0577 0.0083 ( 12.06%) -0.3473*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6430 0.0019 0.0000 0.4332 0.0018 0.0000 0.4122 -0.0040 0.0110 0.0296 -0.0114 -0.0145 -0.0055 122. (0.13493) BD*( 1)Al 2 -Cl 4 ( 87.95%) 0.9378*Al 2 s( 20.13%)p 3.81( 76.65%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 -0.0003 -0.0091 -0.0133 0.0001 -0.6333 -0.0268 0.0002 0.6025 0.0385 0.0291 -0.0105 0.1497 0.0930 -0.0136 ( 12.05%) -0.3472*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.1585 -0.0025 0.0000 0.7293 -0.0009 0.0000 -0.4627 0.0040 -0.0026 0.0011 0.0319 0.0163 -0.0088 123. (0.07480) BD*( 1)Al 2 -Br 5 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.2156 -0.0176 -0.0001 -0.7066 -0.0505 0.0000 -0.3589 -0.0269 0.0830 0.0338 0.1034 -0.0796 -0.0208 ( 21.10%) -0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.2609 0.0092 0.7461 0.0199 0.3977 0.0119 124. (0.07893) BD*( 1)Al 2 -Cl 8 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.7173 -0.0442 0.0000 0.0035 -0.0024 0.0000 -0.3961 -0.0253 -0.0230 -0.1171 -0.0056 -0.1092 0.0124 ( 17.32%) -0.4162*Cl 8 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.7307 -0.0214 0.0000 0.0321 -0.0039 0.0000 0.4154 -0.0132 -0.0022 -0.0318 -0.0010 -0.0284 0.0057 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 51.5 275.5 45.8 268.0 8.0 121.6 102.5 8.9 2. BD ( 1)Al 1 -Cl 4 124.4 332.8 130.1 339.9 8.0 62.2 145.8 8.9 3. BD ( 1)Al 1 -Br 6 63.1 70.2 64.0 72.9 2.6 -- -- -- 4. BD ( 1)Al 1 -Cl 7 119.7 182.9 119.0 179.9 2.7 -- -- -- 5. BD ( 1)Al 2 -Cl 3 55.6 152.8 49.9 159.9 8.0 117.8 325.8 8.9 6. BD ( 1)Al 2 -Cl 4 128.5 95.5 134.2 88.0 8.0 58.4 282.5 8.9 7. BD ( 1)Al 2 -Br 5 116.9 250.2 116.0 252.9 2.6 -- -- -- 8. BD ( 1)Al 2 -Cl 8 60.3 2.9 61.0 359.9 2.7 -- -- -- 39. LP ( 1)Cl 3 -- -- 33.0 211.4 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 57.1 35.9 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 147.0 31.4 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 57.1 35.9 -- -- -- -- 44. LP ( 2)Br 5 -- -- 72.3 330.8 -- -- -- -- 45. LP ( 3)Br 5 -- -- 147.0 31.4 -- -- -- -- 47. LP ( 2)Br 6 -- -- 107.7 150.8 -- -- -- -- 48. LP ( 3)Br 6 -- -- 33.0 211.4 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 119.9 183.6 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 76.8 100.5 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 33.0 211.6 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 60.1 3.6 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 103.2 280.5 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 33.0 211.6 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 51.5 275.5 45.8 268.0 8.0 121.6 102.5 8.9 118. BD*( 1)Al 1 -Cl 4 124.4 332.8 130.1 339.9 8.0 62.2 145.8 8.9 121. BD*( 1)Al 2 -Cl 3 55.6 152.8 49.9 159.9 8.0 117.8 325.8 8.9 122. BD*( 1)Al 2 -Cl 4 128.5 95.5 134.2 88.0 8.0 58.4 282.5 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Br 6 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Br 5 0.81 0.79 0.023 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Cl 8 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.53 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Br 6 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Br 5 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 0.51 0.78 0.018 3. BD ( 1)Al 1 -Br 6 /117. BD*( 1)Al 1 -Cl 3 2.73 0.58 0.036 3. BD ( 1)Al 1 -Br 6 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 3. BD ( 1)Al 1 -Br 6 /120. BD*( 1)Al 1 -Cl 7 1.85 0.66 0.032 4. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.10 0.028 4. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 7 /119. BD*( 1)Al 1 -Br 6 0.91 0.84 0.025 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.53 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.32 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Br 6 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.87 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Br 5 1.23 0.79 0.028 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 8 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Br 6 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 5 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 1.13 0.78 0.027 7. BD ( 1)Al 2 -Br 5 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 7. BD ( 1)Al 2 -Br 5 /122. BD*( 1)Al 2 -Cl 4 2.73 0.58 0.036 7. BD ( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Cl 8 1.85 0.66 0.032 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.90 1.10 0.028 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Br 5 0.91 0.84 0.025 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.50 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.078 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.078 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.50 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 2.01 10.16 0.128 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 2.01 10.16 0.128 35. CR ( 2)Cl 8 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.53 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.01 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Br 6 3.14 0.51 0.036 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Br 5 3.14 0.51 0.036 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Cl 8 2.94 0.51 0.035 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.53 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.01 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Br 6 3.14 0.51 0.036 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Br 5 3.14 0.51 0.036 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Cl 8 2.94 0.51 0.035 43. LP ( 1)Br 5 / 64. RY*( 1)Al 2 0.59 1.01 0.022 43. LP ( 1)Br 5 / 66. RY*( 3)Al 2 1.42 1.00 0.034 43. LP ( 1)Br 5 / 68. RY*( 5)Al 2 1.51 0.97 0.034 43. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.33 0.048 43. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.34 0.106 43. LP ( 1)Br 5 /124. BD*( 1)Al 2 -Cl 8 0.90 0.73 0.023 44. LP ( 2)Br 5 / 64. RY*( 1)Al 2 1.56 0.70 0.030 44. LP ( 2)Br 5 / 69. RY*( 6)Al 2 0.57 0.59 0.017 44. LP ( 2)Br 5 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 44. LP ( 2)Br 5 /122. BD*( 1)Al 2 -Cl 4 2.82 0.34 0.028 44. LP ( 2)Br 5 /124. BD*( 1)Al 2 -Cl 8 6.03 0.42 0.045 45. LP ( 3)Br 5 / 65. RY*( 2)Al 2 0.97 0.70 0.024 45. LP ( 3)Br 5 / 67. RY*( 4)Al 2 1.25 0.71 0.027 45. LP ( 3)Br 5 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 45. LP ( 3)Br 5 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 46. LP ( 1)Br 6 / 55. RY*( 1)Al 1 0.59 1.01 0.022 46. LP ( 1)Br 6 / 57. RY*( 3)Al 1 1.42 1.00 0.034 46. LP ( 1)Br 6 / 59. RY*( 5)Al 1 1.51 0.97 0.034 46. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.33 0.048 46. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.34 0.106 46. LP ( 1)Br 6 /120. BD*( 1)Al 1 -Cl 7 0.90 0.73 0.023 47. LP ( 2)Br 6 / 55. RY*( 1)Al 1 1.56 0.70 0.030 47. LP ( 2)Br 6 / 60. RY*( 6)Al 1 0.57 0.59 0.017 47. LP ( 2)Br 6 /117. BD*( 1)Al 1 -Cl 3 2.82 0.34 0.028 47. LP ( 2)Br 6 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 47. LP ( 2)Br 6 /120. BD*( 1)Al 1 -Cl 7 6.03 0.42 0.045 48. LP ( 3)Br 6 / 56. RY*( 2)Al 1 0.97 0.70 0.024 48. LP ( 3)Br 6 / 58. RY*( 4)Al 1 1.25 0.71 0.027 48. LP ( 3)Br 6 /117. BD*( 1)Al 1 -Cl 3 5.95 0.34 0.041 48. LP ( 3)Br 6 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.50 1.26 0.050 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.92 1.17 0.029 49. LP ( 1)Cl 7 /119. BD*( 1)Al 1 -Br 6 1.23 1.00 0.032 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.50 0.73 0.038 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.72 0.72 0.020 50. LP ( 2)Cl 7 / 95. RY*( 1)Br 6 0.65 4.05 0.047 50. LP ( 2)Cl 7 / 98. RY*( 4)Br 6 0.82 16.05 0.104 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 3 3.13 0.37 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 4 3.16 0.37 0.031 50. LP ( 2)Cl 7 /119. BD*( 1)Al 1 -Br 6 7.38 0.45 0.052 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.92 0.75 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Cl 3 6.26 0.37 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Cl 4 6.23 0.37 0.043 52. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 69. RY*( 6)Al 2 0.92 1.17 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 2 -Br 5 1.23 1.00 0.032 53. LP ( 2)Cl 8 / 64. RY*( 1)Al 2 2.50 0.73 0.038 53. LP ( 2)Cl 8 / 66. RY*( 3)Al 2 0.72 0.72 0.020 53. LP ( 2)Cl 8 / 91. RY*( 1)Br 5 0.65 4.05 0.047 53. LP ( 2)Cl 8 / 94. RY*( 4)Br 5 0.82 16.05 0.104 53. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Cl 3 3.16 0.37 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Cl 4 3.13 0.37 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 2 -Br 5 7.38 0.45 0.052 54. LP ( 3)Cl 8 / 65. RY*( 2)Al 2 1.30 0.73 0.028 54. LP ( 3)Cl 8 / 67. RY*( 4)Al 2 1.92 0.75 0.034 54. LP ( 3)Cl 8 /121. BD*( 1)Al 2 -Cl 3 6.23 0.37 0.043 54. LP ( 3)Cl 8 /122. BD*( 1)Al 2 -Cl 4 6.26 0.37 0.044 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.067 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.20 0.37 0.109 117. BD*( 1)Al 1 -Cl 3 / 75. RY*( 3)Cl 3 0.56 0.94 0.078 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Br 6 2.77 0.09 0.043 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.29 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Br 6 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.29 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.19 0.37 0.108 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Br 5 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 8 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.067 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.20 0.37 0.109 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 3)Cl 4 0.56 0.94 0.078 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 5 2.77 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 8 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96823 -0.67329 118(g),122(v),119(g),120(g) 121(g),123(v),56(g),70(v) 124(v) 2. BD ( 1)Al 1 -Cl 4 1.96825 -0.67339 117(g),121(v),119(g),120(g) 122(g),123(v),70(v),56(g) 124(v) 3. BD ( 1)Al 1 -Br 6 1.96927 -0.55257 117(g),118(g),120(g) 4. BD ( 1)Al 1 -Cl 7 1.97670 -0.72710 117(g),118(g),119(g),57(g) 5. BD ( 1)Al 2 -Cl 3 1.96825 -0.67339 122(g),118(v),123(g),124(g) 117(g),119(v),61(v),65(g) 120(v) 6. BD ( 1)Al 2 -Cl 4 1.96823 -0.67329 121(g),117(v),123(g),124(g) 118(g),119(v),65(g),61(v) 120(v) 7. BD ( 1)Al 2 -Br 5 1.96927 -0.55257 122(g),121(g),124(g) 8. BD ( 1)Al 2 -Cl 8 1.97670 -0.72710 122(g),121(g),123(g),66(g) 9. CR ( 1)Al 1 2.00000 -55.60930 10. CR ( 2)Al 1 1.99943 -4.77070 122(v),121(v) 11. CR ( 3)Al 1 1.99994 -2.80055 12. CR ( 4)Al 1 1.99993 -2.80144 13. CR ( 5)Al 1 1.99993 -2.80205 14. CR ( 1)Al 2 2.00000 -55.60930 15. CR ( 2)Al 2 1.99943 -4.77070 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.80055 17. CR ( 4)Al 2 1.99993 -2.80144 18. CR ( 5)Al 2 1.99993 -2.80205 19. CR ( 1)Cl 3 2.00000 -100.72209 20. CR ( 2)Cl 3 1.99979 -10.05811 56(v),65(v),64(v),55(v) 21. CR ( 3)Cl 3 1.99997 -7.27853 22. CR ( 4)Cl 3 1.99995 -7.27949 23. CR ( 5)Cl 3 1.99998 -7.27887 24. CR ( 1)Cl 4 2.00000 -100.72209 25. CR ( 2)Cl 4 1.99979 -10.05811 65(v),56(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99997 -7.27853 27. CR ( 4)Cl 4 1.99995 -7.27949 28. CR ( 5)Cl 4 1.99998 -7.27887 29. CR ( 1)Cl 7 2.00000 -100.87471 30. CR ( 2)Cl 7 1.99977 -9.78153 57(v),60(v),55(v) 31. CR ( 3)Cl 7 1.99995 -7.22526 32. CR ( 4)Cl 7 1.99999 -7.22191 33. CR ( 5)Cl 7 1.99998 -7.22311 34. CR ( 1)Cl 8 2.00000 -100.87471 35. CR ( 2)Cl 8 1.99977 -9.78153 66(v),69(v),64(v) 36. CR ( 3)Cl 8 1.99995 -7.22526 37. CR ( 4)Cl 8 1.99999 -7.22191 38. CR ( 5)Cl 8 1.99998 -7.22311 39. LP ( 1)Cl 3 1.98243 -0.80893 56(v),65(v),64(v),55(v) 40. LP ( 2)Cl 3 1.95293 -0.39706 123(v),119(v),124(v),120(v) 41. LP ( 1)Cl 4 1.98243 -0.80893 65(v),56(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95293 -0.39706 119(v),123(v),120(v),124(v) 43. LP ( 1)Br 5 1.97996 -0.62595 68(v),66(v),124(v),94(g) 91(g),64(v) 44. LP ( 2)Br 5 1.92815 -0.31076 124(v),122(v),121(v),64(v) 69(v) 45. LP ( 3)Br 5 1.91962 -0.31209 121(v),122(v),67(v),65(v) 46. LP ( 1)Br 6 1.97996 -0.62595 59(v),57(v),120(v),98(g) 95(g),55(v) 47. LP ( 2)Br 6 1.92815 -0.31076 120(v),117(v),118(v),55(v) 60(v) 48. LP ( 3)Br 6 1.91962 -0.31209 118(v),117(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98349 -0.89061 57(v),119(v),60(v),55(v) 50. LP ( 2)Cl 7 1.93147 -0.34150 119(v),118(v),117(v),55(v) 98(r),57(v),95(r) 51. LP ( 3)Cl 7 1.92439 -0.34355 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98349 -0.89061 66(v),123(v),69(v),64(v) 53. LP ( 2)Cl 8 1.93147 -0.34150 123(v),121(v),122(v),64(v) 94(r),66(v),91(r) 54. LP ( 3)Cl 8 1.92439 -0.34355 122(v),121(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38575 56. RY*( 2)Al 1 0.02301 0.39093 57. RY*( 3)Al 1 0.02014 0.37418 58. RY*( 4)Al 1 0.00828 0.40268 59. RY*( 5)Al 1 0.00520 0.34098 60. RY*( 6)Al 1 0.00311 0.28371 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36990 63. RY*( 9)Al 1 0.00068 0.19473 64. RY*( 1)Al 2 0.02589 0.38575 65. RY*( 2)Al 2 0.02301 0.39093 66. RY*( 3)Al 2 0.02014 0.37418 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34098 69. RY*( 6)Al 2 0.00311 0.28371 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00187 0.36990 72. RY*( 9)Al 2 0.00068 0.19473 73. RY*( 1)Cl 3 0.00039 0.75290 74. RY*( 2)Cl 3 0.00035 0.76802 75. RY*( 3)Cl 3 0.00026 0.96114 76. RY*( 4)Cl 3 0.00026 0.87681 77. RY*( 5)Cl 3 0.00018 0.69436 78. RY*( 6)Cl 3 0.00014 0.63375 79. RY*( 7)Cl 3 0.00014 0.67180 80. RY*( 8)Cl 3 0.00005 0.52107 81. RY*( 9)Cl 3 0.00002 0.77060 82. RY*( 1)Cl 4 0.00039 0.75290 83. RY*( 2)Cl 4 0.00035 0.76802 84. RY*( 3)Cl 4 0.00026 0.96114 85. RY*( 4)Cl 4 0.00026 0.87681 86. RY*( 5)Cl 4 0.00018 0.69436 87. RY*( 6)Cl 4 0.00014 0.63375 88. RY*( 7)Cl 4 0.00014 0.67180 89. RY*( 8)Cl 4 0.00005 0.52107 90. RY*( 9)Cl 4 0.00002 0.77060 91. RY*( 1)Br 5 0.00007 3.70385 92. RY*( 2)Br 5 0.00005 0.73270 93. RY*( 3)Br 5 0.00005 0.62836 94. RY*( 4)Br 5 0.00001 15.71217 95. RY*( 1)Br 6 0.00007 3.70385 96. RY*( 2)Br 6 0.00005 0.73270 97. RY*( 3)Br 6 0.00005 0.62836 98. RY*( 4)Br 6 0.00001 15.71217 99. RY*( 1)Cl 7 0.00027 0.79684 100. RY*( 2)Cl 7 0.00015 0.89423 101. RY*( 3)Cl 7 0.00012 0.57360 102. RY*( 4)Cl 7 0.00011 0.64793 103. RY*( 5)Cl 7 0.00007 0.75534 104. RY*( 6)Cl 7 0.00004 0.71849 105. RY*( 7)Cl 7 0.00001 0.84266 106. RY*( 8)Cl 7 0.00002 0.71043 107. RY*( 9)Cl 7 0.00000 0.84587 108. RY*( 1)Cl 8 0.00027 0.79684 109. RY*( 2)Cl 8 0.00015 0.89423 110. RY*( 3)Cl 8 0.00012 0.57360 111. RY*( 4)Cl 8 0.00011 0.64793 112. RY*( 5)Cl 8 0.00007 0.75534 113. RY*( 6)Cl 8 0.00004 0.71849 114. RY*( 7)Cl 8 0.00001 0.84266 115. RY*( 8)Cl 8 0.00002 0.71043 116. RY*( 9)Cl 8 0.00000 0.84587 117. BD*( 1)Al 1 -Cl 3 0.13493 0.02573 122(v),121(g),118(g),56(g) 119(g),120(g),55(g),75(g) 118. BD*( 1)Al 1 -Cl 4 0.13486 0.02582 121(v),122(g),117(g),56(g) 119(g),120(g),55(g) 119. BD*( 1)Al 1 -Br 6 0.07480 0.11260 120. BD*( 1)Al 1 -Cl 7 0.07893 0.10890 121. BD*( 1)Al 2 -Cl 3 0.13486 0.02582 118(v),117(g),122(g),65(g) 123(g),124(g),64(g) 122. BD*( 1)Al 2 -Cl 4 0.13493 0.02573 117(v),118(g),121(g),65(g) 123(g),124(g),64(g),84(g) 123. BD*( 1)Al 2 -Br 5 0.07480 0.11260 124. BD*( 1)Al 2 -Cl 8 0.07893 0.10890 ------------------------------- Total Lewis 162.96699 ( 99.3701%) Valence non-Lewis 0.84705 ( 0.5165%) Rydberg non-Lewis 0.18597 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014\0 \\# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\I somer 4 MO\\0,1\Al,0,-4.41011023,0.10048014,0.19624271\Al,0,-2.5514443 8,-2.55791817,0.32617285\Cl,0,-4.23679227,-1.69089578,1.62619739\Cl,0, -2.7247622,-0.76654234,-1.10378187\Br,0,-3.23924158,-4.46661194,-0.702 34485\Br,0,-3.7223132,2.00917369,1.22476085\Cl,0,-6.22659527,0.0090111 5,-0.84058968\Cl,0,-0.734959,-2.46644949,1.36300475\\Version=ES64L-G09 RevD.01\State=1-AG\HF=-2352.4163043\RMSD=9.441e-09\Dipole=0.,0.,0.\Qua drupole=-0.6777336,-3.1116916,3.7894252,1.7948136,-3.2913572,-2.220600 1\PG=CI [X(Al2Br2Cl4)]\\@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 13:01:41 2014.