Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66671/Gau-21516.inp -scrdir=/home/scan-user-1/run/66671/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21517. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974710.cx1b/rwf ---------------------------------------------------------------- # b3lyp/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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; -------------------- alcl4br2 mo isomer 3 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl -1.82814 -3.25982 0. Cl 1.82813 -3.25983 0. Al 0. -2.24158 0. Al 0. 1.00335 0. Br -1.98625 2.11567 0. Cl 0. -0.62253 1.62766 Cl 0. -0.62253 -1.62766 Br 1.98625 2.11567 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656266 0.000000 3 Al 2.092582 2.092581 0.000000 4 Al 4.638606 4.638607 3.244921 0.000000 5 Br 5.377819 6.591319 4.788612 2.276504 0.000000 6 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 7 Cl 3.598145 3.598144 2.295775 2.300603 3.753967 8 Br 6.591317 5.377820 4.788611 2.276503 3.972504 6 7 8 6 Cl 0.000000 7 Cl 3.255326 0.000000 8 Br 3.753964 3.753964 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.828137 -3.259819 0.000000 2 17 0 1.828129 -3.259825 0.000000 3 13 0 -0.000002 -2.241575 0.000000 4 13 0 0.000001 1.003346 0.000000 5 35 0 -1.986250 2.115675 0.000000 6 17 0 0.000001 -0.622534 1.627663 7 17 0 0.000001 -0.622534 -1.627663 8 35 0 1.986254 2.115670 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851397 0.2773135 0.2026738 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 13 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 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 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 **** 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 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 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6975368197 Hartrees. Warning! Br atom 5 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= 7 SFac= 1.31D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 82 42 NBsUse= 124 1.00D-06 NBFU= 82 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=37523970. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41632880 A.U. after 12 cycles Convg = 0.3976D-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 -- -101.59175-101.59173-101.53679-101.53679 -56.16366 Alpha occ. eigenvalues -- -56.16307 -9.52748 -9.52742 -9.47055 -9.47055 Alpha occ. eigenvalues -- -7.28545 -7.28544 -7.28457 -7.28457 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23018 -7.23016 -7.22553 -7.22550 Alpha occ. eigenvalues -- -7.22531 -7.22529 -4.25257 -4.24984 -2.80632 Alpha occ. eigenvalues -- -2.80560 -2.80422 -2.80408 -2.80314 -2.80123 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.84028 -0.83105 -0.78528 Alpha occ. eigenvalues -- -0.77560 -0.51169 -0.50782 -0.46387 -0.43366 Alpha occ. eigenvalues -- -0.43026 -0.41233 -0.40213 -0.40136 -0.39693 Alpha occ. eigenvalues -- -0.36821 -0.35840 -0.35683 -0.34651 -0.33996 Alpha occ. eigenvalues -- -0.33072 -0.32875 -0.31898 -0.31306 Alpha virt. eigenvalues -- -0.06634 -0.04453 -0.03243 0.01249 0.02144 Alpha virt. eigenvalues -- 0.02849 0.02955 0.05106 0.08385 0.11545 Alpha virt. eigenvalues -- 0.13461 0.14634 0.14969 0.17039 0.18287 Alpha virt. eigenvalues -- 0.19599 0.27888 0.32451 0.32605 0.33287 Alpha virt. eigenvalues -- 0.34200 0.36332 0.36669 0.37534 0.37801 Alpha virt. eigenvalues -- 0.41401 0.43053 0.43273 0.47046 0.48979 Alpha virt. eigenvalues -- 0.51589 0.51794 0.52021 0.53835 0.54729 Alpha virt. eigenvalues -- 0.54977 0.55365 0.55507 0.57968 0.60432 Alpha virt. eigenvalues -- 0.62342 0.62496 0.63286 0.64102 0.65913 Alpha virt. eigenvalues -- 0.66318 0.69519 0.75102 0.79519 0.80645 Alpha virt. eigenvalues -- 0.81897 0.82491 0.84961 0.85107 0.85149 Alpha virt. eigenvalues -- 0.85258 0.85682 0.89875 0.92664 0.96401 Alpha virt. eigenvalues -- 0.98025 1.01097 1.05236 1.06973 1.09206 Alpha virt. eigenvalues -- 1.14474 1.24646 1.27709 19.30676 19.39618 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59175-101.59173-101.53679-101.53679 -56.16366 1 1 Cl 1S 0.00010 0.00000 -0.69532 0.71379 0.00000 2 2S -0.00001 0.00000 -0.00886 0.00909 0.00000 3 2PX -0.00001 0.00000 -0.00004 0.00005 0.00000 4 2PY 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8 Br 1S 0.00000 0.00000 0.00001 -0.00002 0.00001 118 2S -0.00004 0.00000 0.00005 -0.00038 0.00004 119 3PX -0.00001 0.00000 0.00009 -0.00004 -0.00013 120 3PY -0.00001 0.00000 -0.00025 -0.00034 -0.00058 121 3PZ 0.00000 0.00000 -0.00015 -0.00005 -0.00039 122 4PX -0.00043 -0.00009 0.00073 -0.00015 -0.00063 123 4PY -0.00058 -0.00034 -0.00194 -0.00221 -0.00286 124 4PZ -0.00041 -0.00003 -0.00131 -0.00023 -0.00234 111 112 113 114 115 111 4PZ 0.19123 112 5D 0 0.00000 0.00160 113 5D+1 0.00000 0.00000 0.00106 114 5D-1 0.00000 0.00000 0.00000 0.00290 115 5D+2 0.00000 0.00000 0.00000 0.00000 0.00037 116 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00004 0.00000 0.00000 0.00000 0.00000 119 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 120 3PY -0.00030 0.00000 0.00000 0.00000 0.00000 121 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00003 0.00000 0.00000 0.00000 0.00001 123 4PY -0.00170 0.00000 0.00001 0.00001 0.00000 124 4PZ -0.00009 0.00001 0.00000 0.00000 0.00000 116 117 118 119 120 116 5D-2 0.00026 117 8 Br 1S 0.00000 0.16381 118 2S 0.00000 0.31626 1.17750 119 3PX 0.00000 0.00000 0.00000 0.49765 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55971 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26097 0.00000 123 4PY 0.00003 0.00000 0.00000 0.00000 0.33083 124 4PZ 0.00002 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57935 122 4PX 0.00000 0.30289 123 4PY 0.00000 0.00000 0.42727 124 4PZ 0.36702 0.00000 0.00000 0.50465 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99704 3 2PX 1.99034 4 2PY 1.99114 5 2PZ 1.99163 6 3S 1.40918 7 3PX 1.15309 8 3PY 1.23235 9 3PZ 1.25905 10 4S 0.52439 11 4PX 0.43504 12 4PY 0.55399 13 4PZ 0.63543 14 5D 0 0.00175 15 5D+1 0.00156 16 5D-1 0.00058 17 5D+2 0.00298 18 5D-2 0.00447 19 2 Cl 1S 1.99965 20 2S 1.99704 21 2PX 1.99034 22 2PY 1.99114 23 2PZ 1.99163 24 3S 1.40918 25 3PX 1.15309 26 3PY 1.23235 27 3PZ 1.25905 28 4S 0.52439 29 4PX 0.43504 30 4PY 0.55399 31 4PZ 0.63543 32 5D 0 0.00175 33 5D+1 0.00156 34 5D-1 0.00058 35 5D+2 0.00298 36 5D-2 0.00447 37 3 Al 1S 1.99968 38 2S 1.99519 39 2PX 1.98858 40 2PY 1.98730 41 2PZ 1.98721 42 3S 0.80095 43 3PX 0.51021 44 3PY 0.41814 45 3PZ 0.33103 46 4S -0.05302 47 4PX 0.03302 48 4PY 0.07131 49 4PZ 0.05744 50 5D 0 0.04161 51 5D+1 0.05052 52 5D-1 0.07931 53 5D+2 0.08760 54 5D-2 0.08962 55 4 Al 1S 1.99971 56 2S 1.99544 57 2PX 1.98821 58 2PY 1.98714 59 2PZ 1.98708 60 3S 0.87508 61 3PX 0.53479 62 3PY 0.42882 63 3PZ 0.33210 64 4S -0.08249 65 4PX -0.01273 66 4PY 0.10517 67 4PZ 0.07992 68 5D 0 0.04001 69 5D+1 0.04275 70 5D-1 0.07624 71 5D+2 0.07825 72 5D-2 0.08346 73 5 Br 1S 0.48126 74 2S 1.47983 75 3PX 0.85993 76 3PY 0.94022 77 3PZ 0.96768 78 4PX 0.67599 79 4PY 0.82797 80 4PZ 0.91735 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99194 84 2PY 1.99002 85 2PZ 1.99077 86 3S 1.41453 87 3PX 1.30688 88 3PY 1.16873 89 3PZ 1.20432 90 4S 0.52850 91 4PX 0.62364 92 4PY 0.44899 93 4PZ 0.47988 94 5D 0 0.00322 95 5D+1 0.00168 96 5D-1 0.00714 97 5D+2 0.00099 98 5D-2 0.00073 99 7 Cl 1S 1.99964 100 2S 1.99720 101 2PX 1.99194 102 2PY 1.99002 103 2PZ 1.99077 104 3S 1.41453 105 3PX 1.30688 106 3PY 1.16873 107 3PZ 1.20432 108 4S 0.52850 109 4PX 0.62364 110 4PY 0.44899 111 4PZ 0.47988 112 5D 0 0.00322 113 5D+1 0.00168 114 5D-1 0.00714 115 5D+2 0.00099 116 5D-2 0.00073 117 8 Br 1S 0.48126 118 2S 1.47983 119 3PX 0.85993 120 3PY 0.94022 121 3PZ 0.96768 122 4PX 0.67599 123 4PY 0.82797 124 4PZ 0.91735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.817473 -0.017239 0.423931 -0.003775 -0.000004 -0.018354 2 Cl -0.017239 16.817472 0.423932 -0.003775 -0.000002 -0.018354 3 Al 0.423931 0.423932 11.269383 -0.045393 -0.002426 0.204351 4 Al -0.003775 -0.003775 -0.045393 11.316578 0.443872 0.193785 5 Br -0.000004 -0.000002 -0.002426 0.443872 6.763007 -0.018263 6 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 16.883863 7 Cl -0.018354 -0.018354 0.204351 0.193785 -0.018263 -0.049988 8 Br -0.000002 -0.000004 -0.002426 0.443872 -0.017697 -0.018263 7 8 1 Cl -0.018354 -0.000002 2 Cl -0.018354 -0.000004 3 Al 0.204351 -0.002426 4 Al 0.193785 0.443872 5 Br -0.018263 -0.017697 6 Cl -0.049988 -0.018263 7 Cl 16.883863 -0.018263 8 Br -0.018263 6.763007 Mulliken atomic charges: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183675 2 Cl -0.183675 3 Al 0.524298 4 Al 0.461051 5 Br -0.150223 6 Cl -0.158776 7 Cl -0.158776 8 Br -0.150223 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3014.1961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.1920 Z= 0.0000 Tot= 0.1920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6677 YY= -116.6064 ZZ= -102.9026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2754 YY= -5.2142 ZZ= 8.4896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 159.5903 ZZZ= 0.0000 XYY= 0.0001 XXY= 52.6305 XXZ= 0.0000 XZZ= 0.0000 YZZ= 45.4245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1366.2579 YYYY= -3213.9638 ZZZZ= -521.5284 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0008 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -778.2700 XXZZ= -323.0464 YYZZ= -587.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 8.306975368197D+02 E-N=-7.244837886918D+03 KE= 2.329924668888D+03 Symmetry A' KE= 1.735907073821D+03 Symmetry A" KE= 5.940175950672D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591747 137.057743 2 O -101.591726 137.060767 3 O -101.536794 137.060460 4 O -101.536793 137.060596 5 O -56.163655 79.224039 6 O -56.163068 79.221970 7 O -9.527481 21.697889 8 O -9.527425 21.705353 9 O -9.470553 21.705094 10 O -9.470545 21.705721 11 O -7.285451 20.529874 12 O -7.285436 20.532913 13 O -7.284574 20.537361 14 O -7.284567 20.540020 15 O -7.281143 20.542492 16 O -7.281112 20.547699 17 O -7.230181 20.533679 18 O -7.230161 20.536751 19 O -7.225531 20.544292 20 O -7.225504 20.548817 21 O -7.225312 20.542896 22 O -7.225292 20.546340 23 O -4.252574 10.837234 24 O -4.249838 10.835562 25 O -2.806320 9.813678 26 O -2.805596 9.805419 27 O -2.804219 9.805050 28 O -2.804082 9.814488 29 O -2.803141 9.805825 30 O -2.801226 9.804637 31 O -0.910596 2.878719 32 O -0.887706 3.150049 33 O -0.840276 3.018664 34 O -0.831049 3.118295 35 O -0.785283 0.519731 36 O -0.775596 0.492789 37 O -0.511685 1.959304 38 O -0.507823 1.946172 39 O -0.463865 2.082180 40 O -0.433658 1.954187 41 O -0.430261 2.016865 42 O -0.412335 2.468488 43 O -0.402128 1.382384 44 O -0.401358 2.254538 45 O -0.396934 2.135553 46 O -0.368208 1.192736 47 O -0.358401 2.186525 48 O -0.356829 2.158955 49 O -0.346511 2.292626 50 O -0.339956 2.349948 51 O -0.330716 0.687916 52 O -0.328747 0.775811 53 O -0.318981 0.720783 54 O -0.313056 0.714458 55 V -0.066343 1.800734 56 V -0.044532 2.484127 57 V -0.032433 1.304119 58 V 0.012486 1.016486 59 V 0.021439 1.497230 60 V 0.028486 1.507438 61 V 0.029554 1.222764 62 V 0.051059 1.097423 63 V 0.083855 1.044730 64 V 0.115449 1.121429 65 V 0.134609 1.338852 66 V 0.146336 1.227001 67 V 0.149689 1.363459 68 V 0.170385 1.494392 69 V 0.182875 1.434939 70 V 0.195985 0.991444 71 V 0.278883 1.474548 72 V 0.324514 1.718527 73 V 0.326049 2.168202 74 V 0.332872 1.728206 75 V 0.341999 1.519974 76 V 0.363318 1.165063 77 V 0.366685 1.671640 78 V 0.375344 1.349357 79 V 0.378012 1.992313 80 V 0.414009 1.881071 81 V 0.430532 1.868399 82 V 0.432734 1.832597 83 V 0.470463 2.391368 84 V 0.489788 1.987833 85 V 0.515893 1.896743 86 V 0.517941 2.492068 87 V 0.520213 2.324567 88 V 0.538346 1.677577 89 V 0.547286 1.875097 90 V 0.549766 2.898617 91 V 0.553655 2.837999 92 V 0.555074 1.657918 93 V 0.579678 2.271116 94 V 0.604320 2.617788 95 V 0.623423 1.826472 96 V 0.624961 2.049687 97 V 0.632855 3.355109 98 V 0.641017 2.524759 99 V 0.659133 2.308842 100 V 0.663183 2.537160 101 V 0.695193 2.565075 102 V 0.751024 2.619992 103 V 0.795192 2.647645 104 V 0.806451 2.710099 105 V 0.818967 2.646954 106 V 0.824911 2.612540 107 V 0.849613 2.641767 108 V 0.851068 2.627468 109 V 0.851487 2.624427 110 V 0.852580 2.635815 111 V 0.856815 2.660240 112 V 0.898745 2.692524 113 V 0.926638 2.751034 114 V 0.964009 2.843273 115 V 0.980254 2.654718 116 V 1.010972 2.798899 117 V 1.052364 3.113574 118 V 1.069728 3.208812 119 V 1.092061 2.863943 120 V 1.144738 2.930583 121 V 1.246462 3.124392 122 V 1.277094 3.229646 123 V 19.306756 4.384181 124 V 19.396178 4.371140 Total kinetic energy from orbitals= 2.329924668888D+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: alcl4br2 mo isomer 3 Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.89668 2 Cl 1 S Cor( 2S) 1.99978 -9.76846 3 Cl 1 S Val( 3S) 1.89045 -1.09003 4 Cl 1 S Ryd( 4S) 0.00015 0.68744 5 Cl 1 px Cor( 2p) 1.99995 -7.22464 6 Cl 1 px Val( 3p) 1.78510 -0.36689 7 Cl 1 px Ryd( 4p) 0.00114 0.49360 8 Cl 1 py Cor( 2p) 1.99997 -7.22241 9 Cl 1 py Val( 3p) 1.88357 -0.34960 10 Cl 1 py Ryd( 4p) 0.00048 0.55138 11 Cl 1 pz Cor( 2p) 1.99999 -7.22155 12 Cl 1 pz Val( 3p) 1.92510 -0.34327 13 Cl 1 pz Ryd( 4p) 0.00034 0.50919 14 Cl 1 dxy Ryd( 3d) 0.00223 0.98050 15 Cl 1 dxz Ryd( 3d) 0.00097 0.87917 16 Cl 1 dyz Ryd( 3d) 0.00033 0.85983 17 Cl 1 dx2y2 Ryd( 3d) 0.00167 0.92746 18 Cl 1 dz2 Ryd( 3d) 0.00083 0.90653 19 Cl 2 S Cor( 1S) 2.00000 -100.89668 20 Cl 2 S Cor( 2S) 1.99978 -9.76846 21 Cl 2 S Val( 3S) 1.89045 -1.09003 22 Cl 2 S Ryd( 4S) 0.00015 0.68744 23 Cl 2 px Cor( 2p) 1.99995 -7.22464 24 Cl 2 px Val( 3p) 1.78511 -0.36689 25 Cl 2 px Ryd( 4p) 0.00114 0.49360 26 Cl 2 py Cor( 2p) 1.99997 -7.22241 27 Cl 2 py Val( 3p) 1.88356 -0.34960 28 Cl 2 py Ryd( 4p) 0.00048 0.55138 29 Cl 2 pz Cor( 2p) 1.99999 -7.22155 30 Cl 2 pz Val( 3p) 1.92510 -0.34327 31 Cl 2 pz Ryd( 4p) 0.00034 0.50919 32 Cl 2 dxy Ryd( 3d) 0.00223 0.98050 33 Cl 2 dxz Ryd( 3d) 0.00097 0.87917 34 Cl 2 dyz Ryd( 3d) 0.00033 0.85983 35 Cl 2 dx2y2 Ryd( 3d) 0.00167 0.92746 36 Cl 2 dz2 Ryd( 3d) 0.00083 0.90653 37 Al 3 S Cor( 1S) 2.00000 -55.60351 38 Al 3 S Cor( 2S) 1.99934 -4.77306 39 Al 3 S Val( 3S) 0.58335 -0.21231 40 Al 3 S Ryd( 4S) 0.00081 0.15878 41 Al 3 px Cor( 2p) 1.99996 -2.79706 42 Al 3 px Val( 3p) 0.32941 -0.01737 43 Al 3 px Ryd( 4p) 0.00610 0.18918 44 Al 3 py Cor( 2p) 1.99991 -2.80011 45 Al 3 py Val( 3p) 0.30574 -0.03985 46 Al 3 py Ryd( 4p) 0.00396 0.16589 47 Al 3 pz Cor( 2p) 1.99991 -2.80206 48 Al 3 pz Val( 3p) 0.28769 -0.05559 49 Al 3 pz Ryd( 4p) 0.00368 0.13794 50 Al 3 dxy Ryd( 3d) 0.01399 0.53375 51 Al 3 dxz Ryd( 3d) 0.00892 0.41546 52 Al 3 dyz Ryd( 3d) 0.01133 0.50643 53 Al 3 dx2y2 Ryd( 3d) 0.01587 0.48072 54 Al 3 dz2 Ryd( 3d) 0.00491 0.47378 55 Al 4 S Cor( 1S) 2.00000 -55.61105 56 Al 4 S Cor( 2S) 1.99953 -4.77114 57 Al 4 S Val( 3S) 0.68586 -0.24247 58 Al 4 S Ryd( 4S) 0.00172 0.20133 59 Al 4 px Cor( 2p) 1.99996 -2.80094 60 Al 4 px Val( 3p) 0.38246 0.02570 61 Al 4 px Ryd( 4p) 0.01326 0.26687 62 Al 4 py Cor( 2p) 1.99993 -2.80295 63 Al 4 py Val( 3p) 0.33992 -0.04606 64 Al 4 py Ryd( 4p) 0.00765 0.19547 65 Al 4 pz Cor( 2p) 1.99992 -2.80444 66 Al 4 pz Val( 3p) 0.31124 -0.08019 67 Al 4 pz Ryd( 4p) 0.00470 0.14496 68 Al 4 dxy Ryd( 3d) 0.01584 0.51987 69 Al 4 dxz Ryd( 3d) 0.00860 0.41641 70 Al 4 dyz Ryd( 3d) 0.01103 0.58067 71 Al 4 dx2y2 Ryd( 3d) 0.01496 0.49554 72 Al 4 dz2 Ryd( 3d) 0.00634 0.50006 73 Br 5 S Val( 4S) 1.88530 -0.70787 74 Br 5 S Ryd( 5S) 0.00008 19.02047 75 Br 5 px Val( 4p) 1.72451 -0.32709 76 Br 5 px Ryd( 5p) 0.00090 0.57113 77 Br 5 py Val( 4p) 1.86086 -0.31492 78 Br 5 py Ryd( 5p) 0.00037 0.60619 79 Br 5 pz Val( 4p) 1.91611 -0.31177 80 Br 5 pz Ryd( 5p) 0.00031 0.55134 81 Cl 6 S Cor( 1S) 2.00000 -100.65209 82 Cl 6 S Cor( 2S) 1.99979 -10.12698 83 Cl 6 S Val( 3S) 1.86626 -1.13313 84 Cl 6 S Ryd( 4S) 0.00122 0.68305 85 Cl 6 px Cor( 2p) 1.99999 -7.27661 86 Cl 6 px Val( 3p) 1.95137 -0.39656 87 Cl 6 px Ryd( 4p) 0.00018 0.50664 88 Cl 6 py Cor( 2p) 1.99994 -7.28051 89 Cl 6 py Val( 3p) 1.76342 -0.41507 90 Cl 6 py Ryd( 4p) 0.00023 0.63863 91 Cl 6 pz Cor( 2p) 1.99997 -7.27985 92 Cl 6 pz Val( 3p) 1.83969 -0.42349 93 Cl 6 pz Ryd( 4p) 0.00031 0.52055 94 Cl 6 dxy Ryd( 3d) 0.00030 0.80630 95 Cl 6 dxz Ryd( 3d) 0.00128 0.80486 96 Cl 6 dyz Ryd( 3d) 0.00396 0.93709 97 Cl 6 dx2y2 Ryd( 3d) 0.00055 0.85098 98 Cl 6 dz2 Ryd( 3d) 0.00216 0.82638 99 Cl 7 S Cor( 1S) 2.00000 -100.65209 100 Cl 7 S Cor( 2S) 1.99979 -10.12698 101 Cl 7 S Val( 3S) 1.86626 -1.13313 102 Cl 7 S Ryd( 4S) 0.00122 0.68305 103 Cl 7 px Cor( 2p) 1.99999 -7.27661 104 Cl 7 px Val( 3p) 1.95137 -0.39656 105 Cl 7 px Ryd( 4p) 0.00018 0.50664 106 Cl 7 py Cor( 2p) 1.99994 -7.28051 107 Cl 7 py Val( 3p) 1.76342 -0.41507 108 Cl 7 py Ryd( 4p) 0.00023 0.63863 109 Cl 7 pz Cor( 2p) 1.99997 -7.27985 110 Cl 7 pz Val( 3p) 1.83969 -0.42349 111 Cl 7 pz Ryd( 4p) 0.00031 0.52055 112 Cl 7 dxy Ryd( 3d) 0.00030 0.80630 113 Cl 7 dxz Ryd( 3d) 0.00128 0.80486 114 Cl 7 dyz Ryd( 3d) 0.00396 0.93709 115 Cl 7 dx2y2 Ryd( 3d) 0.00055 0.85098 116 Cl 7 dz2 Ryd( 3d) 0.00216 0.82638 117 Br 8 S Val( 4S) 1.88530 -0.70787 118 Br 8 S Ryd( 5S) 0.00008 19.02047 119 Br 8 px Val( 4p) 1.72450 -0.32709 120 Br 8 px Ryd( 5p) 0.00090 0.57113 121 Br 8 py Val( 4p) 1.86086 -0.31492 122 Br 8 py Ryd( 5p) 0.00037 0.60619 123 Br 8 pz Val( 4p) 1.91611 -0.31177 124 Br 8 pz Ryd( 5p) 0.00031 0.55134 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.49205 9.99969 7.48422 0.00815 17.49205 Cl 2 -0.49205 9.99969 7.48422 0.00815 17.49205 Al 3 1.42512 9.99912 1.50620 0.06957 11.57488 Al 4 1.19706 9.99935 1.71948 0.08411 11.80294 Br 5 -0.38843 28.00000 7.38677 0.00166 35.38843 Cl 6 -0.43060 9.99969 7.42074 0.01018 17.43060 Cl 7 -0.43060 9.99969 7.42074 0.01018 17.43060 Br 8 -0.38843 28.00000 7.38677 0.00166 35.38843 ======================================================================= * Total * 0.00000 115.99722 47.80912 0.19366 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99722 ( 99.9954% of 60) Valence 47.80912 ( 99.6023% of 48) Natural Minimal Basis 163.80634 ( 99.8819% of 164) Natural Rydberg Basis 0.19366 ( 0.1181% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 3 [core]3S( 0.58)3p( 0.92)3d( 0.06)4p( 0.01) Al 4 [core]3S( 0.69)3p( 1.03)3d( 0.06)4p( 0.03) Br 5 [core]4S( 1.89)4p( 5.50) Cl 6 [core]3S( 1.87)3p( 5.55)3d( 0.01) Cl 7 [core]3S( 1.87)3p( 5.55)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) 1.90 162.95953 1.04047 30 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99720 ( 99.995% of 60) Valence Lewis 46.96233 ( 97.838% of 48) ================== ============================ Total Lewis 162.95953 ( 99.366% of 164) ----------------------------------------------------- Valence non-Lewis 0.84978 ( 0.518% of 164) Rydberg non-Lewis 0.19070 ( 0.116% of 164) ================== ============================ Total non-Lewis 1.04047 ( 0.634% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97725) BD ( 1)Cl 1 -Al 3 ( 82.62%) 0.9090*Cl 1 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 0.7360 -0.0237 0.0000 0.4207 -0.0099 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 0.0189 -0.0213 ( 17.38%) 0.4169*Al 3 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 -0.6960 -0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 0.0000 0.1186 0.0000 0.0000 0.0886 -0.0697 2. (1.97725) BD ( 1)Cl 2 -Al 3 ( 82.62%) 0.9090*Cl 2 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 -0.5280 0.0004 0.0000 0.7360 -0.0237 0.0000 -0.4207 0.0099 0.0000 0.0000 0.0000 0.0326 0.0000 0.0000 -0.0189 0.0213 ( 17.38%) 0.4169*Al 3 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 -0.6960 -0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 0.0000 0.1186 0.0000 0.0000 -0.0886 0.0697 3. (1.96758) BD ( 1)Al 3 -Cl 6 ( 11.92%) 0.3452*Al 3 s( 20.11%)p 3.81( 76.54%)d 0.17( 3.35%) 0.0000 0.0011 -0.4482 -0.0145 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0123 -0.0003 -0.6890 -0.0457 0.0000 0.0000 -0.1522 0.0914 -0.0439 ( 88.08%) 0.9385*Cl 6 s( 21.25%)p 3.70( 78.61%)d 0.01( 0.14%) 0.0000 0.0002 -0.4609 -0.0063 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.5238 -0.0057 0.0000 0.0000 -0.0317 0.0096 -0.0182 4. (1.96758) BD ( 1)Al 3 -Cl 7 ( 11.92%) 0.3452*Al 3 s( 20.11%)p 3.81( 76.54%)d 0.17( 3.35%) 0.0000 0.0011 -0.4482 -0.0145 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0123 0.0003 0.6890 0.0457 0.0000 0.0000 0.1522 0.0914 -0.0439 ( 88.08%) 0.9385*Cl 7 s( 21.25%)p 3.70( 78.61%)d 0.01( 0.14%) 0.0000 0.0002 -0.4609 -0.0063 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.5238 0.0057 0.0000 0.0000 0.0317 0.0096 -0.0182 5. (1.96864) BD ( 1)Al 4 -Br 5 ( 21.17%) 0.4601*Al 4 s( 29.74%)p 2.27( 67.55%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 -0.6940 -0.0575 0.0000 0.4354 0.0315 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 0.0838 -0.0711 ( 78.83%) 0.8878*Br 5 s( 22.52%)p 3.44( 77.48%) 0.4745 -0.0033 0.7665 0.0229 -0.4321 -0.0110 0.0000 0.0000 6. (1.96846) BD ( 1)Al 4 -Cl 6 ( 12.21%) 0.3494*Al 4 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0000 0.0000 0.0000 0.0002 -0.5371 -0.0189 0.0002 0.6890 0.0463 0.0000 0.0000 -0.1520 -0.0803 0.0524 ( 87.79%) 0.9370*Cl 6 s( 24.21%)p 3.12( 75.62%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.5200 0.0029 0.0000 0.0000 -0.0348 -0.0127 0.0189 7. (1.96846) BD ( 1)Al 4 -Cl 7 ( 12.21%) 0.3494*Al 4 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0000 0.0000 0.0000 0.0002 -0.5371 -0.0189 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.1520 -0.0803 0.0524 ( 87.79%) 0.9370*Cl 7 s( 24.21%)p 3.12( 75.62%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0348 -0.0127 0.0189 8. (1.96864) BD ( 1)Al 4 -Br 8 ( 21.17%) 0.4601*Al 4 s( 29.74%)p 2.27( 67.55%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 -0.6940 -0.0575 0.0000 -0.4354 -0.0315 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 -0.0838 0.0711 ( 78.83%) 0.8878*Br 8 s( 22.52%)p 3.44( 77.48%) -0.4745 0.0033 0.7665 0.0229 0.4321 0.0110 0.0000 0.0000 9. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99977) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99995) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Al 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. (1.99933) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 21. (1.99996) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99991) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99991) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 24. (2.00000) CR ( 1)Al 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. (1.99953) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 26. (1.99996) CR ( 3)Al 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99992) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 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. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 4)Cl 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. (1.99979) CR ( 2)Cl 7 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 36. (1.99999) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) 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 39. (1.98544) LP ( 1)Cl 1 s( 72.08%)p 0.39( 27.90%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 -0.0001 -0.4673 0.0073 -0.0001 -0.2462 0.0035 0.0000 0.0000 0.0000 -0.0092 0.0000 0.0000 -0.0057 0.0064 40. (1.93367) LP ( 2)Cl 1 s( 0.02%)p99.99( 99.91%)d 2.61( 0.06%) 0.0000 0.0000 0.0154 -0.0004 0.0000 0.4877 0.0052 0.0000 -0.8725 -0.0097 0.0000 0.0000 0.0000 -0.0123 0.0000 0.0000 0.0218 0.0003 41. (1.92657) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0124 0.0000 0.0000 42. (1.98544) LP ( 1)Cl 2 s( 72.08%)p 0.39( 27.90%)d 0.00( 0.02%) 0.0000 -0.0003 0.8490 0.0005 0.0001 0.4673 -0.0073 -0.0001 -0.2462 0.0035 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 -0.0057 0.0064 43. (1.93367) LP ( 2)Cl 2 s( 0.02%)p99.99( 99.91%)d 2.61( 0.06%) 0.0000 0.0000 0.0154 -0.0004 0.0000 -0.4877 -0.0052 0.0000 -0.8725 -0.0097 0.0000 0.0000 0.0000 0.0123 0.0000 0.0000 0.0218 0.0003 44. (1.92657) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 0.0124 0.0000 0.0000 45. (1.97732) LP ( 1)Br 5 s( 77.46%)p 0.29( 22.54%) 0.8801 0.0016 -0.4196 -0.0024 0.2221 0.0012 0.0000 0.0000 46. (1.92510) LP ( 2)Br 5 s( 0.01%)p99.99( 99.99%) 0.0111 0.0003 0.4858 -0.0044 0.8739 -0.0074 0.0000 0.0000 47. (1.91633) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0108 48. (1.98226) LP ( 1)Cl 6 s( 54.57%)p 0.83( 45.40%)d 0.00( 0.03%) 0.0000 -0.0002 0.7386 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0002 0.0001 0.6735 -0.0042 0.0000 0.0000 0.0017 -0.0001 -0.0179 49. (1.95253) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0239 0.0000 0.0000 0.0000 50. (1.98226) LP ( 1)Cl 7 s( 54.57%)p 0.83( 45.40%)d 0.00( 0.03%) 0.0000 -0.0002 0.7386 -0.0121 0.0000 0.0000 0.0000 0.0000 -0.0178 -0.0002 -0.0001 -0.6735 0.0042 0.0000 0.0000 -0.0017 -0.0001 -0.0179 51. (1.95253) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0239 0.0000 0.0000 0.0000 52. (1.97732) LP ( 1)Br 8 s( 77.46%)p 0.29( 22.54%) 0.8801 0.0016 0.4196 0.0024 0.2221 0.0012 0.0000 0.0000 53. (1.92510) LP ( 2)Br 8 s( 0.01%)p99.99( 99.99%) 0.0111 0.0003 -0.4858 0.0044 0.8739 -0.0074 0.0000 0.0000 54. (1.91633) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0108 55. (0.00022) RY*( 1)Cl 1 s( 63.11%)p 0.31( 19.75%)d 0.27( 17.15%) 0.0000 0.0000 0.0002 0.7944 0.0000 0.0089 0.0933 0.0000 -0.0105 0.4343 0.0000 0.0000 0.0000 0.3230 0.0000 0.0000 -0.2535 0.0539 56. (0.00015) RY*( 2)Cl 1 s( 1.44%)p14.33( 20.65%)d54.06( 77.91%) 0.0000 0.0000 -0.0044 0.1200 0.0000 -0.0204 -0.1297 0.0000 0.0057 0.4350 0.0000 0.0000 0.0000 -0.1445 0.0000 0.0000 0.8382 -0.2360 57. (0.00013) RY*( 3)Cl 1 s( 0.35%)p99.99( 56.00%)d99.99( 43.65%) 0.0000 0.0000 -0.0125 0.0581 0.0000 -0.0368 -0.6811 0.0000 -0.0284 -0.3065 0.0000 0.0000 0.0000 0.5574 0.0000 0.0000 0.0415 -0.3523 58. (0.00009) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 59. (0.00008) RY*( 5)Cl 1 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 60. (0.00004) RY*( 6)Cl 1 s( 5.52%)p12.64( 69.84%)d 4.46( 24.63%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 62. (0.00001) RY*( 8)Cl 1 s( 28.81%)p 1.16( 33.36%)d 1.31( 37.82%) 63. (0.00000) RY*( 9)Cl 1 s( 0.78%)p 0.83( 0.65%)d99.99( 98.57%) 64. (0.00022) RY*( 1)Cl 2 s( 63.11%)p 0.31( 19.75%)d 0.27( 17.15%) 0.0000 0.0000 0.0002 0.7944 0.0000 -0.0089 -0.0933 0.0000 -0.0105 0.4343 0.0000 0.0000 0.0000 -0.3230 0.0000 0.0000 -0.2535 0.0539 65. (0.00015) RY*( 2)Cl 2 s( 1.44%)p14.33( 20.65%)d54.06( 77.91%) 0.0000 0.0000 -0.0044 0.1200 0.0000 0.0204 0.1297 0.0000 0.0057 0.4350 0.0000 0.0000 0.0000 0.1445 0.0000 0.0000 0.8382 -0.2360 66. (0.00013) RY*( 3)Cl 2 s( 0.35%)p99.99( 56.00%)d99.99( 43.65%) 0.0000 0.0000 -0.0125 0.0581 0.0000 0.0368 0.6811 0.0000 -0.0284 -0.3065 0.0000 0.0000 0.0000 -0.5574 0.0000 0.0000 0.0415 -0.3523 67. (0.00009) RY*( 4)Cl 2 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 68. (0.00008) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.05%)d 0.01( 0.95%) 69. (0.00004) RY*( 6)Cl 2 s( 5.52%)p12.64( 69.84%)d 4.46( 24.63%) 70. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 71. (0.00001) RY*( 8)Cl 2 s( 28.81%)p 1.16( 33.36%)d 1.31( 37.82%) 72. (0.00000) RY*( 9)Cl 2 s( 0.78%)p 0.83( 0.65%)d99.99( 98.57%) 73. (0.02488) RY*( 1)Al 3 s( 0.11%)p99.99( 14.24%)d99.99( 85.65%) 0.0000 0.0000 0.0291 0.0150 0.0000 0.0000 0.0000 0.0000 -0.2049 0.3169 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8822 0.2797 74. (0.02180) RY*( 2)Al 3 s( 0.00%)p 1.00( 17.16%)d 4.83( 82.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2242 0.3484 0.0000 0.0000 0.9101 0.0000 0.0000 75. (0.01787) RY*( 3)Al 3 s( 0.00%)p 1.00( 23.44%)d 3.27( 76.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.1739 -0.4518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8750 0.0000 0.0000 0.0000 0.0000 76. (0.00892) RY*( 4)Al 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 77. (0.00356) RY*( 5)Al 3 s( 0.00%)p 1.00( 79.38%)d 0.26( 20.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0286 0.8905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4541 0.0000 0.0000 0.0000 0.0000 78. (0.00321) RY*( 6)Al 3 s( 0.25%)p99.99( 35.80%)d99.99( 63.95%) 0.0000 0.0000 -0.0266 0.0422 0.0000 0.0000 0.0000 0.0000 0.0161 -0.5982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4322 -0.6728 79. (0.00209) RY*( 7)Al 3 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.9351 0.0000 0.0000 -0.3540 0.0000 0.0000 80. (0.00161) RY*( 8)Al 3 s( 12.12%)p 4.01( 48.63%)d 3.24( 39.25%) 0.0000 0.0000 -0.0159 0.3478 0.0000 0.0000 0.0000 0.0000 0.0469 0.6958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0463 -0.6248 81. (0.00047) RY*( 9)Al 3 s( 87.65%)p 0.07( 5.80%)d 0.07( 6.56%) 0.0000 0.0000 0.0033 0.9362 0.0000 0.0000 0.0000 0.0000 -0.0399 -0.2374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0209 0.2552 82. (0.02704) RY*( 1)Al 4 s( 0.21%)p99.99( 27.23%)d99.99( 72.56%) 0.0000 0.0000 0.0346 0.0296 0.0000 0.0000 0.0000 0.0000 0.1958 -0.4837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7909 0.3164 83. (0.02408) RY*( 2)Al 4 s( 0.00%)p 1.00( 47.05%)d 1.13( 52.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1836 0.6609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7277 0.0000 0.0000 0.0000 0.0000 84. (0.02378) RY*( 3)Al 4 s( 0.00%)p 1.00( 22.62%)d 3.42( 77.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2223 -0.4204 0.0000 0.0000 0.8797 0.0000 0.0000 85. (0.00860) RY*( 4)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 1.0000 0.0000 0.0000 0.0000 86. (0.00598) RY*( 5)Al 4 s( 0.00%)p 1.00( 55.97%)d 0.79( 44.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0557 0.7460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6636 0.0000 0.0000 0.0000 0.0000 87. (0.00465) RY*( 6)Al 4 s( 15.86%)p 2.04( 32.34%)d 3.27( 51.80%) 0.0000 0.0000 0.0109 0.3981 0.0000 0.0000 0.0000 0.0000 0.0016 -0.5686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5495 0.4649 88. (0.00268) RY*( 7)Al 4 s( 10.15%)p 2.31( 23.42%)d 6.55( 66.43%) 0.0000 0.0000 -0.0183 0.3180 0.0000 0.0000 0.0000 0.0000 -0.0650 -0.4796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0374 -0.8142 89. (0.00229) RY*( 8)Al 4 s( 0.00%)p 1.00( 82.00%)d 0.22( 18.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0328 0.9050 0.0000 0.0000 0.4242 0.0000 0.0000 90. (0.00086) RY*( 9)Al 4 s( 73.92%)p 0.29( 21.13%)d 0.07( 4.95%) 0.0000 0.0000 -0.0071 0.8597 0.0000 0.0000 0.0000 0.0000 0.0365 0.4582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2102 0.0727 91. (0.00009) RY*( 1)Br 5 s( 46.40%)p 1.15( 53.60%) 92. (0.00009) RY*( 2)Br 5 s( 0.00%)p 1.00(100.00%) 93. (0.00006) RY*( 3)Br 5 s( 0.03%)p99.99( 99.97%) 94. (0.00002) RY*( 4)Br 5 s( 53.58%)p 0.87( 46.42%) 95. (0.00069) RY*( 1)Cl 6 s( 64.72%)p 0.50( 32.66%)d 0.04( 2.62%) 0.0000 0.0000 -0.0007 0.8045 0.0000 0.0000 0.0000 0.0000 -0.0053 0.3107 0.0000 0.0163 -0.4793 0.0000 0.0000 0.0043 0.0426 0.1561 96. (0.00041) RY*( 2)Cl 6 s( 0.11%)p63.31( 7.07%)d99.99( 92.82%) 0.0000 0.0000 -0.0004 0.0334 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0005 0.0000 -0.0237 -0.2648 0.0000 0.0000 -0.0158 -0.4190 -0.8674 97. (0.00031) RY*( 3)Cl 6 s( 0.00%)p 1.00( 8.22%)d11.16( 91.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9505 -0.1200 0.0000 0.0000 0.0000 98. (0.00021) RY*( 4)Cl 6 s( 9.78%)p 3.15( 30.77%)d 6.08( 59.45%) 0.0000 0.0000 -0.0025 0.3127 0.0000 0.0000 0.0000 0.0000 0.0318 -0.5176 0.0000 0.0108 0.1967 0.0000 0.0000 0.7025 -0.3056 0.0867 99. (0.00017) RY*( 5)Cl 6 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0238 -0.2225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1879 0.9564 0.0000 0.0000 0.0000 100. (0.00015) RY*( 6)Cl 6 s( 4.00%)p15.46( 61.89%)d 8.52( 34.10%) 0.0000 0.0000 0.0012 0.2001 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.7711 0.0000 0.0025 -0.1536 0.0000 0.0000 -0.5766 0.0898 0.0221 101. (0.00011) RY*( 7)Cl 6 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2476 0.2654 0.0000 0.0000 0.0000 102. (0.00007) RY*( 8)Cl 6 s( 5.52%)p 5.56( 30.69%)d11.56( 63.79%) 103. (0.00003) RY*( 9)Cl 6 s( 15.84%)p 2.35( 37.29%)d 2.96( 46.87%) 104. (0.00069) RY*( 1)Cl 7 s( 64.72%)p 0.50( 32.66%)d 0.04( 2.62%) 0.0000 0.0000 -0.0007 0.8045 0.0000 0.0000 0.0000 0.0000 -0.0053 0.3107 0.0000 -0.0163 0.4793 0.0000 0.0000 -0.0043 0.0426 0.1561 105. (0.00041) RY*( 2)Cl 7 s( 0.11%)p63.31( 7.07%)d99.99( 92.82%) 0.0000 0.0000 -0.0004 0.0334 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0005 0.0000 0.0237 0.2648 0.0000 0.0000 0.0158 -0.4190 -0.8674 106. (0.00031) RY*( 3)Cl 7 s( 0.00%)p 1.00( 8.22%)d11.16( 91.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2867 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9505 0.1200 0.0000 0.0000 0.0000 107. (0.00021) RY*( 4)Cl 7 s( 9.78%)p 3.15( 30.77%)d 6.08( 59.45%) 0.0000 0.0000 -0.0025 0.3127 0.0000 0.0000 0.0000 0.0000 0.0318 -0.5176 0.0000 -0.0108 -0.1967 0.0000 0.0000 -0.7025 -0.3056 0.0867 108. (0.00017) RY*( 5)Cl 7 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0238 0.2225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1879 0.9564 0.0000 0.0000 0.0000 109. (0.00015) RY*( 6)Cl 7 s( 4.00%)p15.46( 61.89%)d 8.52( 34.10%) 0.0000 0.0000 0.0012 0.2001 0.0000 0.0000 0.0000 0.0000 -0.0273 -0.7711 0.0000 -0.0025 0.1536 0.0000 0.0000 0.5766 0.0898 0.0221 110. (0.00011) RY*( 7)Cl 7 s( 0.00%)p 1.00( 86.83%)d 0.15( 13.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.9318 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2476 -0.2654 0.0000 0.0000 0.0000 111. (0.00007) RY*( 8)Cl 7 s( 5.52%)p 5.56( 30.69%)d11.56( 63.79%) 112. (0.00003) RY*( 9)Cl 7 s( 15.84%)p 2.35( 37.29%)d 2.96( 46.87%) 113. (0.00009) RY*( 1)Br 8 s( 46.40%)p 1.15( 53.60%) 114. (0.00009) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 115. (0.00006) RY*( 3)Br 8 s( 0.03%)p99.99( 99.97%) 116. (0.00002) RY*( 4)Br 8 s( 53.58%)p 0.87( 46.42%) 117. (0.07091) BD*( 1)Cl 1 -Al 3 ( 17.38%) 0.4169*Cl 1 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 -0.5280 0.0004 0.0000 -0.7360 0.0237 0.0000 -0.4207 0.0099 0.0000 0.0000 0.0000 -0.0326 0.0000 0.0000 -0.0189 0.0213 ( 82.62%) -0.9090*Al 3 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 0.0002 -0.5461 0.0090 0.0000 0.6960 0.0381 0.0001 0.4342 0.0222 0.0000 0.0000 0.0000 -0.1186 0.0000 0.0000 -0.0886 0.0697 118. (0.07091) BD*( 1)Cl 2 -Al 3 ( 17.38%) 0.4169*Cl 2 s( 27.87%)p 2.58( 71.94%)d 0.01( 0.19%) 0.0000 0.0000 0.5280 -0.0004 0.0000 -0.7360 0.0237 0.0000 0.4207 -0.0099 0.0000 0.0000 0.0000 -0.0326 0.0000 0.0000 0.0189 -0.0213 ( 82.62%) -0.9090*Al 3 s( 29.83%)p 2.26( 67.49%)d 0.09( 2.68%) 0.0000 -0.0002 0.5461 -0.0090 0.0000 0.6960 0.0381 -0.0001 -0.4342 -0.0222 0.0000 0.0000 0.0000 -0.1186 0.0000 0.0000 0.0886 -0.0697 119. (0.12375) BD*( 1)Al 3 -Cl 6 ( 88.08%) 0.9385*Al 3 s( 20.11%)p 3.81( 76.54%)d 0.17( 3.35%) 0.0000 0.0011 -0.4482 -0.0145 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0123 -0.0003 -0.6890 -0.0457 0.0000 0.0000 -0.1522 0.0914 -0.0439 ( 11.92%) -0.3452*Cl 6 s( 21.25%)p 3.70( 78.61%)d 0.01( 0.14%) 0.0000 0.0002 -0.4609 -0.0063 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 0.5238 -0.0057 0.0000 0.0000 -0.0317 0.0096 -0.0182 120. (0.12375) BD*( 1)Al 3 -Cl 7 ( 88.08%) 0.9385*Al 3 s( 20.11%)p 3.81( 76.54%)d 0.17( 3.35%) 0.0000 0.0011 -0.4482 -0.0145 0.0000 0.0000 0.0000 0.0003 -0.5371 -0.0123 0.0003 0.6890 0.0457 0.0000 0.0000 0.1522 0.0914 -0.0439 ( 11.92%) -0.3452*Cl 7 s( 21.25%)p 3.70( 78.61%)d 0.01( 0.14%) 0.0000 0.0002 -0.4609 -0.0063 0.0000 0.0000 0.0000 0.0000 0.7153 -0.0005 0.0000 -0.5238 0.0057 0.0000 0.0000 0.0317 0.0096 -0.0182 121. (0.08312) BD*( 1)Al 4 -Br 5 ( 78.83%) 0.8878*Al 4 s( 29.74%)p 2.27( 67.55%)d 0.09( 2.72%) 0.0000 -0.0001 0.5453 -0.0043 0.0000 -0.6940 -0.0575 0.0000 0.4354 0.0315 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 0.0838 -0.0711 ( 21.17%) -0.4601*Br 5 s( 22.52%)p 3.44( 77.48%) 0.4745 -0.0033 0.7665 0.0229 -0.4321 -0.0110 0.0000 0.0000 122. (0.14711) BD*( 1)Al 4 -Cl 6 ( 87.79%) 0.9370*Al 4 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0000 0.0000 0.0000 0.0002 -0.5371 -0.0189 0.0002 0.6890 0.0463 0.0000 0.0000 -0.1520 -0.0803 0.0524 ( 12.21%) -0.3494*Cl 6 s( 24.21%)p 3.12( 75.62%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 -0.5200 0.0029 0.0000 0.0000 -0.0348 -0.0127 0.0189 123. (0.14711) BD*( 1)Al 4 -Cl 7 ( 87.79%) 0.9370*Al 4 s( 20.20%)p 3.79( 76.57%)d 0.16( 3.23%) 0.0000 -0.0009 0.4492 0.0125 0.0000 0.0000 0.0000 0.0002 -0.5371 -0.0189 -0.0002 -0.6890 -0.0463 0.0000 0.0000 0.1520 -0.0803 0.0524 ( 12.21%) -0.3494*Cl 7 s( 24.21%)p 3.12( 75.62%)d 0.01( 0.17%) 0.0000 -0.0002 0.4918 0.0136 0.0000 0.0000 0.0000 0.0000 0.6969 0.0024 0.0000 0.5200 -0.0029 0.0000 0.0000 0.0348 -0.0127 0.0189 124. (0.08312) BD*( 1)Al 4 -Br 8 ( 78.83%) 0.8878*Al 4 s( 29.74%)p 2.27( 67.55%)d 0.09( 2.72%) 0.0000 0.0001 -0.5453 0.0043 0.0000 -0.6940 -0.0575 0.0000 -0.4354 -0.0315 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 -0.0838 0.0711 ( 21.17%) -0.4601*Br 8 s( 22.52%)p 3.44( 77.48%) -0.4745 0.0033 0.7665 0.0229 0.4321 0.0110 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 3 90.0 29.1 -- -- -- 90.0 211.9 2.8 2. BD ( 1)Cl 2 -Al 3 90.0 150.9 -- -- -- 90.0 328.1 2.8 3. BD ( 1)Al 3 -Cl 6 44.8 90.0 36.8 90.0 8.1 125.9 270.0 9.2 4. BD ( 1)Al 3 -Cl 7 135.2 90.0 143.2 90.0 8.1 54.1 270.0 9.2 5. BD ( 1)Al 4 -Br 5 90.0 150.8 90.0 148.1 2.6 -- -- -- 6. BD ( 1)Al 4 -Cl 6 45.0 270.0 37.1 270.0 7.9 126.5 90.0 8.6 7. BD ( 1)Al 4 -Cl 7 135.0 270.0 142.9 270.0 7.9 53.5 90.0 8.6 8. BD ( 1)Al 4 -Br 8 90.0 29.2 90.0 31.9 2.6 -- -- -- 39. LP ( 1)Cl 1 -- -- 90.0 207.8 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 299.2 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 90.0 332.2 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 240.8 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 5 -- -- 90.0 60.9 -- -- -- -- 47. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 6 -- -- 1.5 270.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 0.0 -- -- -- -- 50. LP ( 1)Cl 7 -- -- 178.5 270.0 -- -- -- -- 51. LP ( 2)Cl 7 -- -- 90.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 119.1 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Al 3 -Cl 6 44.8 90.0 36.8 90.0 8.1 125.9 270.0 9.2 120. BD*( 1)Al 3 -Cl 7 135.2 90.0 143.2 90.0 8.1 54.1 270.0 9.2 122. BD*( 1)Al 4 -Cl 6 45.0 270.0 37.1 270.0 7.9 126.5 90.0 8.6 123. BD*( 1)Al 4 -Cl 7 135.0 270.0 142.9 270.0 7.9 53.5 90.0 8.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 3 / 75. RY*( 3)Al 3 0.72 1.15 0.026 1. BD ( 1)Cl 1 -Al 3 /118. BD*( 1)Cl 2 -Al 3 0.78 0.83 0.023 1. BD ( 1)Cl 1 -Al 3 /119. BD*( 1)Al 3 -Cl 6 1.77 0.75 0.033 1. BD ( 1)Cl 1 -Al 3 /120. BD*( 1)Al 3 -Cl 7 1.77 0.75 0.033 2. BD ( 1)Cl 2 -Al 3 / 75. RY*( 3)Al 3 0.72 1.15 0.026 2. BD ( 1)Cl 2 -Al 3 /117. BD*( 1)Cl 1 -Al 3 0.78 0.83 0.023 2. BD ( 1)Cl 2 -Al 3 /119. BD*( 1)Al 3 -Cl 6 1.77 0.75 0.033 2. BD ( 1)Cl 2 -Al 3 /120. BD*( 1)Al 3 -Cl 7 1.77 0.75 0.033 3. BD ( 1)Al 3 -Cl 6 / 82. RY*( 1)Al 4 0.66 1.10 0.024 3. BD ( 1)Al 3 -Cl 6 / 87. RY*( 6)Al 4 0.76 0.99 0.025 3. BD ( 1)Al 3 -Cl 6 / 89. RY*( 8)Al 4 0.56 0.88 0.020 3. BD ( 1)Al 3 -Cl 6 /117. BD*( 1)Cl 1 -Al 3 1.11 0.78 0.026 3. BD ( 1)Al 3 -Cl 6 /118. BD*( 1)Cl 2 -Al 3 1.11 0.78 0.026 3. BD ( 1)Al 3 -Cl 6 /120. BD*( 1)Al 3 -Cl 7 2.70 0.69 0.040 3. BD ( 1)Al 3 -Cl 6 /121. BD*( 1)Al 4 -Br 5 0.69 0.75 0.021 3. BD ( 1)Al 3 -Cl 6 /122. BD*( 1)Al 4 -Cl 6 0.90 0.68 0.023 3. BD ( 1)Al 3 -Cl 6 /123. BD*( 1)Al 4 -Cl 7 2.55 0.68 0.038 3. BD ( 1)Al 3 -Cl 6 /124. BD*( 1)Al 4 -Br 8 0.69 0.75 0.021 4. BD ( 1)Al 3 -Cl 7 / 82. RY*( 1)Al 4 0.66 1.10 0.024 4. BD ( 1)Al 3 -Cl 7 / 87. RY*( 6)Al 4 0.76 0.99 0.025 4. BD ( 1)Al 3 -Cl 7 / 89. RY*( 8)Al 4 0.56 0.88 0.020 4. BD ( 1)Al 3 -Cl 7 /117. BD*( 1)Cl 1 -Al 3 1.11 0.78 0.026 4. BD ( 1)Al 3 -Cl 7 /118. BD*( 1)Cl 2 -Al 3 1.11 0.78 0.026 4. BD ( 1)Al 3 -Cl 7 /119. BD*( 1)Al 3 -Cl 6 2.70 0.69 0.040 4. BD ( 1)Al 3 -Cl 7 /121. BD*( 1)Al 4 -Br 5 0.69 0.75 0.021 4. BD ( 1)Al 3 -Cl 7 /122. BD*( 1)Al 4 -Cl 6 2.55 0.68 0.038 4. BD ( 1)Al 3 -Cl 7 /123. BD*( 1)Al 4 -Cl 7 0.90 0.68 0.023 4. BD ( 1)Al 3 -Cl 7 /124. BD*( 1)Al 4 -Br 8 0.69 0.75 0.021 5. BD ( 1)Al 4 -Br 5 /122. BD*( 1)Al 4 -Cl 6 2.73 0.58 0.036 5. BD ( 1)Al 4 -Br 5 /123. BD*( 1)Al 4 -Cl 7 2.73 0.58 0.036 5. BD ( 1)Al 4 -Br 5 /124. BD*( 1)Al 4 -Br 8 1.91 0.65 0.032 6. BD ( 1)Al 4 -Cl 6 / 78. RY*( 6)Al 3 0.51 1.03 0.021 6. BD ( 1)Al 4 -Cl 6 / 79. RY*( 7)Al 3 0.56 0.88 0.020 6. BD ( 1)Al 4 -Cl 6 / 84. RY*( 3)Al 4 0.61 1.14 0.024 6. BD ( 1)Al 4 -Cl 6 /117. BD*( 1)Cl 1 -Al 3 0.61 0.80 0.020 6. BD ( 1)Al 4 -Cl 6 /118. BD*( 1)Cl 2 -Al 3 0.61 0.80 0.020 6. BD ( 1)Al 4 -Cl 6 /119. BD*( 1)Al 3 -Cl 6 0.85 0.72 0.023 6. BD ( 1)Al 4 -Cl 6 /120. BD*( 1)Al 3 -Cl 7 2.00 0.72 0.035 6. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Al 4 -Br 5 1.14 0.78 0.027 6. BD ( 1)Al 4 -Cl 6 /123. BD*( 1)Al 4 -Cl 7 3.09 0.70 0.043 6. BD ( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Br 8 1.14 0.78 0.027 7. BD ( 1)Al 4 -Cl 7 / 78. RY*( 6)Al 3 0.51 1.03 0.021 7. BD ( 1)Al 4 -Cl 7 / 79. RY*( 7)Al 3 0.56 0.88 0.020 7. BD ( 1)Al 4 -Cl 7 / 84. RY*( 3)Al 4 0.61 1.14 0.024 7. BD ( 1)Al 4 -Cl 7 /117. BD*( 1)Cl 1 -Al 3 0.61 0.80 0.020 7. BD ( 1)Al 4 -Cl 7 /118. BD*( 1)Cl 2 -Al 3 0.61 0.80 0.020 7. BD ( 1)Al 4 -Cl 7 /119. BD*( 1)Al 3 -Cl 6 2.00 0.72 0.035 7. BD ( 1)Al 4 -Cl 7 /120. BD*( 1)Al 3 -Cl 7 0.85 0.72 0.023 7. BD ( 1)Al 4 -Cl 7 /121. BD*( 1)Al 4 -Br 5 1.14 0.78 0.027 7. BD ( 1)Al 4 -Cl 7 /122. BD*( 1)Al 4 -Cl 6 3.09 0.70 0.043 7. BD ( 1)Al 4 -Cl 7 /124. BD*( 1)Al 4 -Br 8 1.14 0.78 0.027 8. BD ( 1)Al 4 -Br 8 /121. BD*( 1)Al 4 -Br 5 1.91 0.65 0.032 8. BD ( 1)Al 4 -Br 8 /122. BD*( 1)Al 4 -Cl 6 2.73 0.58 0.036 8. BD ( 1)Al 4 -Br 8 /123. BD*( 1)Al 4 -Cl 7 2.73 0.58 0.036 10. CR ( 2)Cl 1 / 73. RY*( 1)Al 3 0.55 10.20 0.067 10. CR ( 2)Cl 1 / 75. RY*( 3)Al 3 1.44 10.20 0.108 10. CR ( 2)Cl 1 / 77. RY*( 5)Al 3 0.62 10.01 0.071 15. CR ( 2)Cl 2 / 73. RY*( 1)Al 3 0.55 10.20 0.067 15. CR ( 2)Cl 2 / 75. RY*( 3)Al 3 1.44 10.20 0.108 15. CR ( 2)Cl 2 / 77. RY*( 5)Al 3 0.62 10.01 0.071 20. CR ( 2)Al 3 /122. BD*( 1)Al 4 -Cl 6 1.08 4.79 0.067 20. CR ( 2)Al 3 /123. BD*( 1)Al 4 -Cl 7 1.08 4.79 0.067 25. CR ( 2)Al 4 /119. BD*( 1)Al 3 -Cl 6 0.80 4.81 0.057 25. CR ( 2)Al 4 /120. BD*( 1)Al 3 -Cl 7 0.80 4.81 0.057 30. CR ( 2)Cl 6 / 74. RY*( 2)Al 3 0.63 10.53 0.073 30. CR ( 2)Cl 6 / 82. RY*( 1)Al 4 0.60 10.56 0.072 30. CR ( 2)Cl 6 / 84. RY*( 3)Al 4 0.81 10.58 0.083 35. CR ( 2)Cl 7 / 74. RY*( 2)Al 3 0.63 10.53 0.073 35. CR ( 2)Cl 7 / 82. RY*( 1)Al 4 0.60 10.56 0.072 35. CR ( 2)Cl 7 / 84. RY*( 3)Al 4 0.81 10.58 0.083 39. LP ( 1)Cl 1 / 73. RY*( 1)Al 3 0.64 1.32 0.026 39. LP ( 1)Cl 1 / 75. RY*( 3)Al 3 1.47 1.33 0.039 39. LP ( 1)Cl 1 / 77. RY*( 5)Al 3 0.95 1.13 0.029 39. LP ( 1)Cl 1 /118. BD*( 1)Cl 2 -Al 3 1.07 1.01 0.030 40. LP ( 2)Cl 1 / 73. RY*( 1)Al 3 2.21 0.77 0.037 40. LP ( 2)Cl 1 / 75. RY*( 3)Al 3 0.61 0.77 0.020 40. LP ( 2)Cl 1 /118. BD*( 1)Cl 2 -Al 3 6.24 0.46 0.048 40. LP ( 2)Cl 1 /119. BD*( 1)Al 3 -Cl 6 2.87 0.38 0.030 40. LP ( 2)Cl 1 /120. BD*( 1)Al 3 -Cl 7 2.87 0.38 0.030 41. LP ( 3)Cl 1 / 74. RY*( 2)Al 3 1.28 0.75 0.028 41. LP ( 3)Cl 1 / 76. RY*( 4)Al 3 1.81 0.76 0.034 41. LP ( 3)Cl 1 /119. BD*( 1)Al 3 -Cl 6 6.18 0.38 0.044 41. LP ( 3)Cl 1 /120. BD*( 1)Al 3 -Cl 7 6.18 0.38 0.044 42. LP ( 1)Cl 2 / 73. RY*( 1)Al 3 0.64 1.32 0.026 42. LP ( 1)Cl 2 / 75. RY*( 3)Al 3 1.47 1.33 0.039 42. LP ( 1)Cl 2 / 77. RY*( 5)Al 3 0.95 1.13 0.029 42. LP ( 1)Cl 2 /117. BD*( 1)Cl 1 -Al 3 1.07 1.01 0.030 43. LP ( 2)Cl 2 / 73. RY*( 1)Al 3 2.21 0.77 0.037 43. LP ( 2)Cl 2 / 75. RY*( 3)Al 3 0.61 0.77 0.020 43. LP ( 2)Cl 2 /117. BD*( 1)Cl 1 -Al 3 6.24 0.46 0.048 43. LP ( 2)Cl 2 /119. BD*( 1)Al 3 -Cl 6 2.87 0.38 0.030 43. LP ( 2)Cl 2 /120. BD*( 1)Al 3 -Cl 7 2.87 0.38 0.030 44. LP ( 3)Cl 2 / 74. RY*( 2)Al 3 1.28 0.75 0.028 44. LP ( 3)Cl 2 / 76. RY*( 4)Al 3 1.81 0.76 0.034 44. LP ( 3)Cl 2 /119. BD*( 1)Al 3 -Cl 6 6.18 0.38 0.044 44. LP ( 3)Cl 2 /120. BD*( 1)Al 3 -Cl 7 6.18 0.38 0.044 45. LP ( 1)Br 5 / 82. RY*( 1)Al 4 0.67 1.06 0.024 45. LP ( 1)Br 5 / 83. RY*( 2)Al 4 3.07 1.09 0.052 45. LP ( 1)Br 5 / 86. RY*( 5)Al 4 0.78 0.93 0.024 45. LP ( 1)Br 5 / 91. RY*( 1)Br 5 1.29 10.96 0.107 45. LP ( 1)Br 5 / 94. RY*( 4)Br 5 1.29 9.88 0.101 45. LP ( 1)Br 5 /124. BD*( 1)Al 4 -Br 8 1.12 0.71 0.026 46. LP ( 2)Br 5 / 82. RY*( 1)Al 4 2.06 0.75 0.035 46. LP ( 2)Br 5 / 83. RY*( 2)Al 4 0.96 0.78 0.025 46. LP ( 2)Br 5 /113. RY*( 1)Br 8 0.89 10.65 0.089 46. LP ( 2)Br 5 /116. RY*( 4)Br 8 0.82 9.57 0.081 46. LP ( 2)Br 5 /122. BD*( 1)Al 4 -Cl 6 2.99 0.33 0.028 46. LP ( 2)Br 5 /123. BD*( 1)Al 4 -Cl 7 2.99 0.33 0.028 46. LP ( 2)Br 5 /124. BD*( 1)Al 4 -Br 8 7.18 0.40 0.048 47. LP ( 3)Br 5 / 84. RY*( 3)Al 4 0.95 0.77 0.025 47. LP ( 3)Br 5 / 85. RY*( 4)Al 4 1.47 0.73 0.030 47. LP ( 3)Br 5 /122. BD*( 1)Al 4 -Cl 6 5.97 0.33 0.040 47. LP ( 3)Br 5 /123. BD*( 1)Al 4 -Cl 7 5.97 0.33 0.040 48. LP ( 1)Cl 6 / 74. RY*( 2)Al 3 0.86 1.21 0.029 48. LP ( 1)Cl 6 / 82. RY*( 1)Al 4 0.64 1.25 0.025 48. LP ( 1)Cl 6 / 84. RY*( 3)Al 4 1.15 1.27 0.034 49. LP ( 2)Cl 6 / 83. RY*( 2)Al 4 1.28 0.87 0.030 49. LP ( 2)Cl 6 / 91. RY*( 1)Br 5 0.54 10.74 0.068 49. LP ( 2)Cl 6 / 94. RY*( 4)Br 5 0.51 9.66 0.064 49. LP ( 2)Cl 6 /113. RY*( 1)Br 8 0.54 10.74 0.068 49. LP ( 2)Cl 6 /116. RY*( 4)Br 8 0.51 9.66 0.064 49. LP ( 2)Cl 6 /117. BD*( 1)Cl 1 -Al 3 2.65 0.51 0.033 49. LP ( 2)Cl 6 /118. BD*( 1)Cl 2 -Al 3 2.65 0.51 0.033 49. LP ( 2)Cl 6 /121. BD*( 1)Al 4 -Br 5 3.38 0.49 0.037 49. LP ( 2)Cl 6 /124. BD*( 1)Al 4 -Br 8 3.38 0.49 0.037 50. LP ( 1)Cl 7 / 74. RY*( 2)Al 3 0.86 1.21 0.029 50. LP ( 1)Cl 7 / 82. RY*( 1)Al 4 0.64 1.25 0.025 50. LP ( 1)Cl 7 / 84. RY*( 3)Al 4 1.15 1.27 0.034 51. LP ( 2)Cl 7 / 83. RY*( 2)Al 4 1.28 0.87 0.030 51. LP ( 2)Cl 7 / 91. RY*( 1)Br 5 0.54 10.74 0.068 51. LP ( 2)Cl 7 / 94. RY*( 4)Br 5 0.51 9.66 0.064 51. LP ( 2)Cl 7 /113. RY*( 1)Br 8 0.54 10.74 0.068 51. LP ( 2)Cl 7 /116. RY*( 4)Br 8 0.51 9.66 0.064 51. LP ( 2)Cl 7 /117. BD*( 1)Cl 1 -Al 3 2.65 0.51 0.033 51. LP ( 2)Cl 7 /118. BD*( 1)Cl 2 -Al 3 2.65 0.51 0.033 51. LP ( 2)Cl 7 /121. BD*( 1)Al 4 -Br 5 3.38 0.49 0.037 51. LP ( 2)Cl 7 /124. BD*( 1)Al 4 -Br 8 3.38 0.49 0.037 52. LP ( 1)Br 8 / 82. RY*( 1)Al 4 0.67 1.06 0.024 52. LP ( 1)Br 8 / 83. RY*( 2)Al 4 3.07 1.09 0.052 52. LP ( 1)Br 8 / 86. RY*( 5)Al 4 0.78 0.93 0.024 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 1.29 10.96 0.107 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 1.29 9.88 0.101 52. LP ( 1)Br 8 /121. BD*( 1)Al 4 -Br 5 1.12 0.71 0.026 53. LP ( 2)Br 8 / 82. RY*( 1)Al 4 2.06 0.75 0.035 53. LP ( 2)Br 8 / 83. RY*( 2)Al 4 0.96 0.78 0.025 53. LP ( 2)Br 8 / 91. RY*( 1)Br 5 0.89 10.65 0.089 53. LP ( 2)Br 8 / 94. RY*( 4)Br 5 0.82 9.57 0.081 53. LP ( 2)Br 8 /121. BD*( 1)Al 4 -Br 5 7.18 0.40 0.048 53. LP ( 2)Br 8 /122. BD*( 1)Al 4 -Cl 6 2.99 0.33 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 4 -Cl 7 2.99 0.33 0.028 54. LP ( 3)Br 8 / 84. RY*( 3)Al 4 0.95 0.77 0.025 54. LP ( 3)Br 8 / 85. RY*( 4)Al 4 1.47 0.73 0.030 54. LP ( 3)Br 8 /122. BD*( 1)Al 4 -Cl 6 5.97 0.33 0.040 54. LP ( 3)Br 8 /123. BD*( 1)Al 4 -Cl 7 5.97 0.33 0.040 119. BD*( 1)Al 3 -Cl 6 / 73. RY*( 1)Al 3 1.12 0.39 0.068 119. BD*( 1)Al 3 -Cl 6 / 74. RY*( 2)Al 3 2.87 0.37 0.108 119. BD*( 1)Al 3 -Cl 6 /100. RY*( 6)Cl 6 1.25 0.55 0.094 119. BD*( 1)Al 3 -Cl 6 /117. BD*( 1)Cl 1 -Al 3 2.08 0.08 0.037 119. BD*( 1)Al 3 -Cl 6 /118. BD*( 1)Cl 2 -Al 3 2.08 0.08 0.037 120. BD*( 1)Al 3 -Cl 7 / 73. RY*( 1)Al 3 1.12 0.39 0.068 120. BD*( 1)Al 3 -Cl 7 / 74. RY*( 2)Al 3 2.87 0.37 0.108 120. BD*( 1)Al 3 -Cl 7 /109. RY*( 6)Cl 7 1.25 0.55 0.094 120. BD*( 1)Al 3 -Cl 7 /117. BD*( 1)Cl 1 -Al 3 2.08 0.08 0.037 120. BD*( 1)Al 3 -Cl 7 /118. BD*( 1)Cl 2 -Al 3 2.08 0.08 0.037 122. BD*( 1)Al 4 -Cl 6 / 82. RY*( 1)Al 4 1.24 0.42 0.069 122. BD*( 1)Al 4 -Cl 6 / 84. RY*( 3)Al 4 3.53 0.44 0.120 122. BD*( 1)Al 4 -Cl 6 / 89. RY*( 8)Al 4 0.50 0.20 0.033 122. BD*( 1)Al 4 -Cl 6 /100. RY*( 6)Cl 6 0.87 0.57 0.073 122. BD*( 1)Al 4 -Cl 6 /102. RY*( 8)Cl 6 0.87 0.68 0.080 122. BD*( 1)Al 4 -Cl 6 /119. BD*( 1)Al 3 -Cl 6 6.66 0.02 0.026 122. BD*( 1)Al 4 -Cl 6 /120. BD*( 1)Al 3 -Cl 7 0.91 0.02 0.009 122. BD*( 1)Al 4 -Cl 6 /121. BD*( 1)Al 4 -Br 5 2.74 0.07 0.037 122. BD*( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Br 8 2.74 0.07 0.037 123. BD*( 1)Al 4 -Cl 7 / 82. RY*( 1)Al 4 1.24 0.42 0.069 123. BD*( 1)Al 4 -Cl 7 / 84. RY*( 3)Al 4 3.53 0.44 0.120 123. BD*( 1)Al 4 -Cl 7 / 89. RY*( 8)Al 4 0.50 0.20 0.033 123. BD*( 1)Al 4 -Cl 7 /109. RY*( 6)Cl 7 0.87 0.57 0.073 123. BD*( 1)Al 4 -Cl 7 /111. RY*( 8)Cl 7 0.87 0.68 0.080 123. BD*( 1)Al 4 -Cl 7 /119. BD*( 1)Al 3 -Cl 6 0.91 0.02 0.009 123. BD*( 1)Al 4 -Cl 7 /120. BD*( 1)Al 3 -Cl 7 6.66 0.02 0.026 123. BD*( 1)Al 4 -Cl 7 /121. BD*( 1)Al 4 -Br 5 2.74 0.07 0.037 123. BD*( 1)Al 4 -Cl 7 /124. BD*( 1)Al 4 -Br 8 2.74 0.07 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 3 1.97725 -0.71423 119(g),120(g),118(g),75(g) 2. BD ( 1)Cl 2 -Al 3 1.97725 -0.71423 119(g),120(g),117(g),75(g) 3. BD ( 1)Al 3 -Cl 6 1.96758 -0.65979 120(g),123(v),117(g),118(g) 122(g),87(v),121(v),124(v) 82(v),89(v) 4. BD ( 1)Al 3 -Cl 7 1.96758 -0.65979 119(g),122(v),117(g),118(g) 123(g),87(v),121(v),124(v) 82(v),89(v) 5. BD ( 1)Al 4 -Br 5 1.96864 -0.55720 122(g),123(g),124(g) 6. BD ( 1)Al 4 -Cl 6 1.96846 -0.68644 123(g),120(v),121(g),124(g) 119(g),117(v),118(v),84(g) 79(v),78(v) 7. BD ( 1)Al 4 -Cl 7 1.96846 -0.68644 122(g),119(v),121(g),124(g) 120(g),117(v),118(v),84(g) 79(v),78(v) 8. BD ( 1)Al 4 -Br 8 1.96864 -0.55720 122(g),123(g),121(g) 9. CR ( 1)Cl 1 2.00000 -100.89672 10. CR ( 2)Cl 1 1.99977 -9.76944 75(v),77(v),73(v) 11. CR ( 3)Cl 1 1.99995 -7.22462 12. CR ( 4)Cl 1 1.99997 -7.22240 13. CR ( 5)Cl 1 1.99999 -7.22155 14. CR ( 1)Cl 2 2.00000 -100.89672 15. CR ( 2)Cl 2 1.99977 -9.76944 75(v),77(v),73(v) 16. CR ( 3)Cl 2 1.99995 -7.22462 17. CR ( 4)Cl 2 1.99997 -7.22240 18. CR ( 5)Cl 2 1.99999 -7.22155 19. CR ( 1)Al 3 2.00000 -55.60351 20. CR ( 2)Al 3 1.99933 -4.77351 122(v),123(v) 21. CR ( 3)Al 3 1.99996 -2.79706 22. CR ( 4)Al 3 1.99991 -2.80013 23. CR ( 5)Al 3 1.99991 -2.80204 24. CR ( 1)Al 4 2.00000 -55.61105 25. CR ( 2)Al 4 1.99953 -4.77150 119(v),120(v) 26. CR ( 3)Al 4 1.99996 -2.80093 27. CR ( 4)Al 4 1.99994 -2.80296 28. CR ( 5)Al 4 1.99992 -2.80442 29. CR ( 1)Cl 6 2.00000 -100.65212 30. CR ( 2)Cl 6 1.99979 -10.12808 84(v),74(v),82(v) 31. CR ( 3)Cl 6 1.99999 -7.27663 32. CR ( 4)Cl 6 1.99994 -7.28050 33. CR ( 5)Cl 6 1.99997 -7.27985 34. CR ( 1)Cl 7 2.00000 -100.65212 35. CR ( 2)Cl 7 1.99979 -10.12808 84(v),74(v),82(v) 36. CR ( 3)Cl 7 1.99999 -7.27663 37. CR ( 4)Cl 7 1.99994 -7.28050 38. CR ( 5)Cl 7 1.99997 -7.27985 39. LP ( 1)Cl 1 1.98544 -0.89274 75(v),118(v),77(v),73(v) 40. LP ( 2)Cl 1 1.93367 -0.34225 118(v),119(v),120(v),73(v) 75(v) 41. LP ( 3)Cl 1 1.92657 -0.34347 119(v),120(v),76(v),74(v) 42. LP ( 1)Cl 2 1.98544 -0.89274 75(v),117(v),77(v),73(v) 43. LP ( 2)Cl 2 1.93367 -0.34225 117(v),119(v),120(v),73(v) 75(v) 44. LP ( 3)Cl 2 1.92657 -0.34347 119(v),120(v),76(v),74(v) 45. LP ( 1)Br 5 1.97732 -0.62095 83(v),94(g),91(g),124(v) 86(v),82(v),121(g) 46. LP ( 2)Br 5 1.92510 -0.30978 124(v),122(v),123(v),82(v) 83(v),113(r),116(r) 47. LP ( 3)Br 5 1.91633 -0.31192 122(v),123(v),85(v),84(v) 48. LP ( 1)Cl 6 1.98226 -0.80940 84(v),74(v),82(v) 49. LP ( 2)Cl 6 1.95253 -0.39679 121(v),124(v),117(v),118(v) 83(v),91(r),113(r),94(r) 116(r) 50. LP ( 1)Cl 7 1.98226 -0.80940 84(v),74(v),82(v) 51. LP ( 2)Cl 7 1.95253 -0.39679 121(v),124(v),117(v),118(v) 83(v),91(r),113(r),94(r) 116(r) 52. LP ( 1)Br 8 1.97732 -0.62095 83(v),116(g),113(g),121(v) 86(v),82(v),124(g) 53. LP ( 2)Br 8 1.92510 -0.30978 121(v),122(v),123(v),82(v) 83(v),91(r),94(r) 54. LP ( 3)Br 8 1.91633 -0.31192 122(v),123(v),85(v),84(v) 55. RY*( 1)Cl 1 0.00022 0.81340 56. RY*( 2)Cl 1 0.00015 0.82235 57. RY*( 3)Cl 1 0.00013 0.58172 58. RY*( 4)Cl 1 0.00009 0.88623 59. RY*( 5)Cl 1 0.00008 0.51094 60. RY*( 6)Cl 1 0.00004 0.78369 61. RY*( 7)Cl 1 0.00001 0.85122 62. RY*( 8)Cl 1 0.00001 0.69527 63. RY*( 9)Cl 1 0.00000 0.84768 64. RY*( 1)Cl 2 0.00022 0.81340 65. RY*( 2)Cl 2 0.00015 0.82235 66. RY*( 3)Cl 2 0.00013 0.58172 67. RY*( 4)Cl 2 0.00009 0.88623 68. RY*( 5)Cl 2 0.00008 0.51094 69. RY*( 6)Cl 2 0.00004 0.78369 70. RY*( 7)Cl 2 0.00001 0.85122 71. RY*( 8)Cl 2 0.00001 0.69527 72. RY*( 9)Cl 2 0.00000 0.84768 73. RY*( 1)Al 3 0.02488 0.42631 74. RY*( 2)Al 3 0.02180 0.40380 75. RY*( 3)Al 3 0.01787 0.43241 76. RY*( 4)Al 3 0.00892 0.41546 77. RY*( 5)Al 3 0.00356 0.23760 78. RY*( 6)Al 3 0.00321 0.34422 79. RY*( 7)Al 3 0.00209 0.19520 80. RY*( 8)Al 3 0.00161 0.27738 81. RY*( 9)Al 3 0.00047 0.17764 82. RY*( 1)Al 4 0.02704 0.43630 83. RY*( 2)Al 4 0.02408 0.46840 84. RY*( 3)Al 4 0.02378 0.45661 85. RY*( 4)Al 4 0.00860 0.41641 86. RY*( 5)Al 4 0.00598 0.31159 87. RY*( 6)Al 4 0.00465 0.32997 88. RY*( 7)Al 4 0.00268 0.37570 89. RY*( 8)Al 4 0.00229 0.21907 90. RY*( 9)Al 4 0.00086 0.21865 91. RY*( 1)Br 5 0.00009 10.34105 92. RY*( 2)Br 5 0.00009 0.55149 93. RY*( 3)Br 5 0.00006 0.59406 94. RY*( 4)Br 5 0.00002 9.26253 95. RY*( 1)Cl 6 0.00069 0.75717 96. RY*( 2)Cl 6 0.00041 0.75446 97. RY*( 3)Cl 6 0.00031 0.78044 98. RY*( 4)Cl 6 0.00021 0.94704 99. RY*( 5)Cl 6 0.00017 0.81850 100. RY*( 6)Cl 6 0.00015 0.58449 101. RY*( 7)Cl 6 0.00011 0.51912 102. RY*( 8)Cl 6 0.00007 0.70296 103. RY*( 9)Cl 6 0.00003 0.70940 104. RY*( 1)Cl 7 0.00069 0.75717 105. RY*( 2)Cl 7 0.00041 0.75446 106. RY*( 3)Cl 7 0.00031 0.78044 107. RY*( 4)Cl 7 0.00021 0.94704 108. RY*( 5)Cl 7 0.00017 0.81850 109. RY*( 6)Cl 7 0.00015 0.58449 110. RY*( 7)Cl 7 0.00011 0.51912 111. RY*( 8)Cl 7 0.00007 0.70296 112. RY*( 9)Cl 7 0.00003 0.70940 113. RY*( 1)Br 8 0.00009 10.34107 114. RY*( 2)Br 8 0.00009 0.55149 115. RY*( 3)Br 8 0.00006 0.59406 116. RY*( 4)Br 8 0.00002 9.26251 117. BD*( 1)Cl 1 -Al 3 0.07091 0.11578 118. BD*( 1)Cl 2 -Al 3 0.07091 0.11578 119. BD*( 1)Al 3 -Cl 6 0.12375 0.03487 120(g),122(g),74(g),117(g) 118(g),100(g),73(g) 120. BD*( 1)Al 3 -Cl 7 0.12375 0.03487 119(g),123(g),74(g),117(g) 118(g),109(g),73(g) 121. BD*( 1)Al 4 -Br 5 0.08312 0.08857 122. BD*( 1)Al 4 -Cl 6 0.14711 0.01823 123(g),119(g),84(g),121(g) 124(g),82(g),102(g),100(g) 123. BD*( 1)Al 4 -Cl 7 0.14711 0.01823 122(g),120(g),84(g),121(g) 124(g),82(g),111(g),109(g) 124. BD*( 1)Al 4 -Br 8 0.08312 0.08857 ------------------------------- Total Lewis 162.95953 ( 99.3656%) Valence non-Lewis 0.84978 ( 0.5182%) Rydberg non-Lewis 0.19070 ( 0.1163%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-14-33-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\22-Nov-2012\0 \\# b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\al cl4br2 mo isomer 3\\0,1\Cl,0,-1.828137,-3.259819,0.\Cl,0,1.828129,-3.2 59825,0.\Al,0,-0.000002,-2.241575,0.\Al,0,0.000001,1.003346,0.\Br,0,-1 .98625,2.115675,0.\Cl,0,0.000001,-0.622534,1.627663\Cl,0,0.000001,-0.6 22534,-1.627663\Br,0,1.986254,2.11567,0.\\Version=EM64L-G09RevC.01\Sta te=1-A'\HF=-2352.4163288\RMSD=3.976e-09\Dipole=0.0000008,-0.0755258,0. \Quadrupole=-2.4352133,-3.8766067,6.31182,-0.0000072,0.,0.\PG=CS [SG(A l2Br2Cl2),X(Cl2)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 47.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 13:16:03 2012.