Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80587/Gau-5022.inp" -scrdir="/home/scan-user-1/run/80587/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5026. 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 17-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5445720.cx1b/rwf ----------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,116=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; ------------------------------- 2AlCl2Br Isomer 3 MO 17/10/2013 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73335 -0.00001 0. Al 1.73335 -0.00001 0. Br 0. 0.00008 1.78662 Br 0. -0.00004 -1.78662 Cl 2.75218 1.8288 -0.00006 Cl -2.75218 1.8288 -0.00006 Cl -2.75212 -1.82885 0.00006 Cl 2.75212 -1.82885 0.00006 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 -0.000006 -0.000003 2 13 0 1.733345 -0.000006 0.000002 3 35 0 0.000000 0.000084 1.786624 4 35 0 0.000001 -0.000036 -1.786624 5 17 0 2.752175 1.828800 -0.000065 6 17 0 -2.752176 1.828800 -0.000056 7 17 0 -2.752115 -1.828846 0.000058 8 17 0 2.752116 -1.828845 0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466692 0.000000 3 Br 2.489282 2.489277 0.000000 4 Br 2.489280 2.489281 3.573248 0.000000 5 Cl 4.844011 2.093453 3.756451 3.756449 0.000000 6 Cl 2.093453 4.844010 3.756448 3.756454 5.504351 7 Cl 2.093453 4.843967 3.756454 3.756450 6.608751 8 Cl 4.843969 2.093453 3.756450 3.756453 3.657645 6 7 8 6 Cl 0.000000 7 Cl 3.657646 0.000000 8 Cl 6.608752 5.504231 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733347 0.000006 0.000003 2 13 0 1.733345 0.000006 -0.000002 3 35 0 0.000000 -0.000084 -1.786624 4 35 0 0.000001 0.000036 1.786624 5 17 0 2.752175 -1.828800 0.000065 6 17 0 -2.752176 -1.828800 0.000056 7 17 0 -2.752115 1.828846 -0.000058 8 17 0 2.752116 1.828845 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201272 0.2991440 0.2929038 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0438002674 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630798 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -- -101.53735-101.53735-101.53734-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40315 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06245 -0.03017 0.01473 0.01664 Alpha virt. eigenvalues -- 0.02759 0.02921 0.04716 0.08945 0.11971 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41250 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48468 0.50128 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55992 0.57300 0.59707 0.60594 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62564 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68137 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27166 1.27696 19.05625 19.81321 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15905 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.72465 2 2S 0.00000 0.00005 -0.00003 0.00000 0.00796 3 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 4 2PY 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0.42107 8 3PY 0.51070 9 3PZ 0.34426 10 4S -0.02760 11 4PX 0.05898 12 4PY 0.03880 13 4PZ 0.04674 14 5D 0 0.03806 15 5D+1 0.07202 16 5D-1 0.04863 17 5D+2 0.08348 18 5D-2 0.08569 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83024 25 3PX 0.42108 26 3PY 0.51070 27 3PZ 0.34426 28 4S -0.02760 29 4PX 0.05898 30 4PY 0.03880 31 4PZ 0.04674 32 5D 0 0.03806 33 5D+1 0.07202 34 5D-1 0.04863 35 5D+2 0.08348 36 5D-2 0.08569 37 3 Br 1S 0.48298 38 2S 1.48987 39 3PX 0.88746 40 3PY 1.01216 41 3PZ 0.90872 42 4PX 0.69405 43 4PY 0.90880 44 4PZ 0.73983 45 4 Br 1S 0.48298 46 2S 1.48987 47 3PX 0.88746 48 3PY 1.01216 49 3PZ 0.90872 50 4PX 0.69405 51 4PY 0.90880 52 4PZ 0.73983 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99115 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40971 59 3PX 1.22964 60 3PY 1.15304 61 3PZ 1.25936 62 4S 0.52434 63 4PX 0.55400 64 4PY 0.43499 65 4PZ 0.63697 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00159 69 5D+2 0.00298 70 5D-2 0.00451 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99115 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22964 78 3PY 1.15304 79 3PZ 1.25936 80 4S 0.52434 81 4PX 0.55400 82 4PY 0.43499 83 4PZ 0.63697 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00159 87 5D+2 0.00298 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99115 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22964 96 3PY 1.15303 97 3PZ 1.25936 98 4S 0.52434 99 4PX 0.55400 100 4PY 0.43499 101 4PZ 0.63696 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00159 105 5D+2 0.00299 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99115 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22964 114 3PY 1.15303 115 3PZ 1.25936 116 4S 0.52434 117 4PX 0.55400 118 4PY 0.43499 119 4PZ 0.63697 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00159 123 5D+2 0.00299 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303530 -0.036940 0.213354 0.213355 -0.004221 0.412329 2 Al -0.036940 11.303530 0.213355 0.213354 0.412329 -0.004221 3 Br 0.213354 0.213355 6.815765 -0.047317 -0.017821 -0.017822 4 Br 0.213355 0.213354 -0.047317 6.815765 -0.017821 -0.017821 5 Cl -0.004221 0.412329 -0.017821 -0.017821 16.828096 0.000048 6 Cl 0.412329 -0.004221 -0.017822 -0.017821 0.000048 16.828095 7 Cl 0.412329 -0.004221 -0.017821 -0.017822 -0.000001 -0.017300 8 Cl -0.004221 0.412329 -0.017822 -0.017821 -0.017300 -0.000001 7 8 1 Al 0.412329 -0.004221 2 Al -0.004221 0.412329 3 Br -0.017821 -0.017822 4 Br -0.017822 -0.017821 5 Cl -0.000001 -0.017300 6 Cl -0.017300 -0.000001 7 Cl 16.828095 0.000048 8 Cl 0.000048 16.828096 Mulliken charges: 1 1 Al 0.490485 2 Al 0.490485 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183308 6 Cl -0.183307 7 Cl -0.183306 8 Cl -0.183307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490485 2 Al 0.490485 3 Br -0.123871 4 Br -0.123871 5 Cl -0.183308 6 Cl -0.183307 7 Cl -0.183306 8 Cl -0.183307 Electronic spatial extent (au): = 3338.3717 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= -115.7053 YY= -114.1690 ZZ= -104.1843 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3524 YY= -2.8162 ZZ= 7.1686 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0020 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.9898 YYYY= -1155.0032 ZZZZ= -708.5631 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0065 ZZZX= 0.0000 ZZZY= 0.0079 XXYY= -710.1498 XXZZ= -580.2803 YYZZ= -317.4753 XXYZ= 0.0043 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 7.500438002674D+02 E-N=-7.084762800668D+03 KE= 2.329846365688D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.537351 137.059457 2 O -101.537346 137.060153 3 O -101.537336 137.061525 4 O -101.537334 137.061845 5 O -56.159054 79.223571 6 O -56.159050 79.224091 7 O -9.471139 21.702454 8 O -9.471118 21.704658 9 O -9.471092 21.708179 10 O -9.471090 21.708681 11 O -7.230772 20.533610 12 O -7.230770 20.533985 13 O -7.230751 20.536790 14 O -7.230749 20.537084 15 O -7.226064 20.544119 16 O -7.226059 20.545022 17 O -7.226038 20.548592 18 O -7.226033 20.549277 19 O -7.225877 20.541848 20 O -7.225857 20.545282 21 O -7.225854 20.545770 22 O -7.225847 20.546886 23 O -4.248144 10.837578 24 O -4.248141 10.838486 25 O -2.802248 9.814960 26 O -2.802247 9.815632 27 O -2.801421 9.807233 28 O -2.801419 9.807358 29 O -2.799248 9.803325 30 O -2.799239 9.804500 31 O -0.854441 1.559032 32 O -0.842011 2.989409 33 O -0.831471 3.117400 34 O -0.831344 3.119793 35 O -0.830255 1.915939 36 O -0.823605 0.484333 37 O -0.493951 1.509513 38 O -0.484519 1.326043 39 O -0.430593 0.845228 40 O -0.425751 1.626632 41 O -0.418124 1.816171 42 O -0.405593 2.324972 43 O -0.403154 1.619491 44 O -0.380532 1.063784 45 O -0.370624 1.103963 46 O -0.369164 1.419364 47 O -0.358346 2.103428 48 O -0.356615 1.789687 49 O -0.354711 2.079874 50 O -0.349422 2.258490 51 O -0.346897 2.050469 52 O -0.342392 2.333971 53 O -0.337884 1.839025 54 O -0.334999 2.075220 55 V -0.068654 1.796115 56 V -0.062453 2.029875 57 V -0.030171 1.267124 58 V 0.014735 1.223628 59 V 0.016645 1.195649 60 V 0.027586 1.407210 61 V 0.029210 1.020343 62 V 0.047157 1.171107 63 V 0.089452 1.057011 64 V 0.119715 0.917100 65 V 0.135347 1.420097 66 V 0.149511 1.063232 67 V 0.162509 1.587365 68 V 0.179297 1.404658 69 V 0.181881 1.570922 70 V 0.214371 1.032243 71 V 0.320145 1.370967 72 V 0.328395 1.617182 73 V 0.329724 1.722274 74 V 0.338002 1.750313 75 V 0.340304 1.718014 76 V 0.341161 1.699367 77 V 0.347801 1.665474 78 V 0.412499 1.500045 79 V 0.431990 1.395427 80 V 0.434280 1.593109 81 V 0.435739 1.823128 82 V 0.450795 1.562176 83 V 0.455104 2.429730 84 V 0.461253 2.318199 85 V 0.484677 2.624925 86 V 0.501276 2.452792 87 V 0.506879 1.998362 88 V 0.539330 1.919939 89 V 0.551411 2.525457 90 V 0.559916 1.820058 91 V 0.573002 2.114239 92 V 0.597069 2.680631 93 V 0.605936 2.533051 94 V 0.610692 2.891995 95 V 0.618965 3.329200 96 V 0.625644 1.476096 97 V 0.628907 1.895646 98 V 0.640050 2.655864 99 V 0.674351 2.084619 100 V 0.681373 2.773690 101 V 0.684253 3.131756 102 V 0.795709 2.267738 103 V 0.849461 2.625239 104 V 0.850025 2.628190 105 V 0.850795 2.622900 106 V 0.852199 2.628868 107 V 0.853034 2.627886 108 V 0.854047 2.627598 109 V 0.855605 2.634161 110 V 0.865361 2.635084 111 V 0.893336 2.728964 112 V 0.902783 2.790300 113 V 0.917138 2.675265 114 V 0.926731 2.686240 115 V 0.949637 2.646655 116 V 0.953813 2.639074 117 V 0.989860 2.754168 118 V 1.019838 2.723096 119 V 1.204679 3.084689 120 V 1.212613 3.096355 121 V 1.271665 3.219600 122 V 1.276964 3.210033 123 V 19.056254 4.371955 124 V 19.813207 4.448642 Total kinetic energy from orbitals= 2.329846365688D+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: 2AlCl2Br Isomer 3 MO 17/10/2013 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 -55.58454 2 Al 1 S Cor( 2S) 1.99963 -4.78840 3 Al 1 S Val( 3S) 0.63826 -0.23637 4 Al 1 S Ryd( 4S) 0.00157 0.19030 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33048 -0.04497 7 Al 1 px Ryd( 4p) 0.00487 0.21852 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33162 -0.03524 10 Al 1 py Ryd( 4p) 0.00782 0.17622 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32325 -0.05251 13 Al 1 pz Ryd( 4p) 0.00532 0.18556 14 Al 1 dxy Ryd( 3d) 0.01346 0.63594 15 Al 1 dxz Ryd( 3d) 0.01189 0.54362 16 Al 1 dyz Ryd( 3d) 0.00952 0.45206 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53628 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51756 19 Al 2 S Cor( 1S) 2.00000 -55.58454 20 Al 2 S Cor( 2S) 1.99963 -4.78840 21 Al 2 S Val( 3S) 0.63826 -0.23637 22 Al 2 S Ryd( 4S) 0.00157 0.19030 23 Al 2 px Cor( 2p) 1.99994 -2.79873 24 Al 2 px Val( 3p) 0.33048 -0.04497 25 Al 2 px Ryd( 4p) 0.00487 0.21852 26 Al 2 py Cor( 2p) 1.99997 -2.79516 27 Al 2 py Val( 3p) 0.33162 -0.03524 28 Al 2 py Ryd( 4p) 0.00782 0.17622 29 Al 2 pz Cor( 2p) 1.99994 -2.80050 30 Al 2 pz Val( 3p) 0.32325 -0.05251 31 Al 2 pz Ryd( 4p) 0.00532 0.18556 32 Al 2 dxy Ryd( 3d) 0.01346 0.63594 33 Al 2 dxz Ryd( 3d) 0.01189 0.54362 34 Al 2 dyz Ryd( 3d) 0.00952 0.45206 35 Al 2 dx2y2 Ryd( 3d) 0.01492 0.53628 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51756 37 Br 3 S Val( 4S) 1.86913 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06348 39 Br 3 px Val( 4p) 1.71281 -0.36804 40 Br 3 px Ryd( 5p) 0.00009 0.65746 41 Br 3 py Val( 4p) 1.94912 -0.35543 42 Br 3 py Ryd( 5p) 0.00014 0.54970 43 Br 3 pz Val( 4p) 1.79453 -0.37435 44 Br 3 pz Ryd( 5p) 0.00024 0.60003 45 Br 4 S Val( 4S) 1.86913 -0.75353 46 Br 4 S Ryd( 5S) 0.00016 19.06348 47 Br 4 px Val( 4p) 1.71281 -0.36804 48 Br 4 px Ryd( 5p) 0.00009 0.65746 49 Br 4 py Val( 4p) 1.94912 -0.35543 50 Br 4 py Ryd( 5p) 0.00014 0.54970 51 Br 4 pz Val( 4p) 1.79453 -0.37435 52 Br 4 pz Ryd( 5p) 0.00024 0.60003 53 Cl 5 S Cor( 1S) 2.00000 -100.78221 54 Cl 5 S Cor( 2S) 1.99977 -9.87002 55 Cl 5 S Val( 3S) 1.88502 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65670 57 Cl 5 px Cor( 2p) 1.99997 -7.22321 58 Cl 5 px Val( 3p) 1.88010 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55111 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79017 -0.36882 62 Cl 5 py Ryd( 4p) 0.00118 0.49526 63 Cl 5 pz Cor( 2p) 1.99999 -7.22227 64 Cl 5 pz Val( 3p) 1.92216 -0.34248 65 Cl 5 pz Ryd( 4p) 0.00044 0.50600 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94166 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86385 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89920 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89003 71 Cl 6 S Cor( 1S) 2.00000 -100.78221 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88502 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65670 75 Cl 6 px Cor( 2p) 1.99997 -7.22321 76 Cl 6 px Val( 3p) 1.88010 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55111 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79017 -0.36882 80 Cl 6 py Ryd( 4p) 0.00118 0.49526 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92216 -0.34248 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94166 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89920 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89003 89 Cl 7 S Cor( 1S) 2.00000 -100.78221 90 Cl 7 S Cor( 2S) 1.99977 -9.87002 91 Cl 7 S Val( 3S) 1.88502 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65670 93 Cl 7 px Cor( 2p) 1.99997 -7.22321 94 Cl 7 px Val( 3p) 1.88010 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55111 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79016 -0.36883 98 Cl 7 py Ryd( 4p) 0.00118 0.49526 99 Cl 7 pz Cor( 2p) 1.99999 -7.22227 100 Cl 7 pz Val( 3p) 1.92216 -0.34248 101 Cl 7 pz Ryd( 4p) 0.00044 0.50600 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94165 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89921 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78221 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88502 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65670 111 Cl 8 px Cor( 2p) 1.99997 -7.22321 112 Cl 8 px Val( 3p) 1.88010 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55111 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79016 -0.36883 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92216 -0.34248 119 Cl 8 pz Ryd( 4p) 0.00044 0.50600 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94165 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86385 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89921 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89003 [ 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 1.30231 9.99947 1.62361 0.07461 11.69769 Al 2 1.30231 9.99947 1.62361 0.07461 11.69769 Br 3 -0.32621 28.00000 7.32558 0.00063 35.32621 Br 4 -0.32621 28.00000 7.32558 0.00063 35.32621 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80818 0.19415 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80818 ( 99.6004% of 48) Natural Minimal Basis 163.80585 ( 99.8816% of 164) Natural Rydberg Basis 0.19415 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.95513 1.04487 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95748 ( 97.828% of 48) ================== ============================ Total Lewis 162.95513 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86402 ( 0.527% of 164) Rydberg non-Lewis 0.18085 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04487 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 6 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 4. (1.97621) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 7. (1.97621) BD ( 1)Al 2 -Cl 5 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 2 -Cl 8 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 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 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)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 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97896) LP ( 1)Br 3 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6119 0.0008 40. (1.94912) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 41. (1.97896) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 0.6119 -0.0008 42. (1.94912) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 43. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4847 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4847 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4847 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92402) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 52. (1.98279) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93050) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4847 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.20( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 -0.1986 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3069 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3895 0.0000 0.8962 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5412 0.0000 0.0000 0.0000 0.8229 0.0000 0.0000 0.0000 0.0000 58. (0.00952) RY*( 4)Al 1 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 0.0000 1.0000 0.0000 -0.0001 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.34%)d10.43( 53.52%) 0.0000 0.0000 0.0186 0.2258 0.0000 -0.0213 0.6426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4639 0.5658 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 0.5427 0.0000 0.0000 0.0000 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3929 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.17%)p40.23( 47.16%)d44.07( 51.67%) 0.0000 0.0000 0.0108 0.1077 0.0000 -0.0664 -0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.7186 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0101 0.9660 0.0000 -0.0215 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 64. (0.02351) RY*( 1)Al 2 s( 0.35%)p42.21( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 0.1986 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3069 65. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3895 0.0000 0.8962 0.0000 0.0000 0.0000 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5412 0.0000 0.0000 0.0000 0.8229 0.0000 0.0000 0.0000 0.0000 67. (0.00952) RY*( 4)Al 2 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 0.0000 1.0000 0.0000 -0.0001 68. (0.00410) RY*( 5)Al 2 s( 5.13%)p 8.06( 41.34%)d10.43( 53.53%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0213 -0.6426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4639 0.5658 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 -0.5427 0.0000 0.0000 0.0000 0.0000 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3929 0.0000 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.17%)p40.23( 47.16%)d44.08( 51.66%) 0.0000 0.0000 0.0108 0.1077 0.0000 0.0664 0.6835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0145 0.7186 72. (0.00101) RY*( 9)Al 2 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0101 0.9660 0.0000 0.0215 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 73. (0.00026) RY*( 1)Br 3 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0001 -0.0016 0.8008 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 -0.0001 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.13%)p 0.56( 35.87%) 77. (0.00026) RY*( 1)Br 4 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8008 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.13%)p 0.56( 35.87%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 -0.0032 0.3359 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0227 -0.0332 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.07( 69.23%)d28.80( 29.73%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 -0.0038 0.2166 0.0000 0.0000 0.0000 -0.3274 0.0000 0.0000 0.4357 -0.0184 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3018 0.1055 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0310 0.0000 -0.0244 0.3304 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6711 -0.1690 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.04%)p18.03( 36.87%)d29.87( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.67( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.62( 5.39%)d80.12( 93.45%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 -0.0032 0.3359 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0227 -0.0332 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.07( 69.23%)d28.80( 29.73%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 -0.0038 0.2166 0.0000 0.0000 0.0000 0.3274 0.0000 0.0000 0.4357 -0.0184 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3018 0.1055 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0310 0.0000 0.0244 -0.3304 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6711 -0.1690 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.03( 36.87%)d29.87( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.67( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.12( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0227 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.07( 69.23%)d28.81( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 -0.3274 0.0000 0.0000 0.4357 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3018 -0.1055 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.54%)d99.99( 57.36%) 0.0000 0.0000 0.0001 0.0310 0.0000 0.0244 -0.3305 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 0.3079 0.0000 0.0000 -0.6710 -0.1690 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.03( 36.87%)d29.87( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.67( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.44%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0227 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.07( 69.23%)d28.81( 29.74%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 0.3274 0.0000 0.0000 0.4357 -0.0184 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3018 -0.1055 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.54%)d99.99( 57.36%) 0.0000 0.0000 0.0001 0.0310 0.0000 -0.0244 0.3305 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 -0.3079 0.0000 0.0000 -0.6710 -0.1690 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.03( 36.87%)d29.87( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.67( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.44%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.14( 93.45%) 117. (0.13523) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 118. (0.13523) BD*( 1)Al 1 -Br 4 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 119. (0.08078) BD*( 1)Al 1 -Cl 6 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 120. (0.08078) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 121. (0.13523) BD*( 1)Al 2 -Br 3 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 122. (0.13523) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5428 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 123. (0.08078) BD*( 1)Al 2 -Cl 5 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7246 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 124. (0.08078) BD*( 1)Al 2 -Cl 8 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 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 -Br 3 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 2. BD ( 1)Al 1 -Br 4 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 3. BD ( 1)Al 1 -Cl 6 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 4. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 5. BD ( 1)Al 2 -Br 3 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 6. BD ( 1)Al 2 -Br 4 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 7. BD ( 1)Al 2 -Cl 5 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 8. BD ( 1)Al 2 -Cl 8 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 39. LP ( 1)Br 3 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 295.9 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 29.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 244.1 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 151.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.9 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 64.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 331.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 118. BD*( 1)Al 1 -Br 4 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 121. BD*( 1)Al 2 -Br 3 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 122. BD*( 1)Al 2 -Br 4 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 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 -Br 3 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.07 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 8 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.07 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 6 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 8 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 7 /119. BD*( 1)Al 1 -Cl 6 0.85 0.83 0.024 5. BD ( 1)Al 2 -Br 3 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.07 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.07 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 1.84 0.64 0.031 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 8 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 69. RY*( 6)Al 2 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 8 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 68. RY*( 5)Al 2 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Cl 8 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 8 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 59. RY*( 5)Al 1 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.91 1.16 0.029 46. LP ( 1)Cl 6 /120. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.51 0.83 0.019 47. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 2.02 0.79 0.036 48. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /119. BD*( 1)Al 1 -Cl 6 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /119. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 68. RY*( 5)Al 2 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 69. RY*( 6)Al 2 0.91 1.16 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 2 -Cl 5 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 64. RY*( 1)Al 2 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 66. RY*( 3)Al 2 0.51 0.83 0.019 53. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 2 -Cl 5 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 65. RY*( 2)Al 2 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 67. RY*( 4)Al 2 2.02 0.79 0.036 54. LP ( 3)Cl 8 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96180 -0.53355 118(g),122(v),119(g),120(g) 121(g),68(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53355 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 6 1.97621 -0.73019 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 7 1.97621 -0.73018 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53355 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53355 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 5 1.97621 -0.73018 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 8 1.97621 -0.73018 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58454 10. CR ( 2)Al 1 1.99962 -4.78867 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 2 2.00000 -55.58454 15. CR ( 2)Al 2 1.99962 -4.78867 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79874 17. CR ( 4)Al 2 1.99997 -2.79516 18. CR ( 5)Al 2 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87112 66(v),64(v),69(v) 21. CR ( 3)Cl 5 1.99997 -7.22320 22. CR ( 4)Cl 5 1.99995 -7.22538 23. CR ( 5)Cl 5 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78224 25. CR ( 2)Cl 6 1.99977 -9.87112 57(v),55(v),60(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22538 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78224 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22538 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78224 35. CR ( 2)Cl 8 1.99977 -9.87112 66(v),64(v),69(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22538 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 3 1.97896 -0.60055 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94912 -0.35543 120(v),124(v),119(v),123(v) 41. LP ( 1)Br 4 1.97896 -0.60055 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94912 -0.35543 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98279 -0.89002 66(v),124(v),69(v),64(v) 68(v) 44. LP ( 2)Cl 5 1.93050 -0.34251 124(v),121(v),122(v),64(v) 66(v) 45. LP ( 3)Cl 5 1.92402 -0.34270 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 57(v),120(v),60(v),55(v) 59(v) 47. LP ( 2)Cl 6 1.93050 -0.34251 120(v),117(v),118(v),55(v) 57(v) 48. LP ( 3)Cl 6 1.92402 -0.34270 118(v),117(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98279 -0.89002 57(v),119(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93050 -0.34251 119(v),118(v),117(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92402 -0.34270 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89002 66(v),123(v),69(v),64(v) 68(v) 53. LP ( 2)Cl 8 1.93050 -0.34251 123(v),121(v),122(v),64(v) 66(v) 54. LP ( 3)Cl 8 1.92402 -0.34270 122(v),121(v),67(v),65(v) 55. RY*( 1)Al 1 0.02351 0.52744 56. RY*( 2)Al 1 0.02117 0.49669 57. RY*( 3)Al 1 0.01920 0.48801 58. RY*( 4)Al 1 0.00952 0.45206 59. RY*( 5)Al 1 0.00410 0.31778 60. RY*( 6)Al 1 0.00410 0.26752 61. RY*( 7)Al 1 0.00324 0.21693 62. RY*( 8)Al 1 0.00204 0.34895 63. RY*( 9)Al 1 0.00101 0.22493 64. RY*( 1)Al 2 0.02351 0.52744 65. RY*( 2)Al 2 0.02117 0.49669 66. RY*( 3)Al 2 0.01920 0.48801 67. RY*( 4)Al 2 0.00952 0.45206 68. RY*( 5)Al 2 0.00410 0.31778 69. RY*( 6)Al 2 0.00410 0.26752 70. RY*( 7)Al 2 0.00324 0.21693 71. RY*( 8)Al 2 0.00204 0.34895 72. RY*( 9)Al 2 0.00101 0.22493 73. RY*( 1)Br 3 0.00026 8.36190 74. RY*( 2)Br 3 0.00013 0.54970 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30316 77. RY*( 1)Br 4 0.00026 8.36190 78. RY*( 2)Br 4 0.00013 0.54970 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30316 81. RY*( 1)Cl 5 0.00044 0.82448 82. RY*( 2)Cl 5 0.00015 0.57990 83. RY*( 3)Cl 5 0.00015 0.56654 84. RY*( 4)Cl 5 0.00012 0.80640 85. RY*( 5)Cl 5 0.00009 0.80398 86. RY*( 6)Cl 5 0.00005 0.66005 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72482 89. RY*( 9)Cl 5 0.00001 0.83623 90. RY*( 1)Cl 6 0.00044 0.82448 91. RY*( 2)Cl 6 0.00015 0.57990 92. RY*( 3)Cl 6 0.00015 0.56654 93. RY*( 4)Cl 6 0.00012 0.80640 94. RY*( 5)Cl 6 0.00009 0.80398 95. RY*( 6)Cl 6 0.00005 0.66005 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72482 98. RY*( 9)Cl 6 0.00001 0.83623 99. RY*( 1)Cl 7 0.00044 0.82448 100. RY*( 2)Cl 7 0.00015 0.57990 101. RY*( 3)Cl 7 0.00015 0.56654 102. RY*( 4)Cl 7 0.00012 0.80639 103. RY*( 5)Cl 7 0.00009 0.80398 104. RY*( 6)Cl 7 0.00005 0.66005 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72482 107. RY*( 9)Cl 7 0.00001 0.83623 108. RY*( 1)Cl 8 0.00044 0.82448 109. RY*( 2)Cl 8 0.00015 0.57990 110. RY*( 3)Cl 8 0.00015 0.56654 111. RY*( 4)Cl 8 0.00012 0.80639 112. RY*( 5)Cl 8 0.00009 0.80398 113. RY*( 6)Cl 8 0.00005 0.66005 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72482 116. RY*( 9)Cl 8 0.00001 0.83623 117. BD*( 1)Al 1 -Br 3 0.13523 0.00157 122(v),118(g),121(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13523 0.00157 122(g),117(g),121(v),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 6 0.08078 0.10363 120. BD*( 1)Al 1 -Cl 7 0.08078 0.10363 121. BD*( 1)Al 2 -Br 3 0.13523 0.00157 118(v),122(g),117(g),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13523 0.00157 118(g),117(v),121(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 5 0.08078 0.10363 124. BD*( 1)Al 2 -Cl 8 0.08078 0.10363 ------------------------------- Total Lewis 162.95513 ( 99.3629%) Valence non-Lewis 0.86402 ( 0.5268%) Rydberg non-Lewis 0.18085 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-10-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-Oct-2013\0 \\# rb3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read\\2 AlCl2Br Isomer 3 MO 17/10/2013\\0,1\Al,0,-1.73334728,-0.00000587,-0.00 000256\Al,0,1.73334518,-0.00000585,0.00000199\Br,0,0.00000034,0.000084 33,1.78662358\Br,0,0.00000053,-0.00003626,-1.78662448\Cl,0,2.75217539, 1.82880035,-0.0000646\Cl,0,-2.75217591,1.82880036,-0.00005552\Cl,0,-2. 75211544,-1.82884565,0.00005764\Cl,0,2.75211579,-1.82884507,0.00006478 \\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.406308\RMSD=4.508e-09\Di pole=-0.00001,0.0000135,-0.0000017\Quadrupole=-3.2359016,-2.0937416,5. 3296432,-0.0000013,0.0000194,0.0002458\PG=C01 [X(Al2Br2Cl4)]\\@ The most important thing in communication is to hear what isn't being said. -- Peter F. Drucker Job cpu time: 0 days 0 hours 0 minutes 23.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 17 12:59:29 2013.