Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89170/Gau-5188.inp" -scrdir="/home/scan-user-1/run/89170/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5189. 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 4-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6635206.cx1b/rwf ----------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ----------------- Al2Br2Cl4_CN_4_mo ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.94573 1.31868 0. Al 0.94611 -1.31875 0. Cl 0.00047 0.00015 1.6271 Cl 0.00047 0.00015 -1.6271 Br -0.00131 -3.38671 0. Cl 3.02479 -1.06778 0. Cl -3.02429 1.06657 0. Br 0.00047 3.38717 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.945735 1.318678 0.000000 2 13 0 0.946106 -1.318747 0.000000 3 17 0 0.000471 0.000155 1.627095 4 17 0 0.000471 0.000155 -1.627095 5 35 0 -0.001308 -3.386712 0.000000 6 17 0 3.024785 -1.067776 0.000000 7 17 0 -3.024287 1.066569 0.000000 8 35 0 0.000471 3.387174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245778 0.000000 3 Cl 2.298096 2.298079 0.000000 4 Cl 2.298096 2.298079 3.254191 0.000000 5 Br 4.799233 2.274658 3.757434 3.757434 0.000000 6 Cl 4.632514 2.093776 3.596442 3.596442 3.812441 7 Cl 2.093786 4.631819 3.596364 3.596364 5.382389 8 Br 2.274638 4.799991 3.757570 3.757570 6.773886 6 7 8 6 Cl 0.000000 7 Cl 6.414570 0.000000 8 Br 5.384520 3.812396 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 13 0 -0.945735 1.318678 0.000000 2 13 0 0.946106 -1.318747 0.000000 3 17 0 0.000471 0.000155 1.627095 4 17 0 0.000471 0.000155 -1.627095 5 35 0 -0.001308 -3.386712 0.000000 6 17 0 3.024785 -1.067776 0.000000 7 17 0 -3.024287 1.066569 0.000000 8 35 0 0.000471 3.387174 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237471 0.2264001 0.1891277 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9467203939 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 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631605 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -- -101.59182-101.59179-101.53723-101.53722 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23062 -7.23061 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88775 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51125 -0.50844 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42999 -0.41232 -0.40894 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03208 0.01407 0.01983 Alpha virt. eigenvalues -- 0.02805 0.03042 0.05048 0.08434 0.11547 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15185 0.16969 0.18323 Alpha virt. eigenvalues -- 0.19606 0.27903 0.32942 0.33020 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35196 0.37260 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41238 0.43367 0.44139 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49367 0.52522 0.53266 0.53313 0.53585 Alpha virt. eigenvalues -- 0.54348 0.55204 0.55377 0.58853 0.61791 Alpha virt. eigenvalues -- 0.61939 0.63473 0.63955 0.64571 0.64676 Alpha virt. eigenvalues -- 0.67046 0.68872 0.74327 0.79837 0.80541 Alpha virt. eigenvalues -- 0.81854 0.84458 0.84682 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86737 0.89815 0.95095 0.95466 Alpha virt. eigenvalues -- 0.96895 0.97994 1.05159 1.06562 1.09205 Alpha virt. eigenvalues -- 1.14468 1.25523 1.25846 19.29804 19.40999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59182-101.59179-101.53723-101.53722 -56.16347 1 1 Al 1S -0.00001 0.00000 0.00000 0.00000 0.74071 2 2S 0.00005 0.00000 -0.00001 0.00003 0.00817 3 2PX 0.00002 0.00000 0.00001 0.00002 0.00002 4 2PY 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0.56285 48 4PY 0.50990 49 4PZ 0.47997 50 5D 0 0.00321 51 5D+1 0.00349 52 5D-1 0.00533 53 5D+2 0.00078 54 5D-2 0.00094 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99128 58 2PY 1.99067 59 2PZ 1.99077 60 3S 1.41451 61 3PX 1.26166 62 3PY 1.21375 63 3PZ 1.20453 64 4S 0.52861 65 4PX 0.56285 66 4PY 0.50990 67 4PZ 0.47997 68 5D 0 0.00321 69 5D+1 0.00349 70 5D-1 0.00533 71 5D+2 0.00078 72 5D-2 0.00094 73 5 Br 1S 0.48107 74 2S 1.47918 75 3PX 0.95341 76 3PY 0.84776 77 3PZ 0.96790 78 4PX 0.84892 79 4PY 0.65401 80 4PZ 0.91757 81 6 Cl 1S 1.99965 82 2S 1.99704 83 2PX 1.98992 84 2PY 1.99158 85 2PZ 1.99163 86 3S 1.40947 87 3PX 1.11636 88 3PY 1.26799 89 3PZ 1.25882 90 4S 0.52489 91 4PX 0.37498 92 4PY 0.61506 93 4PZ 0.63511 94 5D 0 0.00176 95 5D+1 0.00210 96 5D-1 0.00005 97 5D+2 0.00515 98 5D-2 0.00235 99 7 Cl 1S 1.99965 100 2S 1.99704 101 2PX 1.98992 102 2PY 1.99158 103 2PZ 1.99163 104 3S 1.40947 105 3PX 1.11638 106 3PY 1.26797 107 3PZ 1.25882 108 4S 0.52490 109 4PX 0.37501 110 4PY 0.61504 111 4PZ 0.63512 112 5D 0 0.00176 113 5D+1 0.00210 114 5D-1 0.00005 115 5D+2 0.00515 116 5D-2 0.00235 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.95349 120 3PY 0.84768 121 3PZ 0.96790 122 4PX 0.84905 123 4PY 0.65387 124 4PZ 0.91756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291221 -0.044287 0.199140 0.199140 -0.001684 -0.004648 2 Al -0.044287 11.291221 0.199151 0.199151 0.448378 0.419913 3 Cl 0.199140 0.199151 16.883898 -0.050069 -0.018015 -0.018500 4 Cl 0.199140 0.199151 -0.050069 16.883898 -0.018015 -0.018500 5 Br -0.001684 0.448378 -0.018015 -0.018015 6.756474 -0.017325 6 Cl -0.004648 0.419913 -0.018500 -0.018500 -0.017325 16.822975 7 Cl 0.419908 -0.004648 -0.018503 -0.018503 0.000002 -0.000003 8 Br 0.448396 -0.001690 -0.018009 -0.018009 -0.000003 0.000002 7 8 1 Al 0.419908 0.448396 2 Al -0.004648 -0.001690 3 Cl -0.018503 -0.018009 4 Cl -0.018503 -0.018009 5 Br 0.000002 -0.000003 6 Cl -0.000003 0.000002 7 Cl 16.823003 -0.017326 8 Br -0.017326 6.756424 Mulliken charges: 1 1 Al 0.492813 2 Al 0.492811 3 Cl -0.159093 4 Cl -0.159093 5 Br -0.149811 6 Cl -0.183915 7 Cl -0.183929 8 Br -0.149783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492813 2 Al 0.492811 3 Cl -0.159093 4 Cl -0.159093 5 Br -0.149811 6 Cl -0.183915 7 Cl -0.183929 8 Br -0.149783 Electronic spatial extent (au): = 2637.1114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0008 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8594 YY= -116.6768 ZZ= -102.9067 XY= 0.8497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3784 YY= -5.1958 ZZ= 8.5742 XY= 0.8497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0337 YYY= 0.0168 ZZZ= 0.0000 XYY= -0.0093 XXY= 0.0086 XXZ= 0.0000 XZZ= -0.0086 YZZ= 0.0055 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.8903 YYYY= -2782.7947 ZZZZ= -521.3039 XXXY= 371.2687 XXXZ= 0.0000 YYYX= 363.4728 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9239 XXZZ= -363.9931 YYZZ= -530.7538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.8016 N-N= 8.239467203939D+02 E-N=-7.231321652556D+03 KE= 2.329924643835D+03 Symmetry A' KE= 1.735906372170D+03 Symmetry A" KE= 5.940182716647D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591815 137.057719 2 O -101.591794 137.060765 3 O -101.537234 137.060222 4 O -101.537224 137.060866 5 O -56.163472 79.221818 6 O -56.163454 79.224129 7 O -9.527547 21.697822 8 O -9.527490 21.705345 9 O -9.470999 21.704296 10 O -9.470979 21.706618 11 O -7.285520 20.529857 12 O -7.285505 20.532897 13 O -7.284637 20.537377 14 O -7.284629 20.540016 15 O -7.281209 20.542520 16 O -7.281178 20.547697 17 O -7.230620 20.535365 18 O -7.230612 20.535413 19 O -7.225956 20.546560 20 O -7.225948 20.546697 21 O -7.225742 20.544290 22 O -7.225731 20.545375 23 O -4.251313 10.834701 24 O -4.251297 10.838061 25 O -2.805302 9.814133 26 O -2.805300 9.814083 27 O -2.804510 9.805532 28 O -2.804478 9.805807 29 O -2.802800 9.804093 30 O -2.802790 9.805566 31 O -0.910667 2.878588 32 O -0.887754 3.150220 33 O -0.837291 3.022787 34 O -0.835552 3.070317 35 O -0.780307 0.524464 36 O -0.779297 0.532358 37 O -0.511250 1.854146 38 O -0.508443 2.054091 39 O -0.463935 2.082232 40 O -0.433507 1.941611 41 O -0.429988 1.976191 42 O -0.412325 2.468941 43 O -0.408939 2.056336 44 O -0.401403 2.255178 45 O -0.388599 1.284260 46 O -0.371788 1.568389 47 O -0.356650 2.125378 48 O -0.352728 1.983295 49 O -0.349329 2.056080 50 O -0.348257 2.295485 51 O -0.325840 0.731536 52 O -0.320530 0.794612 53 O -0.320365 0.849988 54 O -0.318450 0.900198 55 V -0.063854 1.934833 56 V -0.047680 2.318942 57 V -0.032077 1.323952 58 V 0.014066 1.011589 59 V 0.019829 1.490126 60 V 0.028047 1.484111 61 V 0.030424 1.265637 62 V 0.050476 1.089819 63 V 0.084339 1.049028 64 V 0.115468 1.120979 65 V 0.132429 1.262404 66 V 0.146187 1.226970 67 V 0.151853 1.472722 68 V 0.169685 1.451364 69 V 0.183230 1.456624 70 V 0.196065 0.994381 71 V 0.279032 1.480173 72 V 0.329421 1.758253 73 V 0.330202 2.238323 74 V 0.332463 1.668349 75 V 0.336754 1.487587 76 V 0.351963 1.518352 77 V 0.372603 1.271996 78 V 0.374247 1.341129 79 V 0.378317 2.008597 80 V 0.412382 2.011480 81 V 0.433674 1.718588 82 V 0.441388 1.611814 83 V 0.474248 2.240757 84 V 0.478730 2.155407 85 V 0.493674 2.500938 86 V 0.525220 1.691201 87 V 0.532662 2.206908 88 V 0.533127 2.741789 89 V 0.535848 1.854573 90 V 0.543481 2.416468 91 V 0.552043 2.534566 92 V 0.553768 2.902084 93 V 0.588533 1.639763 94 V 0.617910 2.013814 95 V 0.619391 2.106030 96 V 0.634733 3.028002 97 V 0.639545 2.273077 98 V 0.645709 2.181939 99 V 0.646755 1.888143 100 V 0.670459 3.286413 101 V 0.688721 2.780992 102 V 0.743267 2.605233 103 V 0.798372 2.667683 104 V 0.805413 2.650486 105 V 0.818542 2.694854 106 V 0.844581 2.686044 107 V 0.846823 2.638030 108 V 0.848049 2.656956 109 V 0.854981 2.642714 110 V 0.856519 2.640605 111 V 0.867368 2.667546 112 V 0.898149 2.660174 113 V 0.950947 2.669311 114 V 0.954663 2.688937 115 V 0.968954 2.734395 116 V 0.979938 2.694678 117 V 1.051587 3.076356 118 V 1.065616 3.291865 119 V 1.092048 2.864132 120 V 1.144677 2.931151 121 V 1.255233 3.174454 122 V 1.258462 3.168075 123 V 19.298044 4.376329 124 V 19.409986 4.380315 Total kinetic energy from orbitals= 2.329924643835D+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: Al2Br2Cl4_CN_4_mo Storage needed: 46708 in NPA, 61958 in NBO (1703935600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60929 2 Al 1 S Cor( 2S) 1.99944 -4.77032 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18499 5 Al 1 px Cor( 2p) 1.99995 -2.79961 6 Al 1 px Val( 3p) 0.33246 -0.03381 7 Al 1 px Ryd( 4p) 0.00729 0.19246 8 Al 1 py Cor( 2p) 1.99994 -2.80112 9 Al 1 py Val( 3p) 0.34488 -0.01009 10 Al 1 py Ryd( 4p) 0.00794 0.21873 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29869 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01556 0.46802 15 Al 1 dxz Ryd( 3d) 0.00964 0.44093 16 Al 1 dyz Ryd( 3d) 0.00977 0.46637 17 Al 1 dx2y2 Ryd( 3d) 0.01394 0.51160 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46661 19 Al 2 S Cor( 1S) 2.00000 -55.60929 20 Al 2 S Cor( 2S) 1.99944 -4.77031 21 Al 2 S Val( 3S) 0.63383 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18505 23 Al 2 px Cor( 2p) 1.99995 -2.79961 24 Al 2 px Val( 3p) 0.33249 -0.03378 25 Al 2 px Ryd( 4p) 0.00729 0.19251 26 Al 2 py Cor( 2p) 1.99994 -2.80112 27 Al 2 py Val( 3p) 0.34486 -0.01013 28 Al 2 py Ryd( 4p) 0.00794 0.21865 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29869 -0.06805 31 Al 2 pz Ryd( 4p) 0.00415 0.14225 32 Al 2 dxy Ryd( 3d) 0.01556 0.46804 33 Al 2 dxz Ryd( 3d) 0.00964 0.44089 34 Al 2 dyz Ryd( 3d) 0.00977 0.46642 35 Al 2 dx2y2 Ryd( 3d) 0.01394 0.51158 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46661 37 Cl 3 S Cor( 1S) 2.00000 -100.72228 38 Cl 3 S Cor( 2S) 1.99979 -10.05686 39 Cl 3 S Val( 3S) 1.86629 -1.13329 40 Cl 3 S Ryd( 4S) 0.00066 0.70259 41 Cl 3 px Cor( 2p) 1.99997 -7.27793 42 Cl 3 px Val( 3p) 1.88938 -0.40334 43 Cl 3 px Ryd( 4p) 0.00014 0.55301 44 Cl 3 py Cor( 2p) 1.99995 -7.27926 45 Cl 3 py Val( 3p) 1.82642 -0.40904 46 Cl 3 py Ryd( 4p) 0.00014 0.59937 47 Cl 3 pz Cor( 2p) 1.99997 -7.27988 48 Cl 3 pz Val( 3p) 1.84086 -0.42392 49 Cl 3 pz Ryd( 4p) 0.00024 0.52245 50 Cl 3 dxy Ryd( 3d) 0.00045 0.85529 51 Cl 3 dxz Ryd( 3d) 0.00196 0.86076 52 Cl 3 dyz Ryd( 3d) 0.00271 0.90930 53 Cl 3 dx2y2 Ryd( 3d) 0.00031 0.81491 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83364 55 Cl 4 S Cor( 1S) 2.00000 -100.72228 56 Cl 4 S Cor( 2S) 1.99979 -10.05686 57 Cl 4 S Val( 3S) 1.86629 -1.13329 58 Cl 4 S Ryd( 4S) 0.00066 0.70259 59 Cl 4 px Cor( 2p) 1.99997 -7.27793 60 Cl 4 px Val( 3p) 1.88938 -0.40334 61 Cl 4 px Ryd( 4p) 0.00014 0.55301 62 Cl 4 py Cor( 2p) 1.99995 -7.27926 63 Cl 4 py Val( 3p) 1.82642 -0.40904 64 Cl 4 py Ryd( 4p) 0.00014 0.59937 65 Cl 4 pz Cor( 2p) 1.99997 -7.27988 66 Cl 4 pz Val( 3p) 1.84086 -0.42392 67 Cl 4 pz Ryd( 4p) 0.00024 0.52245 68 Cl 4 dxy Ryd( 3d) 0.00045 0.85529 69 Cl 4 dxz Ryd( 3d) 0.00196 0.86076 70 Cl 4 dyz Ryd( 3d) 0.00271 0.90930 71 Cl 4 dx2y2 Ryd( 3d) 0.00031 0.81491 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83364 73 Br 5 S Val( 4S) 1.89091 -0.71012 74 Br 5 S Ryd( 5S) 0.00002 19.04908 75 Br 5 px Val( 4p) 1.88341 -0.31408 76 Br 5 px Ryd( 5p) 0.00039 0.58033 77 Br 5 py Val( 4p) 1.70219 -0.32733 78 Br 5 py Ryd( 5p) 0.00084 0.59601 79 Br 5 pz Val( 4p) 1.91944 -0.31195 80 Br 5 pz Ryd( 5p) 0.00023 0.55459 81 Cl 6 S Cor( 1S) 2.00000 -100.87470 82 Cl 6 S Cor( 2S) 1.99977 -9.78044 83 Cl 6 S Val( 3S) 1.88588 -1.09762 84 Cl 6 S Ryd( 4S) 0.00018 0.68556 85 Cl 6 px Cor( 2p) 1.99994 -7.22624 86 Cl 6 px Val( 3p) 1.74347 -0.37611 87 Cl 6 px Ryd( 4p) 0.00122 0.49159 88 Cl 6 py Cor( 2p) 1.99998 -7.22191 89 Cl 6 py Val( 3p) 1.92770 -0.34172 90 Cl 6 py Ryd( 4p) 0.00035 0.55421 91 Cl 6 pz Cor( 2p) 1.99999 -7.22208 92 Cl 6 pz Val( 3p) 1.92294 -0.34332 93 Cl 6 pz Ryd( 4p) 0.00035 0.50878 94 Cl 6 dxy Ryd( 3d) 0.00141 0.89713 95 Cl 6 dxz Ryd( 3d) 0.00128 0.88573 96 Cl 6 dyz Ryd( 3d) 0.00003 0.85216 97 Cl 6 dx2y2 Ryd( 3d) 0.00248 1.00673 98 Cl 6 dz2 Ryd( 3d) 0.00084 0.90599 99 Cl 7 S Cor( 1S) 2.00000 -100.87471 100 Cl 7 S Cor( 2S) 1.99977 -9.78042 101 Cl 7 S Val( 3S) 1.88588 -1.09762 102 Cl 7 S Ryd( 4S) 0.00018 0.68558 103 Cl 7 px Cor( 2p) 1.99994 -7.22624 104 Cl 7 px Val( 3p) 1.74350 -0.37610 105 Cl 7 px Ryd( 4p) 0.00122 0.49161 106 Cl 7 py Cor( 2p) 1.99998 -7.22190 107 Cl 7 py Val( 3p) 1.92768 -0.34172 108 Cl 7 py Ryd( 4p) 0.00035 0.55417 109 Cl 7 pz Cor( 2p) 1.99999 -7.22208 110 Cl 7 pz Val( 3p) 1.92295 -0.34331 111 Cl 7 pz Ryd( 4p) 0.00035 0.50879 112 Cl 7 dxy Ryd( 3d) 0.00141 0.89720 113 Cl 7 dxz Ryd( 3d) 0.00128 0.88573 114 Cl 7 dyz Ryd( 3d) 0.00003 0.85217 115 Cl 7 dx2y2 Ryd( 3d) 0.00248 1.00667 116 Cl 7 dz2 Ryd( 3d) 0.00084 0.90600 117 Br 8 S Val( 4S) 1.89091 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04894 119 Br 8 px Val( 4p) 1.88353 -0.31408 120 Br 8 px Ryd( 5p) 0.00039 0.58035 121 Br 8 py Val( 4p) 1.70206 -0.32735 122 Br 8 py Ryd( 5p) 0.00084 0.59598 123 Br 8 pz Val( 4p) 1.91943 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55459 [ 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 1.31640 9.99924 1.60986 0.07450 11.68360 Al 2 1.31640 9.99924 1.60986 0.07450 11.68360 Cl 3 -0.43117 9.99969 7.42295 0.00853 17.43117 Cl 4 -0.43117 9.99969 7.42295 0.00853 17.43117 Br 5 -0.39742 28.00000 7.39594 0.00147 35.39742 Cl 6 -0.48782 9.99968 7.48000 0.00814 17.48782 Cl 7 -0.48782 9.99968 7.48000 0.00814 17.48782 Br 8 -0.39741 28.00000 7.39593 0.00147 35.39741 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18530 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81470 ( 99.8870% of 164) Natural Rydberg Basis 0.18530 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 8 [core]4S( 1.89)4p( 5.51) 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) 1.90 162.96710 1.03290 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96991 ( 97.854% of 48) ================== ============================ Total Lewis 162.96710 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84691 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03290 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3175 0.0081 0.0002 -0.4335 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0899 -0.1204 -0.0266 0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 -0.5214 0.0048 -0.0096 0.0179 -0.0253 -0.0034 0.0175 2. (1.96824) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3175 0.0081 0.0002 -0.4335 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0899 0.1204 -0.0266 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 0.5214 -0.0048 -0.0096 -0.0179 0.0253 -0.0034 0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 7 ( 17.32%) 0.4162*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0581 -0.0063 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.1391 -0.0702 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.8357 -0.0247 0.0000 0.0964 -0.0060 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0366 -0.0212 4. (1.96928) BD ( 1)Al 1 -Br 8 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.3059 -0.0243 -0.0001 -0.7622 -0.0547 0.0000 0.0000 0.0000 -0.1163 0.0000 0.0000 0.0861 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.3607 0.0122 0.8079 0.0217 0.0000 0.0000 5. (1.96825) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 0.0833 0.0898 -0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.4071 -0.0003 0.0000 0.5773 0.0005 0.0000 0.5214 -0.0048 0.0096 0.0179 -0.0253 0.0034 -0.0175 6. (1.96825) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 0.0833 -0.0898 0.1204 0.0267 -0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.4071 -0.0003 0.0000 0.5773 0.0005 0.0000 -0.5214 0.0048 0.0096 -0.0179 0.0253 0.0034 -0.0175 7. (1.96928) BD ( 1)Al 2 -Br 5 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.3063 -0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 -0.0860 -0.0674 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.3612 0.0122 0.8077 0.0217 0.0000 0.0000 8. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0576 -0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.1392 0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.8357 -0.0247 0.0000 0.0959 -0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0366 0.0212 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 11. (1.99995) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99994) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0006 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0001 16. (1.99995) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99994) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99998) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (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 34. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99994) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99998) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.6746 -0.0037 -0.0004 0.0000 0.0000 -0.0001 -0.0171 40. (1.95289) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8169 0.0047 0.0000 0.5763 0.0032 0.0000 -0.0002 0.0000 0.0000 -0.0189 -0.0132 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6746 0.0037 -0.0004 0.0000 0.0000 -0.0001 -0.0171 42. (1.95289) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8169 0.0047 0.0000 0.5763 0.0032 0.0000 0.0002 0.0000 0.0000 0.0189 0.0132 0.0000 0.0000 43. (1.97997) LP ( 1)Br 5 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.2113 -0.0009 -0.4152 -0.0017 0.0000 0.0000 44. (1.92815) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0207 0.0003 0.9082 -0.0080 -0.4180 0.0038 0.0000 0.0000 45. (1.91963) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 46. (1.98350) LP ( 1)Cl 6 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.5336 -0.0081 0.0000 0.0716 -0.0017 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0109 0.0066 47. (1.93150) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.1194 0.0014 0.0000 -0.9924 -0.0109 0.0000 0.0000 0.0000 0.0244 0.0000 0.0000 -0.0050 0.0004 48. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0249 -0.0028 0.0000 0.0000 49. (1.98350) LP ( 1)Cl 7 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.5336 0.0081 0.0000 -0.0719 0.0017 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0109 0.0066 50. (1.93150) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0086 -0.0007 0.0000 -0.1200 -0.0014 0.0000 0.9924 0.0109 0.0000 0.0000 0.0000 0.0243 0.0000 0.0000 -0.0050 0.0004 51. (1.92441) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0249 0.0028 0.0000 0.0000 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2111 0.0009 0.4153 0.0017 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.9084 0.0080 0.4175 -0.0038 0.0000 0.0000 54. (1.91962) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0216 0.0000 -0.1099 0.2057 0.0000 0.1658 -0.3492 0.0000 0.0000 0.0000 -0.8131 0.0000 0.0000 -0.2229 0.2897 56. (0.02302) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 0.0000 -0.5466 0.7090 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.63%)d99.99( 63.34%) 0.0000 0.0000 -0.0014 0.0160 0.0000 0.1464 -0.4761 0.0000 0.0961 -0.3301 0.0000 0.0000 0.0000 -0.1997 0.0000 0.0000 0.7699 -0.0284 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.70( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1093 0.0000 0.8152 0.5687 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.63( 64.84%)d17.23( 33.23%) 0.0000 0.0000 0.0071 0.1387 0.0000 -0.0292 -0.3979 0.0000 -0.0269 -0.6990 0.0000 0.0000 0.0000 0.3562 0.0000 0.0000 -0.4440 0.0913 60. (0.00311) RY*( 6)Al 1 s( 4.63%)p10.34( 47.92%)d10.24( 47.45%) 0.0000 0.0000 0.0173 0.2146 0.0000 0.0125 0.6243 0.0000 0.0110 -0.2985 0.0000 0.0000 0.0000 0.3596 0.0000 0.0000 0.3603 0.4641 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1431 0.3806 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.11%)p 3.07( 24.86%)d 8.27( 67.03%) 0.0000 0.0000 -0.0222 0.2839 0.0000 0.0352 0.3748 0.0000 -0.0436 -0.3240 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0000 0.0366 -0.8146 63. (0.00068) RY*( 9)Al 1 s( 85.30%)p 0.14( 12.35%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0293 -0.1980 0.0000 0.0207 0.2881 0.0000 0.0000 0.0000 -0.0891 0.0000 0.0000 -0.0338 0.1204 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0216 0.0000 0.1097 -0.2053 0.0000 -0.1659 0.3495 0.0000 0.0000 0.0000 -0.8130 0.0000 0.0000 -0.2235 0.2897 65. (0.02302) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 -0.5463 0.7093 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.63%)d99.99( 63.35%) 0.0000 0.0000 -0.0015 0.0159 0.0000 -0.1465 0.4763 0.0000 -0.0959 0.3297 0.0000 0.0000 0.0000 -0.2001 0.0000 0.0000 0.7698 -0.0285 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.20%)d82.63( 98.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1094 0.0000 0.8155 0.5684 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.93%)p33.59( 64.84%)d17.21( 33.23%) 0.0000 0.0000 0.0071 0.1388 0.0000 0.0292 0.3983 0.0000 0.0269 0.6987 0.0000 0.0000 0.0000 0.3566 0.0000 0.0000 -0.4436 0.0914 69. (0.00311) RY*( 6)Al 2 s( 4.63%)p10.36( 47.92%)d10.26( 47.46%) 0.0000 0.0000 0.0173 0.2144 0.0000 -0.0125 -0.6241 0.0000 -0.0110 0.2989 0.0000 0.0000 0.0000 0.3593 0.0000 0.0000 0.3606 0.4641 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1429 -0.3807 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.11%)p 3.07( 24.87%)d 8.27( 67.02%) 0.0000 0.0000 -0.0222 0.2839 0.0000 -0.0352 -0.3746 0.0000 0.0436 0.3243 0.0000 0.0000 0.0000 -0.0733 0.0000 0.0000 0.0366 -0.8146 72. (0.00068) RY*( 9)Al 2 s( 85.30%)p 0.14( 12.35%)d 0.03( 2.36%) 0.0000 0.0000 -0.0038 0.9236 0.0000 0.0293 0.1978 0.0000 -0.0207 -0.2882 0.0000 0.0000 0.0000 -0.0890 0.0000 0.0000 -0.0337 0.1204 73. (0.00040) RY*( 1)Cl 3 s( 0.32%)p27.81( 9.00%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2992 -0.3827 -0.0001 -0.0001 -0.2560 -0.8335 74. (0.00035) RY*( 2)Cl 3 s( 67.52%)p 0.22( 14.80%)d 0.26( 17.68%) 0.0000 0.0000 0.0005 0.8217 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0104 -0.3845 -0.0455 0.0000 -0.0003 0.4084 0.0893 75. (0.00026) RY*( 3)Cl 3 s( 10.72%)p 0.32( 3.42%)d 8.01( 85.86%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0073 -0.1848 0.3873 0.0000 0.0002 -0.8256 0.1642 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.41%)d 9.62( 90.59%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0236 0.1879 0.0000 0.0347 -0.2389 0.0000 0.0000 -0.0001 0.0000 -0.5124 0.8021 0.0001 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.75%)d 1.09( 52.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.4304 0.0000 0.0157 0.5403 0.0000 0.0000 -0.0001 0.0003 0.4616 0.5562 0.0006 -0.0004 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.43%)d 1.30( 56.57%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0187 0.4681 0.0000 0.0008 -0.4634 0.0000 0.0000 0.0001 0.0002 0.7212 0.2135 -0.0002 -0.0002 79. (0.00015) RY*( 7)Cl 3 s( 12.82%)p 2.89( 37.07%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0220 0.6085 -0.6355 0.0002 0.0003 -0.2572 0.1762 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 81. (0.00002) RY*( 9)Cl 3 s( 8.61%)p 4.16( 35.83%)d 6.45( 55.56%) 82. (0.00040) RY*( 1)Cl 4 s( 0.32%)p27.81( 9.00%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0569 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2992 -0.3827 0.0001 0.0001 -0.2560 -0.8335 83. (0.00035) RY*( 2)Cl 4 s( 67.52%)p 0.22( 14.80%)d 0.26( 17.68%) 0.0000 0.0000 0.0005 0.8217 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0104 0.3845 -0.0455 0.0000 0.0003 0.4084 0.0893 84. (0.00026) RY*( 3)Cl 4 s( 10.72%)p 0.32( 3.42%)d 8.01( 85.86%) 0.0000 0.0000 0.0003 0.3274 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0003 0.0000 -0.0073 0.1848 0.3873 0.0000 -0.0002 -0.8256 0.1642 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.41%)d 9.62( 90.59%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0236 0.1879 0.0000 0.0347 -0.2389 0.0000 0.0000 0.0001 0.0000 0.5124 -0.8021 0.0001 0.0000 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.75%)d 1.09( 52.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.4304 0.0000 -0.0157 -0.5403 0.0000 0.0000 -0.0001 -0.0003 0.4616 0.5562 -0.0006 0.0004 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.43%)d 1.30( 56.57%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0187 0.4681 0.0000 0.0008 -0.4634 0.0000 0.0000 -0.0001 0.0002 -0.7212 -0.2135 -0.0002 -0.0002 88. (0.00015) RY*( 7)Cl 4 s( 12.82%)p 2.89( 37.07%)d 3.91( 50.11%) 0.0000 0.0000 -0.0091 0.3579 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0220 -0.6085 -0.6355 -0.0002 -0.0003 -0.2572 0.1762 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 90. (0.00002) RY*( 9)Cl 4 s( 8.61%)p 4.16( 35.83%)d 6.45( 55.56%) 91. (0.00007) RY*( 1)Br 5 s( 13.32%)p 6.50( 86.68%) 92. (0.00005) RY*( 2)Br 5 s( 2.70%)p35.98( 97.30%) 93. (0.00004) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 94. (0.00001) RY*( 4)Br 5 s( 83.98%)p 0.19( 16.02%) 95. (0.00027) RY*( 1)Cl 6 s( 60.54%)p 0.15( 9.09%)d 0.50( 30.38%) 0.0000 0.0000 0.0013 0.7781 0.0000 -0.0042 -0.2625 0.0000 -0.0163 0.1472 0.0000 0.0000 0.0000 -0.5098 0.0000 0.0000 0.1785 0.1097 96. (0.00015) RY*( 2)Cl 6 s( 7.94%)p 2.81( 22.29%)d 8.79( 69.77%) 0.0000 0.0000 -0.0082 0.2816 0.0000 0.0274 -0.0512 0.0000 0.0116 0.4684 0.0000 0.0000 0.0000 0.6463 0.0000 0.0000 0.3828 -0.3654 97. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.01%)d 1.17( 53.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6783 0.0000 0.7277 0.1017 0.0000 0.0000 98. (0.00012) RY*( 4)Cl 6 s( 1.20%)p49.37( 59.31%)d32.87( 39.49%) 0.0000 0.0000 0.0100 0.1091 0.0000 -0.0385 -0.7492 0.0000 0.0083 -0.1737 0.0000 0.0000 0.0000 0.4016 0.0000 0.0000 -0.4270 0.2265 99. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.17%)d 0.99( 49.83%) 100. (0.00004) RY*( 6)Cl 6 s( 7.22%)p 9.96( 71.89%)d 2.90( 20.89%) 101. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 3.88%)d24.80( 96.12%) 102. (0.00000) RY*( 8)Cl 6 s( 1.51%)p 5.60( 8.48%)d59.48( 90.01%) 103. (0.00001) RY*( 9)Cl 6 s( 21.61%)p 1.35( 29.19%)d 2.28( 49.20%) 104. (0.00027) RY*( 1)Cl 7 s( 60.55%)p 0.15( 9.06%)d 0.50( 30.39%) 0.0000 0.0000 0.0013 0.7782 0.0000 0.0041 0.2623 0.0000 0.0163 -0.1467 0.0000 0.0000 0.0000 -0.5097 0.0000 0.0000 0.1792 0.1097 105. (0.00015) RY*( 2)Cl 7 s( 7.96%)p 2.80( 22.27%)d 8.77( 69.78%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0274 0.0513 0.0000 -0.0116 -0.4681 0.0000 0.0000 0.0000 0.6467 0.0000 0.0000 0.3822 -0.3654 106. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.03%)d 1.17( 53.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6784 0.0000 0.7275 0.1020 0.0000 0.0000 107. (0.00012) RY*( 4)Cl 7 s( 1.21%)p49.22( 59.32%)d32.75( 39.48%) 0.0000 0.0000 0.0100 0.1093 0.0000 0.0385 0.7493 0.0000 -0.0083 0.1739 0.0000 0.0000 0.0000 0.4010 0.0000 0.0000 -0.4273 0.2265 108. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 109. (0.00004) RY*( 6)Cl 7 s( 7.21%)p 9.98( 71.94%)d 2.89( 20.86%) 110. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 111. (0.00000) RY*( 8)Cl 7 s( 1.51%)p 5.62( 8.47%)d59.78( 90.02%) 112. (0.00001) RY*( 9)Cl 7 s( 21.59%)p 1.35( 29.19%)d 2.28( 49.21%) 113. (0.00007) RY*( 1)Br 8 s( 13.31%)p 6.51( 86.69%) 114. (0.00005) RY*( 2)Br 8 s( 2.68%)p36.27( 97.32%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.02%)p 0.19( 15.98%) 117. (0.13485) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3175 0.0081 0.0002 -0.4335 -0.0138 0.0002 0.6894 0.0461 -0.0833 0.0899 -0.1204 -0.0266 0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 -0.5214 0.0048 -0.0096 0.0179 -0.0253 -0.0034 0.0175 118. (0.13485) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.3175 0.0081 0.0002 -0.4335 -0.0138 -0.0002 -0.6894 -0.0461 -0.0833 -0.0899 0.1204 -0.0266 0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.4073 -0.0003 0.0000 0.5772 0.0005 0.0000 0.5214 -0.0048 -0.0096 -0.0179 0.0253 -0.0034 0.0175 119. (0.07896) BD*( 1)Al 1 -Cl 7 ( 82.68%) 0.9093*Al 1 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0581 -0.0063 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.1391 -0.0702 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.8357 -0.0247 0.0000 0.0964 -0.0060 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0366 -0.0212 120. (0.07480) BD*( 1)Al 1 -Br 8 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.3059 -0.0243 -0.0001 -0.7622 -0.0547 0.0000 0.0000 0.0000 -0.1163 0.0000 0.0000 0.0861 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.3607 0.0122 0.8079 0.0217 0.0000 0.0000 121. (0.13485) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 -0.0002 -0.6894 -0.0461 0.0833 0.0898 -0.1204 0.0267 -0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.4071 -0.0003 0.0000 0.5773 0.0005 0.0000 0.5214 -0.0048 0.0096 0.0179 -0.0253 0.0034 -0.0175 122. (0.13485) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.3173 0.0080 0.0002 -0.4336 -0.0138 0.0002 0.6894 0.0461 0.0833 -0.0898 0.1204 0.0267 -0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.4071 -0.0003 0.0000 0.5773 0.0005 0.0000 -0.5214 0.0048 0.0096 -0.0179 0.0253 0.0034 -0.0175 123. (0.07480) BD*( 1)Al 2 -Br 5 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.3063 -0.0243 -0.0001 -0.7620 -0.0547 0.0000 0.0000 0.0000 0.1164 0.0000 0.0000 -0.0860 -0.0674 ( 21.10%) -0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.3612 0.0122 0.8077 0.0217 0.0000 0.0000 124. (0.07895) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 -0.0001 -0.8174 -0.0505 0.0000 -0.0576 -0.0063 0.0000 0.0000 0.0000 -0.0450 0.0000 0.0000 -0.1392 0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.8357 -0.0247 0.0000 0.0959 -0.0059 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 -0.0366 0.0212 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 305.7 36.9 306.1 8.0 126.2 125.2 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 305.7 143.1 306.1 8.0 53.8 125.2 8.9 3. BD ( 1)Al 1 -Cl 7 90.0 186.9 90.0 184.2 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 65.4 90.0 68.0 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 125.6 36.9 126.0 8.0 126.2 305.2 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 125.6 143.1 126.0 8.0 53.8 305.2 8.9 7. BD ( 1)Al 2 -Br 5 90.0 245.4 90.0 248.0 2.6 -- -- -- 8. BD ( 1)Al 2 -Cl 6 90.0 6.9 90.0 4.2 2.7 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 35.2 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 35.2 -- -- -- -- 44. LP ( 2)Br 5 -- -- 90.0 335.3 -- -- -- -- 45. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 7.6 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 276.9 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 187.6 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 96.9 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 155.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 305.7 36.9 306.1 8.0 126.2 125.2 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 305.7 143.1 306.1 8.0 53.8 125.2 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 125.6 36.9 126.0 8.0 126.2 305.2 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 125.6 143.1 126.0 8.0 53.8 305.2 8.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.87 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.32 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Br 5 0.81 0.79 0.023 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.87 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.32 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Br 5 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Br 8 0.92 0.84 0.025 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 7 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.32 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.87 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Br 5 1.23 0.79 0.028 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.32 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.87 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 5 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 7. BD ( 1)Al 2 -Br 5 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 7. BD ( 1)Al 2 -Br 5 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 7. BD ( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 8. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 8. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 8. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Br 5 0.92 0.84 0.025 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.066 30. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 30. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 35. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.54 10.17 0.066 35. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 2.00 10.16 0.128 35. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Br 5 3.14 0.51 0.036 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 7 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Br 5 3.14 0.51 0.036 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 43. LP ( 1)Br 5 / 64. RY*( 1)Al 2 0.59 1.01 0.022 43. LP ( 1)Br 5 / 66. RY*( 3)Al 2 1.42 1.00 0.034 43. LP ( 1)Br 5 / 68. RY*( 5)Al 2 1.51 0.97 0.034 43. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.33 0.048 43. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.34 0.106 43. LP ( 1)Br 5 /124. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 44. LP ( 2)Br 5 / 64. RY*( 1)Al 2 1.56 0.70 0.030 44. LP ( 2)Br 5 / 69. RY*( 6)Al 2 0.56 0.59 0.017 44. LP ( 2)Br 5 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 44. LP ( 2)Br 5 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 44. LP ( 2)Br 5 /124. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 45. LP ( 3)Br 5 / 65. RY*( 2)Al 2 0.97 0.70 0.024 45. LP ( 3)Br 5 / 67. RY*( 4)Al 2 1.25 0.71 0.027 45. LP ( 3)Br 5 /121. BD*( 1)Al 2 -Cl 3 5.95 0.34 0.041 45. LP ( 3)Br 5 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Br 5 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.71 0.72 0.020 47. LP ( 2)Cl 6 / 91. RY*( 1)Br 5 0.65 4.05 0.047 47. LP ( 2)Cl 6 / 94. RY*( 4)Br 5 0.82 16.05 0.104 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Br 5 7.38 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.50 1.26 0.050 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.92 1.17 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Br 8 1.23 1.00 0.032 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.50 0.73 0.038 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.72 0.72 0.020 50. LP ( 2)Cl 7 /113. RY*( 1)Br 8 0.65 4.04 0.047 50. LP ( 2)Cl 7 /116. RY*( 4)Br 8 0.82 16.06 0.104 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Br 8 7.38 0.45 0.052 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.92 0.75 0.034 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.59 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.42 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.33 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /119. BD*( 1)Al 1 -Cl 7 0.90 0.73 0.023 53. LP ( 2)Br 8 / 55. RY*( 1)Al 1 1.56 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.56 0.59 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 7 6.03 0.42 0.045 54. LP ( 3)Br 8 / 56. RY*( 2)Al 1 0.97 0.70 0.024 54. LP ( 3)Br 8 / 58. RY*( 4)Al 1 1.25 0.71 0.027 54. LP ( 3)Br 8 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.19 0.37 0.108 118. BD*( 1)Al 1 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 7 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.19 0.37 0.108 121. BD*( 1)Al 2 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Br 5 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Br 5 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96824 -0.67356 118(g),122(v),120(g),119(g) 121(g),123(v),56(g),70(v) 124(v) 2. BD ( 1)Al 1 -Cl 4 1.96824 -0.67356 117(g),121(v),120(g),119(g) 122(g),123(v),56(g),70(v) 124(v) 3. BD ( 1)Al 1 -Cl 7 1.97671 -0.72693 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 8 1.96928 -0.55258 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96825 -0.67356 122(g),118(v),123(g),124(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96825 -0.67356 121(g),117(v),123(g),124(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Br 5 1.96928 -0.55257 121(g),122(g),124(g) 8. BD ( 1)Al 2 -Cl 6 1.97671 -0.72695 121(g),122(g),123(g),66(g) 9. CR ( 1)Al 1 2.00000 -55.60929 10. CR ( 2)Al 1 1.99943 -4.77072 121(v),122(v) 11. CR ( 3)Al 1 1.99995 -2.79962 12. CR ( 4)Al 1 1.99994 -2.80113 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60929 15. CR ( 2)Al 2 1.99943 -4.77071 117(v),118(v) 16. CR ( 3)Al 2 1.99995 -2.79961 17. CR ( 4)Al 2 1.99994 -2.80113 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72231 20. CR ( 2)Cl 3 1.99979 -10.05796 56(v),65(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99997 -7.27794 22. CR ( 4)Cl 3 1.99995 -7.27926 23. CR ( 5)Cl 3 1.99997 -7.27988 24. CR ( 1)Cl 4 2.00000 -100.72231 25. CR ( 2)Cl 4 1.99979 -10.05796 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99997 -7.27794 27. CR ( 4)Cl 4 1.99995 -7.27926 28. CR ( 5)Cl 4 1.99997 -7.27988 29. CR ( 1)Cl 6 2.00000 -100.87473 30. CR ( 2)Cl 6 1.99977 -9.78153 66(v),69(v),64(v) 31. CR ( 3)Cl 6 1.99994 -7.22621 32. CR ( 4)Cl 6 1.99998 -7.22191 33. CR ( 5)Cl 6 1.99999 -7.22208 34. CR ( 1)Cl 7 2.00000 -100.87474 35. CR ( 2)Cl 7 1.99977 -9.78151 57(v),60(v),55(v) 36. CR ( 3)Cl 7 1.99994 -7.22620 37. CR ( 4)Cl 7 1.99998 -7.22191 38. CR ( 5)Cl 7 1.99999 -7.22207 39. LP ( 1)Cl 3 1.98242 -0.80887 56(v),65(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95289 -0.39714 123(v),120(v),119(v),124(v) 41. LP ( 1)Cl 4 1.98242 -0.80887 56(v),65(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95289 -0.39714 123(v),120(v),119(v),124(v) 43. LP ( 1)Br 5 1.97997 -0.62594 68(v),66(v),124(v),94(g) 91(g),64(v) 44. LP ( 2)Br 5 1.92815 -0.31076 124(v),121(v),122(v),64(v) 69(v) 45. LP ( 3)Br 5 1.91963 -0.31208 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98350 -0.89061 66(v),123(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93150 -0.34147 123(v),121(v),122(v),64(v) 94(r),66(v),91(r) 48. LP ( 3)Cl 6 1.92441 -0.34352 121(v),122(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98350 -0.89061 57(v),120(v),60(v),55(v) 50. LP ( 2)Cl 7 1.93150 -0.34147 120(v),117(v),118(v),55(v) 116(r),57(v),113(r) 51. LP ( 3)Cl 7 1.92441 -0.34352 117(v),118(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62595 59(v),57(v),119(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92815 -0.31076 119(v),117(v),118(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91962 -0.31209 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38569 56. RY*( 2)Al 1 0.02302 0.39092 57. RY*( 3)Al 1 0.02014 0.37423 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34093 60. RY*( 6)Al 1 0.00311 0.28371 61. RY*( 7)Al 1 0.00206 0.20990 62. RY*( 8)Al 1 0.00187 0.36985 63. RY*( 9)Al 1 0.00068 0.19475 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02302 0.39092 66. RY*( 3)Al 2 0.02014 0.37425 67. RY*( 4)Al 2 0.00828 0.40267 68. RY*( 5)Al 2 0.00520 0.34092 69. RY*( 6)Al 2 0.00311 0.28374 70. RY*( 7)Al 2 0.00206 0.20990 71. RY*( 8)Al 2 0.00187 0.36983 72. RY*( 9)Al 2 0.00068 0.19477 73. RY*( 1)Cl 3 0.00040 0.75260 74. RY*( 2)Cl 3 0.00035 0.76783 75. RY*( 3)Cl 3 0.00026 0.80489 76. RY*( 4)Cl 3 0.00026 1.03291 77. RY*( 5)Cl 3 0.00018 0.69442 78. RY*( 6)Cl 3 0.00014 0.67253 79. RY*( 7)Cl 3 0.00015 0.63304 80. RY*( 8)Cl 3 0.00005 0.52125 81. RY*( 9)Cl 3 0.00002 0.77082 82. RY*( 1)Cl 4 0.00040 0.75260 83. RY*( 2)Cl 4 0.00035 0.76783 84. RY*( 3)Cl 4 0.00026 0.80489 85. RY*( 4)Cl 4 0.00026 1.03291 86. RY*( 5)Cl 4 0.00018 0.69442 87. RY*( 6)Cl 4 0.00014 0.67253 88. RY*( 7)Cl 4 0.00015 0.63304 89. RY*( 8)Cl 4 0.00005 0.52125 90. RY*( 9)Cl 4 0.00002 0.77082 91. RY*( 1)Br 5 0.00007 3.70481 92. RY*( 2)Br 5 0.00005 0.80520 93. RY*( 3)Br 5 0.00004 0.55473 94. RY*( 4)Br 5 0.00001 15.71234 95. RY*( 1)Cl 6 0.00027 0.79687 96. RY*( 2)Cl 6 0.00015 0.89362 97. RY*( 3)Cl 6 0.00011 0.64779 98. RY*( 4)Cl 6 0.00012 0.57393 99. RY*( 5)Cl 6 0.00007 0.75558 100. RY*( 6)Cl 6 0.00004 0.71840 101. RY*( 7)Cl 6 0.00001 0.84349 102. RY*( 8)Cl 6 0.00000 0.82304 103. RY*( 9)Cl 6 0.00001 0.73273 104. RY*( 1)Cl 7 0.00027 0.79690 105. RY*( 2)Cl 7 0.00015 0.89372 106. RY*( 3)Cl 7 0.00011 0.64772 107. RY*( 4)Cl 7 0.00012 0.57388 108. RY*( 5)Cl 7 0.00007 0.75566 109. RY*( 6)Cl 7 0.00004 0.71814 110. RY*( 7)Cl 7 0.00001 0.84351 111. RY*( 8)Cl 7 0.00000 0.82311 112. RY*( 9)Cl 7 0.00001 0.73288 113. RY*( 1)Br 8 0.00007 3.70092 114. RY*( 2)Br 8 0.00005 0.80193 115. RY*( 3)Br 8 0.00004 0.55472 116. RY*( 4)Br 8 0.00001 15.71938 117. BD*( 1)Al 1 -Cl 3 0.13485 0.02587 118(g),121(g),122(v),56(g) 120(g),119(g),55(g),76(g) 118. BD*( 1)Al 1 -Cl 4 0.13485 0.02587 117(g),122(g),121(v),56(g) 120(g),119(g),55(g),85(g) 119. BD*( 1)Al 1 -Cl 7 0.07896 0.10883 120. BD*( 1)Al 1 -Br 8 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13485 0.02587 122(g),117(g),118(v),65(g) 123(g),124(g),64(g),76(g) 122. BD*( 1)Al 2 -Cl 4 0.13485 0.02587 121(g),118(g),117(v),65(g) 123(g),124(g),64(g),85(g) 123. BD*( 1)Al 2 -Br 5 0.07480 0.11261 124. BD*( 1)Al 2 -Cl 6 0.07895 0.10883 ------------------------------- Total Lewis 162.96710 ( 99.3702%) Valence non-Lewis 0.84691 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-29-9-3\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2014\0\ \# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\Al 2Br2Cl4_CN_4_mo\\0,1\Al,0,-0.94573459,1.31867797,0.\Al,0,0.94610579,-1 .31874737,0.\Cl,0,0.00047058,0.00015495,1.62709537\Cl,0,0.00047058,0.0 0015495,-1.62709537\Br,0,-0.00130782,-3.38671221,0.\Cl,0,3.02478547,-1 .06777567,0.\Cl,0,-3.02428676,1.06656898,0.\Br,0,0.00047058,3.38717357 ,0.\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.416316\RMSD=6.360e-0 9\Dipole=0.0004165,0.0003109,0.\Quadrupole=-2.5117434,-3.8629813,6.374 7247,0.6317174,0.,0.\PG=CS [SG(Al2Br2Cl2),X(Cl2)]\\@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 4 14:42:18 2014.