Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86458/Gau-5056.inp" -scrdir="/home/scan-user-1/run/86458/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5057. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343818.cx1b/rwf ----------------------------------------------------------------- # rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput ----------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------ Al2Cl4Br2_5_Gen_MO ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.4412 -0.06337 1.87173 Cl 0.14376 1.49382 -0.08349 Cl 0.17599 -1.75612 0.07778 Cl 2.76095 -0.19893 -1.87745 Br -2.62135 -0.25474 -1.93199 Br 2.9411 -0.00756 1.92628 Al -1.46295 -0.14596 0.02256 Al 1.7827 -0.11634 -0.02827 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.441198 -0.063366 1.871733 2 17 0 0.143764 1.493824 -0.083493 3 17 0 0.175988 -1.756118 0.077780 4 17 0 2.760950 -0.198928 -1.877446 5 35 0 -2.621350 -0.254738 -1.931994 6 35 0 2.941102 -0.007556 1.926282 7 13 0 -1.462952 -0.145955 0.022558 8 13 0 1.782704 -0.116338 -0.028271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.595800 0.000000 3 Cl 3.596295 3.254100 0.000000 4 Cl 6.413818 3.596295 3.595800 0.000000 5 Br 3.812797 3.757696 3.757451 5.382866 0.000000 6 Br 5.382866 3.757450 3.757697 3.812797 6.774088 7 Al 2.093618 2.298186 2.298216 4.631865 2.274641 8 Al 4.631865 2.298216 2.298187 2.093618 4.799897 6 7 8 6 Br 0.000000 7 Al 4.799897 0.000000 8 Al 2.274641 3.246190 0.000000 Stoichiometry Al2Br2Cl4 Framework group CI[X(Al2Br2Cl4)] Deg. of freedom 9 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.601074 0.067781 1.874590 2 17 0 -0.016112 1.624971 -0.080636 3 17 0 0.016112 -1.624971 0.080636 4 17 0 2.601074 -0.067781 -1.874590 5 35 0 -2.781226 -0.123591 -1.929138 6 35 0 2.781226 0.123591 1.929138 7 13 0 -1.622828 -0.014809 0.025414 8 13 0 1.622828 0.014809 -0.025414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237448 0.2264050 0.1891294 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 8 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 **** There are 65 symmetry adapted cartesian basis functions of AG symmetry. There are 65 symmetry adapted cartesian basis functions of AU symmetry. There are 62 symmetry adapted basis functions of AG symmetry. There are 62 symmetry adapted basis functions of AU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9628928262 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.97D-03 NBF= 62 62 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 62 62 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=45143492. 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) = -2352.41629239 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59177-101.59175-101.53724-101.53723 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52750 -9.52744 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28459 -7.28458 -7.28116 Alpha occ. eigenvalues -- -7.28113 -7.23063 -7.23063 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22574 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80528 -2.80449 -2.80446 -2.80278 -2.80277 Alpha occ. eigenvalues -- -0.91061 -0.88770 -0.83731 -0.83557 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50839 -0.46389 -0.43348 Alpha occ. eigenvalues -- -0.42999 -0.41226 -0.40893 -0.40136 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35274 -0.34934 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04765 -0.03209 0.01402 0.01982 Alpha virt. eigenvalues -- 0.02802 0.03048 0.05057 0.08433 0.11549 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15187 0.16966 0.18326 Alpha virt. eigenvalues -- 0.19610 0.27905 0.32941 0.33022 0.33246 Alpha virt. eigenvalues -- 0.33677 0.35199 0.37258 0.37427 0.37835 Alpha virt. eigenvalues -- 0.41238 0.43368 0.44137 0.47420 0.47870 Alpha virt. eigenvalues -- 0.49369 0.52521 0.53262 0.53315 0.53587 Alpha virt. eigenvalues -- 0.54349 0.55210 0.55376 0.58847 0.61787 Alpha virt. eigenvalues -- 0.61934 0.63479 0.63955 0.64564 0.64670 Alpha virt. eigenvalues -- 0.67056 0.68879 0.74329 0.79842 0.80544 Alpha virt. eigenvalues -- 0.81859 0.84461 0.84681 0.84805 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86736 0.89816 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96902 0.97998 1.05160 1.06559 1.09202 Alpha virt. eigenvalues -- 1.14465 1.25532 1.25854 19.29800 19.40994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.59177-101.59175-101.53724-101.53723 -56.16346 1 1 Cl 1S 0.00012 0.00000 0.70461 0.70461 0.00000 2 2S -0.00001 0.00000 0.00898 0.00898 -0.00005 3 2PX 0.00001 0.00000 0.00003 0.00003 -0.00001 4 2PY 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0.00000 0.00033 0.00524 114 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00020 0.00000 0.00000 0.00319 -0.00630 117 4PX 0.00015 0.00000 0.00000 0.00338 -0.00408 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 -0.00001 -0.00002 0.00003 120 5D 0 0.00000 0.00000 0.00000 -0.00007 0.00022 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 -0.00001 0.00000 0.00000 0.00072 0.00195 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3PY 0.13724 97 3PZ 0.00000 0.27451 98 4S 0.00000 0.00000 0.04267 99 4PX 0.00000 0.00000 0.00000 0.05053 100 4PY 0.00991 0.00000 0.00000 0.00000 0.02009 101 4PZ 0.00000 -0.01908 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00004 0.00014 0.00000 109 2PX 0.00000 0.00000 0.00020 0.00015 0.00000 110 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00319 0.00338 0.00000 113 3PX 0.00000 0.00000 -0.00630 -0.00408 0.00000 114 3PY -0.00098 0.00000 0.00000 0.00000 -0.00039 115 3PZ 0.00000 -0.00001 0.00004 0.00003 0.00000 116 4S 0.00000 0.00004 -0.01258 -0.01489 0.00000 117 4PX 0.00000 0.00003 -0.01489 -0.00943 0.00000 118 4PY -0.00039 0.00000 0.00000 0.00000 0.00061 119 4PZ 0.00000 0.00194 -0.00001 -0.00002 0.00000 120 5D 0 0.00000 0.00000 0.00008 0.00013 0.00000 121 5D+1 0.00000 0.00014 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00017 -0.00005 0.00000 124 5D-2 -0.00024 0.00000 0.00000 0.00000 -0.00020 101 102 103 104 105 101 4PZ 0.01574 102 5D 0 0.00000 0.02292 103 5D+1 0.00000 0.00000 0.02107 104 5D-1 0.00000 0.00000 0.00000 0.01120 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00627 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S -0.00002 -0.00007 0.00000 0.00000 0.00072 113 3PX 0.00003 0.00022 0.00000 0.00000 0.00195 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00194 0.00000 0.00014 0.00000 0.00000 116 4S -0.00001 0.00008 0.00000 0.00000 0.00017 117 4PX -0.00002 0.00013 0.00000 0.00000 -0.00005 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00039 0.00000 0.00013 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00019 121 5D+1 0.00013 0.00000 0.00009 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00019 0.00000 0.00000 0.00010 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.01642 107 8 Al 1S 0.00000 2.13084 108 2S 0.00000 -0.13203 2.20079 109 2PX 0.00000 0.00000 0.00000 1.99935 110 2PY 0.00000 0.00000 0.00000 0.00000 1.99275 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00014 -0.04506 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00223 0.00000 114 3PY -0.00024 0.00000 0.00000 0.00000 0.00204 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 -0.00002 0.00008 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00136 0.00000 118 4PY -0.00020 0.00000 0.00000 0.00000 -0.00121 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.01010 112 3S 0.00000 0.57552 113 3PX 0.00000 0.00000 0.19584 114 3PY 0.00000 0.00000 0.00000 0.13724 115 3PZ -0.00954 0.00000 0.00000 0.00000 0.27451 116 4S 0.00000 -0.02871 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.01079 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00991 0.00000 119 4PZ -0.00018 0.00000 0.00000 0.00000 -0.01908 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.04267 117 4PX 0.00000 0.05053 118 4PY 0.00000 0.00000 0.02009 119 4PZ 0.00000 0.00000 0.00000 0.01574 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.02292 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.02107 122 5D-1 0.00000 0.01120 123 5D+2 0.00000 0.00000 0.00627 124 5D-2 0.00000 0.00000 0.00000 0.01642 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99704 3 2PX 1.99119 4 2PY 1.99163 5 2PZ 1.99032 6 3S 1.40947 7 3PX 1.23572 8 3PY 1.25859 9 3PZ 1.14890 10 4S 0.52486 11 4PX 0.56002 12 4PY 0.63469 13 4PZ 0.43037 14 5D 0 0.00425 15 5D+1 0.00434 16 5D-1 0.00163 17 5D+2 0.00065 18 5D-2 0.00055 19 2 Cl 1S 1.99964 20 2S 1.99720 21 2PX 1.99001 22 2PY 1.99078 23 2PZ 1.99193 24 3S 1.41451 25 3PX 1.16855 26 3PY 1.20477 27 3PZ 1.30658 28 4S 0.52862 29 4PX 0.44915 30 4PY 0.48044 31 4PZ 0.62332 32 5D 0 0.00214 33 5D+1 0.00075 34 5D-1 0.00170 35 5D+2 0.00205 36 5D-2 0.00712 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99001 40 2PY 1.99078 41 2PZ 1.99193 42 3S 1.41451 43 3PX 1.16855 44 3PY 1.20477 45 3PZ 1.30658 46 4S 0.52862 47 4PX 0.44915 48 4PY 0.48044 49 4PZ 0.62332 50 5D 0 0.00214 51 5D+1 0.00075 52 5D-1 0.00170 53 5D+2 0.00205 54 5D-2 0.00712 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99119 58 2PY 1.99163 59 2PZ 1.99032 60 3S 1.40947 61 3PX 1.23572 62 3PY 1.25859 63 3PZ 1.14890 64 4S 0.52486 65 4PX 0.56002 66 4PY 0.63469 67 4PZ 0.43037 68 5D 0 0.00425 69 5D+1 0.00434 70 5D-1 0.00163 71 5D+2 0.00065 72 5D-2 0.00055 73 5 Br 1S 0.48107 74 2S 1.47917 75 3PX 0.93639 76 3PY 0.96755 77 3PZ 0.86513 78 4PX 0.81979 79 4PY 0.91687 80 4PZ 0.68384 81 6 Br 1S 0.48107 82 2S 1.47917 83 3PX 0.93639 84 3PY 0.96755 85 3PZ 0.86513 86 4PX 0.81979 87 4PY 0.91687 88 4PZ 0.68384 89 7 Al 1S 1.99969 90 2S 1.99530 91 2PX 1.98722 92 2PY 1.98715 93 2PZ 1.98840 94 3S 0.83720 95 3PX 0.42361 96 3PY 0.33201 97 3PZ 0.52245 98 4S -0.06846 99 4PX 0.08728 100 4PY 0.06854 101 4PZ 0.01174 102 5D 0 0.09491 103 5D+1 0.08693 104 5D-1 0.04703 105 5D+2 0.02838 106 5D-2 0.07773 107 8 Al 1S 1.99969 108 2S 1.99530 109 2PX 1.98722 110 2PY 1.98715 111 2PZ 1.98840 112 3S 0.83720 113 3PX 0.42361 114 3PY 0.33201 115 3PZ 0.52245 116 4S -0.06846 117 4PX 0.08728 118 4PY 0.06854 119 4PZ 0.01174 120 5D 0 0.09491 121 5D+1 0.08693 122 5D-1 0.04703 123 5D+2 0.02838 124 5D-2 0.07773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.822883 -0.018531 -0.018509 -0.000003 -0.017303 0.000002 2 Cl -0.018531 16.884070 -0.050084 -0.018509 -0.018000 -0.018014 3 Cl -0.018509 -0.050084 16.884070 -0.018531 -0.018014 -0.018000 4 Cl -0.000003 -0.018509 -0.018531 16.822883 0.000002 -0.017303 5 Br -0.017303 -0.018000 -0.018014 0.000002 6.756471 -0.000003 6 Br 0.000002 -0.018014 -0.018000 -0.017303 -0.000003 6.756471 7 Al 0.419928 0.199161 0.199149 -0.004637 0.448333 -0.001678 8 Al -0.004637 0.199149 0.199161 0.419928 -0.001678 0.448333 7 8 1 Cl 0.419928 -0.004637 2 Cl 0.199161 0.199149 3 Cl 0.199149 0.199161 4 Cl -0.004637 0.419928 5 Br 0.448333 -0.001678 6 Br -0.001678 0.448333 7 Al 11.290910 -0.044050 8 Al -0.044050 11.290910 Mulliken charges: 1 1 Cl -0.183832 2 Cl -0.159243 3 Cl -0.159243 4 Cl -0.183832 5 Br -0.149809 6 Br -0.149809 7 Al 0.492883 8 Al 0.492883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183832 2 Cl -0.159243 3 Cl -0.159243 4 Cl -0.183832 5 Br -0.149809 6 Br -0.149809 7 Al 0.492883 8 Al 0.492883 Electronic spatial extent (au): = 2636.8873 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= -116.8652 YY= -102.9415 ZZ= -114.6229 XY= -0.1643 XZ= -0.5489 YZ= -0.5893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3887 YY= 8.5351 ZZ= -3.1464 XY= -0.1643 XZ= -0.5489 YZ= -0.5893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3102.8790 YYYY= -523.9909 ZZZZ= -1353.1131 XXXY= -19.8261 XXXZ= -124.3206 YYYX= -18.0609 YYYZ= -23.2246 ZZZX= -116.1683 ZZZY= -20.6921 XXYY= -574.1970 XXZZ= -756.8118 YYZZ= -320.9338 XXYZ= -9.5459 YYXZ= -41.6786 ZZXY= -5.9417 N-N= 8.239628928262D+02 E-N=-7.231355476086D+03 KE= 2.329924703614D+03 Symmetry AG KE= 1.164609604914D+03 Symmetry AU KE= 1.165315098700D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591772 137.057719 2 O -101.591751 137.060766 3 O -101.537241 137.060069 4 O -101.537234 137.061016 5 O -56.163457 79.221812 6 O -56.163439 79.224135 7 O -9.527501 21.697823 8 O -9.527445 21.705349 9 O -9.471010 21.704210 10 O -9.470990 21.706693 11 O -7.285476 20.529858 12 O -7.285460 20.532901 13 O -7.284590 20.537381 14 O -7.284583 20.540018 15 O -7.281164 20.542522 16 O -7.281133 20.547698 17 O -7.230627 20.535276 18 O -7.230625 20.535494 19 O -7.225965 20.546424 20 O -7.225962 20.546828 21 O -7.225752 20.544104 22 O -7.225743 20.545558 23 O -4.251297 10.834690 24 O -4.251281 10.838070 25 O -2.805285 9.814149 26 O -2.805284 9.814079 27 O -2.804495 9.805534 28 O -2.804463 9.805816 29 O -2.802785 9.804075 30 O -2.802775 9.805568 31 O -0.910614 2.878531 32 O -0.887699 3.150225 33 O -0.837315 3.022828 34 O -0.835573 3.070403 35 O -0.780314 0.524428 36 O -0.779304 0.532336 37 O -0.511223 1.854068 38 O -0.508393 2.053966 39 O -0.463893 2.082097 40 O -0.433483 1.941537 41 O -0.429991 1.976453 42 O -0.412265 2.468864 43 O -0.408932 2.056263 44 O -0.401360 2.255035 45 O -0.388611 1.284162 46 O -0.371789 1.568358 47 O -0.356663 2.125538 48 O -0.352740 1.983640 49 O -0.349337 2.056540 50 O -0.348260 2.295701 51 O -0.325842 0.731406 52 O -0.320530 0.794628 53 O -0.320375 0.849676 54 O -0.318457 0.900033 55 V -0.063853 1.934190 56 V -0.047652 2.318722 57 V -0.032090 1.323853 58 V 0.014023 1.011587 59 V 0.019819 1.489864 60 V 0.028022 1.483838 61 V 0.030476 1.265367 62 V 0.050565 1.089818 63 V 0.084328 1.049193 64 V 0.115487 1.121023 65 V 0.132418 1.262157 66 V 0.146184 1.226844 67 V 0.151875 1.473272 68 V 0.169664 1.451841 69 V 0.183263 1.456506 70 V 0.196096 0.994645 71 V 0.279054 1.480554 72 V 0.329408 1.758255 73 V 0.330216 2.238300 74 V 0.332456 1.668166 75 V 0.336770 1.487714 76 V 0.351988 1.517905 77 V 0.372576 1.271914 78 V 0.374271 1.341280 79 V 0.378351 2.008717 80 V 0.412382 2.012163 81 V 0.433680 1.718377 82 V 0.441369 1.611813 83 V 0.474200 2.240881 84 V 0.478701 2.155381 85 V 0.493694 2.501150 86 V 0.525214 1.691003 87 V 0.532622 2.206711 88 V 0.533149 2.741740 89 V 0.535873 1.854364 90 V 0.543490 2.416816 91 V 0.552099 2.534398 92 V 0.553765 2.902509 93 V 0.588465 1.639319 94 V 0.617870 2.013884 95 V 0.619339 2.105905 96 V 0.634786 3.014403 97 V 0.639545 2.285461 98 V 0.645636 2.181013 99 V 0.646698 1.889066 100 V 0.670561 3.287240 101 V 0.688788 2.781364 102 V 0.743287 2.605817 103 V 0.798415 2.667626 104 V 0.805445 2.650527 105 V 0.818588 2.694975 106 V 0.844612 2.685951 107 V 0.846808 2.638000 108 V 0.848054 2.656944 109 V 0.854968 2.642757 110 V 0.856506 2.640631 111 V 0.867363 2.667521 112 V 0.898161 2.660183 113 V 0.950959 2.669290 114 V 0.954691 2.688924 115 V 0.969015 2.734243 116 V 0.979978 2.694588 117 V 1.051601 3.076441 118 V 1.065588 3.291892 119 V 1.092020 2.864136 120 V 1.144646 2.931029 121 V 1.255324 3.174639 122 V 1.258538 3.168245 123 V 19.298004 4.376325 124 V 19.409942 4.380309 Total kinetic energy from orbitals= 2.329924703614D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Al2Cl4Br2_5_Gen_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 Cl 1 S Cor( 1S) 2.00000 -100.87472 2 Cl 1 S Cor( 2S) 1.99977 -9.78039 3 Cl 1 S Val( 3S) 1.88585 -1.09766 4 Cl 1 S Ryd( 4S) 0.00018 0.68559 5 Cl 1 px Cor( 2p) 1.99997 -7.22285 6 Cl 1 px Val( 3p) 1.88767 -0.34884 7 Cl 1 px Ryd( 4p) 0.00043 0.55346 8 Cl 1 py Cor( 2p) 1.99999 -7.22210 9 Cl 1 py Val( 3p) 1.92265 -0.34338 10 Cl 1 py Ryd( 4p) 0.00035 0.50872 11 Cl 1 pz Cor( 2p) 1.99995 -7.22530 12 Cl 1 pz Val( 3p) 1.78381 -0.36898 13 Cl 1 pz Ryd( 4p) 0.00114 0.49225 14 Cl 1 dxy Ryd( 3d) 0.00031 0.85895 15 Cl 1 dxz Ryd( 3d) 0.00217 0.97356 16 Cl 1 dyz Ryd( 3d) 0.00100 0.87980 17 Cl 1 dx2y2 Ryd( 3d) 0.00037 0.86521 18 Cl 1 dz2 Ryd( 3d) 0.00219 0.97030 19 Cl 2 S Cor( 1S) 2.00000 -100.72221 20 Cl 2 S Cor( 2S) 1.99979 -10.05687 21 Cl 2 S Val( 3S) 1.86631 -1.13323 22 Cl 2 S Ryd( 4S) 0.00066 0.70260 23 Cl 2 px Cor( 2p) 1.99994 -7.28050 24 Cl 2 px Val( 3p) 1.76403 -0.41544 25 Cl 2 px Ryd( 4p) 0.00017 0.64062 26 Cl 2 py Cor( 2p) 1.99997 -7.27982 27 Cl 2 py Val( 3p) 1.84117 -0.42380 28 Cl 2 py Ryd( 4p) 0.00024 0.52247 29 Cl 2 pz Cor( 2p) 1.99999 -7.27660 30 Cl 2 pz Val( 3p) 1.95152 -0.39692 31 Cl 2 pz Ryd( 4p) 0.00011 0.51188 32 Cl 2 dxy Ryd( 3d) 0.00346 0.96111 33 Cl 2 dxz Ryd( 3d) 0.00029 0.81013 34 Cl 2 dyz Ryd( 3d) 0.00121 0.80915 35 Cl 2 dx2y2 Ryd( 3d) 0.00118 0.81206 36 Cl 2 dz2 Ryd( 3d) 0.00122 0.88157 37 Cl 3 S Cor( 1S) 2.00000 -100.72221 38 Cl 3 S Cor( 2S) 1.99979 -10.05687 39 Cl 3 S Val( 3S) 1.86631 -1.13323 40 Cl 3 S Ryd( 4S) 0.00066 0.70260 41 Cl 3 px Cor( 2p) 1.99994 -7.28050 42 Cl 3 px Val( 3p) 1.76403 -0.41544 43 Cl 3 px Ryd( 4p) 0.00017 0.64062 44 Cl 3 py Cor( 2p) 1.99997 -7.27982 45 Cl 3 py Val( 3p) 1.84117 -0.42380 46 Cl 3 py Ryd( 4p) 0.00024 0.52247 47 Cl 3 pz Cor( 2p) 1.99999 -7.27660 48 Cl 3 pz Val( 3p) 1.95152 -0.39692 49 Cl 3 pz Ryd( 4p) 0.00011 0.51188 50 Cl 3 dxy Ryd( 3d) 0.00346 0.96111 51 Cl 3 dxz Ryd( 3d) 0.00029 0.81013 52 Cl 3 dyz Ryd( 3d) 0.00121 0.80915 53 Cl 3 dx2y2 Ryd( 3d) 0.00118 0.81206 54 Cl 3 dz2 Ryd( 3d) 0.00122 0.88157 55 Cl 4 S Cor( 1S) 2.00000 -100.87472 56 Cl 4 S Cor( 2S) 1.99977 -9.78039 57 Cl 4 S Val( 3S) 1.88585 -1.09766 58 Cl 4 S Ryd( 4S) 0.00018 0.68559 59 Cl 4 px Cor( 2p) 1.99997 -7.22285 60 Cl 4 px Val( 3p) 1.88767 -0.34884 61 Cl 4 px Ryd( 4p) 0.00043 0.55346 62 Cl 4 py Cor( 2p) 1.99999 -7.22210 63 Cl 4 py Val( 3p) 1.92265 -0.34338 64 Cl 4 py Ryd( 4p) 0.00035 0.50872 65 Cl 4 pz Cor( 2p) 1.99995 -7.22530 66 Cl 4 pz Val( 3p) 1.78381 -0.36898 67 Cl 4 pz Ryd( 4p) 0.00114 0.49225 68 Cl 4 dxy Ryd( 3d) 0.00031 0.85895 69 Cl 4 dxz Ryd( 3d) 0.00217 0.97356 70 Cl 4 dyz Ryd( 3d) 0.00100 0.87980 71 Cl 4 dx2y2 Ryd( 3d) 0.00037 0.86521 72 Cl 4 dz2 Ryd( 3d) 0.00219 0.97030 73 Br 5 S Val( 4S) 1.89091 -0.71013 74 Br 5 S Ryd( 5S) 0.00002 19.04899 75 Br 5 px Val( 4p) 1.85520 -0.31575 76 Br 5 px Ryd( 5p) 0.00037 0.60701 77 Br 5 py Val( 4p) 1.91883 -0.31200 78 Br 5 py Ryd( 5p) 0.00023 0.55460 79 Br 5 pz Val( 4p) 1.73097 -0.32564 80 Br 5 pz Ryd( 5p) 0.00085 0.56923 81 Br 6 S Val( 4S) 1.89091 -0.71013 82 Br 6 S Ryd( 5S) 0.00002 19.04899 83 Br 6 px Val( 4p) 1.85520 -0.31575 84 Br 6 px Ryd( 5p) 0.00037 0.60701 85 Br 6 py Val( 4p) 1.91883 -0.31200 86 Br 6 py Ryd( 5p) 0.00023 0.55460 87 Br 6 pz Val( 4p) 1.73097 -0.32564 88 Br 6 pz Ryd( 5p) 0.00085 0.56923 89 Al 7 S Cor( 1S) 2.00000 -55.60931 90 Al 7 S Cor( 2S) 1.99944 -4.77026 91 Al 7 S Val( 3S) 0.63382 -0.22832 92 Al 7 S Ryd( 4S) 0.00112 0.18503 93 Al 7 px Cor( 2p) 1.99992 -2.80163 94 Al 7 px Val( 3p) 0.32269 -0.04275 95 Al 7 px Ryd( 4p) 0.00580 0.18303 96 Al 7 py Cor( 2p) 1.99992 -2.80333 97 Al 7 py Val( 3p) 0.29884 -0.06787 98 Al 7 py Ryd( 4p) 0.00417 0.14249 99 Al 7 pz Cor( 2p) 1.99996 -2.79908 100 Al 7 pz Val( 3p) 0.35447 -0.00129 101 Al 7 pz Ryd( 4p) 0.00943 0.22788 102 Al 7 dxy Ryd( 3d) 0.01118 0.50162 103 Al 7 dxz Ryd( 3d) 0.01435 0.50900 104 Al 7 dyz Ryd( 3d) 0.00827 0.40672 105 Al 7 dx2y2 Ryd( 3d) 0.00370 0.42144 106 Al 7 dz2 Ryd( 3d) 0.01649 0.51479 107 Al 8 S Cor( 1S) 2.00000 -55.60931 108 Al 8 S Cor( 2S) 1.99944 -4.77026 109 Al 8 S Val( 3S) 0.63382 -0.22832 110 Al 8 S Ryd( 4S) 0.00112 0.18503 111 Al 8 px Cor( 2p) 1.99992 -2.80163 112 Al 8 px Val( 3p) 0.32269 -0.04275 113 Al 8 px Ryd( 4p) 0.00580 0.18303 114 Al 8 py Cor( 2p) 1.99992 -2.80333 115 Al 8 py Val( 3p) 0.29884 -0.06787 116 Al 8 py Ryd( 4p) 0.00417 0.14249 117 Al 8 pz Cor( 2p) 1.99996 -2.79908 118 Al 8 pz Val( 3p) 0.35447 -0.00129 119 Al 8 pz Ryd( 4p) 0.00943 0.22788 120 Al 8 dxy Ryd( 3d) 0.01118 0.50162 121 Al 8 dxz Ryd( 3d) 0.01435 0.50900 122 Al 8 dyz Ryd( 3d) 0.00827 0.40672 123 Al 8 dx2y2 Ryd( 3d) 0.00370 0.42144 124 Al 8 dz2 Ryd( 3d) 0.01649 0.51479 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48781 9.99968 7.47998 0.00814 17.48781 Cl 2 -0.43125 9.99969 7.42303 0.00853 17.43125 Cl 3 -0.43125 9.99969 7.42303 0.00853 17.43125 Cl 4 -0.48781 9.99968 7.47998 0.00814 17.48781 Br 5 -0.39739 28.00000 7.39591 0.00147 35.39739 Br 6 -0.39739 28.00000 7.39591 0.00147 35.39739 Al 7 1.31644 9.99924 1.60983 0.07450 11.68356 Al 8 1.31644 9.99924 1.60983 0.07450 11.68356 ======================================================================= * 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51) Br 6 [core]4S( 1.89)4p( 5.51) Al 7 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 8 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) 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) 1.90 162.96707 1.03293 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 46.96988 ( 97.854% of 48) ================== ============================ Total Lewis 162.96707 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84693 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03293 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97671) BD ( 1)Cl 1 -Al 7 ( 82.68%) 0.9093*Cl 1 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 -0.3972 0.0092 0.0000 0.0331 -0.0011 0.0000 0.7407 -0.0237 0.0014 0.0314 -0.0025 -0.0081 -0.0282 ( 17.32%) 0.4162*Al 7 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.4186 0.0236 0.0000 -0.0309 -0.0020 0.0000 -0.7038 -0.0451 0.0054 0.1145 -0.0094 -0.0151 -0.1135 2. (1.96825) BD ( 1)Cl 2 -Al 7 ( 87.94%) 0.9378*Cl 2 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 0.7012 0.0006 0.0000 0.5274 -0.0048 0.0000 -0.0312 0.0002 -0.0307 0.0017 0.0023 0.0106 0.0175 ( 12.06%) 0.3472*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 0.0003 -0.5303 -0.0154 -0.0002 -0.6932 -0.0463 0.0000 0.0479 0.0011 -0.1498 0.0115 0.0135 -0.0025 0.0972 3. (1.96825) BD ( 1)Cl 2 -Al 8 ( 87.94%) 0.9378*Cl 2 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.7115 0.0005 0.0000 -0.5140 0.0048 0.0000 0.0203 -0.0002 -0.0312 0.0014 -0.0017 -0.0094 -0.0176 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 0.0003 -0.5440 -0.0163 0.0002 0.6839 0.0458 0.0000 -0.0206 -0.0035 -0.1500 0.0033 -0.0030 0.0079 -0.0981 4. (1.96825) BD ( 1)Cl 3 -Al 7 ( 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 0.7115 0.0005 0.0000 -0.5140 0.0048 0.0000 0.0203 -0.0002 0.0312 -0.0014 0.0017 0.0094 0.0176 ( 12.06%) 0.3472*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 0.0003 -0.5440 -0.0163 0.0002 0.6839 0.0458 0.0000 -0.0206 -0.0035 0.1500 -0.0033 0.0030 -0.0079 0.0981 5. (1.96825) BD ( 1)Cl 3 -Al 8 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 0.7012 0.0006 0.0000 0.5274 -0.0048 0.0000 -0.0312 0.0002 0.0307 -0.0017 -0.0023 -0.0106 -0.0175 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 0.0003 -0.5303 -0.0154 -0.0002 -0.6932 -0.0463 0.0000 0.0479 0.0011 0.1498 -0.0115 -0.0135 0.0025 -0.0972 6. (1.97671) BD ( 1)Cl 4 -Al 8 ( 82.68%) 0.9093*Cl 4 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 -0.3972 0.0092 0.0000 0.0331 -0.0011 0.0000 0.7407 -0.0237 -0.0014 -0.0314 0.0025 0.0081 0.0282 ( 17.32%) 0.4162*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 0.4186 0.0236 0.0000 -0.0309 -0.0020 0.0000 -0.7038 -0.0451 -0.0054 -0.1145 0.0094 0.0151 0.1135 7. (1.96928) BD ( 1)Br 5 -Al 7 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.4575 0.0109 0.0422 0.0012 0.7562 0.0224 ( 21.10%) 0.4594*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0001 -0.0001 -0.4513 -0.0310 0.0000 -0.0386 -0.0028 0.0000 -0.6851 -0.0511 0.0064 0.1211 0.0109 0.0185 0.1016 8. (1.96928) BD ( 1)Br 6 -Al 8 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.4575 0.0109 0.0422 0.0012 0.7562 0.0224 ( 21.10%) 0.4594*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0001 -0.0001 -0.4513 -0.0310 0.0000 -0.0386 -0.0028 0.0000 -0.6851 -0.0511 -0.0064 -0.1211 -0.0109 -0.0185 -0.1016 9. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 4)Cl 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. (1.99995) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 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 16. (1.99994) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 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. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 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 -0.0001 0.0000 1.0000 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 27. (1.99999) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99995) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Al 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. (1.99943) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 31. (1.99992) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99991) CR ( 4)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 33. (1.99996) CR ( 5)Al 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)Al 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. (1.99943) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 36. (1.99992) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99991) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 38. (1.99996) CR ( 5)Al 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. (1.98350) LP ( 1)Cl 1 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0001 -0.2455 0.0033 0.0000 0.0214 -0.0003 0.0002 0.4788 -0.0076 0.0004 0.0093 -0.0008 -0.0026 -0.0087 40. (1.93149) LP ( 2)Cl 1 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0084 -0.0007 0.0000 -0.8836 -0.0097 0.0000 -0.0330 -0.0004 0.0000 -0.4663 -0.0050 0.0004 0.0132 0.0012 -0.0109 0.0180 41. (1.92439) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0108 -0.0001 0.0000 0.9983 0.0116 0.0000 -0.0503 -0.0006 0.0119 -0.0004 -0.0219 0.0009 0.0019 42. (1.98243) LP ( 1)Cl 2 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 -0.0067 0.0000 0.0001 0.6737 -0.0037 0.0000 -0.0334 0.0002 0.0003 -0.0001 0.0014 0.0150 0.0081 43. (1.95290) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 -0.0001 0.0000 0.0495 0.0003 -0.0001 0.9985 0.0057 0.0000 0.0002 -0.0229 0.0011 0.0020 44. (1.98243) 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 0.0067 0.0000 -0.0001 -0.6737 0.0037 0.0000 0.0334 -0.0002 0.0003 -0.0001 0.0014 0.0150 0.0081 45. (1.95290) 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 0.0000 0.0072 -0.0001 0.0000 0.0495 0.0003 -0.0001 0.9985 0.0057 0.0000 -0.0002 0.0229 -0.0011 -0.0020 46. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0001 0.2455 -0.0033 0.0000 -0.0214 0.0003 -0.0002 -0.4788 0.0076 0.0004 0.0093 -0.0008 -0.0026 -0.0087 47. (1.93149) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0084 -0.0007 0.0000 0.8836 0.0097 0.0000 0.0330 0.0004 0.0000 0.4663 0.0050 0.0004 0.0132 0.0012 -0.0109 0.0180 48. (1.92439) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0108 0.0001 0.0000 -0.9983 -0.0116 0.0000 0.0503 0.0006 0.0119 -0.0004 -0.0219 0.0009 0.0019 49. (1.97997) LP ( 1)Br 5 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 -0.2206 -0.0009 -0.0226 -0.0001 -0.4097 -0.0017 50. (1.92815) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 -0.8613 0.0076 0.0173 -0.0002 0.5074 -0.0044 51. (1.91962) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0094 0.0001 0.9987 -0.0099 -0.0500 0.0005 52. (1.97997) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8849 -0.0005 0.2206 0.0009 0.0226 0.0001 0.4097 0.0017 53. (1.92815) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0206 0.0003 0.8613 -0.0076 -0.0173 0.0002 -0.5074 0.0044 54. (1.91962) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0094 0.0001 0.9987 -0.0099 -0.0500 0.0005 55. (0.00027) RY*( 1)Cl 1 s( 60.57%)p 0.15( 9.04%)d 0.50( 30.39%) 0.0000 0.0000 0.0013 0.7782 0.0000 -0.0111 0.2698 0.0000 -0.0007 -0.0041 0.0000 -0.0127 -0.1315 -0.0149 -0.3456 -0.0336 0.1133 -0.4127 56. (0.00015) RY*( 2)Cl 1 s( 7.98%)p 2.79( 22.25%)d 8.74( 69.77%) 0.0000 0.0000 -0.0082 0.2824 0.0000 -0.0059 0.4152 0.0000 0.0014 0.0151 0.0000 0.0290 0.2214 -0.0076 -0.1297 0.0670 -0.0563 0.8204 57. (0.00012) RY*( 3)Cl 1 s( 1.18%)p50.33( 59.31%)d33.53( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0288 0.2828 0.0000 -0.0007 -0.0077 0.0000 -0.0271 -0.7152 0.0085 0.5410 0.0209 -0.3100 0.0767 58. (0.00011) RY*( 4)Cl 1 s( 0.00%)p 1.00( 45.98%)d 1.17( 54.02%) 0.0000 0.0000 0.0004 0.0039 0.0000 0.0012 0.0170 0.0000 -0.0105 -0.6778 0.0000 -0.0005 0.0072 0.3321 0.0101 -0.6527 0.0146 0.0596 59. (0.00007) RY*( 5)Cl 1 s( 0.00%)p 1.00( 50.22%)d 0.99( 49.78%) 60. (0.00004) RY*( 6)Cl 1 s( 7.17%)p10.03( 71.91%)d 2.92( 20.93%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 3.87%)d24.84( 96.13%) 62. (0.00000) RY*( 8)Cl 1 s( 1.52%)p 5.60( 8.53%)d59.04( 89.95%) 63. (0.00001) RY*( 9)Cl 1 s( 21.60%)p 1.35( 29.20%)d 2.28( 49.20%) 64. (0.00039) RY*( 1)Cl 2 s( 0.35%)p26.05( 9.00%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0588 0.0000 0.0002 0.0029 0.0000 -0.0216 -0.2988 0.0000 0.0011 0.0146 0.0239 0.1048 0.0503 0.9443 0.0265 65. (0.00035) RY*( 2)Cl 2 s( 67.56%)p 0.22( 14.75%)d 0.26( 17.69%) 0.0000 0.0000 0.0005 0.8220 0.0000 -0.0001 0.0043 0.0000 0.0105 -0.3834 0.0000 -0.0005 0.0190 -0.0219 -0.3975 -0.0063 -0.1287 0.0421 66. (0.00026) RY*( 3)Cl 2 s( 10.68%)p 0.32( 3.40%)d 8.05( 85.92%) 0.0000 0.0000 0.0003 0.3267 0.0000 -0.0017 0.0131 0.0000 0.0072 -0.1837 0.0000 -0.0004 0.0085 0.0038 0.9093 -0.0026 -0.1788 -0.0180 67. (0.00026) RY*( 4)Cl 2 s( 0.02%)p99.99( 9.54%)d99.99( 90.44%) 0.0000 0.0000 0.0000 0.0128 0.0000 0.0419 -0.3053 0.0000 0.0007 -0.0091 0.0000 0.0004 0.0186 0.9499 -0.0115 0.0347 -0.0275 -0.0038 68. (0.00018) RY*( 5)Cl 2 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0078 -0.6877 0.0000 -0.0009 -0.0046 0.0000 -0.0163 0.0460 -0.1947 0.0159 -0.6939 0.0383 0.0597 69. (0.00014) RY*( 6)Cl 2 s( 0.02%)p99.99( 43.49%)d99.99( 56.49%) 0.0000 0.0000 -0.0003 0.0132 0.0000 0.0100 0.6477 0.0000 0.0001 0.0224 0.0000 -0.0158 -0.1207 0.2373 -0.0033 -0.7112 0.0374 0.0365 70. (0.00015) RY*( 7)Cl 2 s( 12.76%)p 2.91( 37.12%)d 3.93( 50.11%) 0.0000 0.0000 -0.0091 0.3571 0.0000 -0.0006 -0.0294 0.0000 0.0220 0.6076 0.0000 -0.0005 -0.0267 -0.0041 0.0186 -0.0229 0.1894 -0.6814 71. (0.00005) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 72. (0.00002) RY*( 9)Cl 2 s( 8.61%)p 4.16( 35.86%)d 6.45( 55.53%) 73. (0.00039) RY*( 1)Cl 3 s( 0.35%)p26.05( 9.00%)d99.99( 90.66%) 0.0000 0.0000 -0.0006 0.0588 0.0000 -0.0002 -0.0029 0.0000 0.0216 0.2988 0.0000 -0.0011 -0.0146 0.0239 0.1048 0.0503 0.9443 0.0265 74. (0.00035) RY*( 2)Cl 3 s( 67.56%)p 0.22( 14.75%)d 0.26( 17.69%) 0.0000 0.0000 0.0005 0.8220 0.0000 0.0001 -0.0043 0.0000 -0.0105 0.3834 0.0000 0.0005 -0.0190 -0.0219 -0.3975 -0.0063 -0.1287 0.0421 75. (0.00026) RY*( 3)Cl 3 s( 10.68%)p 0.32( 3.40%)d 8.05( 85.92%) 0.0000 0.0000 0.0003 0.3267 0.0000 0.0017 -0.0131 0.0000 -0.0072 0.1837 0.0000 0.0004 -0.0085 0.0038 0.9093 -0.0026 -0.1788 -0.0180 76. (0.00026) RY*( 4)Cl 3 s( 0.02%)p99.99( 9.54%)d99.99( 90.44%) 0.0000 0.0000 0.0000 0.0128 0.0000 -0.0419 0.3053 0.0000 -0.0007 0.0091 0.0000 -0.0004 -0.0186 0.9499 -0.0115 0.0347 -0.0275 -0.0038 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.54%)d 1.10( 52.46%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0078 0.6877 0.0000 0.0009 0.0046 0.0000 0.0163 -0.0460 -0.1947 0.0159 -0.6939 0.0383 0.0597 78. (0.00014) RY*( 6)Cl 3 s( 0.02%)p99.99( 43.49%)d99.99( 56.49%) 0.0000 0.0000 -0.0003 0.0132 0.0000 -0.0100 -0.6477 0.0000 -0.0001 -0.0224 0.0000 0.0158 0.1207 0.2373 -0.0033 -0.7112 0.0374 0.0365 79. (0.00015) RY*( 7)Cl 3 s( 12.76%)p 2.91( 37.12%)d 3.93( 50.11%) 0.0000 0.0000 -0.0091 0.3571 0.0000 0.0006 0.0294 0.0000 -0.0220 -0.6076 0.0000 0.0005 0.0267 -0.0041 0.0186 -0.0229 0.1894 -0.6814 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.61%)p 4.16( 35.86%)d 6.45( 55.53%) 82. (0.00027) RY*( 1)Cl 4 s( 60.57%)p 0.15( 9.04%)d 0.50( 30.39%) 0.0000 0.0000 0.0013 0.7782 0.0000 0.0111 -0.2698 0.0000 0.0007 0.0041 0.0000 0.0127 0.1315 -0.0149 -0.3456 -0.0336 0.1133 -0.4127 83. (0.00015) RY*( 2)Cl 4 s( 7.98%)p 2.79( 22.25%)d 8.74( 69.77%) 0.0000 0.0000 -0.0082 0.2824 0.0000 0.0059 -0.4152 0.0000 -0.0014 -0.0151 0.0000 -0.0290 -0.2214 -0.0076 -0.1297 0.0670 -0.0563 0.8204 84. (0.00012) RY*( 3)Cl 4 s( 1.18%)p50.33( 59.31%)d33.53( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0288 -0.2828 0.0000 0.0007 0.0077 0.0000 0.0271 0.7152 0.0085 0.5410 0.0209 -0.3100 0.0767 85. (0.00011) RY*( 4)Cl 4 s( 0.00%)p 1.00( 45.98%)d 1.17( 54.02%) 0.0000 0.0000 0.0004 0.0039 0.0000 -0.0012 -0.0170 0.0000 0.0105 0.6778 0.0000 0.0005 -0.0072 0.3321 0.0101 -0.6527 0.0146 0.0596 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.22%)d 0.99( 49.78%) 87. (0.00004) RY*( 6)Cl 4 s( 7.17%)p10.03( 71.91%)d 2.92( 20.93%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.87%)d24.84( 96.13%) 89. (0.00000) RY*( 8)Cl 4 s( 1.52%)p 5.60( 8.53%)d59.04( 89.95%) 90. (0.00001) RY*( 9)Cl 4 s( 21.60%)p 1.35( 29.20%)d 2.28( 49.20%) 91. (0.00007) RY*( 1)Br 5 s( 13.28%)p 6.53( 86.72%) 92. (0.00004) RY*( 2)Br 5 s( 0.01%)p 1.00( 99.99%) 93. (0.00005) RY*( 3)Br 5 s( 2.69%)p36.23( 97.31%) 94. (0.00001) RY*( 4)Br 5 s( 84.03%)p 0.19( 15.97%) 95. (0.00007) RY*( 1)Br 6 s( 13.28%)p 6.53( 86.72%) 96. (0.00004) RY*( 2)Br 6 s( 0.01%)p 1.00( 99.99%) 97. (0.00005) RY*( 3)Br 6 s( 2.69%)p36.23( 97.31%) 98. (0.00001) RY*( 4)Br 6 s( 84.03%)p 0.19( 15.97%) 99. (0.02589) RY*( 1)Al 7 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0219 0.0000 -0.1989 0.4040 0.0000 -0.0021 0.0053 0.0000 -0.0043 0.0301 -0.0007 -0.0750 -0.0673 0.1707 -0.8693 100. (0.02302) RY*( 2)Al 7 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0037 0.0000 -0.2206 0.3863 0.0000 0.0111 -0.0195 0.8930 -0.0434 -0.0452 -0.0153 0.0035 101. (0.02014) RY*( 3)Al 7 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0159 0.0000 0.0047 -0.0006 0.0000 -0.0088 0.0291 0.0000 -0.1748 0.5788 -0.0390 -0.7900 -0.0013 -0.0160 0.0852 102. (0.00828) RY*( 4)Al 7 s( 0.00%)p 1.00( 1.20%)d82.55( 98.80%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0011 0.0000 -0.0004 0.1093 0.0000 0.0000 -0.0053 0.0016 -0.0098 0.9890 -0.0495 -0.0855 103. (0.00520) RY*( 5)Al 7 s( 1.92%)p33.75( 64.83%)d17.31( 33.24%) 0.0000 0.0000 0.0071 0.1384 0.0000 0.0055 0.3468 0.0000 0.0020 0.0395 0.0000 0.0393 0.7245 0.0233 0.5401 0.0062 -0.1685 0.1087 104. (0.00310) RY*( 6)Al 7 s( 4.61%)p10.41( 47.95%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 -0.0019 0.6018 0.0000 -0.0009 -0.0113 0.0000 -0.0166 -0.3419 -0.0229 -0.2111 -0.0189 -0.6326 0.1697 105. (0.00206) RY*( 7)Al 7 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0003 0.0095 0.0000 -0.0239 -0.9121 0.0000 0.0012 0.0454 0.3935 -0.0206 0.0989 -0.0117 -0.0081 106. (0.00187) RY*( 8)Al 7 s( 8.16%)p 3.04( 24.82%)d 8.21( 67.02%) 0.0000 0.0000 -0.0223 0.2848 0.0000 0.0559 0.4795 0.0000 0.0004 -0.0002 0.0000 -0.0041 -0.1230 0.0110 -0.0605 0.0666 0.7316 0.3560 107. (0.00068) RY*( 9)Al 7 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0338 -0.3496 0.0000 0.0003 -0.0035 0.0000 0.0123 -0.0016 -0.0012 0.0006 -0.0151 -0.0575 -0.1419 108. (0.02589) RY*( 1)Al 8 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0219 0.0000 0.1989 -0.4040 0.0000 0.0021 -0.0053 0.0000 0.0043 -0.0301 -0.0007 -0.0750 -0.0673 0.1707 -0.8693 109. (0.02302) RY*( 2)Al 8 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0037 0.0000 0.2206 -0.3863 0.0000 -0.0111 0.0195 0.8930 -0.0434 -0.0452 -0.0153 0.0035 110. (0.02014) RY*( 3)Al 8 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0159 0.0000 -0.0047 0.0006 0.0000 0.0088 -0.0291 0.0000 0.1748 -0.5788 -0.0390 -0.7900 -0.0013 -0.0160 0.0852 111. (0.00828) RY*( 4)Al 8 s( 0.00%)p 1.00( 1.20%)d82.55( 98.80%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0011 0.0000 0.0004 -0.1093 0.0000 0.0000 0.0053 0.0016 -0.0098 0.9890 -0.0495 -0.0855 112. (0.00520) RY*( 5)Al 8 s( 1.92%)p33.75( 64.83%)d17.31( 33.24%) 0.0000 0.0000 0.0071 0.1384 0.0000 -0.0055 -0.3468 0.0000 -0.0020 -0.0395 0.0000 -0.0393 -0.7245 0.0233 0.5401 0.0062 -0.1685 0.1087 113. (0.00310) RY*( 6)Al 8 s( 4.61%)p10.41( 47.95%)d10.30( 47.45%) 0.0000 0.0000 0.0172 0.2139 0.0000 0.0019 -0.6018 0.0000 0.0009 0.0113 0.0000 0.0166 0.3419 -0.0229 -0.2111 -0.0189 -0.6326 0.1697 114. (0.00206) RY*( 7)Al 8 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0003 -0.0095 0.0000 0.0239 0.9121 0.0000 -0.0012 -0.0454 0.3935 -0.0206 0.0989 -0.0117 -0.0081 115. (0.00187) RY*( 8)Al 8 s( 8.16%)p 3.04( 24.82%)d 8.21( 67.02%) 0.0000 0.0000 -0.0223 0.2848 0.0000 -0.0559 -0.4795 0.0000 -0.0004 0.0002 0.0000 0.0041 0.1230 0.0110 -0.0605 0.0666 0.7316 0.3560 116. (0.00068) RY*( 9)Al 8 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0338 0.3496 0.0000 -0.0003 0.0035 0.0000 -0.0123 0.0016 -0.0012 0.0006 -0.0151 -0.0575 -0.1419 117. (0.07894) BD*( 1)Cl 1 -Al 7 ( 17.32%) 0.4162*Cl 1 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5385 -0.0003 0.0000 0.3972 -0.0092 0.0000 -0.0331 0.0011 0.0000 -0.7407 0.0237 -0.0014 -0.0314 0.0025 0.0081 0.0282 ( 82.68%) -0.9093*Al 7 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.4186 -0.0236 0.0000 0.0309 0.0020 0.0000 0.7038 0.0451 -0.0054 -0.1145 0.0094 0.0151 0.1135 118. (0.13486) BD*( 1)Cl 2 -Al 7 ( 12.06%) 0.3472*Cl 2 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.7012 -0.0006 0.0000 -0.5274 0.0048 0.0000 0.0312 -0.0002 0.0307 -0.0017 -0.0023 -0.0106 -0.0175 ( 87.94%) -0.9378*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0003 0.5303 0.0154 0.0002 0.6932 0.0463 0.0000 -0.0479 -0.0011 0.1498 -0.0115 -0.0135 0.0025 -0.0972 119. (0.13486) BD*( 1)Cl 2 -Al 8 ( 12.06%) 0.3472*Cl 2 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.7115 -0.0005 0.0000 0.5140 -0.0048 0.0000 -0.0203 0.0002 0.0312 -0.0014 0.0017 0.0094 0.0176 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 -0.0003 0.5440 0.0163 -0.0002 -0.6839 -0.0458 0.0000 0.0206 0.0035 0.1500 -0.0033 0.0030 -0.0079 0.0981 120. (0.13486) BD*( 1)Cl 3 -Al 7 ( 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 -0.7115 -0.0005 0.0000 0.5140 -0.0048 0.0000 -0.0203 0.0002 -0.0312 0.0014 -0.0017 -0.0094 -0.0176 ( 87.94%) -0.9378*Al 7 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4485 0.0129 -0.0003 0.5440 0.0163 -0.0002 -0.6839 -0.0458 0.0000 0.0206 0.0035 -0.1500 0.0033 -0.0030 0.0079 -0.0981 121. (0.13486) BD*( 1)Cl 3 -Al 8 ( 12.06%) 0.3472*Cl 3 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 -0.7012 -0.0006 0.0000 -0.5274 0.0048 0.0000 0.0312 -0.0002 -0.0307 0.0017 0.0023 0.0106 0.0175 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4485 -0.0129 -0.0003 0.5303 0.0154 0.0002 0.6932 0.0463 0.0000 -0.0479 -0.0011 -0.1498 0.0115 0.0135 -0.0025 0.0972 122. (0.07894) BD*( 1)Cl 4 -Al 8 ( 17.32%) 0.4162*Cl 4 s( 29.00%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5385 0.0003 0.0000 0.3972 -0.0092 0.0000 -0.0331 0.0011 0.0000 -0.7407 0.0237 0.0014 0.0314 -0.0025 -0.0081 -0.0282 ( 82.68%) -0.9093*Al 8 s( 29.96%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.4186 -0.0236 0.0000 0.0309 0.0020 0.0000 0.7038 0.0451 0.0054 0.1145 -0.0094 -0.0151 -0.1135 123. (0.07480) BD*( 1)Br 5 -Al 7 ( 21.10%) 0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.4575 -0.0109 -0.0422 -0.0012 -0.7562 -0.0224 ( 78.90%) -0.8882*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0001 0.0001 0.4513 0.0310 0.0000 0.0386 0.0028 0.0000 0.6851 0.0511 -0.0064 -0.1211 -0.0109 -0.0185 -0.1016 124. (0.07480) BD*( 1)Br 6 -Al 8 ( 21.10%) 0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.4575 -0.0109 -0.0422 -0.0012 -0.7562 -0.0224 ( 78.90%) -0.8882*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0001 0.0001 0.4513 0.0310 0.0000 0.0386 0.0028 0.0000 0.6851 0.0511 0.0064 0.1211 0.0109 0.0185 0.1016 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 7 152.0 355.2 -- -- -- 30.6 175.7 2.7 2. BD ( 1)Cl 2 -Al 7 87.4 225.6 88.0 216.7 8.9 93.1 53.6 8.0 3. BD ( 1)Cl 2 -Al 8 88.6 315.5 88.7 324.4 8.9 91.5 127.5 8.0 4. BD ( 1)Cl 3 -Al 7 91.4 135.5 91.3 144.4 8.9 88.5 307.5 8.0 5. BD ( 1)Cl 3 -Al 8 92.6 45.6 92.0 36.7 8.9 86.9 233.6 8.0 6. BD ( 1)Cl 4 -Al 8 28.0 175.2 -- -- -- 149.4 355.7 2.7 7. BD ( 1)Br 5 -Al 7 30.8 5.4 -- -- -- 146.7 184.9 2.6 8. BD ( 1)Br 6 -Al 8 149.2 185.4 -- -- -- 33.3 4.9 2.6 39. LP ( 1)Cl 1 -- -- 27.3 175.0 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 117.8 182.1 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 92.9 90.6 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 92.8 90.6 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 2.9 81.8 -- -- -- -- 44. LP ( 1)Cl 3 -- -- 87.2 270.6 -- -- -- -- 45. LP ( 2)Cl 3 -- -- 2.9 81.8 -- -- -- -- 46. LP ( 1)Cl 4 -- -- 152.7 355.0 -- -- -- -- 47. LP ( 2)Cl 4 -- -- 62.2 2.1 -- -- -- -- 48. LP ( 3)Cl 4 -- -- 87.1 270.6 -- -- -- -- 50. LP ( 2)Br 5 -- -- 59.5 178.9 -- -- -- -- 51. LP ( 3)Br 5 -- -- 92.9 90.5 -- -- -- -- 53. LP ( 2)Br 6 -- -- 120.5 358.9 -- -- -- -- 54. LP ( 3)Br 6 -- -- 92.9 90.5 -- -- -- -- 118. BD*( 1)Cl 2 -Al 7 87.4 225.6 88.0 216.7 8.9 93.1 53.6 8.0 119. BD*( 1)Cl 2 -Al 8 88.6 315.5 88.7 324.4 8.9 91.5 127.5 8.0 120. BD*( 1)Cl 3 -Al 7 91.4 135.5 91.3 144.4 8.9 88.5 307.5 8.0 121. BD*( 1)Cl 3 -Al 8 92.6 45.6 92.0 36.7 8.9 86.9 233.6 8.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 7 /101. RY*( 3)Al 7 0.90 1.10 0.028 1. BD ( 1)Cl 1 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.75 0.75 0.033 1. BD ( 1)Cl 1 -Al 7 /120. BD*( 1)Cl 3 -Al 7 1.75 0.75 0.033 1. BD ( 1)Cl 1 -Al 7 /123. BD*( 1)Br 5 -Al 7 0.91 0.84 0.025 2. BD ( 1)Cl 2 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 2. BD ( 1)Cl 2 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 2. BD ( 1)Cl 2 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.13 0.78 0.027 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Cl 2 -Al 8 0.89 0.70 0.023 2. BD ( 1)Cl 2 -Al 7 /120. BD*( 1)Cl 3 -Al 7 2.87 0.70 0.041 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Cl 3 -Al 8 2.32 0.70 0.037 2. BD ( 1)Cl 2 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.51 0.78 0.018 2. BD ( 1)Cl 2 -Al 7 /123. BD*( 1)Br 5 -Al 7 1.23 0.79 0.028 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 3. BD ( 1)Cl 2 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 3. BD ( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 3. BD ( 1)Cl 2 -Al 8 /117. BD*( 1)Cl 1 -Al 7 0.51 0.78 0.018 3. BD ( 1)Cl 2 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.89 0.70 0.023 3. BD ( 1)Cl 2 -Al 8 /120. BD*( 1)Cl 3 -Al 7 2.32 0.70 0.037 3. BD ( 1)Cl 2 -Al 8 /121. BD*( 1)Cl 3 -Al 8 2.87 0.70 0.041 3. BD ( 1)Cl 2 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.13 0.78 0.027 3. BD ( 1)Cl 2 -Al 8 /123. BD*( 1)Br 5 -Al 7 0.81 0.79 0.023 3. BD ( 1)Cl 2 -Al 8 /124. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 4. BD ( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 4. BD ( 1)Cl 3 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 4. BD ( 1)Cl 3 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.13 0.78 0.027 4. BD ( 1)Cl 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 2.87 0.70 0.041 4. BD ( 1)Cl 3 -Al 7 /119. BD*( 1)Cl 2 -Al 8 2.32 0.70 0.037 4. BD ( 1)Cl 3 -Al 7 /121. BD*( 1)Cl 3 -Al 8 0.89 0.70 0.023 4. BD ( 1)Cl 3 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.51 0.78 0.018 4. BD ( 1)Cl 3 -Al 7 /123. BD*( 1)Br 5 -Al 7 1.23 0.79 0.028 4. BD ( 1)Cl 3 -Al 7 /124. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 5. BD ( 1)Cl 3 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 5. BD ( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 5. BD ( 1)Cl 3 -Al 8 /117. BD*( 1)Cl 1 -Al 7 0.51 0.78 0.018 5. BD ( 1)Cl 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 2.32 0.70 0.037 5. BD ( 1)Cl 3 -Al 8 /119. BD*( 1)Cl 2 -Al 8 2.87 0.70 0.041 5. BD ( 1)Cl 3 -Al 8 /120. BD*( 1)Cl 3 -Al 7 0.89 0.70 0.023 5. BD ( 1)Cl 3 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.13 0.78 0.027 5. BD ( 1)Cl 3 -Al 8 /123. BD*( 1)Br 5 -Al 7 0.81 0.79 0.023 5. BD ( 1)Cl 3 -Al 8 /124. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 6. BD ( 1)Cl 4 -Al 8 /110. RY*( 3)Al 8 0.90 1.10 0.028 6. BD ( 1)Cl 4 -Al 8 /119. BD*( 1)Cl 2 -Al 8 1.75 0.75 0.033 6. BD ( 1)Cl 4 -Al 8 /121. BD*( 1)Cl 3 -Al 8 1.75 0.75 0.033 6. BD ( 1)Cl 4 -Al 8 /124. BD*( 1)Br 6 -Al 8 0.91 0.84 0.025 7. BD ( 1)Br 5 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.85 0.66 0.032 7. BD ( 1)Br 5 -Al 7 /118. BD*( 1)Cl 2 -Al 7 2.72 0.58 0.036 7. BD ( 1)Br 5 -Al 7 /120. BD*( 1)Cl 3 -Al 7 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 8 /119. BD*( 1)Cl 2 -Al 8 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 8 /121. BD*( 1)Cl 3 -Al 8 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.85 0.66 0.032 10. CR ( 2)Cl 1 / 99. RY*( 1)Al 7 0.54 10.17 0.066 10. CR ( 2)Cl 1 /101. RY*( 3)Al 7 2.01 10.16 0.128 10. CR ( 2)Cl 1 /104. RY*( 6)Al 7 0.66 10.07 0.073 15. CR ( 2)Cl 2 / 99. RY*( 1)Al 7 0.51 10.44 0.065 15. CR ( 2)Cl 2 /100. RY*( 2)Al 7 0.73 10.45 0.079 15. CR ( 2)Cl 2 /108. RY*( 1)Al 8 0.51 10.44 0.065 15. CR ( 2)Cl 2 /109. RY*( 2)Al 8 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 99. RY*( 1)Al 7 0.51 10.44 0.065 20. CR ( 2)Cl 3 /100. RY*( 2)Al 7 0.73 10.45 0.079 20. CR ( 2)Cl 3 /108. RY*( 1)Al 8 0.51 10.44 0.065 20. CR ( 2)Cl 3 /109. RY*( 2)Al 8 0.73 10.45 0.079 25. CR ( 2)Cl 4 /108. RY*( 1)Al 8 0.54 10.17 0.066 25. CR ( 2)Cl 4 /110. RY*( 3)Al 8 2.01 10.16 0.128 25. CR ( 2)Cl 4 /113. RY*( 6)Al 8 0.66 10.07 0.073 30. CR ( 2)Al 7 /119. BD*( 1)Cl 2 -Al 8 0.94 4.80 0.062 30. CR ( 2)Al 7 /121. BD*( 1)Cl 3 -Al 8 0.94 4.80 0.062 35. CR ( 2)Al 8 /118. BD*( 1)Cl 2 -Al 7 0.94 4.80 0.062 35. CR ( 2)Al 8 /120. BD*( 1)Cl 3 -Al 7 0.94 4.80 0.062 39. LP ( 1)Cl 1 / 99. RY*( 1)Al 7 0.60 1.28 0.025 39. LP ( 1)Cl 1 /101. RY*( 3)Al 7 2.50 1.26 0.050 39. LP ( 1)Cl 1 /104. RY*( 6)Al 7 0.92 1.17 0.029 39. LP ( 1)Cl 1 /123. BD*( 1)Br 5 -Al 7 1.23 1.00 0.032 40. LP ( 2)Cl 1 / 91. RY*( 1)Br 5 0.65 4.04 0.047 40. LP ( 2)Cl 1 / 94. RY*( 4)Br 5 0.82 16.06 0.104 40. LP ( 2)Cl 1 / 99. RY*( 1)Al 7 2.50 0.73 0.038 40. LP ( 2)Cl 1 /101. RY*( 3)Al 7 0.72 0.72 0.020 40. LP ( 2)Cl 1 /118. BD*( 1)Cl 2 -Al 7 3.15 0.37 0.031 40. LP ( 2)Cl 1 /120. BD*( 1)Cl 3 -Al 7 3.13 0.37 0.031 40. LP ( 2)Cl 1 /123. BD*( 1)Br 5 -Al 7 7.38 0.45 0.052 41. LP ( 3)Cl 1 /100. RY*( 2)Al 7 1.30 0.73 0.028 41. LP ( 3)Cl 1 /102. RY*( 4)Al 7 1.92 0.75 0.034 41. LP ( 3)Cl 1 /118. BD*( 1)Cl 2 -Al 7 6.23 0.37 0.043 41. LP ( 3)Cl 1 /120. BD*( 1)Cl 3 -Al 7 6.25 0.37 0.044 42. LP ( 1)Cl 2 / 99. RY*( 1)Al 7 0.54 1.19 0.023 42. LP ( 1)Cl 2 /100. RY*( 2)Al 7 1.00 1.20 0.031 42. LP ( 1)Cl 2 /108. RY*( 1)Al 8 0.54 1.19 0.023 42. LP ( 1)Cl 2 /109. RY*( 2)Al 8 1.00 1.20 0.031 43. LP ( 2)Cl 2 /117. BD*( 1)Cl 1 -Al 7 2.94 0.51 0.035 43. LP ( 2)Cl 2 /122. BD*( 1)Cl 4 -Al 8 2.94 0.51 0.035 43. LP ( 2)Cl 2 /123. BD*( 1)Br 5 -Al 7 3.14 0.51 0.036 43. LP ( 2)Cl 2 /124. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 44. LP ( 1)Cl 3 / 99. RY*( 1)Al 7 0.54 1.19 0.023 44. LP ( 1)Cl 3 /100. RY*( 2)Al 7 1.00 1.20 0.031 44. LP ( 1)Cl 3 /108. RY*( 1)Al 8 0.54 1.19 0.023 44. LP ( 1)Cl 3 /109. RY*( 2)Al 8 1.00 1.20 0.031 45. LP ( 2)Cl 3 /117. BD*( 1)Cl 1 -Al 7 2.94 0.51 0.035 45. LP ( 2)Cl 3 /122. BD*( 1)Cl 4 -Al 8 2.94 0.51 0.035 45. LP ( 2)Cl 3 /123. BD*( 1)Br 5 -Al 7 3.14 0.51 0.036 45. LP ( 2)Cl 3 /124. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 46. LP ( 1)Cl 4 /108. RY*( 1)Al 8 0.60 1.28 0.025 46. LP ( 1)Cl 4 /110. RY*( 3)Al 8 2.50 1.26 0.050 46. LP ( 1)Cl 4 /113. RY*( 6)Al 8 0.92 1.17 0.029 46. LP ( 1)Cl 4 /124. BD*( 1)Br 6 -Al 8 1.23 1.00 0.032 47. LP ( 2)Cl 4 / 95. RY*( 1)Br 6 0.65 4.04 0.047 47. LP ( 2)Cl 4 / 98. RY*( 4)Br 6 0.82 16.06 0.104 47. LP ( 2)Cl 4 /108. RY*( 1)Al 8 2.50 0.73 0.038 47. LP ( 2)Cl 4 /110. RY*( 3)Al 8 0.72 0.72 0.020 47. LP ( 2)Cl 4 /119. BD*( 1)Cl 2 -Al 8 3.13 0.37 0.031 47. LP ( 2)Cl 4 /121. BD*( 1)Cl 3 -Al 8 3.15 0.37 0.031 47. LP ( 2)Cl 4 /124. BD*( 1)Br 6 -Al 8 7.38 0.45 0.052 48. LP ( 3)Cl 4 /109. RY*( 2)Al 8 1.30 0.73 0.028 48. LP ( 3)Cl 4 /111. RY*( 4)Al 8 1.92 0.75 0.034 48. LP ( 3)Cl 4 /119. BD*( 1)Cl 2 -Al 8 6.25 0.37 0.044 48. LP ( 3)Cl 4 /121. BD*( 1)Cl 3 -Al 8 6.23 0.37 0.043 49. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.32 0.048 49. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.35 0.106 49. LP ( 1)Br 5 / 99. RY*( 1)Al 7 0.59 1.01 0.022 49. LP ( 1)Br 5 /101. RY*( 3)Al 7 1.42 1.00 0.034 49. LP ( 1)Br 5 /103. RY*( 5)Al 7 1.51 0.97 0.034 49. LP ( 1)Br 5 /117. BD*( 1)Cl 1 -Al 7 0.90 0.73 0.023 50. LP ( 2)Br 5 / 99. RY*( 1)Al 7 1.56 0.70 0.030 50. LP ( 2)Br 5 /104. RY*( 6)Al 7 0.57 0.59 0.017 50. LP ( 2)Br 5 /117. BD*( 1)Cl 1 -Al 7 6.03 0.42 0.045 50. LP ( 2)Br 5 /118. BD*( 1)Cl 2 -Al 7 2.81 0.34 0.028 50. LP ( 2)Br 5 /120. BD*( 1)Cl 3 -Al 7 2.82 0.34 0.028 51. LP ( 3)Br 5 /100. RY*( 2)Al 7 0.97 0.70 0.024 51. LP ( 3)Br 5 /102. RY*( 4)Al 7 1.25 0.71 0.027 51. LP ( 3)Br 5 /118. BD*( 1)Cl 2 -Al 7 5.96 0.34 0.041 51. LP ( 3)Br 5 /120. BD*( 1)Cl 3 -Al 7 5.95 0.34 0.041 52. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.32 0.048 52. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.35 0.106 52. LP ( 1)Br 6 /108. RY*( 1)Al 8 0.59 1.01 0.022 52. LP ( 1)Br 6 /110. RY*( 3)Al 8 1.42 1.00 0.034 52. LP ( 1)Br 6 /112. RY*( 5)Al 8 1.51 0.97 0.034 52. LP ( 1)Br 6 /122. BD*( 1)Cl 4 -Al 8 0.90 0.73 0.023 53. LP ( 2)Br 6 /108. RY*( 1)Al 8 1.56 0.70 0.030 53. LP ( 2)Br 6 /113. RY*( 6)Al 8 0.57 0.59 0.017 53. LP ( 2)Br 6 /119. BD*( 1)Cl 2 -Al 8 2.82 0.34 0.028 53. LP ( 2)Br 6 /121. BD*( 1)Cl 3 -Al 8 2.81 0.34 0.028 53. LP ( 2)Br 6 /122. BD*( 1)Cl 4 -Al 8 6.03 0.42 0.045 54. LP ( 3)Br 6 /109. RY*( 2)Al 8 0.97 0.70 0.024 54. LP ( 3)Br 6 /111. RY*( 4)Al 8 1.25 0.71 0.027 54. LP ( 3)Br 6 /119. BD*( 1)Cl 2 -Al 8 5.95 0.34 0.041 54. LP ( 3)Br 6 /121. BD*( 1)Cl 3 -Al 8 5.96 0.34 0.041 118. BD*( 1)Cl 2 -Al 7 / 67. RY*( 4)Cl 2 0.64 1.01 0.087 118. BD*( 1)Cl 2 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 118. BD*( 1)Cl 2 -Al 7 /100. RY*( 2)Al 7 3.20 0.37 0.109 118. BD*( 1)Cl 2 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.83 0.08 0.034 118. BD*( 1)Cl 2 -Al 7 /123. BD*( 1)Br 5 -Al 7 2.79 0.09 0.043 119. BD*( 1)Cl 2 -Al 8 / 67. RY*( 4)Cl 2 0.65 1.01 0.088 119. BD*( 1)Cl 2 -Al 8 /108. RY*( 1)Al 8 1.29 0.36 0.068 119. BD*( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 119. BD*( 1)Cl 2 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.83 0.08 0.034 119. BD*( 1)Cl 2 -Al 8 /124. BD*( 1)Br 6 -Al 8 2.78 0.09 0.043 120. BD*( 1)Cl 3 -Al 7 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 120. BD*( 1)Cl 3 -Al 7 / 99. RY*( 1)Al 7 1.29 0.36 0.068 120. BD*( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 120. BD*( 1)Cl 3 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.83 0.08 0.034 120. BD*( 1)Cl 3 -Al 7 /123. BD*( 1)Br 5 -Al 7 2.78 0.09 0.043 121. BD*( 1)Cl 3 -Al 8 / 76. RY*( 4)Cl 3 0.64 1.01 0.087 121. BD*( 1)Cl 3 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 121. BD*( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 3.20 0.37 0.109 121. BD*( 1)Cl 3 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.83 0.08 0.034 121. BD*( 1)Cl 3 -Al 8 /124. BD*( 1)Br 6 -Al 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 7 1.97671 -0.72705 118(g),120(g),123(g),101(g) 2. BD ( 1)Cl 2 -Al 7 1.96825 -0.67352 120(g),121(v),123(g),117(g) 119(g),124(v),100(g),114(v) 122(v) 3. BD ( 1)Cl 2 -Al 8 1.96825 -0.67349 121(g),120(v),124(g),122(g) 118(g),123(v),109(g),105(v) 117(v) 4. BD ( 1)Cl 3 -Al 7 1.96825 -0.67349 118(g),119(v),123(g),117(g) 121(g),124(v),100(g),114(v) 122(v) 5. BD ( 1)Cl 3 -Al 8 1.96825 -0.67352 119(g),118(v),124(g),122(g) 120(g),123(v),109(g),105(v) 117(v) 6. BD ( 1)Cl 4 -Al 8 1.97671 -0.72705 121(g),119(g),124(g),110(g) 7. BD ( 1)Br 5 -Al 7 1.96928 -0.55258 120(g),118(g),117(g) 8. BD ( 1)Br 6 -Al 8 1.96928 -0.55258 119(g),121(g),122(g) 9. CR ( 1)Cl 1 2.00000 -100.87475 10. CR ( 2)Cl 1 1.99977 -9.78148 101(v),104(v),99(v) 11. CR ( 3)Cl 1 1.99997 -7.22285 12. CR ( 4)Cl 1 1.99999 -7.22209 13. CR ( 5)Cl 1 1.99995 -7.22528 14. CR ( 1)Cl 2 2.00000 -100.72224 15. CR ( 2)Cl 2 1.99979 -10.05797 100(v),109(v),108(v),99(v) 16. CR ( 3)Cl 2 1.99994 -7.28049 17. CR ( 4)Cl 2 1.99997 -7.27983 18. CR ( 5)Cl 2 1.99999 -7.27663 19. CR ( 1)Cl 3 2.00000 -100.72224 20. CR ( 2)Cl 3 1.99979 -10.05797 109(v),100(v),99(v),108(v) 21. CR ( 3)Cl 3 1.99994 -7.28049 22. CR ( 4)Cl 3 1.99997 -7.27983 23. CR ( 5)Cl 3 1.99999 -7.27663 24. CR ( 1)Cl 4 2.00000 -100.87475 25. CR ( 2)Cl 4 1.99977 -9.78148 110(v),113(v),108(v) 26. CR ( 3)Cl 4 1.99997 -7.22285 27. CR ( 4)Cl 4 1.99999 -7.22209 28. CR ( 5)Cl 4 1.99995 -7.22528 29. CR ( 1)Al 7 2.00000 -55.60932 30. CR ( 2)Al 7 1.99943 -4.77066 119(v),121(v) 31. CR ( 3)Al 7 1.99992 -2.80165 32. CR ( 4)Al 7 1.99991 -2.80331 33. CR ( 5)Al 7 1.99996 -2.79908 34. CR ( 1)Al 8 2.00000 -55.60932 35. CR ( 2)Al 8 1.99943 -4.77066 118(v),120(v) 36. CR ( 3)Al 8 1.99992 -2.80165 37. CR ( 4)Al 8 1.99991 -2.80331 38. CR ( 5)Al 8 1.99996 -2.79908 39. LP ( 1)Cl 1 1.98350 -0.89059 101(v),123(v),104(v),99(v) 40. LP ( 2)Cl 1 1.93149 -0.34148 123(v),118(v),120(v),99(v) 94(r),101(v),91(r) 41. LP ( 3)Cl 1 1.92439 -0.34353 120(v),118(v),102(v),100(v) 42. LP ( 1)Cl 2 1.98243 -0.80879 100(v),109(v),108(v),99(v) 43. LP ( 2)Cl 2 1.95290 -0.39710 123(v),124(v),122(v),117(v) 44. LP ( 1)Cl 3 1.98243 -0.80879 109(v),100(v),99(v),108(v) 45. LP ( 2)Cl 3 1.95290 -0.39710 124(v),123(v),117(v),122(v) 46. LP ( 1)Cl 4 1.98350 -0.89059 110(v),124(v),113(v),108(v) 47. LP ( 2)Cl 4 1.93149 -0.34148 124(v),121(v),119(v),108(v) 98(r),110(v),95(r) 48. LP ( 3)Cl 4 1.92439 -0.34353 119(v),121(v),111(v),109(v) 49. LP ( 1)Br 5 1.97997 -0.62596 103(v),101(v),117(v),94(g) 91(g),99(v) 50. LP ( 2)Br 5 1.92815 -0.31076 117(v),120(v),118(v),99(v) 104(v) 51. LP ( 3)Br 5 1.91962 -0.31209 118(v),120(v),102(v),100(v) 52. LP ( 1)Br 6 1.97997 -0.62596 112(v),110(v),122(v),98(g) 95(g),108(v) 53. LP ( 2)Br 6 1.92815 -0.31076 122(v),119(v),121(v),108(v) 113(v) 54. LP ( 3)Br 6 1.91962 -0.31209 121(v),119(v),111(v),109(v) 55. RY*( 1)Cl 1 0.00027 0.79684 56. RY*( 2)Cl 1 0.00015 0.89405 57. RY*( 3)Cl 1 0.00012 0.57358 58. RY*( 4)Cl 1 0.00011 0.64786 59. RY*( 5)Cl 1 0.00007 0.75537 60. RY*( 6)Cl 1 0.00004 0.71869 61. RY*( 7)Cl 1 0.00001 0.84350 62. RY*( 8)Cl 1 0.00000 0.82291 63. RY*( 9)Cl 1 0.00001 0.73263 64. RY*( 1)Cl 2 0.00039 0.75278 65. RY*( 2)Cl 2 0.00035 0.76799 66. RY*( 3)Cl 2 0.00026 0.80536 67. RY*( 4)Cl 2 0.00026 1.03282 68. RY*( 5)Cl 2 0.00018 0.69465 69. RY*( 6)Cl 2 0.00014 0.67225 70. RY*( 7)Cl 2 0.00015 0.63287 71. RY*( 8)Cl 2 0.00005 0.52113 72. RY*( 9)Cl 2 0.00002 0.77073 73. RY*( 1)Cl 3 0.00039 0.75278 74. RY*( 2)Cl 3 0.00035 0.76799 75. RY*( 3)Cl 3 0.00026 0.80536 76. RY*( 4)Cl 3 0.00026 1.03282 77. RY*( 5)Cl 3 0.00018 0.69465 78. RY*( 6)Cl 3 0.00014 0.67225 79. RY*( 7)Cl 3 0.00015 0.63287 80. RY*( 8)Cl 3 0.00005 0.52113 81. RY*( 9)Cl 3 0.00002 0.77073 82. RY*( 1)Cl 4 0.00027 0.79684 83. RY*( 2)Cl 4 0.00015 0.89405 84. RY*( 3)Cl 4 0.00012 0.57358 85. RY*( 4)Cl 4 0.00011 0.64786 86. RY*( 5)Cl 4 0.00007 0.75537 87. RY*( 6)Cl 4 0.00004 0.71869 88. RY*( 7)Cl 4 0.00001 0.84350 89. RY*( 8)Cl 4 0.00000 0.82291 90. RY*( 9)Cl 4 0.00001 0.73263 91. RY*( 1)Br 5 0.00007 3.69622 92. RY*( 2)Br 5 0.00004 0.55536 93. RY*( 3)Br 5 0.00005 0.80296 94. RY*( 4)Br 5 0.00001 15.72238 95. RY*( 1)Br 6 0.00007 3.69622 96. RY*( 2)Br 6 0.00004 0.55536 97. RY*( 3)Br 6 0.00005 0.80296 98. RY*( 4)Br 6 0.00001 15.72238 99. RY*( 1)Al 7 0.02589 0.38578 100. RY*( 2)Al 7 0.02302 0.39094 101. RY*( 3)Al 7 0.02014 0.37420 102. RY*( 4)Al 7 0.00828 0.40267 103. RY*( 5)Al 7 0.00520 0.34096 104. RY*( 6)Al 7 0.00310 0.28376 105. RY*( 7)Al 7 0.00206 0.20987 106. RY*( 8)Al 7 0.00187 0.36983 107. RY*( 9)Al 7 0.00068 0.19468 108. RY*( 1)Al 8 0.02589 0.38578 109. RY*( 2)Al 8 0.02302 0.39094 110. RY*( 3)Al 8 0.02014 0.37420 111. RY*( 4)Al 8 0.00828 0.40267 112. RY*( 5)Al 8 0.00520 0.34096 113. RY*( 6)Al 8 0.00310 0.28376 114. RY*( 7)Al 8 0.00206 0.20987 115. RY*( 8)Al 8 0.00187 0.36983 116. RY*( 9)Al 8 0.00068 0.19468 117. BD*( 1)Cl 1 -Al 7 0.07894 0.10890 118. BD*( 1)Cl 2 -Al 7 0.13486 0.02588 121(v),119(g),120(g),100(g) 123(g),117(g),99(g),67(g) 119. BD*( 1)Cl 2 -Al 8 0.13486 0.02587 120(v),118(g),121(g),109(g) 124(g),122(g),108(g),67(g) 120. BD*( 1)Cl 3 -Al 7 0.13486 0.02587 119(v),121(g),118(g),100(g) 123(g),117(g),99(g),76(g) 121. BD*( 1)Cl 3 -Al 8 0.13486 0.02588 118(v),120(g),119(g),109(g) 124(g),122(g),108(g),76(g) 122. BD*( 1)Cl 4 -Al 8 0.07894 0.10890 123. BD*( 1)Br 5 -Al 7 0.07480 0.11261 124. BD*( 1)Br 6 -Al 8 0.07480 0.11261 ------------------------------- Total Lewis 162.96707 ( 99.3702%) Valence non-Lewis 0.84693 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Jan-2014\0\ \# rb3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfinput\\Al 2Cl4Br2_5_Gen_MO\\0,1\Cl,0,-2.44119797,-0.06336607,1.87173335\Cl,0,0.1 4376406,1.49382408,-0.08349268\Cl,0,0.17598802,-1.75611786,0.07777991\ Cl,0,2.76094993,-0.19892805,-1.87744612\Br,0,-2.62135008,-0.25473767,- 1.93199419\Br,0,2.94110199,-0.00755573,1.92628152\Al,0,-1.46295235,-0. 14595539,0.02255793\Al,0,1.78270449,-0.11633839,-0.02827072\\Version=E S64L-G09RevD.01\State=1-AG\HF=-2352.4162924\RMSD=4.536e-09\Dipole=0.,0 .,0.\Quadrupole=-4.006348,6.3456152,-2.3392672,-0.1221395,-0.4081043,- 0.4380966\PG=CI [X(Al2Br2Cl4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 52.9 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 15:06:12 2014.