Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14404. 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: EM64W-G09RevD.01 13-Apr-2013 16-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Trans Br, bridging Cl FREQ -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50399 -0.60923 0.00004 Al -1.50395 0.60918 -0.00004 Cl -1.74753 2.68874 0.00003 Br 3.29206 0.79673 -0.00001 Cl -0.00004 -0.00009 -1.62731 Cl 0. -0.00012 1.6273 Br -3.29218 -0.79659 0.00001 Cl 1.74778 -2.68877 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 -1.747532 2.688741 0.000031 4 35 0 3.292062 0.796726 -0.000007 5 17 0 -0.000042 -0.000085 -1.627314 6 17 0 0.000003 -0.000121 1.627295 7 35 0 -3.292178 -0.796590 0.000006 8 17 0 1.747783 -2.688771 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 4.631305 2.093783 0.000000 4 Br 2.274628 4.799678 5.383050 0.000000 5 Cl 2.298141 2.298034 3.596075 3.757790 0.000000 6 Cl 2.298026 2.298115 3.596088 3.757756 3.254609 7 Br 4.799821 2.274628 3.812278 6.774280 3.757759 8 Cl 2.093782 4.631438 6.413647 3.812281 3.596113 6 7 8 6 Cl 0.000000 7 Br 3.757777 0.000000 8 Cl 3.596068 5.383452 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503985 0.609231 -0.000044 2 13 0 -1.503950 -0.609175 0.000039 3 17 0 -1.747532 -2.688741 -0.000031 4 35 0 3.292062 -0.796726 0.000007 5 17 0 -0.000042 0.000085 1.627314 6 17 0 0.000003 0.000121 -1.627295 7 35 0 -3.292178 0.796590 -0.000006 8 17 0 1.747783 2.688771 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9691178186 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31161987. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.62D+01 3.20D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 9.31D+00 8.52D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.78D-01 1.13D-01. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 4.10D-03 1.18D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 6.29D-06 5.22D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 9.39D-09 2.31D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.02D-11 6.64D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.16D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 152 with 27 vectors. Isotropic polarizability for W= 0.000000 104.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. 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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 101 102 103 104 105 101 3PX 0.51260 102 3PY 0.00000 0.54528 103 3PZ 0.00000 0.00000 0.57945 104 4PX 0.27837 0.00000 0.00000 0.33285 105 4PY 0.00000 0.31268 0.00000 0.00000 0.39474 106 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 107 8 Cl 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 0.00000 110 2PY 0.00000 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 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 -0.00002 0.00000 117 4PX 0.00000 0.00000 0.00000 0.00002 0.00001 118 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000 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 106 107 108 109 110 106 4PZ 0.50414 107 8 Cl 1S 0.00000 2.16355 108 2S 0.00000 -0.16755 2.40727 109 2PX 0.00000 0.00000 0.00000 2.11869 110 2PY 0.00000 0.00000 0.00000 0.00000 2.09584 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16597 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.11019 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.08968 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00273 -0.07809 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01600 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.00985 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 2.11783 112 3S 0.00000 1.15284 113 3PX 0.00000 0.00000 1.01693 114 3PY 0.00000 0.00000 0.00000 0.84547 115 3PZ -0.10920 0.00000 0.00000 0.00000 1.00517 116 4S 0.00000 0.40529 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.32453 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.19052 0.00000 119 4PZ -0.01622 0.00000 0.00000 0.00000 0.33242 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 0.24045 117 4PX 0.00000 0.26827 118 4PY 0.00000 0.00000 0.11398 119 4PZ 0.00000 0.00000 0.00000 0.28446 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00004 122 5D-1 0.00000 0.00116 123 5D+2 0.00000 0.00000 0.00184 124 5D-2 0.00000 0.00000 0.00000 0.00120 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83723 7 3PX 0.44323 8 3PY 0.50334 9 3PZ 0.33156 10 4S -0.06849 11 4PX 0.07097 12 4PY 0.02797 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.07163 16 5D-1 0.05285 17 5D+2 0.08306 18 5D-2 0.08668 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83722 25 3PX 0.44324 26 3PY 0.50333 27 3PZ 0.33156 28 4S -0.06849 29 4PX 0.07096 30 4PY 0.02798 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.07163 34 5D-1 0.05285 35 5D+2 0.08306 36 5D-2 0.08668 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99156 40 2PY 1.98994 41 2PZ 1.99163 42 3S 1.40945 43 3PX 1.26790 44 3PY 1.11648 45 3PZ 1.25880 46 4S 0.52492 47 4PX 0.61307 48 4PY 0.37702 49 4PZ 0.63514 50 5D 0 0.00176 51 5D+1 0.00008 52 5D-1 0.00207 53 5D+2 0.00513 54 5D-2 0.00236 55 4 Br 1S 0.48107 56 2S 1.47918 57 3PX 0.87995 58 3PY 0.92128 59 3PZ 0.96788 60 4PX 0.71448 61 4PY 0.78833 62 4PZ 0.91756 63 5 Cl 1S 1.99964 64 2S 1.99720 65 2PX 1.99029 66 2PY 1.99166 67 2PZ 1.99077 68 3S 1.41453 69 3PX 1.18678 70 3PY 1.28866 71 3PZ 1.20444 72 4S 0.52858 73 4PX 0.47478 74 4PY 0.59798 75 4PZ 0.47993 76 5D 0 0.00321 77 5D+1 0.00641 78 5D-1 0.00242 79 5D+2 0.00090 80 5D-2 0.00082 81 6 Cl 1S 1.99964 82 2S 1.99720 83 2PX 1.99029 84 2PY 1.99166 85 2PZ 1.99077 86 3S 1.41454 87 3PX 1.18678 88 3PY 1.28867 89 3PZ 1.20444 90 4S 0.52857 91 4PX 0.47477 92 4PY 0.59798 93 4PZ 0.47992 94 5D 0 0.00321 95 5D+1 0.00641 96 5D-1 0.00242 97 5D+2 0.00090 98 5D-2 0.00082 99 7 Br 1S 0.48107 100 2S 1.47918 101 3PX 0.87994 102 3PY 0.92130 103 3PZ 0.96788 104 4PX 0.71445 105 4PY 0.78837 106 4PZ 0.91756 107 8 Cl 1S 1.99965 108 2S 1.99704 109 2PX 1.99156 110 2PY 1.98994 111 2PZ 1.99163 112 3S 1.40945 113 3PX 1.26790 114 3PY 1.11648 115 3PZ 1.25880 116 4S 0.52492 117 4PX 0.61306 118 4PY 0.37703 119 4PZ 0.63514 120 5D 0 0.00176 121 5D+1 0.00008 122 5D-1 0.00207 123 5D+2 0.00513 124 5D-2 0.00236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 -0.004646 0.448372 0.199152 0.199194 2 Al -0.044004 11.291023 0.419847 -0.001671 0.199192 0.199156 3 Cl -0.004646 0.419847 16.823166 0.000001 -0.018517 -0.018516 4 Br 0.448372 -0.001671 0.000001 6.756364 -0.018000 -0.018001 5 Cl 0.199152 0.199192 -0.018517 -0.018000 16.883730 -0.050041 6 Cl 0.199194 0.199156 -0.018516 -0.018001 -0.050041 16.883710 7 Br -0.001672 0.448375 -0.017330 -0.000003 -0.018001 -0.018000 8 Cl 0.419848 -0.004646 -0.000003 -0.017330 -0.018515 -0.018517 7 8 1 Al -0.001672 0.419848 2 Al 0.448375 -0.004646 3 Cl -0.017330 -0.000003 4 Br -0.000003 -0.017330 5 Cl -0.018001 -0.018515 6 Cl -0.018000 -0.018517 7 Br 6.756364 0.000001 8 Cl 0.000001 16.823162 Mulliken charges: 1 1 Al 0.492734 2 Al 0.492727 3 Cl -0.184004 4 Br -0.149733 5 Cl -0.159002 6 Cl -0.158987 7 Br -0.149734 8 Cl -0.184001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492734 2 Al 0.492727 3 Cl -0.184004 4 Br -0.149733 5 Cl -0.159002 6 Cl -0.158987 7 Br -0.149734 8 Cl -0.184001 APT charges: 1 1 Al 1.822572 2 Al 1.822568 3 Cl -0.580746 4 Br -0.519506 5 Cl -0.722317 6 Cl -0.722313 7 Br -0.519510 8 Cl -0.580748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822572 2 Al 1.822568 3 Cl -0.580746 4 Br -0.519506 5 Cl -0.722317 6 Cl -0.722313 7 Br -0.519510 8 Cl -0.580748 Electronic spatial extent (au): = 2636.8346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0050 ZZZ= -0.0003 XYY= -0.0020 XXY= -0.0021 XXZ= 0.0000 XZZ= -0.0013 YZZ= -0.0013 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9547 YYYY= -1434.0187 ZZZZ= -521.3806 XXXY= -194.1657 XXXZ= 0.0006 YYYX= -216.1930 YYYZ= 0.0002 ZZZX= 0.0016 ZZZY= -0.0006 XXYY= -743.5481 XXZZ= -568.9874 YYZZ= -325.7472 XXYZ= -0.0018 YYXZ= 0.0006 ZZXY= -54.2078 N-N= 8.239691178186D+02 E-N=-7.231366160785D+03 KE= 2.329924572063D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591848 137.057728 2 O -101.591827 137.060756 3 O -101.537208 137.060080 4 O -101.537201 137.061006 5 O -56.163470 79.221816 6 O -56.163452 79.224130 7 O -9.527576 21.697827 8 O -9.527520 21.705342 9 O -9.470975 21.704215 10 O -9.470956 21.706693 11 O -7.285548 20.529887 12 O -7.285533 20.532878 13 O -7.284668 20.537450 14 O -7.284660 20.539942 15 O -7.281239 20.542532 16 O -7.281208 20.547690 17 O -7.230593 20.535308 18 O -7.230591 20.535470 19 O -7.225930 20.546451 20 O -7.225927 20.546805 21 O -7.225717 20.544116 22 O -7.225708 20.545549 23 O -4.251311 10.834696 24 O -4.251295 10.838061 25 O -2.805298 9.814132 26 O -2.805296 9.814074 27 O -2.804510 9.805532 28 O -2.804478 9.805799 29 O -2.802799 9.804090 30 O -2.802789 9.805575 31 O -0.910684 2.878628 32 O -0.887781 3.150179 33 O -0.837272 3.022730 34 O -0.835532 3.070289 35 O -0.780313 0.524499 36 O -0.779303 0.532374 37 O -0.511239 1.854228 38 O -0.508477 2.054046 39 O -0.463946 2.082268 40 O -0.433522 1.941545 41 O -0.429975 1.975833 42 O -0.412376 2.468836 43 O -0.408926 2.056247 44 O -0.401425 2.255173 45 O -0.388596 1.284501 46 O -0.371792 1.568432 47 O -0.356631 2.125229 48 O -0.352712 1.983157 49 O -0.349312 2.056043 50 O -0.348234 2.295450 51 O -0.325843 0.731641 52 O -0.320536 0.794612 53 O -0.320364 0.850323 54 O -0.318453 0.900392 55 V -0.063851 1.934966 56 V -0.047685 2.318656 57 V -0.032062 1.323850 58 V 0.014079 1.011459 59 V 0.019711 1.488473 60 V 0.028059 1.484303 61 V 0.030347 1.265351 62 V 0.050564 1.090786 63 V 0.084277 1.049463 64 V 0.115442 1.120795 65 V 0.132421 1.262618 66 V 0.146178 1.227094 67 V 0.151814 1.472921 68 V 0.169567 1.452430 69 V 0.183242 1.455116 70 V 0.196167 0.995003 71 V 0.279017 1.479965 72 V 0.329429 1.758009 73 V 0.330167 2.238548 74 V 0.332462 1.668552 75 V 0.336740 1.487610 76 V 0.351943 1.518603 77 V 0.372585 1.272103 78 V 0.374230 1.341080 79 V 0.378302 2.008457 80 V 0.412332 2.011161 81 V 0.433748 1.719140 82 V 0.441348 1.611923 83 V 0.474253 2.241027 84 V 0.478728 2.156054 85 V 0.493687 2.501138 86 V 0.525235 1.691533 87 V 0.532684 2.206640 88 V 0.533138 2.741437 89 V 0.535848 1.856409 90 V 0.543437 2.414895 91 V 0.552000 2.535163 92 V 0.553771 2.901858 93 V 0.588533 1.640038 94 V 0.617924 2.013481 95 V 0.619412 2.106106 96 V 0.634758 3.017660 97 V 0.639544 2.281783 98 V 0.645677 2.179907 99 V 0.646768 1.888629 100 V 0.670472 3.288178 101 V 0.688836 2.780741 102 V 0.743170 2.605928 103 V 0.798332 2.667762 104 V 0.805407 2.650497 105 V 0.818514 2.694602 106 V 0.844569 2.686103 107 V 0.846834 2.637831 108 V 0.848049 2.657062 109 V 0.855006 2.642696 110 V 0.856550 2.640622 111 V 0.867357 2.667387 112 V 0.898138 2.660189 113 V 0.950961 2.669282 114 V 0.954686 2.688925 115 V 0.968959 2.734214 116 V 0.979931 2.694586 117 V 1.051610 3.076388 118 V 1.065643 3.292065 119 V 1.092002 2.864107 120 V 1.144658 2.931231 121 V 1.255259 3.174449 122 V 1.258473 3.168076 123 V 19.297694 4.376304 124 V 19.409941 4.380304 Total kinetic energy from orbitals= 2.329924572063D+03 Exact polarizability: 124.309 -7.243 112.024 0.000 0.000 78.170 Approx polarizability: 156.627 -19.620 158.274 0.001 0.000 111.062 ******************************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: Trans Br, bridging Cl FREQ Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60922 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18501 5 Al 1 px Cor( 2p) 1.99993 -2.80153 6 Al 1 px Val( 3p) 0.33537 -0.02356 7 Al 1 px Ryd( 4p) 0.00697 0.20403 8 Al 1 py Cor( 2p) 1.99995 -2.79920 9 Al 1 py Val( 3p) 0.34201 -0.02038 10 Al 1 py Ryd( 4p) 0.00827 0.20707 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06806 13 Al 1 pz Ryd( 4p) 0.00416 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48054 15 Al 1 dxz Ryd( 3d) 0.01047 0.48622 16 Al 1 dyz Ryd( 3d) 0.00894 0.42105 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49908 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18500 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33537 -0.02355 25 Al 2 px Ryd( 4p) 0.00697 0.20405 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34201 -0.02038 28 Al 2 py Ryd( 4p) 0.00827 0.20706 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06805 31 Al 2 pz Ryd( 4p) 0.00416 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48053 33 Al 2 dxz Ryd( 3d) 0.01047 0.48621 34 Al 2 dyz Ryd( 3d) 0.00894 0.42106 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49909 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.87470 38 Cl 3 S Cor( 2S) 1.99977 -9.78038 39 Cl 3 S Val( 3S) 1.88587 -1.09761 40 Cl 3 S Ryd( 4S) 0.00018 0.68561 41 Cl 3 px Cor( 2p) 1.99998 -7.22189 42 Cl 3 px Val( 3p) 1.92720 -0.34161 43 Cl 3 px Ryd( 4p) 0.00030 0.56030 44 Cl 3 py Cor( 2p) 1.99994 -7.22620 45 Cl 3 py Val( 3p) 1.74401 -0.37617 46 Cl 3 py Ryd( 4p) 0.00127 0.48546 47 Cl 3 pz Cor( 2p) 1.99999 -7.22206 48 Cl 3 pz Val( 3p) 1.92295 -0.34330 49 Cl 3 pz Ryd( 4p) 0.00035 0.50878 50 Cl 3 dxy Ryd( 3d) 0.00141 0.89583 51 Cl 3 dxz Ryd( 3d) 0.00003 0.85193 52 Cl 3 dyz Ryd( 3d) 0.00127 0.88601 53 Cl 3 dx2y2 Ryd( 3d) 0.00248 1.00808 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90602 55 Br 4 S Val( 4S) 1.89090 -0.71012 56 Br 4 S Ryd( 5S) 0.00002 19.04884 57 Br 4 px Val( 4p) 1.75787 -0.32307 58 Br 4 px Ryd( 5p) 0.00066 0.60299 59 Br 4 py Val( 4p) 1.82769 -0.31836 60 Br 4 py Ryd( 5p) 0.00057 0.57335 61 Br 4 pz Val( 4p) 1.91942 -0.31196 62 Br 4 pz Ryd( 5p) 0.00023 0.55460 63 Cl 5 S Cor( 1S) 2.00000 -100.72240 64 Cl 5 S Cor( 2S) 1.99979 -10.05679 65 Cl 5 S Val( 3S) 1.86629 -1.13332 66 Cl 5 S Ryd( 4S) 0.00066 0.70254 67 Cl 5 px Cor( 2p) 1.99994 -7.28005 68 Cl 5 px Val( 3p) 1.78948 -0.41278 69 Cl 5 px Ryd( 4p) 0.00015 0.62427 70 Cl 5 py Cor( 2p) 1.99998 -7.27719 71 Cl 5 py Val( 3p) 1.92634 -0.39962 72 Cl 5 py Ryd( 4p) 0.00013 0.52810 73 Cl 5 pz Cor( 2p) 1.99997 -7.27991 74 Cl 5 pz Val( 3p) 1.84078 -0.42394 75 Cl 5 pz Ryd( 4p) 0.00024 0.52240 76 Cl 5 dxy Ryd( 3d) 0.00036 0.83425 77 Cl 5 dxz Ryd( 3d) 0.00316 0.93979 78 Cl 5 dyz Ryd( 3d) 0.00151 0.83024 79 Cl 5 dx2y2 Ryd( 3d) 0.00040 0.83588 80 Cl 5 dz2 Ryd( 3d) 0.00193 0.83365 81 Cl 6 S Cor( 1S) 2.00000 -100.72240 82 Cl 6 S Cor( 2S) 1.99979 -10.05679 83 Cl 6 S Val( 3S) 1.86629 -1.13332 84 Cl 6 S Ryd( 4S) 0.00066 0.70254 85 Cl 6 px Cor( 2p) 1.99994 -7.28006 86 Cl 6 px Val( 3p) 1.78948 -0.41278 87 Cl 6 px Ryd( 4p) 0.00015 0.62427 88 Cl 6 py Cor( 2p) 1.99998 -7.27719 89 Cl 6 py Val( 3p) 1.92633 -0.39962 90 Cl 6 py Ryd( 4p) 0.00013 0.52809 91 Cl 6 pz Cor( 2p) 1.99997 -7.27991 92 Cl 6 pz Val( 3p) 1.84078 -0.42394 93 Cl 6 pz Ryd( 4p) 0.00024 0.52239 94 Cl 6 dxy Ryd( 3d) 0.00036 0.83425 95 Cl 6 dxz Ryd( 3d) 0.00316 0.93979 96 Cl 6 dyz Ryd( 3d) 0.00151 0.83024 97 Cl 6 dx2y2 Ryd( 3d) 0.00040 0.83588 98 Cl 6 dz2 Ryd( 3d) 0.00193 0.83365 99 Br 7 S Val( 4S) 1.89090 -0.71012 100 Br 7 S Ryd( 5S) 0.00002 19.04883 101 Br 7 px Val( 4p) 1.75784 -0.32307 102 Br 7 px Ryd( 5p) 0.00066 0.60299 103 Br 7 py Val( 4p) 1.82772 -0.31836 104 Br 7 py Ryd( 5p) 0.00057 0.57336 105 Br 7 pz Val( 4p) 1.91942 -0.31196 106 Br 7 pz Ryd( 5p) 0.00023 0.55460 107 Cl 8 S Cor( 1S) 2.00000 -100.87470 108 Cl 8 S Cor( 2S) 1.99977 -9.78038 109 Cl 8 S Val( 3S) 1.88587 -1.09761 110 Cl 8 S Ryd( 4S) 0.00018 0.68560 111 Cl 8 px Cor( 2p) 1.99998 -7.22189 112 Cl 8 px Val( 3p) 1.92719 -0.34162 113 Cl 8 px Ryd( 4p) 0.00030 0.56030 114 Cl 8 py Cor( 2p) 1.99994 -7.22621 115 Cl 8 py Val( 3p) 1.74401 -0.37618 116 Cl 8 py Ryd( 4p) 0.00127 0.48546 117 Cl 8 pz Cor( 2p) 1.99999 -7.22206 118 Cl 8 pz Val( 3p) 1.92295 -0.34330 119 Cl 8 pz Ryd( 4p) 0.00035 0.50878 120 Cl 8 dxy Ryd( 3d) 0.00141 0.89584 121 Cl 8 dxz Ryd( 3d) 0.00003 0.85193 122 Cl 8 dyz Ryd( 3d) 0.00127 0.88601 123 Cl 8 dx2y2 Ryd( 3d) 0.00248 1.00806 124 Cl 8 dz2 Ryd( 3d) 0.00084 0.90602 [ 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 1.31632 9.99924 1.60994 0.07451 11.68368 Al 2 1.31631 9.99924 1.60994 0.07451 11.68369 Cl 3 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 4 -0.39736 28.00000 7.39588 0.00147 35.39736 Cl 5 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 6 -0.43110 9.99969 7.42288 0.00854 17.43110 Br 7 -0.39736 28.00000 7.39589 0.00147 35.39736 Cl 8 -0.48785 9.99968 7.48003 0.00814 17.48785 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 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( 1.89)3p( 5.59)3d( 0.01) Br 4 [core]4S( 1.89)4p( 5.50) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96695 1.03305 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 46.96976 ( 97.854% of 48) ================== ============================ Total Lewis 162.96695 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03305 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96928) BD ( 1)Al 1 -Br 4 ( 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 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 2. (1.96823) BD ( 1)Al 1 -Cl 5 ( 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 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 3. (1.96824) BD ( 1)Al 1 -Cl 6 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 4. (1.97671) BD ( 1)Al 1 -Cl 8 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 8 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 5. (1.97671) BD ( 1)Al 2 -Cl 3 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 6. (1.96824) BD ( 1)Al 2 -Cl 5 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 7. (1.96823) BD ( 1)Al 2 -Cl 6 ( 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 0.4960 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 8. (1.96928) BD ( 1)Al 2 -Br 7 ( 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 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 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 -0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) 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 0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 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 -0.0001 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. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 5 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. (1.99994) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99998) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 5 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. (1.99979) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99994) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0555 0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 40. (1.93152) LP ( 2)Cl 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 0.1166 0.0012 0.0000 -0.0002 0.0000 -0.0240 0.0000 0.0000 -0.0067 0.0004 41. (1.92442) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 0.0248 0.0000 0.0000 42. (1.97997) LP ( 1)Br 4 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3539 0.0014 -0.3029 -0.0012 0.0000 0.0000 43. (1.92813) LP ( 2)Br 4 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.6193 -0.0055 0.7848 -0.0068 0.0002 0.0000 44. (1.91961) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 45. (1.98242) LP ( 1)Cl 5 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 46. (1.95287) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3679 -0.0020 -0.0001 0.9296 0.0054 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0215 0.0000 0.0000 47. (1.98242) LP ( 1)Cl 6 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0003 0.0000 0.0000 0.0003 -0.0171 48. (1.95287) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3679 -0.0020 -0.0001 0.9296 0.0054 0.0000 0.0000 0.0000 0.0000 -0.0084 0.0215 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.3540 -0.0014 0.3029 0.0012 0.0000 0.0000 50. (1.92813) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.6192 0.0055 -0.7849 0.0068 -0.0002 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 1.0000 -0.0099 52. (1.98350) LP ( 1)Cl 8 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0556 -0.0003 0.0002 0.5356 -0.0083 0.0000 0.0000 0.0000 -0.0027 0.0000 0.0000 0.0109 0.0066 53. (1.93152) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 -0.1167 -0.0012 0.0000 0.0002 0.0000 -0.0239 0.0000 0.0000 -0.0067 0.0004 54. (1.92441) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 -0.0248 0.0000 0.0000 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1870 -0.3877 0.0000 0.0679 -0.1182 0.0000 0.0001 -0.0001 0.6209 0.0003 0.0001 0.5703 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 -0.0002 0.8177 0.3643 -0.0002 -0.0001 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 0.0590 -0.2092 0.0000 -0.1649 0.5405 0.0000 0.0000 0.0000 0.5299 0.0000 0.0001 -0.5930 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.72( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0003 0.1093 0.0000 -0.3608 0.9262 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.82( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 -0.0193 -0.5861 0.0000 0.0347 0.5506 0.0000 0.0000 0.0000 -0.5200 0.0000 0.0000 0.2318 0.0916 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.86%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0078 -0.4363 0.0000 -0.0148 -0.5366 0.0000 0.0000 -0.0002 -0.1551 -0.0001 0.0000 -0.4851 0.4648 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0002 0.0000 0.0240 0.9132 0.0000 0.4037 0.0495 -0.0001 -0.0002 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.90%)d 8.18( 66.92%) 0.0000 0.0000 -0.0222 0.2851 0.0000 -0.0506 -0.4033 0.0000 -0.0240 -0.2885 0.0000 0.0000 -0.0003 0.0817 -0.0001 0.0000 0.0006 -0.8139 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3266 0.0000 0.0237 0.1249 0.0000 0.0000 -0.0001 0.0631 0.0000 0.0000 0.0707 0.1215 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1870 0.3877 0.0000 -0.0679 0.1183 0.0000 -0.0001 0.0001 0.6209 0.0002 0.0001 0.5702 0.2899 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 -0.0002 0.8177 0.3644 -0.0002 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0163 0.0000 -0.0591 0.2093 0.0000 0.1649 -0.5404 0.0000 0.0000 0.0000 0.5298 0.0000 0.0001 -0.5930 -0.0281 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.73( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 -0.1093 0.0000 -0.3609 0.9262 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.83( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 0.0193 0.5862 0.0000 -0.0347 -0.5506 0.0000 0.0000 0.0000 -0.5200 0.0000 0.0000 0.2319 0.0916 69. (0.00311) RY*( 6)Al 2 s( 4.59%)p10.42( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4362 0.0000 0.0148 0.5367 0.0000 0.0000 0.0002 -0.1552 -0.0001 0.0000 -0.4851 0.4649 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 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 -0.0240 -0.9132 0.0000 0.4037 0.0496 -0.0001 -0.0001 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.04( 24.91%)d 8.18( 66.91%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4033 0.0000 0.0240 0.2886 0.0000 0.0000 0.0003 0.0817 -0.0001 0.0000 0.0005 -0.8139 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3265 0.0000 -0.0237 -0.1249 0.0000 0.0000 0.0001 0.0631 0.0000 0.0000 0.0707 0.1215 73. (0.00027) RY*( 1)Cl 3 s( 60.64%)p 0.15( 9.08%)d 0.50( 30.28%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2045 0.0000 0.0079 0.2208 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.0731 0.1097 74. (0.00015) RY*( 2)Cl 3 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2818 0.0000 0.0050 0.4671 0.0000 -0.0292 -0.0575 0.0000 0.0000 -0.0001 -0.4036 0.0000 0.0001 -0.6345 -0.3643 75. (0.00011) RY*( 3)Cl 3 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6786 0.0000 0.0719 0.7309 0.0001 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.17%)p50.84( 59.28%)d33.92( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0056 0.0000 0.0356 0.7689 0.0000 0.0000 0.0000 -0.5509 0.0000 0.0000 0.1999 0.2282 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 78. (0.00004) RY*( 6)Cl 3 s( 7.17%)p10.03( 71.91%)d 2.92( 20.92%) 79. (0.00001) RY*( 7)Cl 3 s( 21.09%)p 1.33( 28.04%)d 2.41( 50.88%) 80. (0.00001) RY*( 8)Cl 3 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 81. (0.00000) RY*( 9)Cl 3 s( 2.01%)p 4.83( 9.70%)d43.91( 88.29%) 82. (0.00007) RY*( 1)Br 4 s( 13.24%)p 6.55( 86.76%) 83. (0.00005) RY*( 2)Br 4 s( 2.69%)p36.14( 97.31%) 84. (0.00004) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 85. (0.00001) RY*( 4)Br 4 s( 84.08%)p 0.19( 15.92%) 86. (0.00039) RY*( 1)Cl 5 s( 0.35%)p25.64( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2996 0.2240 0.0000 0.0000 0.4021 -0.8333 87. (0.00035) RY*( 2)Cl 5 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3831 0.2268 -0.0001 0.0000 -0.3433 0.0913 88. (0.00026) RY*( 3)Cl 5 s( 10.70%)p 0.32( 3.44%)d 8.02( 85.86%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0073 -0.1853 -0.7220 0.0000 -0.0001 0.5570 0.1644 89. (0.00026) RY*( 4)Cl 5 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0393 -0.2784 0.0000 0.0148 -0.1273 0.0000 0.0000 0.0000 0.0000 0.8990 0.3102 0.0000 0.0000 90. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6240 0.0000 0.0124 -0.2908 0.0000 0.0000 -0.0001 -0.0001 -0.4344 0.5805 0.0000 -0.0001 91. (0.00014) RY*( 6)Cl 5 s( 0.00%)p 1.00( 43.60%)d 1.29( 56.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 0.5621 0.0000 0.0183 0.3460 0.0000 0.0000 0.0000 -0.0001 -0.0362 0.7501 0.0000 0.0000 92. (0.00014) RY*( 7)Cl 5 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0220 0.6085 0.4472 0.0000 0.0000 0.5196 0.1770 93. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 94. (0.00002) RY*( 9)Cl 5 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 95. (0.00039) RY*( 1)Cl 6 s( 0.35%)p25.74( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0592 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2995 0.2240 0.0000 0.0000 0.4022 -0.8333 96. (0.00035) RY*( 2)Cl 6 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0105 0.3831 0.2268 -0.0001 0.0000 -0.3433 0.0911 97. (0.00026) RY*( 3)Cl 6 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.85%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1853 -0.7219 0.0001 -0.0001 0.5570 0.1644 98. (0.00026) RY*( 4)Cl 6 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0393 0.2783 0.0000 -0.0148 0.1273 0.0000 0.0000 0.0001 0.0000 0.8991 0.3102 0.0000 0.0000 99. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0132 0.6240 0.0000 -0.0124 0.2907 0.0000 0.0000 -0.0001 0.0000 -0.4343 0.5806 0.0002 0.0001 100. (0.00014) RY*( 6)Cl 6 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0037 0.5621 0.0000 0.0183 0.3461 0.0000 0.0000 0.0000 0.0000 0.0362 -0.7500 0.0000 -0.0001 101. (0.00014) RY*( 7)Cl 6 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6085 0.4472 0.0001 -0.0001 0.5196 0.1771 102. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 103. (0.00002) RY*( 9)Cl 6 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 104. (0.00007) RY*( 1)Br 7 s( 13.24%)p 6.55( 86.76%) 105. (0.00005) RY*( 2)Br 7 s( 2.69%)p36.18( 97.31%) 106. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 107. (0.00001) RY*( 4)Br 7 s( 84.08%)p 0.19( 15.92%) 108. (0.00027) RY*( 1)Cl 8 s( 60.64%)p 0.15( 9.09%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7787 0.0000 0.0149 -0.2046 0.0000 -0.0079 -0.2208 0.0000 0.0000 0.0000 0.5342 0.0000 0.0000 0.0732 0.1097 109. (0.00015) RY*( 2)Cl 8 s( 7.95%)p 2.80( 22.24%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2818 0.0000 -0.0050 -0.4671 0.0000 0.0292 0.0576 0.0000 0.0000 0.0001 -0.4035 0.0000 0.0001 -0.6346 -0.3643 110. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6786 0.0000 0.0720 0.7309 0.0001 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 1.17%)p50.85( 59.28%)d33.93( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0056 0.0000 -0.0356 -0.7689 0.0000 0.0000 0.0000 -0.5509 0.0000 0.0000 0.1998 0.2282 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 113. (0.00004) RY*( 6)Cl 8 s( 7.17%)p10.03( 71.90%)d 2.92( 20.93%) 114. (0.00001) RY*( 7)Cl 8 s( 21.09%)p 1.33( 28.04%)d 2.41( 50.88%) 115. (0.00001) RY*( 8)Cl 8 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 116. (0.00000) RY*( 9)Cl 8 s( 2.01%)p 4.82( 9.70%)d43.88( 88.29%) 117. (0.07480) BD*( 1)Al 1 -Br 4 ( 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 -0.0001 -0.6689 -0.0475 0.0000 0.4766 0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 4 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 118. (0.13488) BD*( 1)Al 1 -Cl 5 ( 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 0.4960 0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3472*Cl 5 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 0.0115 -0.0075 -0.0175 119. (0.13486) BD*( 1)Al 1 -Cl 6 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6569 0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 0.0115 0.0075 0.0175 120. (0.07897) BD*( 1)Al 1 -Cl 8 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.1359 -0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 -0.0235 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 8 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 0.0363 0.0212 121. (0.07897) BD*( 1)Al 2 -Cl 3 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.1358 -0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 3 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.1027 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 -0.0363 -0.0212 122. (0.13486) BD*( 1)Al 2 -Cl 5 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 5 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6568 0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 -0.0115 -0.0075 -0.0175 123. (0.13488) BD*( 1)Al 2 -Cl 6 ( 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 0.4960 0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 6 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.6569 -0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 -0.0115 0.0075 0.0175 124. (0.07480) BD*( 1)Al 2 -Br 7 ( 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 -0.0001 -0.6689 -0.0475 0.0000 0.4765 0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7006 0.0182 -0.5404 -0.0170 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 4 90.0 321.8 90.0 324.4 2.6 -- -- -- 2. BD ( 1)Al 1 -Cl 5 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 3. BD ( 1)Al 1 -Cl 6 135.1 202.0 143.1 202.4 8.0 53.8 21.6 8.9 4. BD ( 1)Al 1 -Cl 8 90.0 83.3 90.0 80.6 2.7 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.0 263.3 90.0 260.6 2.7 -- -- -- 6. BD ( 1)Al 2 -Cl 5 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 7. BD ( 1)Al 2 -Cl 6 135.1 22.1 143.1 22.5 8.0 53.8 201.6 8.9 8. BD ( 1)Al 2 -Br 7 90.0 141.8 90.0 144.4 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 90.0 264.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 173.3 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 51.7 -- -- -- -- 44. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 111.6 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 111.6 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 231.7 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 84.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 353.3 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 118. BD*( 1)Al 1 -Cl 5 44.9 202.0 36.9 202.4 8.0 126.2 21.6 8.9 119. BD*( 1)Al 1 -Cl 6 135.1 202.0 143.1 202.4 8.0 53.8 21.6 8.9 122. BD*( 1)Al 2 -Cl 5 44.9 22.1 36.9 22.5 8.0 126.2 201.6 8.9 123. BD*( 1)Al 2 -Cl 6 135.1 22.1 143.1 22.5 8.0 53.8 201.6 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 -Br 4 /118. BD*( 1)Al 1 -Cl 5 2.72 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 6 2.72 0.58 0.036 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.85 0.66 0.032 2. BD ( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 5 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 8 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 5 /122. BD*( 1)Al 2 -Cl 5 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 5 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 0.54 1.06 0.021 3. BD ( 1)Al 1 -Cl 6 / 70. RY*( 7)Al 2 0.53 0.88 0.019 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 1.23 0.79 0.028 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.86 0.70 0.041 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 1.13 0.78 0.027 3. BD ( 1)Al 1 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.51 0.78 0.018 3. BD ( 1)Al 1 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.33 0.70 0.037 3. BD ( 1)Al 1 -Cl 6 /123. BD*( 1)Al 2 -Cl 6 0.89 0.70 0.023 3. BD ( 1)Al 1 -Cl 6 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.10 0.028 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 0.91 0.84 0.025 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Cl 5 1.75 0.75 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.10 0.028 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 5 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.75 0.75 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 0.91 0.84 0.025 6. BD ( 1)Al 2 -Cl 5 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 5 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 5 /118. BD*( 1)Al 1 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 5 /119. BD*( 1)Al 1 -Cl 6 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 5 /120. BD*( 1)Al 1 -Cl 8 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 5 /123. BD*( 1)Al 2 -Cl 6 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 61. RY*( 7)Al 1 0.53 0.88 0.019 7. BD ( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 0.54 1.06 0.021 7. BD ( 1)Al 2 -Cl 6 /117. BD*( 1)Al 1 -Br 4 0.81 0.79 0.023 7. BD ( 1)Al 2 -Cl 6 /118. BD*( 1)Al 1 -Cl 5 2.33 0.70 0.037 7. BD ( 1)Al 2 -Cl 6 /119. BD*( 1)Al 1 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 2 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 0.51 0.78 0.018 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.13 0.78 0.027 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 5 2.86 0.70 0.041 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 8. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 3 1.85 0.66 0.032 8. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 5 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /123. BD*( 1)Al 2 -Cl 6 2.72 0.58 0.036 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 2 /119. BD*( 1)Al 1 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.54 10.17 0.066 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 2.00 10.16 0.128 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.66 10.07 0.073 25. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 5 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 5 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.51 10.44 0.065 30. CR ( 2)Cl 6 / 56. RY*( 2)Al 1 0.73 10.45 0.079 30. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 6 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 2.00 10.16 0.128 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Br 7 1.23 1.00 0.032 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.72 0.72 0.020 40. LP ( 2)Cl 3 /104. RY*( 1)Br 7 0.65 4.03 0.047 40. LP ( 2)Cl 3 /107. RY*( 4)Br 7 0.82 16.07 0.104 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Cl 5 3.14 0.37 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 3.14 0.37 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Cl 5 6.24 0.37 0.044 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Cl 6 6.24 0.37 0.044 42. LP ( 1)Br 4 / 55. RY*( 1)Al 1 0.59 1.01 0.022 42. LP ( 1)Br 4 / 57. RY*( 3)Al 1 1.42 1.00 0.034 42. LP ( 1)Br 4 / 59. RY*( 5)Al 1 1.51 0.97 0.034 42. LP ( 1)Br 4 / 82. RY*( 1)Br 4 0.66 4.31 0.048 42. LP ( 1)Br 4 / 85. RY*( 4)Br 4 0.86 16.36 0.106 42. LP ( 1)Br 4 /120. BD*( 1)Al 1 -Cl 8 0.90 0.73 0.023 43. LP ( 2)Br 4 / 55. RY*( 1)Al 1 1.57 0.70 0.030 43. LP ( 2)Br 4 / 60. RY*( 6)Al 1 0.57 0.59 0.017 43. LP ( 2)Br 4 /118. BD*( 1)Al 1 -Cl 5 2.81 0.34 0.028 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 6 2.81 0.34 0.028 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 6.03 0.42 0.045 44. LP ( 3)Br 4 / 56. RY*( 2)Al 1 0.97 0.70 0.024 44. LP ( 3)Br 4 / 58. RY*( 4)Al 1 1.25 0.71 0.027 44. LP ( 3)Br 4 /118. BD*( 1)Al 1 -Cl 5 5.96 0.34 0.041 44. LP ( 3)Br 4 /119. BD*( 1)Al 1 -Cl 6 5.95 0.34 0.041 45. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 56. RY*( 2)Al 1 1.01 1.20 0.031 45. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 65. RY*( 2)Al 2 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 46. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 8 2.94 0.51 0.035 46. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 2.95 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 47. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 56. RY*( 2)Al 1 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 65. RY*( 2)Al 2 1.01 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 4 3.14 0.51 0.036 48. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Cl 8 2.94 0.51 0.035 48. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /104. RY*( 1)Br 7 0.66 4.31 0.048 49. LP ( 1)Br 7 /107. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /121. BD*( 1)Al 2 -Cl 3 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.57 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 3 6.03 0.42 0.045 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 5 2.81 0.34 0.028 50. LP ( 2)Br 7 /123. BD*( 1)Al 2 -Cl 6 2.81 0.34 0.028 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 5 5.95 0.34 0.041 51. LP ( 3)Br 7 /123. BD*( 1)Al 2 -Cl 6 5.96 0.34 0.041 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.92 1.17 0.029 52. LP ( 1)Cl 8 /117. BD*( 1)Al 1 -Br 4 1.23 1.00 0.032 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.50 0.73 0.038 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.72 0.72 0.020 53. LP ( 2)Cl 8 / 82. RY*( 1)Br 4 0.65 4.03 0.047 53. LP ( 2)Cl 8 / 85. RY*( 4)Br 4 0.82 16.07 0.104 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 7.37 0.45 0.052 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Cl 5 3.14 0.37 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 6 3.14 0.37 0.031 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.30 0.73 0.028 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 1.92 0.75 0.034 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Cl 5 6.24 0.37 0.044 54. LP ( 3)Cl 8 /119. BD*( 1)Al 1 -Cl 6 6.24 0.37 0.044 118. BD*( 1)Al 1 -Cl 5 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 5 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 5 / 89. RY*( 4)Cl 5 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 8 1.83 0.08 0.034 119. BD*( 1)Al 1 -Cl 6 / 55. RY*( 1)Al 1 1.29 0.36 0.068 119. BD*( 1)Al 1 -Cl 6 / 56. RY*( 2)Al 1 3.19 0.37 0.108 119. BD*( 1)Al 1 -Cl 6 / 98. RY*( 4)Cl 6 0.65 1.01 0.088 119. BD*( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 4 2.79 0.09 0.043 119. BD*( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Cl 8 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 / 64. RY*( 1)Al 2 1.29 0.36 0.068 122. BD*( 1)Al 2 -Cl 5 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 5 / 89. RY*( 4)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 123. BD*( 1)Al 2 -Cl 6 / 64. RY*( 1)Al 2 1.28 0.36 0.068 123. BD*( 1)Al 2 -Cl 6 / 65. RY*( 2)Al 2 3.20 0.37 0.109 123. BD*( 1)Al 2 -Cl 6 / 98. RY*( 4)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.83 0.08 0.034 123. BD*( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 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)Al 1 -Br 4 1.96928 -0.55258 118(g),119(g),120(g) 2. BD ( 1)Al 1 -Cl 5 1.96823 -0.67350 119(g),123(v),117(g),120(g) 122(g),124(v),56(g),70(v) 121(v) 3. BD ( 1)Al 1 -Cl 6 1.96824 -0.67355 118(g),122(v),117(g),120(g) 123(g),124(v),56(g),70(v) 121(v) 4. BD ( 1)Al 1 -Cl 8 1.97671 -0.72694 118(g),119(g),117(g),57(g) 5. BD ( 1)Al 2 -Cl 3 1.97671 -0.72694 123(g),122(g),124(g),66(g) 6. BD ( 1)Al 2 -Cl 5 1.96824 -0.67354 123(g),119(v),124(g),121(g) 118(g),117(v),65(g),61(v) 120(v) 7. BD ( 1)Al 2 -Cl 6 1.96823 -0.67352 122(g),118(v),124(g),121(g) 119(g),117(v),65(g),61(v) 120(v) 8. BD ( 1)Al 2 -Br 7 1.96928 -0.55258 123(g),122(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.60923 10. CR ( 2)Al 1 1.99943 -4.77077 123(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80154 12. CR ( 4)Al 1 1.99995 -2.79920 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77077 118(v),119(v) 16. CR ( 3)Al 2 1.99993 -2.80154 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.87473 20. CR ( 2)Cl 3 1.99977 -9.78147 66(v),69(v),64(v) 21. CR ( 3)Cl 3 1.99998 -7.22189 22. CR ( 4)Cl 3 1.99994 -7.22617 23. CR ( 5)Cl 3 1.99999 -7.22205 24. CR ( 1)Cl 5 2.00000 -100.72243 25. CR ( 2)Cl 5 1.99979 -10.05789 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 5 1.99994 -7.28004 27. CR ( 4)Cl 5 1.99998 -7.27721 28. CR ( 5)Cl 5 1.99997 -7.27991 29. CR ( 1)Cl 6 2.00000 -100.72243 30. CR ( 2)Cl 6 1.99979 -10.05789 65(v),56(v),55(v),64(v) 31. CR ( 3)Cl 6 1.99994 -7.28005 32. CR ( 4)Cl 6 1.99998 -7.27721 33. CR ( 5)Cl 6 1.99997 -7.27991 34. CR ( 1)Cl 8 2.00000 -100.87473 35. CR ( 2)Cl 8 1.99977 -9.78147 57(v),60(v),55(v) 36. CR ( 3)Cl 8 1.99998 -7.22190 37. CR ( 4)Cl 8 1.99994 -7.22617 38. CR ( 5)Cl 8 1.99999 -7.22206 39. LP ( 1)Cl 3 1.98350 -0.89058 66(v),124(v),69(v),64(v) 40. LP ( 2)Cl 3 1.93152 -0.34145 124(v),122(v),123(v),64(v) 107(r),66(v),104(r) 41. LP ( 3)Cl 3 1.92442 -0.34350 123(v),122(v),67(v),65(v) 42. LP ( 1)Br 4 1.97997 -0.62595 59(v),57(v),120(v),85(g) 82(g),55(v) 43. LP ( 2)Br 4 1.92813 -0.31077 120(v),119(v),118(v),55(v) 60(v) 44. LP ( 3)Br 4 1.91961 -0.31209 118(v),119(v),58(v),56(v) 45. LP ( 1)Cl 5 1.98242 -0.80901 56(v),65(v),64(v),55(v) 46. LP ( 2)Cl 5 1.95287 -0.39716 124(v),117(v),121(v),120(v) 47. LP ( 1)Cl 6 1.98242 -0.80900 65(v),56(v),55(v),64(v) 48. LP ( 2)Cl 6 1.95287 -0.39716 117(v),124(v),120(v),121(v) 49. LP ( 1)Br 7 1.97997 -0.62594 68(v),66(v),121(v),107(g) 104(g),64(v) 50. LP ( 2)Br 7 1.92813 -0.31076 121(v),122(v),123(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91961 -0.31209 123(v),122(v),67(v),65(v) 52. LP ( 1)Cl 8 1.98350 -0.89058 57(v),117(v),60(v),55(v) 53. LP ( 2)Cl 8 1.93152 -0.34145 117(v),119(v),118(v),55(v) 85(r),57(v),82(r) 54. LP ( 3)Cl 8 1.92441 -0.34350 118(v),119(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38568 56. RY*( 2)Al 1 0.02303 0.39088 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28400 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36959 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02303 0.39088 66. RY*( 3)Al 2 0.02014 0.37417 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34097 69. RY*( 6)Al 2 0.00311 0.28401 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00187 0.36957 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00027 0.79679 74. RY*( 2)Cl 3 0.00015 0.89371 75. RY*( 3)Cl 3 0.00011 0.64760 76. RY*( 4)Cl 3 0.00012 0.57377 77. RY*( 5)Cl 3 0.00007 0.75578 78. RY*( 6)Cl 3 0.00004 0.71864 79. RY*( 7)Cl 3 0.00001 0.73723 80. RY*( 8)Cl 3 0.00001 0.84354 81. RY*( 9)Cl 3 0.00000 0.81856 82. RY*( 1)Br 4 0.00007 3.68683 83. RY*( 2)Br 4 0.00005 0.80360 84. RY*( 3)Br 4 0.00004 0.55473 85. RY*( 4)Br 4 0.00001 15.73170 86. RY*( 1)Cl 5 0.00039 0.75259 87. RY*( 2)Cl 5 0.00035 0.76798 88. RY*( 3)Cl 5 0.00026 0.80489 89. RY*( 4)Cl 5 0.00026 1.03316 90. RY*( 5)Cl 5 0.00018 0.69485 91. RY*( 6)Cl 5 0.00014 0.67202 92. RY*( 7)Cl 5 0.00014 0.63291 93. RY*( 8)Cl 5 0.00005 0.52104 94. RY*( 9)Cl 5 0.00002 0.77066 95. RY*( 1)Cl 6 0.00039 0.75260 96. RY*( 2)Cl 6 0.00035 0.76796 97. RY*( 3)Cl 6 0.00026 0.80488 98. RY*( 4)Cl 6 0.00026 1.03316 99. RY*( 5)Cl 6 0.00018 0.69487 100. RY*( 6)Cl 6 0.00014 0.67199 101. RY*( 7)Cl 6 0.00014 0.63291 102. RY*( 8)Cl 6 0.00005 0.52105 103. RY*( 9)Cl 6 0.00002 0.77066 104. RY*( 1)Br 7 0.00007 3.68647 105. RY*( 2)Br 7 0.00005 0.80313 106. RY*( 3)Br 7 0.00004 0.55473 107. RY*( 4)Br 7 0.00001 15.73252 108. RY*( 1)Cl 8 0.00027 0.79678 109. RY*( 2)Cl 8 0.00015 0.89369 110. RY*( 3)Cl 8 0.00011 0.64762 111. RY*( 4)Cl 8 0.00012 0.57377 112. RY*( 5)Cl 8 0.00007 0.75576 113. RY*( 6)Cl 8 0.00004 0.71869 114. RY*( 7)Cl 8 0.00001 0.73720 115. RY*( 8)Cl 8 0.00001 0.84353 116. RY*( 9)Cl 8 0.00000 0.81854 117. BD*( 1)Al 1 -Br 4 0.07480 0.11262 118. BD*( 1)Al 1 -Cl 5 0.13488 0.02584 122(g),123(v),119(g),56(g) 117(g),120(g),55(g),89(g) 119. BD*( 1)Al 1 -Cl 6 0.13486 0.02587 122(v),123(g),118(g),56(g) 117(g),120(g),55(g),98(g) 120. BD*( 1)Al 1 -Cl 8 0.07897 0.10884 121. BD*( 1)Al 2 -Cl 3 0.07897 0.10884 122. BD*( 1)Al 2 -Cl 5 0.13486 0.02587 119(v),118(g),123(g),65(g) 124(g),121(g),64(g),89(g) 123. BD*( 1)Al 2 -Cl 6 0.13488 0.02585 119(g),122(g),118(v),65(g) 124(g),121(g),64(g),98(g) 124. BD*( 1)Al 2 -Br 7 0.07480 0.11262 ------------------------------- Total Lewis 162.96695 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1504 -0.0036 -0.0021 -0.0011 1.4134 2.0504 Low frequencies --- 18.1470 49.1065 73.0086 Diagonal vibrational polarizability: 97.9186643 72.4355423 41.2785962 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.1470 49.1065 73.0085 Red. masses -- 43.7767 46.9368 52.2013 Frc consts -- 0.0085 0.0667 0.1639 IR Inten -- 0.4656 0.0685 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.12 0.00 0.00 0.00 0.16 -0.19 0.15 0.00 2 13 -0.07 -0.12 0.00 0.00 0.00 0.16 0.19 -0.15 0.00 3 17 -0.47 -0.07 0.00 0.00 0.00 0.55 0.45 -0.17 0.00 4 35 0.21 0.24 0.00 0.00 0.00 -0.38 -0.43 -0.13 0.00 5 17 0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 0.07 6 17 0.04 -0.39 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 7 35 0.21 0.24 0.00 0.00 0.00 -0.38 0.43 0.13 0.00 8 17 -0.47 -0.07 0.00 0.00 0.00 0.55 -0.45 0.17 0.00 4 5 6 A A A Frequencies -- 105.1045 109.2763 117.2026 Red. masses -- 39.5416 36.5443 34.7092 Frc consts -- 0.2574 0.2571 0.2809 IR Inten -- 0.0000 0.0000 8.6599 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 -0.29 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 -0.06 0.29 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 17 0.54 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 35 0.21 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 5 17 0.00 0.00 0.04 0.33 -0.56 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 -0.04 -0.33 0.56 0.00 0.00 0.00 -0.45 7 35 -0.21 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 17 -0.54 -0.22 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 8 9 A A A Frequencies -- 119.8075 157.0527 159.5001 Red. masses -- 37.6718 31.2766 39.4046 Frc consts -- 0.3186 0.4545 0.5906 IR Inten -- 12.7429 0.0000 6.3785 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 -0.19 0.00 0.00 0.00 0.52 0.03 -0.18 0.00 2 13 -0.25 -0.19 0.00 0.00 0.00 -0.52 0.03 -0.18 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.25 -0.16 0.00 4 35 0.04 0.22 0.00 0.00 0.00 -0.09 0.22 -0.09 0.00 5 17 -0.32 -0.06 0.00 -0.32 -0.21 0.00 -0.28 0.49 0.00 6 17 -0.32 -0.06 0.00 0.32 0.21 0.00 -0.28 0.49 0.00 7 35 0.04 0.22 0.00 0.00 0.00 0.09 0.22 -0.09 0.00 8 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.25 -0.16 0.00 10 11 12 A A A Frequencies -- 191.7764 263.7535 280.2546 Red. masses -- 36.5459 31.0286 37.8857 Frc consts -- 0.7919 1.2718 1.7532 IR Inten -- 0.0000 0.0000 28.5400 Atom AN X Y Z X Y Z X Y Z 1 13 -0.31 -0.30 0.00 0.00 0.00 0.50 -0.03 -0.21 0.00 2 13 0.31 0.30 0.00 0.00 0.00 -0.50 -0.03 -0.21 0.00 3 17 -0.07 0.43 0.00 0.00 0.00 -0.04 -0.07 -0.38 0.00 4 35 -0.13 0.18 0.00 0.00 0.00 0.01 -0.16 0.13 0.00 5 17 0.00 0.00 0.27 0.46 0.19 0.00 0.45 0.25 0.00 6 17 0.00 0.00 -0.27 -0.46 -0.19 0.00 0.45 0.25 0.00 7 35 0.13 -0.18 0.00 0.00 0.00 -0.01 -0.16 0.13 0.00 8 17 0.07 -0.43 0.00 0.00 0.00 0.04 -0.07 -0.38 0.00 13 14 15 A A A Frequencies -- 307.8358 412.7481 421.3069 Red. masses -- 36.4783 29.3573 30.1817 Frc consts -- 2.0367 2.9467 3.1564 IR Inten -- 0.0000 149.0782 438.7180 Atom AN X Y Z X Y Z X Y Z 1 13 -0.10 0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 2 13 0.10 -0.11 0.00 0.00 0.00 0.59 0.64 0.02 0.00 3 17 -0.06 -0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 4 35 0.12 -0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.20 -0.06 0.00 7 35 -0.12 0.09 0.00 0.00 0.00 -0.02 -0.11 0.09 0.00 8 17 0.06 0.24 0.00 0.00 0.00 -0.04 -0.04 -0.15 0.00 16 17 18 A A A Frequencies -- 459.3131 574.1992 579.0252 Red. masses -- 29.6271 29.3879 29.3560 Frc consts -- 3.6826 5.7088 5.7989 IR Inten -- 0.0000 0.0000 316.1001 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 -0.03 0.00 -0.02 0.60 0.00 -0.10 0.60 0.00 2 13 -0.66 0.03 0.00 0.02 -0.60 0.00 -0.10 0.60 0.00 3 17 0.04 0.09 0.00 0.04 0.36 0.00 -0.03 -0.34 0.00 4 35 -0.11 0.08 0.00 0.04 -0.04 0.00 0.05 -0.04 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 0.00 -0.02 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 -0.02 0.00 7 35 0.11 -0.08 0.00 -0.04 0.04 0.00 0.05 -0.04 0.00 8 17 -0.04 -0.09 0.00 -0.04 -0.36 0.00 -0.03 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.943467972.125959542.32247 X 0.99968 0.02523 0.00000 Y -0.02523 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62384 0.22638 0.18913 Zero-point vibrational energy 26308.4 (Joules/Mol) 6.28785 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.11 70.65 105.04 151.22 157.22 (Kelvin) 168.63 172.38 225.96 229.48 275.92 379.48 403.22 442.91 593.85 606.17 660.85 826.14 833.09 Zero-point correction= 0.010020 (Hartree/Particle) Thermal correction to Energy= 0.022566 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.034127 Sum of electronic and zero-point Energies= -2352.406278 Sum of electronic and thermal Energies= -2352.393732 Sum of electronic and thermal Enthalpies= -2352.392788 Sum of electronic and thermal Free Energies= -2352.450426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 121.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.753 Vibrational 12.383 30.802 44.090 Vibration 1 0.593 1.986 6.827 Vibration 2 0.595 1.978 4.853 Vibration 3 0.599 1.967 4.071 Vibration 4 0.605 1.945 3.357 Vibration 5 0.606 1.942 3.282 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.103 Vibration 8 0.621 1.895 2.585 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.211 Vibration 11 0.670 1.739 1.637 Vibration 12 0.680 1.710 1.532 Vibration 13 0.698 1.659 1.374 Vibration 14 0.777 1.443 0.917 Vibration 15 0.784 1.424 0.888 Vibration 16 0.817 1.340 0.768 Vibration 17 0.931 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.498287D+16 15.697480 36.144783 Total V=0 0.202537D+21 20.306504 46.757454 Vib (Bot) 0.361978D+01 0.558682 1.286412 Vib (Bot) 1 0.114156D+02 1.057499 2.434981 Vib (Bot) 2 0.421005D+01 0.624287 1.437475 Vib (Bot) 3 0.282374D+01 0.450824 1.038061 Vib (Bot) 4 0.195063D+01 0.290176 0.668154 Vib (Bot) 5 0.187454D+01 0.272895 0.628365 Vib (Bot) 6 0.174474D+01 0.241731 0.556607 Vib (Bot) 7 0.170579D+01 0.231926 0.534030 Vib (Bot) 8 0.128840D+01 0.110052 0.253404 Vib (Bot) 9 0.126769D+01 0.103013 0.237196 Vib (Bot) 10 0.104294D+01 0.018258 0.042040 Vib (Bot) 11 0.735046D+00 -0.133685 -0.307822 Vib (Bot) 12 0.685933D+00 -0.163718 -0.376975 Vib (Bot) 13 0.615035D+00 -0.211100 -0.486076 Vib (Bot) 14 0.427762D+00 -0.368798 -0.849189 Vib (Bot) 15 0.416357D+00 -0.380535 -0.876213 Vib (Bot) 16 0.370520D+00 -0.431188 -0.992848 Vib (Bot) 17 0.266922D+00 -0.573615 -1.320798 Vib (Bot) 18 0.263427D+00 -0.579340 -1.333979 Vib (V=0) 0.147132D+06 5.167706 11.899082 Vib (V=0) 1 0.119265D+02 1.076515 2.478766 Vib (V=0) 2 0.473964D+01 0.675745 1.555961 Vib (V=0) 3 0.336766D+01 0.527329 1.214219 Vib (V=0) 4 0.251370D+01 0.400313 0.921754 Vib (V=0) 5 0.244008D+01 0.387404 0.892031 Vib (V=0) 6 0.231497D+01 0.364546 0.839398 Vib (V=0) 7 0.227756D+01 0.357470 0.823106 Vib (V=0) 8 0.188202D+01 0.274625 0.632346 Vib (V=0) 9 0.186273D+01 0.270150 0.622044 Vib (V=0) 10 0.165660D+01 0.219217 0.504765 Vib (V=0) 11 0.138898D+01 0.142697 0.328573 Vib (V=0) 12 0.134883D+01 0.129956 0.299234 Vib (V=0) 13 0.129263D+01 0.111475 0.256682 Vib (V=0) 14 0.115801D+01 0.063713 0.146705 Vib (V=0) 15 0.115066D+01 0.060945 0.140332 Vib (V=0) 16 0.112232D+01 0.050118 0.115400 Vib (V=0) 17 0.106679D+01 0.028078 0.064651 Vib (V=0) 18 0.106515D+01 0.027411 0.063115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.531044D+07 6.725131 15.485185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004913 -0.000010630 -0.000007018 2 13 0.000003371 0.000010921 0.000003131 3 17 0.000000417 0.000001030 -0.000000064 4 35 -0.000000351 -0.000002718 0.000000102 5 17 0.000005458 -0.000001947 0.000000831 6 17 -0.000003672 0.000001822 0.000003029 7 35 0.000000256 0.000002478 -0.000000006 8 17 -0.000000566 -0.000000956 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010921 RMS 0.000004099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00059 0.00477 0.01081 0.01691 0.01729 Eigenvalues --- 0.01925 0.02250 0.02978 0.03864 0.05394 Eigenvalues --- 0.08355 0.11774 0.13760 0.19219 0.23292 Eigenvalues --- 0.26918 0.38052 0.38865 Angle between quadratic step and forces= 62.34 degrees. Linear search not attempted -- first point. TrRot= -0.000014 0.000016 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.84212 0.00000 0.00000 -0.00005 -0.00007 2.84205 Y1 -1.15128 -0.00001 0.00000 -0.00020 -0.00018 -1.15146 Z1 0.00008 -0.00001 0.00000 -0.00009 -0.00009 -0.00001 X2 -2.84205 0.00000 0.00000 0.00008 0.00006 -2.84199 Y2 1.15117 0.00001 0.00000 0.00020 0.00021 1.15139 Z2 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 X3 -3.30236 0.00000 0.00000 -0.00042 -0.00044 -3.30280 Y3 5.08098 0.00000 0.00000 0.00012 0.00013 5.08112 Z3 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 X4 6.22110 0.00000 0.00000 0.00000 -0.00002 6.22107 Y4 1.50559 0.00000 0.00000 -0.00024 -0.00022 1.50538 Z4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 X5 -0.00008 0.00001 0.00000 0.00012 0.00011 0.00003 Y5 -0.00016 0.00000 0.00000 0.00012 0.00014 -0.00002 Z5 -3.07518 0.00000 0.00000 0.00002 0.00002 -3.07516 X6 0.00001 0.00000 0.00000 0.00004 0.00003 0.00003 Y6 -0.00023 0.00000 0.00000 0.00016 0.00017 -0.00005 Z6 3.07514 0.00000 0.00000 0.00002 0.00002 3.07516 X7 -6.22131 0.00000 0.00000 0.00031 0.00030 -6.22101 Y7 -1.50534 0.00000 0.00000 -0.00012 -0.00011 -1.50545 Z7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X8 3.30283 0.00000 0.00000 0.00003 0.00003 3.30286 Y8 -5.08104 0.00000 0.00000 -0.00017 -0.00015 -5.08119 Z8 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-3.294505D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|Gen|Al2Br2Cl4|CN816|16-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||Trans Br, bridging Cl FREQ||0,1|Al,1.503985,-0.609231,0.00004 4|Al,-1.50395,0.609175,-0.000039|Cl,-1.747532,2.688741,0.000031|Br,3.2 92062,0.796726,-0.000007|Cl,-0.000042,-0.000085,-1.627314|Cl,0.000003, -0.000121,1.627295|Br,-3.292178,-0.79659,0.000006|Cl,1.747783,-2.68877 1,-0.000014||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD= 4.783e-009|RMSF=4.099e-006|ZeroPoint=0.0100203|Thermal=0.0225664|Dipol e=0.0000088,-0.0000739,0.0000281|DipoleDeriv=2.2520459,-0.0766334,-0.0 000044,-0.1227347,1.9120475,0.0000015,-0.0000073,0.0000056,1.3036219,2 .2520447,-0.0766185,-0.0000074,-0.1227585,1.9120371,0.000008,-0.000012 ,0.0000121,1.3036217,-0.4341123,0.0571721,0.0000018,0.1475273,-0.99609 9,-0.0000137,0.0000048,-0.0000216,-0.3120264,-0.7483373,-0.2154722,0.0 000037,-0.2963003,-0.5208841,0.0000033,0.0000095,0.000007,-0.2892959,- 1.0695569,0.2348875,-0.0000089,0.2714817,-0.395088,-0.000021,-0.000012 ,-0.0000203,-0.7023061,-1.0695614,0.2348916,0.0000096,0.2714842,-0.395 085,0.0000271,0.0000041,0.0000276,-0.7022929,-0.7483962,-0.2154623,0.0 000045,-0.2962821,-0.5208358,0.0000032,0.0000099,0.000006,-0.2892972,- 0.4341264,0.0572351,0.000001,0.1475824,-0.9960927,-0.0000084,0.0000032 ,-0.0000164,-0.3120251|Polar=124.3085733,7.2428756,112.0243805,-0.0003 197,0.0000257,78.1698052|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.15933555,0.0 1994088,0.23560188,-0.00002139,0.00000992,0.07891978,-0.01909184,0.009 85341,-0.00000022,0.15934356,0.00985471,0.00167920,-0.00000008,0.01994 909,0.23559575,-0.00000041,0.00000001,0.03627066,-0.00001535,0.0000085 2,0.07892295,0.00158863,-0.00126565,-0.00000009,-0.01217166,0.01612669 ,0.00000074,0.01316428,-0.00386879,0.00002259,0.00000011,0.01492444,-0 .15730871,-0.00000529,-0.01989453,0.17073787,-0.00000005,0.00000002,-0 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000003,-0.00398700,0.00000186,0.00000133,-0.00800434,-0.00000005,-0.00 000013,0.00251219,0.,0.,0.00053432,0.00542880,0.00057530,0.00089765,-0 .00542846,-0.00057509,0.00089767,-0.00000216,-0.00000143,0.00667325,-0 .01217469,0.01614192,0.00000068,0.00158902,-0.00126570,-0.00000002,-0. 00018071,0.00061955,0.00000001,0.00060505,-0.00509385,-0.00000002,-0.0 0130552,0.00472768,-0.00191206,-0.00130535,0.00472820,0.00191228,-0.00 039597,0.00005307,0.,0.01316816,0.01493955,-0.15730579,-0.00000459,-0. 00386817,0.00002296,0.00000002,0.00061942,-0.00052056,0.,-0.00154092,- 0.00562298,-0.00000008,0.00438886,-0.00401720,0.00161232,0.00438876,-0 .00401747,-0.00161229,0.00098337,0.00072734,-0.00000001,-0.01991088,0. 17073371,0.00000063,-0.00000405,-0.00905798,-0.00000007,0.,-0.00460360 ,0.00000003,-0.00000002,0.00068571,0.00000003,0.00000002,0.00251219,-0 .00390584,0.00471322,0.00102192,0.00390609,-0.00471381,0.00102193,0.00 000002,0.00000001,0.00047628,-0.00000088,0.00000463,0.00794354||0.0000 0491,0.00001063,0.00000702,-0.00000337,-0.00001092,-0.00000313,-0.0000 0042,-0.00000103,0.00000006,0.00000035,0.00000272,-0.00000010,-0.00000 546,0.00000195,-0.00000083,0.00000367,-0.00000182,-0.00000303,-0.00000 026,-0.00000248,0.,0.00000057,0.00000096,0.|||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 16:01:38 2018.