Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11156. 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. 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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 10-May-2019 ****************************************** %chk=D:\inorganic comp lab year 2\progect\refdone\AlCl4Br2 trans freq.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo 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=2,8=2,9=2,10=2,18=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; -------------- AlCl4Br2 trans -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 3.29276 0.797 0. Br -3.29276 -0.797 0. Al -1.50454 0.60861 0. Al 1.50454 -0.60861 0. Cl 0. 0. 1.62697 Cl 0. 0. -1.62697 Cl 1.74955 -2.68802 0. Cl -1.74955 2.68802 0. 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 35 0 3.292763 0.797000 0.000000 2 35 0 -3.292763 -0.797000 0.000000 3 13 0 -1.504543 0.608614 0.000000 4 13 0 1.504543 -0.608614 0.000000 5 17 0 0.000000 0.000000 1.626968 6 17 0 0.000000 0.000000 -1.626968 7 17 0 1.749545 -2.688017 0.000000 8 17 0 -1.749545 2.688017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.775692 0.000000 3 Al 4.801004 2.274529 0.000000 4 Al 2.274529 4.801004 3.245958 0.000000 5 Cl 3.758261 3.758261 2.298061 2.298061 0.000000 6 Cl 3.758261 3.758261 2.298061 2.298061 3.253936 7 Cl 3.811412 5.385241 4.632156 2.093786 3.596299 8 Cl 5.385241 3.811412 2.093786 4.632156 3.596299 6 7 8 6 Cl 0.000000 7 Cl 3.596299 0.000000 8 Cl 3.596299 6.414466 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.973620 -2.753602 0.000000 2 35 0 -1.973620 2.753602 0.000000 3 13 0 0.000000 1.622979 0.000000 4 13 0 0.000000 -1.622979 0.000000 5 17 0 0.000000 0.000000 1.626968 6 17 0 0.000000 0.000000 -1.626968 7 17 0 -1.835784 -2.629875 0.000000 8 17 0 1.835784 2.629875 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6240794 0.2262651 0.1890599 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 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 2 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 3 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 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 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9391448367 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41628806 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 4 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 symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.69D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.40D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.72D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.90D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.78D-07 1.12D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.62D-10 5.44D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.65D-12 1.87D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.80D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53720-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47095 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28466 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23058 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22571 -7.22570 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80450 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91070 -0.88778 -0.83727 -0.83553 -0.78033 Alpha occ. eigenvalues -- -0.77932 -0.51127 -0.50846 -0.46396 -0.43352 Alpha occ. eigenvalues -- -0.42999 -0.41233 -0.40895 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37181 -0.35663 -0.35271 -0.34931 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32055 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03209 0.01413 0.01985 Alpha virt. eigenvalues -- 0.02805 0.03037 0.05046 0.08431 0.11547 Alpha virt. eigenvalues -- 0.13245 0.14617 0.15183 0.16965 0.18325 Alpha virt. eigenvalues -- 0.19610 0.27906 0.32945 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37257 0.37422 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43363 0.44138 0.47424 0.47880 Alpha virt. eigenvalues -- 0.49367 0.52519 0.53264 0.53312 0.53591 Alpha virt. eigenvalues -- 0.54347 0.55197 0.55378 0.58855 0.61800 Alpha virt. eigenvalues -- 0.61935 0.63472 0.63951 0.64571 0.64688 Alpha virt. eigenvalues -- 0.67038 0.68878 0.74319 0.79837 0.80540 Alpha virt. eigenvalues -- 0.81855 0.84457 0.84684 0.84806 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89814 0.95096 0.95468 Alpha virt. eigenvalues -- 0.96895 0.97995 1.05166 1.06561 1.09202 Alpha virt. eigenvalues -- 1.14469 1.25526 1.25847 19.29711 19.40962 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.756300 -0.000003 -0.001707 0.448428 -0.017973 -0.017973 2 Br -0.000003 6.756300 0.448428 -0.001707 -0.017973 -0.017973 3 Al -0.001707 0.448428 11.291095 -0.044142 0.199173 0.199173 4 Al 0.448428 -0.001707 -0.044142 11.291095 0.199173 0.199173 5 Cl -0.017973 -0.017973 0.199173 0.199173 16.883775 -0.050107 6 Cl -0.017973 -0.017973 0.199173 0.199173 -0.050107 16.883775 7 Cl -0.017370 0.000002 -0.004642 0.419900 -0.018507 -0.018507 8 Cl 0.000002 -0.017370 0.419900 -0.004642 -0.018507 -0.018507 7 8 1 Br -0.017370 0.000002 2 Br 0.000002 -0.017370 3 Al -0.004642 0.419900 4 Al 0.419900 -0.004642 5 Cl -0.018507 -0.018507 6 Cl -0.018507 -0.018507 7 Cl 16.823091 -0.000003 8 Cl -0.000003 16.823091 Mulliken charges: 1 1 Br -0.149705 2 Br -0.149705 3 Al 0.492723 4 Al 0.492723 5 Cl -0.159054 6 Cl -0.159054 7 Cl -0.183964 8 Cl -0.183964 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149705 2 Br -0.149705 3 Al 0.492723 4 Al 0.492723 5 Cl -0.159054 6 Cl -0.159054 7 Cl -0.183964 8 Cl -0.183964 APT charges: 1 1 Br -0.519509 2 Br -0.519509 3 Al 1.822834 4 Al 1.822834 5 Cl -0.722451 6 Cl -0.722451 7 Cl -0.580874 8 Cl -0.580874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.519509 2 Br -0.519509 3 Al 1.822834 4 Al 1.822834 5 Cl -0.722451 6 Cl -0.722451 7 Cl -0.580874 8 Cl -0.580874 Electronic spatial extent (au): = 2637.3621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6664 YY= -116.8830 ZZ= -102.9049 XY= 0.5793 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1816 YY= -5.3982 ZZ= 8.5798 XY= 0.5793 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1361.9144 YYYY= -3097.7125 ZZZZ= -521.2359 XXXY= 130.7301 XXXZ= 0.0000 YYYX= 137.5927 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.7690 XXZZ= -322.1726 YYZZ= -572.7401 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7160 N-N= 8.239391448367D+02 E-N=-7.231306476775D+03 KE= 2.329924864315D+03 Symmetry AG KE= 1.006872299808D+03 Symmetry BG KE= 1.577374486180D+02 Symmetry AU KE= 4.362810590656D+02 Symmetry BU KE= 7.290340568235D+02 Exact polarizability: 118.792 -9.504 117.640 0.000 0.000 78.158 Approx polarizability: 171.624 -13.530 143.258 0.000 0.000 111.034 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: AlCl4Br2 trans 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 Br 1 S Val( 4S) 1.89089 -0.71013 2 Br 1 S Ryd( 5S) 0.00002 19.04847 3 Br 1 px Val( 4p) 1.72716 -0.32593 4 Br 1 px Ryd( 5p) 0.00086 0.56932 5 Br 1 py Val( 4p) 1.85845 -0.31551 6 Br 1 py Ryd( 5p) 0.00036 0.60702 7 Br 1 pz Val( 4p) 1.91939 -0.31196 8 Br 1 pz Ryd( 5p) 0.00023 0.55456 9 Br 2 S Val( 4S) 1.89089 -0.71013 10 Br 2 S Ryd( 5S) 0.00002 19.04847 11 Br 2 px Val( 4p) 1.72716 -0.32593 12 Br 2 px Ryd( 5p) 0.00086 0.56932 13 Br 2 py Val( 4p) 1.85845 -0.31551 14 Br 2 py Ryd( 5p) 0.00036 0.60702 15 Br 2 pz Val( 4p) 1.91939 -0.31196 16 Br 2 pz Ryd( 5p) 0.00023 0.55456 17 Al 3 S Cor( 1S) 2.00000 -55.60935 18 Al 3 S Cor( 2S) 1.99944 -4.77024 19 Al 3 S Val( 3S) 0.63382 -0.22832 20 Al 3 S Ryd( 4S) 0.00112 0.18490 21 Al 3 px Cor( 2p) 1.99996 -2.79910 22 Al 3 px Val( 3p) 0.35499 -0.00064 23 Al 3 px Ryd( 4p) 0.00946 0.22868 24 Al 3 py Cor( 2p) 1.99992 -2.80163 25 Al 3 py Val( 3p) 0.32237 -0.04325 26 Al 3 py Ryd( 4p) 0.00577 0.18249 27 Al 3 pz Cor( 2p) 1.99992 -2.80335 28 Al 3 pz Val( 3p) 0.29873 -0.06806 29 Al 3 pz Ryd( 4p) 0.00415 0.14224 30 Al 3 dxy Ryd( 3d) 0.01432 0.50978 31 Al 3 dxz Ryd( 3d) 0.00822 0.40553 32 Al 3 dyz Ryd( 3d) 0.01120 0.50174 33 Al 3 dx2y2 Ryd( 3d) 0.01518 0.46986 34 Al 3 dz2 Ryd( 3d) 0.00509 0.46661 35 Al 4 S Cor( 1S) 2.00000 -55.60935 36 Al 4 S Cor( 2S) 1.99944 -4.77024 37 Al 4 S Val( 3S) 0.63382 -0.22832 38 Al 4 S Ryd( 4S) 0.00112 0.18490 39 Al 4 px Cor( 2p) 1.99996 -2.79910 40 Al 4 px Val( 3p) 0.35499 -0.00064 41 Al 4 px Ryd( 4p) 0.00946 0.22868 42 Al 4 py Cor( 2p) 1.99992 -2.80163 43 Al 4 py Val( 3p) 0.32237 -0.04325 44 Al 4 py Ryd( 4p) 0.00577 0.18249 45 Al 4 pz Cor( 2p) 1.99992 -2.80335 46 Al 4 pz Val( 3p) 0.29873 -0.06806 47 Al 4 pz Ryd( 4p) 0.00415 0.14224 48 Al 4 dxy Ryd( 3d) 0.01432 0.50978 49 Al 4 dxz Ryd( 3d) 0.00822 0.40553 50 Al 4 dyz Ryd( 3d) 0.01120 0.50174 51 Al 4 dx2y2 Ryd( 3d) 0.01518 0.46986 52 Al 4 dz2 Ryd( 3d) 0.00509 0.46661 53 Cl 5 S Cor( 1S) 2.00000 -100.72230 54 Cl 5 S Cor( 2S) 1.99979 -10.05691 55 Cl 5 S Val( 3S) 1.86629 -1.13330 56 Cl 5 S Ryd( 4S) 0.00065 0.70257 57 Cl 5 px Cor( 2p) 1.99999 -7.27667 58 Cl 5 px Val( 3p) 1.95175 -0.39691 59 Cl 5 px Ryd( 4p) 0.00011 0.51184 60 Cl 5 py Cor( 2p) 1.99994 -7.28058 61 Cl 5 py Val( 3p) 1.76399 -0.41552 62 Cl 5 py Ryd( 4p) 0.00017 0.64059 63 Cl 5 pz Cor( 2p) 1.99997 -7.27990 64 Cl 5 pz Val( 3p) 1.84088 -0.42394 65 Cl 5 pz Ryd( 4p) 0.00024 0.52241 66 Cl 5 dxy Ryd( 3d) 0.00028 0.80965 67 Cl 5 dxz Ryd( 3d) 0.00120 0.80844 68 Cl 5 dyz Ryd( 3d) 0.00347 0.96158 69 Cl 5 dx2y2 Ryd( 3d) 0.00048 0.86051 70 Cl 5 dz2 Ryd( 3d) 0.00193 0.83361 71 Cl 6 S Cor( 1S) 2.00000 -100.72230 72 Cl 6 S Cor( 2S) 1.99979 -10.05691 73 Cl 6 S Val( 3S) 1.86629 -1.13330 74 Cl 6 S Ryd( 4S) 0.00065 0.70257 75 Cl 6 px Cor( 2p) 1.99999 -7.27667 76 Cl 6 px Val( 3p) 1.95175 -0.39691 77 Cl 6 px Ryd( 4p) 0.00011 0.51184 78 Cl 6 py Cor( 2p) 1.99994 -7.28058 79 Cl 6 py Val( 3p) 1.76399 -0.41552 80 Cl 6 py Ryd( 4p) 0.00017 0.64059 81 Cl 6 pz Cor( 2p) 1.99997 -7.27990 82 Cl 6 pz Val( 3p) 1.84088 -0.42394 83 Cl 6 pz Ryd( 4p) 0.00024 0.52241 84 Cl 6 dxy Ryd( 3d) 0.00028 0.80965 85 Cl 6 dxz Ryd( 3d) 0.00120 0.80844 86 Cl 6 dyz Ryd( 3d) 0.00347 0.96158 87 Cl 6 dx2y2 Ryd( 3d) 0.00048 0.86051 88 Cl 6 dz2 Ryd( 3d) 0.00193 0.83361 89 Cl 7 S Cor( 1S) 2.00000 -100.87475 90 Cl 7 S Cor( 2S) 1.99977 -9.78033 91 Cl 7 S Val( 3S) 1.88588 -1.09759 92 Cl 7 S Ryd( 4S) 0.00018 0.68556 93 Cl 7 px Cor( 2p) 1.99995 -7.22521 94 Cl 7 px Val( 3p) 1.78607 -0.36852 95 Cl 7 px Ryd( 4p) 0.00113 0.49297 96 Cl 7 py Cor( 2p) 1.99997 -7.22287 97 Cl 7 py Val( 3p) 1.88516 -0.34926 98 Cl 7 py Ryd( 4p) 0.00044 0.55286 99 Cl 7 pz Cor( 2p) 1.99999 -7.22205 100 Cl 7 pz Val( 3p) 1.92293 -0.34329 101 Cl 7 pz Ryd( 4p) 0.00035 0.50876 102 Cl 7 dxy Ryd( 3d) 0.00221 0.97737 103 Cl 7 dxz Ryd( 3d) 0.00098 0.87874 104 Cl 7 dyz Ryd( 3d) 0.00032 0.85920 105 Cl 7 dx2y2 Ryd( 3d) 0.00169 0.92656 106 Cl 7 dz2 Ryd( 3d) 0.00084 0.90603 107 Cl 8 S Cor( 1S) 2.00000 -100.87475 108 Cl 8 S Cor( 2S) 1.99977 -9.78033 109 Cl 8 S Val( 3S) 1.88588 -1.09759 110 Cl 8 S Ryd( 4S) 0.00018 0.68556 111 Cl 8 px Cor( 2p) 1.99995 -7.22521 112 Cl 8 px Val( 3p) 1.78607 -0.36852 113 Cl 8 px Ryd( 4p) 0.00113 0.49297 114 Cl 8 py Cor( 2p) 1.99997 -7.22287 115 Cl 8 py Val( 3p) 1.88516 -0.34926 116 Cl 8 py Ryd( 4p) 0.00044 0.55286 117 Cl 8 pz Cor( 2p) 1.99999 -7.22205 118 Cl 8 pz Val( 3p) 1.92293 -0.34329 119 Cl 8 pz Ryd( 4p) 0.00035 0.50876 120 Cl 8 dxy Ryd( 3d) 0.00221 0.97737 121 Cl 8 dxz Ryd( 3d) 0.00098 0.87874 122 Cl 8 dyz Ryd( 3d) 0.00032 0.85920 123 Cl 8 dx2y2 Ryd( 3d) 0.00169 0.92656 124 Cl 8 dz2 Ryd( 3d) 0.00084 0.90603 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.39736 28.00000 7.39588 0.00148 35.39736 Br 2 -0.39736 28.00000 7.39588 0.00148 35.39736 Al 3 1.31635 9.99924 1.60991 0.07451 11.68365 Al 4 1.31635 9.99924 1.60991 0.07451 11.68365 Cl 5 -0.43112 9.99969 7.42290 0.00853 17.43112 Cl 6 -0.43112 9.99969 7.42290 0.00853 17.43112 Cl 7 -0.48787 9.99968 7.48004 0.00814 17.48787 Cl 8 -0.48787 9.99968 7.48004 0.00814 17.48787 ======================================================================= * Total * 0.00000 115.99721 47.81748 0.18531 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81748 ( 99.6198% of 48) Natural Minimal Basis 163.81469 ( 99.8870% of 164) Natural Rydberg Basis 0.18531 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.50) Br 2 [core]4S( 1.89)4p( 5.50) Al 3 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 4 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 6 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96708 1.03292 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 46.96989 ( 97.854% of 48) ================== ============================ Total Lewis 162.96708 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84691 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03292 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96929) BD ( 1)Br 1 -Al 4 ( 78.90%) 0.8882*Br 1 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7635 0.0226 -0.4471 -0.0105 0.0000 0.0000 ( 21.10%) 0.4594*Al 4 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0825 0.0674 2. (1.96929) BD ( 1)Br 2 -Al 3 ( 78.90%) 0.8882*Br 2 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7635 0.0226 -0.4471 -0.0105 0.0000 0.0000 ( 21.10%) 0.4594*Al 3 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0825 -0.0674 3. (1.96825) BD ( 1)Al 3 -Cl 5 ( 12.06%) 0.3473*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 -0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 4. (1.96825) BD ( 1)Al 3 -Cl 6 ( 12.06%) 0.3473*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 0.1502 -0.0874 0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 5. (1.97671) BD ( 1)Al 3 -Cl 8 ( 17.32%) 0.4162*Al 3 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0874 0.0701 ( 82.68%) 0.9093*Cl 8 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7351 -0.0235 0.0000 0.4090 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 6. (1.96825) BD ( 1)Al 4 -Cl 5 ( 12.06%) 0.3473*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 -0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 5 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 7. (1.96825) BD ( 1)Al 4 -Cl 6 ( 12.06%) 0.3473*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 0.1502 0.0874 -0.0446 ( 87.94%) 0.9378*Cl 6 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 8. (1.97671) BD ( 1)Al 4 -Cl 7 ( 17.32%) 0.4162*Al 4 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 0.0874 -0.0701 ( 82.68%) 0.9093*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7351 -0.0235 0.0000 0.4090 -0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 9. (2.00000) CR ( 1)Al 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) 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 21. (1.99999) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) 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 23. (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 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) 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 26. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99995) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99997) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 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. (1.97997) LP ( 1)Br 1 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4137 0.0017 -0.2143 -0.0009 0.0000 0.0000 40. (1.92816) LP ( 2)Br 1 s( 0.05%)p99.99( 99.95%) 0.0213 0.0003 -0.4955 0.0043 -0.8683 0.0077 0.0000 0.0000 41. (1.91958) LP ( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 42. (1.97997) LP ( 1)Br 2 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4137 -0.0017 0.2143 0.0009 0.0000 0.0000 43. (1.92816) LP ( 2)Br 2 s( 0.05%)p99.99( 99.95%) 0.0213 0.0003 0.4955 -0.0043 0.8683 -0.0077 0.0000 0.0000 44. (1.91958) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 45. (1.98243) LP ( 1)Cl 5 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6746 -0.0037 0.0000 0.0000 0.0000 -0.0004 -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 -0.0001 0.9997 0.0057 0.0000 0.0081 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 47. (1.98243) LP ( 1)Cl 6 s( 54.46%)p 0.84( 45.51%)d 0.00( 0.03%) 0.0000 -0.0002 0.7379 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6746 0.0037 0.0000 0.0000 0.0000 -0.0004 -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 -0.0001 0.9997 0.0057 0.0000 0.0081 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 49. (1.98351) LP ( 1)Cl 7 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4756 0.0076 -0.0001 -0.2525 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 50. (1.93154) LP ( 2)Cl 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 0.4810 0.0052 0.0000 -0.8762 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 51. (1.92440) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0122 0.0000 0.0000 52. (1.98351) 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 0.0002 0.4756 -0.0076 0.0001 0.2525 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 53. (1.93154) LP ( 2)Cl 8 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0089 -0.0007 0.0000 -0.4810 -0.0052 0.0000 0.8762 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 54. (1.92440) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 -0.0122 0.0000 0.0000 55. (0.00007) RY*( 1)Br 1 s( 13.26%)p 6.54( 86.74%) 56. (0.00005) RY*( 2)Br 1 s( 2.62%)p37.24( 97.38%) 57. (0.00004) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 4)Br 1 s( 84.13%)p 0.19( 15.87%) 59. (0.00007) RY*( 1)Br 2 s( 13.26%)p 6.54( 86.74%) 60. (0.00005) RY*( 2)Br 2 s( 2.62%)p37.24( 97.38%) 61. (0.00004) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 4)Br 2 s( 84.13%)p 0.19( 15.87%) 63. (0.02588) RY*( 1)Al 3 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0298 0.0215 0.0000 -0.0073 0.0363 0.0000 0.1987 -0.4036 0.0000 0.0000 0.0000 0.0496 0.0000 0.0000 -0.8418 0.2896 64. (0.02304) RY*( 2)Al 3 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2210 -0.3867 0.0000 0.0307 0.8948 0.0000 0.0000 65. (0.02014) RY*( 3)Al 3 s( 0.03%)p99.99( 36.63%)d99.99( 63.34%) 0.0000 0.0000 -0.0014 0.0161 0.0000 -0.1750 0.5793 0.0000 -0.0073 0.0089 0.0000 0.0000 0.0000 0.7933 0.0000 0.0000 0.0579 -0.0282 66. (0.00828) RY*( 4)Al 3 s( 0.00%)p 1.00( 1.19%)d83.04( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1091 0.0000 0.9939 0.0131 0.0000 0.0000 67. (0.00519) RY*( 5)Al 3 s( 1.94%)p33.38( 64.83%)d17.11( 33.23%) 0.0000 0.0000 0.0071 0.1392 0.0000 0.0395 0.7301 0.0000 -0.0049 -0.3372 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.1955 0.0917 68. (0.00311) RY*( 6)Al 3 s( 4.62%)p10.40( 48.03%)d10.26( 47.36%) 0.0000 0.0000 0.0173 0.2142 0.0000 -0.0167 -0.3347 0.0000 0.0017 -0.6066 0.0000 0.0000 0.0000 0.2265 0.0000 0.0000 0.4557 0.4633 69. (0.00206) RY*( 7)Al 3 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 -0.1054 0.3925 0.0000 0.0000 70. (0.00187) RY*( 8)Al 3 s( 8.15%)p 3.04( 24.76%)d 8.23( 67.09%) 0.0000 0.0000 -0.0223 0.2847 0.0000 -0.0032 -0.1158 0.0000 -0.0559 -0.4807 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0581 -0.8149 71. (0.00068) RY*( 9)Al 3 s( 85.25%)p 0.15( 12.37%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9233 0.0000 0.0117 -0.0071 0.0000 0.0340 0.3498 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0950 0.1215 72. (0.02588) RY*( 1)Al 4 s( 0.14%)p99.99( 20.37%)d99.99( 79.49%) 0.0000 0.0000 0.0298 0.0215 0.0000 0.0073 -0.0363 0.0000 -0.1987 0.4036 0.0000 0.0000 0.0000 0.0496 0.0000 0.0000 -0.8418 0.2896 73. (0.02304) RY*( 2)Al 4 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2210 0.3867 0.0000 0.0307 0.8948 0.0000 0.0000 74. (0.02014) RY*( 3)Al 4 s( 0.03%)p99.99( 36.63%)d99.99( 63.34%) 0.0000 0.0000 -0.0014 0.0161 0.0000 0.1750 -0.5793 0.0000 0.0073 -0.0089 0.0000 0.0000 0.0000 0.7933 0.0000 0.0000 0.0579 -0.0282 75. (0.00828) RY*( 4)Al 4 s( 0.00%)p 1.00( 1.19%)d83.04( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1091 0.0000 0.9939 0.0131 0.0000 0.0000 76. (0.00519) RY*( 5)Al 4 s( 1.94%)p33.38( 64.83%)d17.11( 33.23%) 0.0000 0.0000 0.0071 0.1392 0.0000 -0.0395 -0.7301 0.0000 0.0049 0.3372 0.0000 0.0000 0.0000 -0.5345 0.0000 0.0000 0.1955 0.0917 77. (0.00311) RY*( 6)Al 4 s( 4.62%)p10.40( 48.03%)d10.26( 47.36%) 0.0000 0.0000 0.0173 0.2142 0.0000 0.0167 0.3347 0.0000 -0.0017 0.6066 0.0000 0.0000 0.0000 0.2265 0.0000 0.0000 0.4557 0.4633 78. (0.00206) RY*( 7)Al 4 s( 0.00%)p 1.00( 83.49%)d 0.20( 16.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 0.1054 -0.3925 0.0000 0.0000 79. (0.00187) RY*( 8)Al 4 s( 8.15%)p 3.04( 24.76%)d 8.23( 67.09%) 0.0000 0.0000 -0.0223 0.2847 0.0000 0.0032 0.1158 0.0000 0.0559 0.4807 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0581 -0.8149 80. (0.00068) RY*( 9)Al 4 s( 85.25%)p 0.15( 12.37%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9233 0.0000 -0.0117 0.0071 0.0000 -0.0340 -0.3498 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0950 0.1215 81. (0.00040) RY*( 1)Cl 5 s( 0.33%)p27.17( 8.97%)d99.99( 90.70%) 0.0000 0.0000 -0.0006 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2987 -0.1195 0.0000 0.0000 -0.4449 -0.8336 82. (0.00035) RY*( 2)Cl 5 s( 67.62%)p 0.22( 14.78%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3843 0.4002 0.0000 0.0000 0.0884 0.0896 83. (0.00026) RY*( 3)Cl 5 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0133 0.0000 0.0419 -0.3063 0.0000 0.0000 0.0000 0.0000 -0.0494 0.9496 0.0000 0.0000 84. (0.00026) RY*( 4)Cl 5 s( 10.65%)p 0.32( 3.40%)d 8.07( 85.95%) 0.0000 0.0000 0.0003 0.3263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1841 -0.9068 0.0000 0.0000 0.1018 0.1639 85. (0.00018) RY*( 5)Cl 5 s( 0.00%)p 1.00( 47.45%)d 1.11( 52.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0354 0.0000 -0.0076 -0.6877 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1855 0.0000 0.0000 86. (0.00015) RY*( 6)Cl 5 s( 12.80%)p 2.90( 37.07%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6085 -0.0395 0.0000 0.0000 -0.6844 0.1770 87. (0.00014) RY*( 7)Cl 5 s( 0.00%)p 1.00( 43.55%)d 1.30( 56.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1091 0.0000 0.0103 0.6506 0.0000 0.0000 0.0000 0.0000 0.7093 0.2478 0.0000 0.0000 88. (0.00005) RY*( 8)Cl 5 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 89. (0.00002) RY*( 9)Cl 5 s( 8.59%)p 4.18( 35.90%)d 6.46( 55.51%) 90. (0.00040) RY*( 1)Cl 6 s( 0.33%)p27.17( 8.97%)d99.99( 90.70%) 0.0000 0.0000 -0.0006 0.0575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2987 -0.1195 0.0000 0.0000 -0.4449 -0.8336 91. (0.00035) RY*( 2)Cl 6 s( 67.62%)p 0.22( 14.78%)d 0.26( 17.60%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.3843 0.4002 0.0000 0.0000 0.0884 0.0896 92. (0.00026) RY*( 3)Cl 6 s( 0.00%)p 1.00( 9.57%)d 9.45( 90.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0133 0.0000 -0.0419 0.3063 0.0000 0.0000 0.0000 0.0000 -0.0494 0.9496 0.0000 0.0000 93. (0.00026) RY*( 4)Cl 6 s( 10.65%)p 0.32( 3.40%)d 8.07( 85.95%) 0.0000 0.0000 0.0003 0.3263 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1841 -0.9068 0.0000 0.0000 0.1018 0.1639 94. (0.00018) RY*( 5)Cl 6 s( 0.00%)p 1.00( 47.45%)d 1.11( 52.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0354 0.0000 0.0076 0.6877 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1855 0.0000 0.0000 95. (0.00015) RY*( 6)Cl 6 s( 12.80%)p 2.90( 37.07%)d 3.92( 50.13%) 0.0000 0.0000 -0.0091 0.3576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6085 -0.0395 0.0000 0.0000 -0.6844 0.1770 96. (0.00014) RY*( 7)Cl 6 s( 0.00%)p 1.00( 43.55%)d 1.30( 56.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1091 0.0000 0.0103 0.6506 0.0000 0.0000 0.0000 0.0000 -0.7093 -0.2478 0.0000 0.0000 97. (0.00005) RY*( 8)Cl 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 98. (0.00002) RY*( 9)Cl 6 s( 8.59%)p 4.18( 35.90%)d 6.46( 55.51%) 99. (0.00027) RY*( 1)Cl 7 s( 60.55%)p 0.15( 9.13%)d 0.50( 30.32%) 0.0000 0.0000 0.0013 0.7781 0.0000 0.0129 0.1278 0.0000 -0.0109 0.2733 0.0000 0.0000 0.0000 0.3329 0.0000 0.0000 -0.4247 0.1097 100. (0.00015) RY*( 2)Cl 7 s( 7.95%)p 2.80( 22.24%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2818 0.0000 -0.0290 -0.2310 0.0000 -0.0064 0.4101 0.0000 0.0000 0.0000 0.1532 0.0000 0.0000 0.7358 -0.3650 101. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00( 46.02%)d 1.17( 53.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6783 0.0000 -0.6507 -0.3410 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 1.18%)p50.31( 59.27%)d33.57( 39.55%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0265 0.7098 0.0000 0.0292 0.2956 0.0000 0.0000 0.0000 -0.5340 0.0000 0.0000 0.2420 0.2274 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 104. (0.00004) RY*( 6)Cl 7 s( 7.21%)p 9.97( 71.91%)d 2.90( 20.88%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 3.88%)d24.74( 96.12%) 106. (0.00001) RY*( 8)Cl 7 s( 19.43%)p 1.26( 24.45%)d 2.89( 56.12%) 107. (0.00001) RY*( 9)Cl 7 s( 3.71%)p 3.57( 13.23%)d22.42( 83.06%) 108. (0.00027) RY*( 1)Cl 8 s( 60.55%)p 0.15( 9.13%)d 0.50( 30.32%) 0.0000 0.0000 0.0013 0.7781 0.0000 -0.0129 -0.1278 0.0000 0.0109 -0.2733 0.0000 0.0000 0.0000 0.3329 0.0000 0.0000 -0.4247 0.1097 109. (0.00015) RY*( 2)Cl 8 s( 7.95%)p 2.80( 22.24%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2818 0.0000 0.0290 0.2310 0.0000 0.0064 -0.4101 0.0000 0.0000 0.0000 0.1532 0.0000 0.0000 0.7358 -0.3650 110. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00( 46.02%)d 1.17( 53.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6783 0.0000 0.6507 0.3410 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 1.18%)p50.31( 59.27%)d33.57( 39.55%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0265 -0.7098 0.0000 -0.0292 -0.2956 0.0000 0.0000 0.0000 -0.5340 0.0000 0.0000 0.2420 0.2274 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 50.15%)d 0.99( 49.85%) 113. (0.00004) RY*( 6)Cl 8 s( 7.21%)p 9.97( 71.91%)d 2.90( 20.88%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 3.88%)d24.74( 96.12%) 115. (0.00001) RY*( 8)Cl 8 s( 19.43%)p 1.26( 24.45%)d 2.89( 56.12%) 116. (0.00001) RY*( 9)Cl 8 s( 3.71%)p 3.57( 13.23%)d22.42( 83.06%) 117. (0.07478) BD*( 1)Br 1 -Al 4 ( 21.10%) 0.4594*Br 1 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.7635 -0.0226 0.4471 0.0105 0.0000 0.0000 ( 78.90%) -0.8882*Al 4 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5445 -0.0002 0.0000 0.6928 0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0825 -0.0674 118. (0.07478) BD*( 1)Br 2 -Al 3 ( 21.10%) 0.4594*Br 2 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.7635 -0.0226 0.4471 0.0105 0.0000 0.0000 ( 78.90%) -0.8882*Al 3 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5445 0.0002 0.0000 0.6928 0.0516 -0.0001 -0.4411 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0825 0.0674 119. (0.13486) BD*( 1)Al 3 -Cl 5 ( 87.94%) 0.9378*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 -0.1502 -0.0874 0.0446 ( 12.06%) -0.3473*Cl 5 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 120. (0.13486) BD*( 1)Al 3 -Cl 6 ( 87.94%) 0.9378*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 0.1502 -0.0874 0.0446 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4772 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 121. (0.07896) BD*( 1)Al 3 -Cl 8 ( 82.68%) 0.9093*Al 3 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 -0.1174 0.0000 0.0000 -0.0874 0.0701 ( 17.32%) -0.4162*Cl 8 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7351 -0.0235 0.0000 0.4090 -0.0096 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 122. (0.13486) BD*( 1)Al 4 -Cl 5 ( 87.94%) 0.9378*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 -0.1502 0.0874 -0.0446 ( 12.06%) -0.3473*Cl 5 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 123. (0.13486) BD*( 1)Al 4 -Cl 6 ( 87.94%) 0.9378*Al 4 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0128 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 0.1502 0.0874 -0.0446 ( 12.06%) -0.3473*Cl 6 s( 22.77%)p 3.38( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4772 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 124. (0.07896) BD*( 1)Al 4 -Cl 7 ( 82.68%) 0.9093*Al 4 s( 29.95%)p 2.25( 67.42%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 0.1174 0.0000 0.0000 0.0874 -0.0701 ( 17.32%) -0.4162*Cl 7 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7351 -0.0235 0.0000 0.4090 -0.0096 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 -Al 4 90.0 150.2 -- -- -- 90.0 327.7 2.5 2. BD ( 1)Br 2 -Al 3 90.0 330.2 -- -- -- 90.0 147.7 2.5 3. BD ( 1)Al 3 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 4. BD ( 1)Al 3 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 5. BD ( 1)Al 3 -Cl 8 90.0 28.7 90.0 31.4 2.7 -- -- -- 6. BD ( 1)Al 4 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 7. BD ( 1)Al 4 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 8. BD ( 1)Al 4 -Cl 7 90.0 208.7 90.0 211.4 2.7 -- -- -- 40. LP ( 2)Br 1 -- -- 90.0 240.3 -- -- -- -- 41. LP ( 3)Br 1 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 2 -- -- 90.0 60.3 -- -- -- -- 44. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 90.0 0.5 -- -- -- -- 47. LP ( 1)Cl 6 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 6 -- -- 90.0 0.5 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 208.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 298.8 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 28.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 118.8 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Al 3 -Cl 5 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 120. BD*( 1)Al 3 -Cl 6 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 122. BD*( 1)Al 4 -Cl 5 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 123. BD*( 1)Al 4 -Cl 6 135.1 90.0 143.1 89.6 8.0 53.8 270.5 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)Br 1 -Al 4 /122. BD*( 1)Al 4 -Cl 5 2.72 0.58 0.036 1. BD ( 1)Br 1 -Al 4 /123. BD*( 1)Al 4 -Cl 6 2.72 0.58 0.036 1. BD ( 1)Br 1 -Al 4 /124. BD*( 1)Al 4 -Cl 7 1.85 0.66 0.032 2. BD ( 1)Br 2 -Al 3 /119. BD*( 1)Al 3 -Cl 5 2.72 0.58 0.036 2. BD ( 1)Br 2 -Al 3 /120. BD*( 1)Al 3 -Cl 6 2.72 0.58 0.036 2. BD ( 1)Br 2 -Al 3 /121. BD*( 1)Al 3 -Cl 8 1.85 0.66 0.032 3. BD ( 1)Al 3 -Cl 5 / 64. RY*( 2)Al 3 0.54 1.06 0.021 3. BD ( 1)Al 3 -Cl 5 / 78. RY*( 7)Al 4 0.53 0.88 0.019 3. BD ( 1)Al 3 -Cl 5 /117. BD*( 1)Br 1 -Al 4 0.81 0.79 0.023 3. BD ( 1)Al 3 -Cl 5 /118. BD*( 1)Br 2 -Al 3 1.23 0.79 0.028 3. BD ( 1)Al 3 -Cl 5 /120. BD*( 1)Al 3 -Cl 6 2.87 0.70 0.041 3. BD ( 1)Al 3 -Cl 5 /121. BD*( 1)Al 3 -Cl 8 1.13 0.78 0.027 3. BD ( 1)Al 3 -Cl 5 /122. BD*( 1)Al 4 -Cl 5 0.89 0.70 0.023 3. BD ( 1)Al 3 -Cl 5 /123. BD*( 1)Al 4 -Cl 6 2.32 0.70 0.037 3. BD ( 1)Al 3 -Cl 5 /124. BD*( 1)Al 4 -Cl 7 0.51 0.78 0.018 4. BD ( 1)Al 3 -Cl 6 / 64. RY*( 2)Al 3 0.54 1.06 0.021 4. BD ( 1)Al 3 -Cl 6 / 78. RY*( 7)Al 4 0.53 0.88 0.019 4. BD ( 1)Al 3 -Cl 6 /117. BD*( 1)Br 1 -Al 4 0.81 0.79 0.023 4. BD ( 1)Al 3 -Cl 6 /118. BD*( 1)Br 2 -Al 3 1.23 0.79 0.028 4. BD ( 1)Al 3 -Cl 6 /119. BD*( 1)Al 3 -Cl 5 2.87 0.70 0.041 4. BD ( 1)Al 3 -Cl 6 /121. BD*( 1)Al 3 -Cl 8 1.13 0.78 0.027 4. BD ( 1)Al 3 -Cl 6 /122. BD*( 1)Al 4 -Cl 5 2.32 0.70 0.037 4. BD ( 1)Al 3 -Cl 6 /123. BD*( 1)Al 4 -Cl 6 0.89 0.70 0.023 4. BD ( 1)Al 3 -Cl 6 /124. BD*( 1)Al 4 -Cl 7 0.51 0.78 0.018 5. BD ( 1)Al 3 -Cl 8 / 65. RY*( 3)Al 3 0.90 1.10 0.028 5. BD ( 1)Al 3 -Cl 8 /118. BD*( 1)Br 2 -Al 3 0.92 0.84 0.025 5. BD ( 1)Al 3 -Cl 8 /119. BD*( 1)Al 3 -Cl 5 1.74 0.75 0.033 5. BD ( 1)Al 3 -Cl 8 /120. BD*( 1)Al 3 -Cl 6 1.74 0.75 0.033 6. BD ( 1)Al 4 -Cl 5 / 69. RY*( 7)Al 3 0.53 0.88 0.019 6. BD ( 1)Al 4 -Cl 5 / 73. RY*( 2)Al 4 0.54 1.06 0.021 6. BD ( 1)Al 4 -Cl 5 /117. BD*( 1)Br 1 -Al 4 1.23 0.79 0.028 6. BD ( 1)Al 4 -Cl 5 /118. BD*( 1)Br 2 -Al 3 0.81 0.79 0.023 6. BD ( 1)Al 4 -Cl 5 /119. BD*( 1)Al 3 -Cl 5 0.89 0.70 0.023 6. BD ( 1)Al 4 -Cl 5 /120. BD*( 1)Al 3 -Cl 6 2.32 0.70 0.037 6. BD ( 1)Al 4 -Cl 5 /121. BD*( 1)Al 3 -Cl 8 0.51 0.78 0.018 6. BD ( 1)Al 4 -Cl 5 /123. BD*( 1)Al 4 -Cl 6 2.87 0.70 0.041 6. BD ( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Cl 7 1.13 0.78 0.027 7. BD ( 1)Al 4 -Cl 6 / 69. RY*( 7)Al 3 0.53 0.88 0.019 7. BD ( 1)Al 4 -Cl 6 / 73. RY*( 2)Al 4 0.54 1.06 0.021 7. BD ( 1)Al 4 -Cl 6 /117. BD*( 1)Br 1 -Al 4 1.23 0.79 0.028 7. BD ( 1)Al 4 -Cl 6 /118. BD*( 1)Br 2 -Al 3 0.81 0.79 0.023 7. BD ( 1)Al 4 -Cl 6 /119. BD*( 1)Al 3 -Cl 5 2.32 0.70 0.037 7. BD ( 1)Al 4 -Cl 6 /120. BD*( 1)Al 3 -Cl 6 0.89 0.70 0.023 7. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Al 3 -Cl 8 0.51 0.78 0.018 7. BD ( 1)Al 4 -Cl 6 /122. BD*( 1)Al 4 -Cl 5 2.87 0.70 0.041 7. BD ( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Cl 7 1.13 0.78 0.027 8. BD ( 1)Al 4 -Cl 7 / 74. RY*( 3)Al 4 0.90 1.10 0.028 8. BD ( 1)Al 4 -Cl 7 /117. BD*( 1)Br 1 -Al 4 0.92 0.84 0.025 8. BD ( 1)Al 4 -Cl 7 /122. BD*( 1)Al 4 -Cl 5 1.74 0.75 0.033 8. BD ( 1)Al 4 -Cl 7 /123. BD*( 1)Al 4 -Cl 6 1.74 0.75 0.033 10. CR ( 2)Al 3 /122. BD*( 1)Al 4 -Cl 5 0.94 4.80 0.062 10. CR ( 2)Al 3 /123. BD*( 1)Al 4 -Cl 6 0.94 4.80 0.062 15. CR ( 2)Al 4 /119. BD*( 1)Al 3 -Cl 5 0.94 4.80 0.062 15. CR ( 2)Al 4 /120. BD*( 1)Al 3 -Cl 6 0.94 4.80 0.062 20. CR ( 2)Cl 5 / 63. RY*( 1)Al 3 0.51 10.44 0.065 20. CR ( 2)Cl 5 / 64. RY*( 2)Al 3 0.73 10.45 0.079 20. CR ( 2)Cl 5 / 72. RY*( 1)Al 4 0.51 10.44 0.065 20. CR ( 2)Cl 5 / 73. RY*( 2)Al 4 0.73 10.45 0.079 25. CR ( 2)Cl 6 / 63. RY*( 1)Al 3 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 64. RY*( 2)Al 3 0.73 10.45 0.079 25. CR ( 2)Cl 6 / 72. RY*( 1)Al 4 0.51 10.44 0.065 25. CR ( 2)Cl 6 / 73. RY*( 2)Al 4 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 72. RY*( 1)Al 4 0.54 10.17 0.066 30. CR ( 2)Cl 7 / 74. RY*( 3)Al 4 2.00 10.16 0.128 30. CR ( 2)Cl 7 / 77. RY*( 6)Al 4 0.66 10.06 0.073 35. CR ( 2)Cl 8 / 63. RY*( 1)Al 3 0.54 10.17 0.066 35. CR ( 2)Cl 8 / 65. RY*( 3)Al 3 2.00 10.16 0.128 35. CR ( 2)Cl 8 / 68. RY*( 6)Al 3 0.66 10.06 0.073 39. LP ( 1)Br 1 / 55. RY*( 1)Br 1 0.66 4.32 0.048 39. LP ( 1)Br 1 / 58. RY*( 4)Br 1 0.86 16.37 0.106 39. LP ( 1)Br 1 / 72. RY*( 1)Al 4 0.59 1.01 0.022 39. LP ( 1)Br 1 / 74. RY*( 3)Al 4 1.42 1.00 0.034 39. LP ( 1)Br 1 / 76. RY*( 5)Al 4 1.51 0.97 0.034 39. LP ( 1)Br 1 /124. BD*( 1)Al 4 -Cl 7 0.89 0.73 0.023 40. LP ( 2)Br 1 / 72. RY*( 1)Al 4 1.57 0.70 0.030 40. LP ( 2)Br 1 / 77. RY*( 6)Al 4 0.57 0.59 0.017 40. LP ( 2)Br 1 /122. BD*( 1)Al 4 -Cl 5 2.81 0.34 0.028 40. LP ( 2)Br 1 /123. BD*( 1)Al 4 -Cl 6 2.81 0.34 0.028 40. LP ( 2)Br 1 /124. BD*( 1)Al 4 -Cl 7 6.03 0.42 0.045 41. LP ( 3)Br 1 / 73. RY*( 2)Al 4 0.97 0.70 0.024 41. LP ( 3)Br 1 / 75. RY*( 4)Al 4 1.25 0.71 0.027 41. LP ( 3)Br 1 /122. BD*( 1)Al 4 -Cl 5 5.96 0.34 0.041 41. LP ( 3)Br 1 /123. BD*( 1)Al 4 -Cl 6 5.96 0.34 0.041 42. LP ( 1)Br 2 / 59. RY*( 1)Br 2 0.66 4.32 0.048 42. LP ( 1)Br 2 / 62. RY*( 4)Br 2 0.86 16.37 0.106 42. LP ( 1)Br 2 / 63. RY*( 1)Al 3 0.59 1.01 0.022 42. LP ( 1)Br 2 / 65. RY*( 3)Al 3 1.42 1.00 0.034 42. LP ( 1)Br 2 / 67. RY*( 5)Al 3 1.51 0.97 0.034 42. LP ( 1)Br 2 /121. BD*( 1)Al 3 -Cl 8 0.89 0.73 0.023 43. LP ( 2)Br 2 / 63. RY*( 1)Al 3 1.57 0.70 0.030 43. LP ( 2)Br 2 / 68. RY*( 6)Al 3 0.57 0.59 0.017 43. LP ( 2)Br 2 /119. BD*( 1)Al 3 -Cl 5 2.81 0.34 0.028 43. LP ( 2)Br 2 /120. BD*( 1)Al 3 -Cl 6 2.81 0.34 0.028 43. LP ( 2)Br 2 /121. BD*( 1)Al 3 -Cl 8 6.03 0.42 0.045 44. LP ( 3)Br 2 / 64. RY*( 2)Al 3 0.97 0.70 0.024 44. LP ( 3)Br 2 / 66. RY*( 4)Al 3 1.25 0.71 0.027 44. LP ( 3)Br 2 /119. BD*( 1)Al 3 -Cl 5 5.96 0.34 0.041 44. LP ( 3)Br 2 /120. BD*( 1)Al 3 -Cl 6 5.96 0.34 0.041 45. LP ( 1)Cl 5 / 63. RY*( 1)Al 3 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 64. RY*( 2)Al 3 1.00 1.20 0.031 45. LP ( 1)Cl 5 / 72. RY*( 1)Al 4 0.54 1.19 0.023 45. LP ( 1)Cl 5 / 73. RY*( 2)Al 4 1.00 1.20 0.031 46. LP ( 2)Cl 5 /117. BD*( 1)Br 1 -Al 4 3.14 0.51 0.036 46. LP ( 2)Cl 5 /118. BD*( 1)Br 2 -Al 3 3.14 0.51 0.036 46. LP ( 2)Cl 5 /121. BD*( 1)Al 3 -Cl 8 2.94 0.51 0.035 46. LP ( 2)Cl 5 /124. BD*( 1)Al 4 -Cl 7 2.94 0.51 0.035 47. LP ( 1)Cl 6 / 63. RY*( 1)Al 3 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 64. RY*( 2)Al 3 1.00 1.20 0.031 47. LP ( 1)Cl 6 / 72. RY*( 1)Al 4 0.54 1.19 0.023 47. LP ( 1)Cl 6 / 73. RY*( 2)Al 4 1.00 1.20 0.031 48. LP ( 2)Cl 6 /117. BD*( 1)Br 1 -Al 4 3.14 0.51 0.036 48. LP ( 2)Cl 6 /118. BD*( 1)Br 2 -Al 3 3.14 0.51 0.036 48. LP ( 2)Cl 6 /121. BD*( 1)Al 3 -Cl 8 2.94 0.51 0.035 48. LP ( 2)Cl 6 /124. BD*( 1)Al 4 -Cl 7 2.94 0.51 0.035 49. LP ( 1)Cl 7 / 72. RY*( 1)Al 4 0.60 1.28 0.025 49. LP ( 1)Cl 7 / 74. RY*( 3)Al 4 2.50 1.26 0.050 49. LP ( 1)Cl 7 / 77. RY*( 6)Al 4 0.92 1.17 0.029 49. LP ( 1)Cl 7 /117. BD*( 1)Br 1 -Al 4 1.22 1.00 0.032 50. LP ( 2)Cl 7 / 55. RY*( 1)Br 1 0.65 4.03 0.047 50. LP ( 2)Cl 7 / 58. RY*( 4)Br 1 0.82 16.08 0.104 50. LP ( 2)Cl 7 / 72. RY*( 1)Al 4 2.50 0.73 0.038 50. LP ( 2)Cl 7 / 74. RY*( 3)Al 4 0.71 0.72 0.020 50. LP ( 2)Cl 7 /117. BD*( 1)Br 1 -Al 4 7.38 0.45 0.052 50. LP ( 2)Cl 7 /122. BD*( 1)Al 4 -Cl 5 3.14 0.37 0.031 50. LP ( 2)Cl 7 /123. BD*( 1)Al 4 -Cl 6 3.14 0.37 0.031 51. LP ( 3)Cl 7 / 73. RY*( 2)Al 4 1.30 0.73 0.028 51. LP ( 3)Cl 7 / 75. RY*( 4)Al 4 1.92 0.75 0.034 51. LP ( 3)Cl 7 /122. BD*( 1)Al 4 -Cl 5 6.24 0.37 0.044 51. LP ( 3)Cl 7 /123. BD*( 1)Al 4 -Cl 6 6.24 0.37 0.044 52. LP ( 1)Cl 8 / 63. RY*( 1)Al 3 0.60 1.28 0.025 52. LP ( 1)Cl 8 / 65. RY*( 3)Al 3 2.50 1.26 0.050 52. LP ( 1)Cl 8 / 68. RY*( 6)Al 3 0.92 1.17 0.029 52. LP ( 1)Cl 8 /118. BD*( 1)Br 2 -Al 3 1.22 1.00 0.032 53. LP ( 2)Cl 8 / 59. RY*( 1)Br 2 0.65 4.03 0.047 53. LP ( 2)Cl 8 / 62. RY*( 4)Br 2 0.82 16.08 0.104 53. LP ( 2)Cl 8 / 63. RY*( 1)Al 3 2.50 0.73 0.038 53. LP ( 2)Cl 8 / 65. RY*( 3)Al 3 0.71 0.72 0.020 53. LP ( 2)Cl 8 /118. BD*( 1)Br 2 -Al 3 7.38 0.45 0.052 53. LP ( 2)Cl 8 /119. BD*( 1)Al 3 -Cl 5 3.14 0.37 0.031 53. LP ( 2)Cl 8 /120. BD*( 1)Al 3 -Cl 6 3.14 0.37 0.031 54. LP ( 3)Cl 8 / 64. RY*( 2)Al 3 1.30 0.73 0.028 54. LP ( 3)Cl 8 / 66. RY*( 4)Al 3 1.92 0.75 0.034 54. LP ( 3)Cl 8 /119. BD*( 1)Al 3 -Cl 5 6.24 0.37 0.044 54. LP ( 3)Cl 8 /120. BD*( 1)Al 3 -Cl 6 6.24 0.37 0.044 119. BD*( 1)Al 3 -Cl 5 / 63. RY*( 1)Al 3 1.28 0.36 0.068 119. BD*( 1)Al 3 -Cl 5 / 64. RY*( 2)Al 3 3.20 0.37 0.109 119. BD*( 1)Al 3 -Cl 5 / 83. RY*( 3)Cl 5 0.65 1.01 0.088 119. BD*( 1)Al 3 -Cl 5 /118. BD*( 1)Br 2 -Al 3 2.79 0.09 0.043 119. BD*( 1)Al 3 -Cl 5 /121. BD*( 1)Al 3 -Cl 8 1.83 0.08 0.034 120. BD*( 1)Al 3 -Cl 6 / 63. RY*( 1)Al 3 1.28 0.36 0.068 120. BD*( 1)Al 3 -Cl 6 / 64. RY*( 2)Al 3 3.20 0.37 0.109 120. BD*( 1)Al 3 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 120. BD*( 1)Al 3 -Cl 6 /118. BD*( 1)Br 2 -Al 3 2.79 0.09 0.043 120. BD*( 1)Al 3 -Cl 6 /121. BD*( 1)Al 3 -Cl 8 1.83 0.08 0.034 122. BD*( 1)Al 4 -Cl 5 / 72. RY*( 1)Al 4 1.28 0.36 0.068 122. BD*( 1)Al 4 -Cl 5 / 73. RY*( 2)Al 4 3.20 0.37 0.109 122. BD*( 1)Al 4 -Cl 5 / 83. RY*( 3)Cl 5 0.65 1.01 0.088 122. BD*( 1)Al 4 -Cl 5 /117. BD*( 1)Br 1 -Al 4 2.79 0.09 0.043 122. BD*( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Cl 7 1.83 0.08 0.034 123. BD*( 1)Al 4 -Cl 6 / 72. RY*( 1)Al 4 1.28 0.36 0.068 123. BD*( 1)Al 4 -Cl 6 / 73. RY*( 2)Al 4 3.20 0.37 0.109 123. BD*( 1)Al 4 -Cl 6 / 92. RY*( 3)Cl 6 0.65 1.01 0.088 123. BD*( 1)Al 4 -Cl 6 /117. BD*( 1)Br 1 -Al 4 2.79 0.09 0.043 123. BD*( 1)Al 4 -Cl 6 /124. BD*( 1)Al 4 -Cl 7 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 4 1.96929 -0.55262 122(g),123(g),124(g) 2. BD ( 1)Br 2 -Al 3 1.96929 -0.55262 119(g),120(g),121(g) 3. BD ( 1)Al 3 -Cl 5 1.96825 -0.67360 120(g),123(v),118(g),121(g) 122(g),117(v),64(g),78(v) 124(v) 4. BD ( 1)Al 3 -Cl 6 1.96825 -0.67360 119(g),122(v),118(g),121(g) 123(g),117(v),64(g),78(v) 124(v) 5. BD ( 1)Al 3 -Cl 8 1.97671 -0.72692 119(g),120(g),118(g),65(g) 6. BD ( 1)Al 4 -Cl 5 1.96825 -0.67360 123(g),120(v),117(g),124(g) 119(g),118(v),73(g),69(v) 121(v) 7. BD ( 1)Al 4 -Cl 6 1.96825 -0.67360 122(g),119(v),117(g),124(g) 120(g),118(v),73(g),69(v) 121(v) 8. BD ( 1)Al 4 -Cl 7 1.97671 -0.72692 122(g),123(g),117(g),74(g) 9. CR ( 1)Al 3 2.00000 -55.60936 10. CR ( 2)Al 3 1.99943 -4.77064 122(v),123(v) 11. CR ( 3)Al 3 1.99996 -2.79909 12. CR ( 4)Al 3 1.99992 -2.80164 13. CR ( 5)Al 3 1.99991 -2.80333 14. CR ( 1)Al 4 2.00000 -55.60936 15. CR ( 2)Al 4 1.99943 -4.77064 119(v),120(v) 16. CR ( 3)Al 4 1.99996 -2.79909 17. CR ( 4)Al 4 1.99992 -2.80164 18. CR ( 5)Al 4 1.99991 -2.80333 19. CR ( 1)Cl 5 2.00000 -100.72233 20. CR ( 2)Cl 5 1.99979 -10.05801 64(v),73(v),63(v),72(v) 21. CR ( 3)Cl 5 1.99999 -7.27670 22. CR ( 4)Cl 5 1.99994 -7.28056 23. CR ( 5)Cl 5 1.99997 -7.27991 24. CR ( 1)Cl 6 2.00000 -100.72233 25. CR ( 2)Cl 6 1.99979 -10.05801 64(v),73(v),63(v),72(v) 26. CR ( 3)Cl 6 1.99999 -7.27670 27. CR ( 4)Cl 6 1.99994 -7.28056 28. CR ( 5)Cl 6 1.99997 -7.27991 29. CR ( 1)Cl 7 2.00000 -100.87479 30. CR ( 2)Cl 7 1.99977 -9.78142 74(v),77(v),72(v) 31. CR ( 3)Cl 7 1.99995 -7.22519 32. CR ( 4)Cl 7 1.99997 -7.22287 33. CR ( 5)Cl 7 1.99999 -7.22205 34. CR ( 1)Cl 8 2.00000 -100.87479 35. CR ( 2)Cl 8 1.99977 -9.78142 65(v),68(v),63(v) 36. CR ( 3)Cl 8 1.99995 -7.22519 37. CR ( 4)Cl 8 1.99997 -7.22287 38. CR ( 5)Cl 8 1.99999 -7.22205 39. LP ( 1)Br 1 1.97997 -0.62594 76(v),74(v),124(v),58(g) 55(g),72(v) 40. LP ( 2)Br 1 1.92816 -0.31078 124(v),122(v),123(v),72(v) 77(v) 41. LP ( 3)Br 1 1.91958 -0.31210 122(v),123(v),75(v),73(v) 42. LP ( 1)Br 2 1.97997 -0.62594 67(v),65(v),121(v),62(g) 59(g),63(v) 43. LP ( 2)Br 2 1.92816 -0.31078 121(v),119(v),120(v),63(v) 68(v) 44. LP ( 3)Br 2 1.91958 -0.31210 119(v),120(v),66(v),64(v) 45. LP ( 1)Cl 5 1.98243 -0.80886 64(v),73(v),63(v),72(v) 46. LP ( 2)Cl 5 1.95287 -0.39717 117(v),118(v),121(v),124(v) 47. LP ( 1)Cl 6 1.98243 -0.80886 64(v),73(v),63(v),72(v) 48. LP ( 2)Cl 6 1.95287 -0.39717 117(v),118(v),121(v),124(v) 49. LP ( 1)Cl 7 1.98351 -0.89057 74(v),117(v),77(v),72(v) 50. LP ( 2)Cl 7 1.93154 -0.34145 117(v),122(v),123(v),72(v) 58(r),74(v),55(r) 51. LP ( 3)Cl 7 1.92440 -0.34349 122(v),123(v),75(v),73(v) 52. LP ( 1)Cl 8 1.98351 -0.89057 65(v),118(v),68(v),63(v) 53. LP ( 2)Cl 8 1.93154 -0.34145 118(v),119(v),120(v),63(v) 62(r),65(v),59(r) 54. LP ( 3)Cl 8 1.92440 -0.34349 119(v),120(v),66(v),64(v) 55. RY*( 1)Br 1 0.00007 3.68963 56. RY*( 2)Br 1 0.00005 0.79188 57. RY*( 3)Br 1 0.00004 0.55470 58. RY*( 4)Br 1 0.00001 15.74024 59. RY*( 1)Br 2 0.00007 3.68963 60. RY*( 2)Br 2 0.00005 0.79188 61. RY*( 3)Br 2 0.00004 0.55470 62. RY*( 4)Br 2 0.00001 15.74024 63. RY*( 1)Al 3 0.02588 0.38566 64. RY*( 2)Al 3 0.02304 0.39097 65. RY*( 3)Al 3 0.02014 0.37424 66. RY*( 4)Al 3 0.00828 0.40267 67. RY*( 5)Al 3 0.00519 0.34096 68. RY*( 6)Al 3 0.00311 0.28352 69. RY*( 7)Al 3 0.00206 0.20980 70. RY*( 8)Al 3 0.00187 0.37005 71. RY*( 9)Al 3 0.00068 0.19465 72. RY*( 1)Al 4 0.02588 0.38566 73. RY*( 2)Al 4 0.02304 0.39097 74. RY*( 3)Al 4 0.02014 0.37424 75. RY*( 4)Al 4 0.00828 0.40267 76. RY*( 5)Al 4 0.00519 0.34096 77. RY*( 6)Al 4 0.00311 0.28352 78. RY*( 7)Al 4 0.00206 0.20980 79. RY*( 8)Al 4 0.00187 0.37005 80. RY*( 9)Al 4 0.00068 0.19465 81. RY*( 1)Cl 5 0.00040 0.75278 82. RY*( 2)Cl 5 0.00035 0.76765 83. RY*( 3)Cl 5 0.00026 1.03325 84. RY*( 4)Cl 5 0.00026 0.80493 85. RY*( 5)Cl 5 0.00018 0.69466 86. RY*( 6)Cl 5 0.00015 0.63298 87. RY*( 7)Cl 5 0.00014 0.67223 88. RY*( 8)Cl 5 0.00005 0.52098 89. RY*( 9)Cl 5 0.00002 0.77072 90. RY*( 1)Cl 6 0.00040 0.75278 91. RY*( 2)Cl 6 0.00035 0.76765 92. RY*( 3)Cl 6 0.00026 1.03325 93. RY*( 4)Cl 6 0.00026 0.80493 94. RY*( 5)Cl 6 0.00018 0.69466 95. RY*( 6)Cl 6 0.00015 0.63298 96. RY*( 7)Cl 6 0.00014 0.67223 97. RY*( 8)Cl 6 0.00005 0.52098 98. RY*( 9)Cl 6 0.00002 0.77072 99. RY*( 1)Cl 7 0.00027 0.79694 100. RY*( 2)Cl 7 0.00015 0.89338 101. RY*( 3)Cl 7 0.00011 0.64775 102. RY*( 4)Cl 7 0.00012 0.57395 103. RY*( 5)Cl 7 0.00007 0.75566 104. RY*( 6)Cl 7 0.00004 0.71860 105. RY*( 7)Cl 7 0.00001 0.84348 106. RY*( 8)Cl 7 0.00001 0.75080 107. RY*( 9)Cl 7 0.00001 0.80507 108. RY*( 1)Cl 8 0.00027 0.79694 109. RY*( 2)Cl 8 0.00015 0.89338 110. RY*( 3)Cl 8 0.00011 0.64775 111. RY*( 4)Cl 8 0.00012 0.57395 112. RY*( 5)Cl 8 0.00007 0.75566 113. RY*( 6)Cl 8 0.00004 0.71860 114. RY*( 7)Cl 8 0.00001 0.84348 115. RY*( 8)Cl 8 0.00001 0.75080 116. RY*( 9)Cl 8 0.00001 0.80507 117. BD*( 1)Br 1 -Al 4 0.07478 0.11266 118. BD*( 1)Br 2 -Al 3 0.07478 0.11266 119. BD*( 1)Al 3 -Cl 5 0.13486 0.02587 123(v),120(g),122(g),64(g) 118(g),121(g),63(g),83(g) 120. BD*( 1)Al 3 -Cl 6 0.13486 0.02587 123(g),119(g),122(v),64(g) 118(g),121(g),63(g),92(g) 121. BD*( 1)Al 3 -Cl 8 0.07896 0.10885 122. BD*( 1)Al 4 -Cl 5 0.13486 0.02587 119(g),123(g),120(v),73(g) 117(g),124(g),72(g),83(g) 123. BD*( 1)Al 4 -Cl 6 0.13486 0.02587 120(g),119(v),122(g),73(g) 117(g),124(g),72(g),92(g) 124. BD*( 1)Al 4 -Cl 7 0.07896 0.10885 ------------------------------- Total Lewis 162.96708 ( 99.3702%) Valence non-Lewis 0.84691 ( 0.5164%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7001 -2.4054 -0.0011 -0.0010 0.0010 0.6321 Low frequencies --- 17.6721 48.9236 72.9633 Diagonal vibrational polarizability: 75.3252466 98.5694554 41.2913789 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 BU AU AG Frequencies -- 17.6721 48.9236 72.9632 Red. masses -- 43.7711 46.9516 52.1554 Frc consts -- 0.0081 0.0662 0.1636 IR Inten -- 0.4819 0.0706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.14 0.29 0.00 0.00 0.00 0.38 -0.04 0.45 0.00 2 35 0.14 0.29 0.00 0.00 0.00 0.38 0.04 -0.45 0.00 3 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 0.21 -0.12 0.00 4 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 -0.21 0.12 0.00 5 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 6 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 7 17 0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 0.35 0.00 8 17 0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 -0.35 0.00 4 5 6 AG BG AU Frequencies -- 104.9597 109.5101 117.1341 Red. masses -- 39.5732 36.5418 34.7005 Frc consts -- 0.2569 0.2582 0.2805 IR Inten -- 0.0000 0.0000 8.6760 Atom AN X Y Z X Y Z X Y Z 1 35 0.22 -0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 2 35 -0.22 0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 3 13 -0.29 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 4 13 0.29 0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 5 17 0.00 0.00 0.04 -0.64 0.10 0.00 0.00 0.00 0.45 6 17 0.00 0.00 -0.04 0.64 -0.10 0.00 0.00 0.00 0.45 7 17 0.00 0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 8 17 0.00 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 7 8 9 BU BG BU Frequencies -- 119.6949 157.3648 159.6260 Red. masses -- 37.6906 31.2980 39.3923 Frc consts -- 0.3182 0.4566 0.5914 IR Inten -- 12.7596 0.0000 6.3197 Atom AN X Y Z X Y Z X Y Z 1 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 2 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 3 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 4 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 5 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 6 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 7 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 8 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 10 11 12 AG BG BU Frequencies -- 191.6522 263.9891 280.1699 Red. masses -- 36.5372 31.0085 37.8791 Frc consts -- 0.7907 1.2732 1.7518 IR Inten -- 0.0000 0.0000 28.7811 Atom AN X Y Z X Y Z X Y Z 1 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 2 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 3 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 4 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 5 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 6 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 7 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 8 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 13 14 15 AG AU BU Frequencies -- 308.0669 413.2672 421.5267 Red. masses -- 36.4755 29.3577 30.1833 Frc consts -- 2.0396 2.9542 3.1599 IR Inten -- 0.0000 149.0174 438.9773 Atom AN X Y Z X Y Z X Y Z 1 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 2 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 3 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 4 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 7 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 8 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 16 17 18 AG AG BU Frequencies -- 459.5759 574.1744 578.9794 Red. masses -- 29.6303 29.3890 29.3564 Frc consts -- 3.6872 5.7085 5.7980 IR Inten -- 0.0000 0.0000 316.0886 Atom AN X Y Z X Y Z X Y Z 1 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 2 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 3 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 4 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 7 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 8 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 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 17 and mass 34.96885 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 -- 2891.845477976.223819545.86934 X -0.39826 0.91727 0.00000 Y 0.91727 0.39826 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02995 0.01086 0.00907 Rotational constants (GHZ): 0.62408 0.22627 0.18906 Zero-point vibrational energy 26313.4 (Joules/Mol) 6.28904 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.43 70.39 104.98 151.01 157.56 (Kelvin) 168.53 172.21 226.41 229.67 275.74 379.82 403.10 443.24 594.60 606.48 661.23 826.11 833.02 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033497 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449785 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.761 119.986 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.799 44.143 Vibration 1 0.593 1.986 6.880 Vibration 2 0.595 1.978 4.860 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.278 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.581 Vibration 9 0.621 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.915 Vibration 15 0.784 1.423 0.887 Vibration 16 0.817 1.340 0.767 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.255515D+16 15.407417 35.476889 Total V=0 0.104067D+21 20.017313 46.091566 Vib (Bot) 0.371141D+01 0.569539 1.311412 Vib (Bot) 1 0.117225D+02 1.069021 2.461513 Vib (Bot) 2 0.422586D+01 0.625915 1.441223 Vib (Bot) 3 0.282551D+01 0.451097 1.038689 Vib (Bot) 4 0.195338D+01 0.290787 0.669562 Vib (Bot) 5 0.187045D+01 0.271946 0.626178 Vib (Bot) 6 0.174579D+01 0.241992 0.557207 Vib (Bot) 7 0.170744D+01 0.232346 0.534995 Vib (Bot) 8 0.128573D+01 0.109149 0.251324 Vib (Bot) 9 0.126664D+01 0.102653 0.236368 Vib (Bot) 10 0.104366D+01 0.018559 0.042733 Vib (Bot) 11 0.734304D+00 -0.134124 -0.308832 Vib (Bot) 12 0.686172D+00 -0.163567 -0.376628 Vib (Bot) 13 0.614492D+00 -0.211484 -0.486960 Vib (Bot) 14 0.427057D+00 -0.369514 -0.850837 Vib (Bot) 15 0.416069D+00 -0.380834 -0.876903 Vib (Bot) 16 0.370228D+00 -0.431531 -0.993637 Vib (Bot) 17 0.266940D+00 -0.573586 -1.320730 Vib (Bot) 18 0.263460D+00 -0.579285 -1.333854 Vib (V=0) 0.151159D+06 5.179435 11.926089 Vib (V=0) 1 0.122332D+02 1.087540 2.504153 Vib (V=0) 2 0.475534D+01 0.677181 1.559268 Vib (V=0) 3 0.336941D+01 0.527554 1.214737 Vib (V=0) 4 0.251636D+01 0.400772 0.922812 Vib (V=0) 5 0.243612D+01 0.386699 0.890408 Vib (V=0) 6 0.231598D+01 0.364735 0.839833 Vib (V=0) 7 0.227914D+01 0.357772 0.823800 Vib (V=0) 8 0.187953D+01 0.274048 0.631020 Vib (V=0) 9 0.186176D+01 0.269923 0.621520 Vib (V=0) 10 0.165725D+01 0.219388 0.505159 Vib (V=0) 11 0.138837D+01 0.142505 0.328131 Vib (V=0) 12 0.134902D+01 0.130018 0.299377 Vib (V=0) 13 0.129221D+01 0.111334 0.256356 Vib (V=0) 14 0.115755D+01 0.063541 0.146310 Vib (V=0) 15 0.115047D+01 0.060876 0.140172 Vib (V=0) 16 0.112215D+01 0.050050 0.115245 Vib (V=0) 17 0.106680D+01 0.028081 0.064659 Vib (V=0) 18 0.106516D+01 0.027417 0.063129 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265589D+07 6.424210 14.792291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 -0.000000685 0.000032289 0.000000000 2 35 0.000000685 -0.000032289 0.000000000 3 13 -0.000002409 0.000034049 0.000000000 4 13 0.000002409 -0.000034049 0.000000000 5 17 0.000000000 0.000000000 0.000017440 6 17 0.000000000 0.000000000 -0.000017440 7 17 -0.000022963 -0.000015378 0.000000000 8 17 0.000022963 0.000015378 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034049 RMS 0.000016523 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 --- 0.00056 0.00473 0.01079 0.01695 0.01726 Eigenvalues --- 0.01921 0.02247 0.02990 0.03869 0.05387 Eigenvalues --- 0.08366 0.11765 0.13781 0.19268 0.23317 Eigenvalues --- 0.26949 0.38048 0.38860 Angle between quadratic step and forces= 48.99 degrees. ClnCor: largest displacement from symmetrization is 2.81D-10 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.64D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 -0.000028 0.000000 -0.000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 6.22242 0.00000 0.00000 -0.00177 -0.00169 6.22073 Y1 1.50611 0.00003 0.00000 0.00180 0.00146 1.50757 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -6.22242 0.00000 0.00000 0.00177 0.00169 -6.22073 Y2 -1.50611 -0.00003 0.00000 -0.00180 -0.00146 -1.50757 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.84317 0.00000 0.00000 0.00034 0.00041 -2.84277 Y3 1.15011 0.00003 0.00000 0.00029 0.00045 1.15056 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.84317 0.00000 0.00000 -0.00034 -0.00041 2.84277 Y4 -1.15011 -0.00003 0.00000 -0.00029 -0.00045 -1.15056 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.07452 0.00002 0.00000 0.00031 0.00031 3.07483 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.07452 -0.00002 0.00000 -0.00031 -0.00031 -3.07483 X7 3.30616 -0.00002 0.00000 -0.00127 -0.00156 3.30461 Y7 -5.07962 -0.00002 0.00000 -0.00041 -0.00059 -5.08021 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -3.30616 0.00002 0.00000 0.00127 0.00156 -3.30461 Y8 5.07962 0.00002 0.00000 0.00041 0.00059 5.08021 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001691 0.001800 YES RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-1.159145D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|Al2Br2Cl4|TPD17|10- May-2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo= read||AlCl4Br2 trans||0,1|Br,3.29276341,0.79700005,0.|Br,-3.29276341,- 0.79700005,0.|Al,-1.50454303,0.60861437,0.|Al,1.50454303,-0.60861437,0 .|Cl,0.,0.,1.62696799|Cl,0.,0.,-1.62696799|Cl,1.74954524,-2.68801672,0 .|Cl,-1.74954524,2.68801672,0.||Version=EM64W-G09RevD.01|State=1-AG|HF =-2352.4162881|RMSD=4.478e-009|RMSF=1.652e-005|ZeroPoint=0.0100222|The rmal=0.0225681|Dipole=0.,0.,0.|DipoleDeriv=-0.7483193,-0.2157459,0.,-0 .2963924,-0.5208345,0.,0.,0.,-0.2893742,-0.7483193,-0.2157459,0.,-0.29 63924,-0.5208345,0.,0.,0.,-0.2893742,2.2531227,-0.0768,0.,-0.1232131,1 .9118603,0.,0.,0.,1.3035195,2.2531227,-0.0768,0.,-0.1232131,1.9118603, 0.,0.,0.,1.3035195,-1.0705876,0.2348846,0.,0.2717898,-0.3947909,0.,0., 0.,-0.7019751,-1.0705876,0.2348846,0.,0.2717898,-0.3947909,0.,0.,0.,-0 .7019751,-0.4342158,0.0576613,0.,0.1478156,-0.9962349,0.,0.,0.,-0.3121 701,-0.4342158,0.0576613,0.,0.1478156,-0.9962349,0.,0.,0.,-0.3121701|P olar=124.4100147,7.2316167,112.0215356,0.,0.,78.158294|PG=C02H [C2(Cl1 .Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.08914899,0.06248963,0.05739645,0.,0., 0.00662624,-0.00079095,-0.00019052,0.,0.08914899,-0.00019052,0.0001460 9,0.,0.06248963,0.05739645,0.,0.,0.00053523,0.,0.,0.00662624,0.0030199 8,0.00070437,0.,-0.07872104,-0.05552337,0.,0.15944686,-0.00173656,-0.0 0153415,0.,-0.05702502,-0.05431747,0.,0.01987777,0.23558178,0.,0.,-0.0 0399198,0.,0.,-0.00799918,0.,0.,0.07918388,-0.07872104,-0.05552337,0., 0.00301998,0.00070437,0.,-0.01910141,0.00984982,0.,0.15944686,-0.05702 502,-0.05431747,0.,-0.00173656,-0.00153415,0.,0.00984982,0.00168253,0. ,0.01987777,0.23558178,0.,0.,-0.00799918,0.,0.,-0.00399198,0.,0.,0.036 27622,0.,0.,0.07918388,-0.00644271,-0.00121026,0.00544391,-0.00644271, -0.00121026,-0.00544391,-0.02702966,0.00695958,-0.01333571,-0.02702966 ,0.00695958,0.01333571,0.06234051,-0.00148424,0.00160772,0.00057738,-0 .00148424,0.00160772,-0.00057738,0.00689855,-0.01208356,0.00529160,0.0 0689855,-0.01208356,-0.00529160,-0.01894147,0.02455780,0.00208220,-0.0 0019242,0.00091800,-0.00208220,0.00019242,0.00091800,-0.02272887,0.009 22908,-0.04489474,0.02272887,-0.00922908,-0.04489474,0.,0.,0.10659141, -0.00644271,-0.00121026,-0.00544391,-0.00644271,-0.00121026,0.00544391 ,-0.02702965,0.00695958,0.01333571,-0.02702965,0.00695958,-0.01333571, 0.00721972,-0.00133504,0.,0.06234051,-0.00148424,0.00160772,-0.0005773 8,-0.00148424,0.00160772,0.00057738,0.00689855,-0.01208356,-0.00529160 ,0.00689855,-0.01208356,0.00529160,-0.00133504,0.00441190,0.,-0.018941 47,0.02455780,-0.00208220,0.00019242,0.00091800,0.00208220,-0.00019242 ,0.00091800,0.02272887,-0.00922908,-0.04489474,-0.02272887,0.00922908, -0.04489474,0.,0.,-0.02069504,0.,0.,0.10659141,0.00061726,-0.00510430, 0.,-0.00038882,0.00004472,0.,0.00159645,-0.00126096,0.,-0.01218153,0.0 1637579,0.,-0.00130775,0.00472395,0.00191173,-0.00130775,0.00472395,-0 .00191173,0.01315616,-0.00154968,-0.00563714,0.,0.00098064,0.00073078, 0.,-0.00386876,0.00002029,0.,0.01516308,-0.15726585,0.,0.00438894,-0.0 0400901,-0.00160410,0.00438894,-0.00400901,0.00160410,-0.02012315,0.17 069080,0.,0.,0.00251602,0.,0.,0.00047767,0.,0.,-0.00460972,0.,0.,-0.00 906975,0.00391895,-0.00471227,0.00102856,-0.00391895,0.00471227,0.0010 2856,0.,0.,0.00794098,-0.00038882,0.00004472,0.,0.00061726,-0.00510430 ,0.,-0.01218153,0.01637579,0.,0.00159645,-0.00126096,0.,-0.00130775,0. 00472395,-0.00191173,-0.00130775,0.00472395,0.00191173,-0.00018403,0.0 0062000,0.,0.01315616,0.00098064,0.00073078,0.,-0.00154968,-0.00563714 ,0.,0.01516308,-0.15726585,0.,-0.00386876,0.00002029,0.,0.00438894,-0. 00400901,0.00160410,0.00438894,-0.00400901,-0.00160410,0.00062000,-0.0 0052085,0.,-0.02012315,0.17069080,0.,0.,0.00047767,0.,0.,0.00251602,0. ,0.,-0.00906975,0.,0.,-0.00460972,-0.00391895,0.00471227,0.00102856,0. 00391895,-0.00471227,0.00102856,0.,0.,0.00068768,0.,0.,0.00794098||0.0 0000068,-0.00003229,0.,-0.00000068,0.00003229,0.,0.00000241,-0.0000340 5,0.,-0.00000241,0.00003405,0.,0.,0.,-0.00001744,0.,0.,0.00001744,0.00 002296,0.00001538,0.,-0.00002296,-0.00001538,0.|||@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 13:20:10 2019.