Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1652. 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 18-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ard16\MO_lab\project\atrd16_isomer2_basis_done2.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-basis ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.83629 2.62858 0. Al 0. 1.62258 0. Al 0. -1.62258 0. Cl -1.83629 -2.62858 0. Br 1.97454 -2.75177 0. Br -1.97454 2.75177 0. Cl 0. 0. 1.62758 Cl 0. 0. -1.62758 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 17 0 1.836294 2.628577 0.000000 2 13 0 0.000000 1.622581 0.000000 3 13 0 0.000000 -1.622581 0.000000 4 17 0 -1.836294 -2.628577 0.000000 5 35 0 1.974535 -2.751767 0.000000 6 35 0 -1.974535 2.751767 0.000000 7 17 0 0.000000 0.000000 1.627576 8 17 0 0.000000 0.000000 -1.627576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Al 2.093801 0.000000 3 Al 4.630801 3.245162 0.000000 4 Cl 6.412922 4.630801 2.093801 0.000000 5 Br 5.382120 4.799345 2.274610 3.812820 0.000000 6 Br 3.812820 2.274610 4.799345 5.382120 6.773776 7 Cl 3.595886 2.298211 2.298211 3.595886 3.757661 8 Cl 3.595886 2.298211 2.298211 3.595886 3.757661 6 7 8 6 Br 0.000000 7 Cl 3.757661 0.000000 8 Cl 3.757661 3.255152 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 17 0 1.836294 2.628577 0.000000 2 13 0 0.000000 1.622581 0.000000 3 13 0 0.000000 -1.622581 0.000000 4 17 0 -1.836294 -2.628577 0.000000 5 35 0 1.974535 -2.751767 0.000000 6 35 0 -1.974535 2.751767 0.000000 7 17 0 0.000000 0.000000 1.627576 8 17 0 0.000000 0.000000 -1.627576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237234 0.2264299 0.1891618 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.1398310000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 823.9729492989 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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= 5.61D-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) = -2352.41628808 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 4.41D+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 8.67D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.28D-01 1.56D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.95D-02 2.79D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.17D-04 2.12D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.39D-07 1.53D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.83D-10 5.67D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.70D-12 2.49D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.72D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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. 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0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00003 0.00002 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00001 0.00000 0.00000 109 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 110 2PY 0.00001 0.00001 0.00001 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S -0.00013 -0.00020 -0.00014 0.00000 0.00000 113 3PX -0.00007 -0.00055 -0.00015 0.00000 0.00000 114 3PY -0.00043 -0.00060 -0.00040 0.00000 0.00000 115 3PZ -0.00009 -0.00034 -0.00003 0.00000 0.00000 116 4S 0.00072 -0.00186 -0.00133 0.00000 -0.00002 117 4PX -0.00011 -0.00231 -0.00024 0.00000 0.00000 118 4PY -0.00068 -0.00267 -0.00232 0.00000 0.00000 119 4PZ 0.00004 -0.00170 -0.00009 0.00000 0.00004 120 5D 0 0.00000 0.00000 0.00001 0.00000 0.00000 121 5D+1 0.00000 0.00001 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00001 0.00000 0.00000 0.00000 123 5D+2 0.00001 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00003 0.00002 0.00000 0.00000 91 92 93 94 95 91 2PX 2.12449 92 2PY 0.00000 2.10219 93 2PZ 0.00000 0.00000 2.10841 94 3S 0.00000 0.00000 0.00000 1.16553 95 3PX -0.11556 0.00000 0.00000 0.00000 1.06277 96 3PY 0.00000 -0.09632 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 -0.10158 0.00000 0.00000 98 4S 0.00000 0.00000 0.00000 0.41756 0.00000 99 4PX -0.01662 0.00000 0.00000 0.00000 0.34164 100 4PY 0.00000 -0.01275 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.01319 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 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 -0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 116 4S 0.00000 0.00000 0.00002 0.00016 0.00000 117 4PX 0.00001 0.00000 0.00000 0.00000 -0.00040 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00000 0.00000 0.00017 -0.00105 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 96 97 98 99 100 96 3PY 0.91385 97 3PZ 0.00000 0.94994 98 4S 0.00000 0.00000 0.24640 99 4PX 0.00000 0.00000 0.00000 0.28409 100 4PY 0.23922 0.00000 0.00000 0.00000 0.16801 101 4PZ 0.00000 0.26299 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 112 3S 0.00000 -0.00005 0.00016 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.00040 0.00000 114 3PY -0.00001 0.00000 0.00000 0.00000 -0.00016 115 3PZ 0.00000 -0.00054 -0.00152 0.00000 0.00000 116 4S 0.00000 -0.00152 0.00113 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.00210 0.00000 118 4PY -0.00016 0.00000 0.00000 0.00000 -0.00029 119 4PZ 0.00000 -0.00830 -0.00369 0.00000 0.00000 120 5D 0 0.00000 0.00001 -0.00004 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00001 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00001 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 4PZ 0.19125 102 5D 0 0.00000 0.00160 103 5D+1 0.00000 0.00000 0.00106 104 5D-1 0.00000 0.00000 0.00000 0.00290 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00037 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00004 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 0.00017 0.00000 0.00000 0.00000 0.00000 112 3S -0.00105 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 -0.00830 0.00001 0.00000 0.00000 0.00000 116 4S -0.00369 -0.00004 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00001 0.00000 119 4PZ -0.01874 0.00009 0.00000 0.00000 0.00000 120 5D 0 0.00009 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 5D-2 0.00026 107 8 Cl 1S 0.00000 2.16354 108 2S 0.00000 -0.16760 2.40803 109 2PX 0.00000 0.00000 0.00000 2.12449 110 2PY 0.00000 0.00000 0.00000 0.00000 2.10219 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16631 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.11556 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09632 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00285 -0.08083 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01662 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01275 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 2.10841 112 3S 0.00000 1.16553 113 3PX 0.00000 0.00000 1.06277 114 3PY 0.00000 0.00000 0.00000 0.91385 115 3PZ -0.10158 0.00000 0.00000 0.00000 0.94994 116 4S 0.00000 0.41756 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.34164 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.23922 0.00000 119 4PZ -0.01319 0.00000 0.00000 0.00000 0.26299 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 0.24640 117 4PX 0.00000 0.28409 118 4PY 0.00000 0.00000 0.16801 119 4PZ 0.00000 0.00000 0.00000 0.19125 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00160 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 0.00106 122 5D-1 0.00000 0.00290 123 5D+2 0.00000 0.00000 0.00037 124 5D-2 0.00000 0.00000 0.00000 0.00026 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99704 3 2PX 1.99033 4 2PY 1.99117 5 2PZ 1.99163 6 3S 1.40947 7 3PX 1.15061 8 3PY 1.23374 9 3PZ 1.25881 10 4S 0.52490 11 4PX 0.43317 12 4PY 0.55690 13 4PZ 0.63514 14 5D 0 0.00176 15 5D+1 0.00159 16 5D-1 0.00057 17 5D+2 0.00306 18 5D-2 0.00443 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83723 25 3PX 0.52319 26 3PY 0.42333 27 3PZ 0.33157 28 4S -0.06846 29 4PX 0.01133 30 4PY 0.08757 31 4PZ 0.06870 32 5D 0 0.04078 33 5D+1 0.04666 34 5D-1 0.07780 35 5D+2 0.08288 36 5D-2 0.08685 37 3 Al 1S 1.99969 38 2S 1.99530 39 2PX 1.98840 40 2PY 1.98722 41 2PZ 1.98714 42 3S 0.83723 43 3PX 0.52319 44 3PY 0.42333 45 3PZ 0.33157 46 4S -0.06846 47 4PX 0.01133 48 4PY 0.08757 49 4PZ 0.06870 50 5D 0 0.04078 51 5D+1 0.04666 52 5D-1 0.07780 53 5D+2 0.08288 54 5D-2 0.08685 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99033 58 2PY 1.99117 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.15061 62 3PY 1.23374 63 3PZ 1.25881 64 4S 0.52490 65 4PX 0.43317 66 4PY 0.55690 67 4PZ 0.63514 68 5D 0 0.00176 69 5D+1 0.00159 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00443 73 5 Br 1S 0.48107 74 2S 1.47917 75 3PX 0.86276 76 3PY 0.93842 77 3PZ 0.96788 78 4PX 0.67931 79 4PY 0.82359 80 4PZ 0.91757 81 6 Br 1S 0.48107 82 2S 1.47917 83 3PX 0.86276 84 3PY 0.93842 85 3PZ 0.96788 86 4PX 0.67931 87 4PY 0.82359 88 4PZ 0.91757 89 7 Cl 1S 1.99964 90 2S 1.99720 91 2PX 1.99194 92 2PY 1.99001 93 2PZ 1.99077 94 3S 1.41453 95 3PX 1.30684 96 3PY 1.16867 97 3PZ 1.20436 98 4S 0.52863 99 4PX 0.62373 100 4PY 0.44908 101 4PZ 0.47993 102 5D 0 0.00321 103 5D+1 0.00168 104 5D-1 0.00714 105 5D+2 0.00099 106 5D-2 0.00073 107 8 Cl 1S 1.99964 108 2S 1.99720 109 2PX 1.99194 110 2PY 1.99001 111 2PZ 1.99077 112 3S 1.41453 113 3PX 1.30684 114 3PY 1.16867 115 3PZ 1.20436 116 4S 0.52863 117 4PX 0.62373 118 4PY 0.44908 119 4PZ 0.47993 120 5D 0 0.00321 121 5D+1 0.00168 122 5D-1 0.00714 123 5D+2 0.00099 124 5D-2 0.00073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823081 0.419886 -0.004641 -0.000003 0.000002 -0.017302 2 Al 0.419886 11.291131 -0.044147 -0.004641 -0.001686 0.448348 3 Al -0.004641 -0.044147 11.291131 0.419886 0.448348 -0.001686 4 Cl -0.000003 -0.004641 0.419886 16.823081 -0.017302 0.000002 5 Br 0.000002 -0.001686 0.448348 -0.017302 6.756413 -0.000003 6 Br -0.017302 0.448348 -0.001686 0.000002 -0.000003 6.756413 7 Cl -0.018530 0.199152 0.199152 -0.018530 -0.018001 -0.018001 8 Cl -0.018530 0.199152 0.199152 -0.018530 -0.018001 -0.018001 7 8 1 Cl -0.018530 -0.018530 2 Al 0.199152 0.199152 3 Al 0.199152 0.199152 4 Cl -0.018530 -0.018530 5 Br -0.018001 -0.018001 6 Br -0.018001 -0.018001 7 Cl 16.883810 -0.049977 8 Cl -0.049977 16.883810 Mulliken charges: 1 1 Cl -0.183964 2 Al 0.492806 3 Al 0.492806 4 Cl -0.183964 5 Br -0.149768 6 Br -0.149768 7 Cl -0.159074 8 Cl -0.159074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183964 2 Al 0.492806 3 Al 0.492806 4 Cl -0.183964 5 Br -0.149768 6 Br -0.149768 7 Cl -0.159074 8 Cl -0.159074 APT charges: 1 1 Cl -0.580816 2 Al 1.822688 3 Al 1.822688 4 Cl -0.580816 5 Br -0.519469 6 Br -0.519469 7 Cl -0.722404 8 Cl -0.722404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.580816 2 Al 1.822688 3 Al 1.822688 4 Cl -0.580816 5 Br -0.519469 6 Br -0.519469 7 Cl -0.722404 8 Cl -0.722404 Electronic spatial extent (au): = 2636.5423 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= -114.6724 YY= -116.8558 ZZ= -102.9065 XY= 0.5819 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1942 YY= -5.3776 ZZ= 8.5717 XY= 0.5819 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= -1362.7828 YYYY= -3094.3561 ZZZZ= -521.5108 XXXY= 130.7194 XXXZ= 0.0000 YYYX= 137.6041 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.4330 XXZZ= -322.3851 YYZZ= -572.2739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7107 N-N= 8.239729492989D+02 E-N=-7.231374444463D+03 KE= 2.329924244796D+03 Symmetry AG KE= 1.006872193390D+03 Symmetry BG KE= 1.577373146025D+02 Symmetry AU KE= 4.362800830748D+02 Symmetry BU KE= 7.290346537290D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591811 137.057718 2 (AU)--O -101.591790 137.060766 3 (AG)--O -101.537220 137.060069 4 (BU)--O -101.537213 137.061015 5 (AG)--O -56.163471 79.221814 6 (BU)--O -56.163453 79.224134 7 (AG)--O -9.527538 21.697821 8 (AU)--O -9.527482 21.705351 9 (AG)--O -9.470985 21.704210 10 (BU)--O -9.470966 21.706694 11 (BU)--O -7.285510 20.529869 12 (BG)--O -7.285494 20.532907 13 (AU)--O -7.284632 20.537372 14 (AG)--O -7.284624 20.540019 15 (BU)--O -7.281201 20.542525 16 (BG)--O -7.281170 20.547701 17 (BU)--O -7.230603 20.535282 18 (AG)--O -7.230601 20.535500 19 (BG)--O -7.225940 20.546426 20 (AU)--O -7.225937 20.546831 21 (BU)--O -7.225728 20.544107 22 (AG)--O -7.225719 20.545559 23 (AG)--O -4.251311 10.834695 24 (BU)--O -4.251295 10.838068 25 (BG)--O -2.805298 9.814147 26 (AU)--O -2.805296 9.814071 27 (AG)--O -2.804510 9.805548 28 (BU)--O -2.804477 9.805808 29 (AG)--O -2.802799 9.804081 30 (BU)--O -2.802789 9.805580 31 (AG)--O -0.910631 2.878642 32 (AU)--O -0.887745 3.150110 33 (BU)--O -0.837278 3.022770 34 (AG)--O -0.835536 3.070365 35 (BU)--O -0.780327 0.524468 36 (AG)--O -0.779318 0.532368 37 (BU)--O -0.511194 1.854084 38 (AG)--O -0.508454 2.053836 39 (BG)--O -0.463905 2.082106 40 (BU)--O -0.433493 1.941439 41 (AG)--O -0.429962 1.975927 42 (AU)--O -0.412371 2.468614 43 (BU)--O -0.408906 2.056158 44 (BG)--O -0.401397 2.255023 45 (AG)--O -0.388610 1.284393 46 (BU)--O -0.371792 1.568568 47 (AU)--O -0.356632 2.125367 48 (AG)--O -0.352719 1.983447 49 (BU)--O -0.349318 2.056459 50 (BG)--O -0.348227 2.295661 51 (AU)--O -0.325851 0.731559 52 (BG)--O -0.320540 0.794686 53 (AG)--O -0.320381 0.850086 54 (BU)--O -0.318469 0.900298 55 (AG)--V -0.063848 1.935072 56 (BU)--V -0.047691 2.318542 57 (AU)--V -0.032056 1.323752 58 (BU)--V 0.014054 1.011658 59 (AG)--V 0.019698 1.490383 60 (BG)--V 0.028042 1.484416 61 (BU)--V 0.030420 1.265860 62 (AG)--V 0.050598 1.089950 63 (AG)--V 0.084336 1.049157 64 (BG)--V 0.115434 1.120547 65 (BU)--V 0.132444 1.262425 66 (AU)--V 0.146207 1.227171 67 (BU)--V 0.151854 1.472548 68 (AG)--V 0.169596 1.450744 69 (AG)--V 0.183253 1.456390 70 (BU)--V 0.196159 0.994634 71 (AG)--V 0.279010 1.479492 72 (BU)--V 0.329431 1.758082 73 (BG)--V 0.330172 2.238484 74 (AG)--V 0.332462 1.668668 75 (AU)--V 0.336761 1.487804 76 (AG)--V 0.351960 1.518404 77 (BU)--V 0.372556 1.271956 78 (BG)--V 0.374261 1.341076 79 (AU)--V 0.378323 2.008485 80 (AG)--V 0.412317 2.011344 81 (BU)--V 0.433815 1.719086 82 (BG)--V 0.441342 1.611868 83 (AU)--V 0.474230 2.240891 84 (BU)--V 0.478696 2.155917 85 (AG)--V 0.493720 2.501189 86 (AG)--V 0.525194 1.691089 87 (AU)--V 0.532671 2.207676 88 (BG)--V 0.533173 2.741522 89 (BU)--V 0.535822 1.856796 90 (BU)--V 0.543411 2.414773 91 (AU)--V 0.552081 2.533932 92 (BG)--V 0.553793 2.902209 93 (BG)--V 0.588468 1.639577 94 (AG)--V 0.617859 2.013575 95 (AU)--V 0.619416 2.106554 96 (BU)--V 0.634803 3.008153 97 (BU)--V 0.639546 2.291521 98 (AG)--V 0.645647 2.180699 99 (BU)--V 0.646711 1.888166 100 (AG)--V 0.670540 3.287813 101 (BU)--V 0.688839 2.780916 102 (AG)--V 0.743308 2.605560 103 (AU)--V 0.798328 2.667750 104 (BG)--V 0.805435 2.650506 105 (AU)--V 0.818514 2.694417 106 (AG)--V 0.844575 2.686093 107 (AG)--V 0.846829 2.637738 108 (BU)--V 0.848051 2.657068 109 (AU)--V 0.854986 2.642683 110 (BG)--V 0.856534 2.640634 111 (BU)--V 0.867351 2.667369 112 (AG)--V 0.898126 2.660244 113 (BG)--V 0.950944 2.669232 114 (AU)--V 0.954672 2.688896 115 (AG)--V 0.968975 2.733982 116 (BU)--V 0.979898 2.694475 117 (BU)--V 1.051543 3.076400 118 (AG)--V 1.065665 3.292281 119 (AU)--V 1.091985 2.864063 120 (BG)--V 1.144596 2.931148 121 (AG)--V 1.255255 3.174402 122 (BU)--V 1.258468 3.167995 123 (BU)--V 19.297900 4.376316 124 (AG)--V 19.410096 4.380316 Total kinetic energy from orbitals= 2.329924244796D+03 Exact polarizability: 118.845 -9.494 117.572 0.000 0.000 78.180 Approx polarizability: 171.725 -13.512 143.164 0.000 0.000 111.076 ******************************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-basis 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 Cl 1 S Cor( 1S) 2.00000 -100.87470 2 Cl 1 S Cor( 2S) 1.99977 -9.78039 3 Cl 1 S Val( 3S) 1.88587 -1.09762 4 Cl 1 S Ryd( 4S) 0.00018 0.68564 5 Cl 1 px Cor( 2p) 1.99995 -7.22523 6 Cl 1 px Val( 3p) 1.78592 -0.36855 7 Cl 1 px Ryd( 4p) 0.00113 0.49294 8 Cl 1 py Cor( 2p) 1.99997 -7.22288 9 Cl 1 py Val( 3p) 1.88528 -0.34926 10 Cl 1 py Ryd( 4p) 0.00044 0.55282 11 Cl 1 pz Cor( 2p) 1.99999 -7.22207 12 Cl 1 pz Val( 3p) 1.92296 -0.34330 13 Cl 1 pz Ryd( 4p) 0.00035 0.50875 14 Cl 1 dxy Ryd( 3d) 0.00220 0.97723 15 Cl 1 dxz Ryd( 3d) 0.00098 0.87874 16 Cl 1 dyz Ryd( 3d) 0.00032 0.85917 17 Cl 1 dx2y2 Ryd( 3d) 0.00169 0.92665 18 Cl 1 dz2 Ryd( 3d) 0.00084 0.90602 19 Al 2 S Cor( 1S) 2.00000 -55.60916 20 Al 2 S Cor( 2S) 1.99944 -4.77044 21 Al 2 S Val( 3S) 0.63386 -0.22835 22 Al 2 S Ryd( 4S) 0.00112 0.18505 23 Al 2 px Cor( 2p) 1.99996 -2.79909 24 Al 2 px Val( 3p) 0.35501 -0.00053 25 Al 2 px Ryd( 4p) 0.00947 0.22879 26 Al 2 py Cor( 2p) 1.99992 -2.80164 27 Al 2 py Val( 3p) 0.32233 -0.04339 28 Al 2 py Ryd( 4p) 0.00577 0.18238 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06806 31 Al 2 pz Ryd( 4p) 0.00415 0.14226 32 Al 2 dxy Ryd( 3d) 0.01432 0.50963 33 Al 2 dxz Ryd( 3d) 0.00822 0.40554 34 Al 2 dyz Ryd( 3d) 0.01119 0.50172 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46996 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46662 37 Al 3 S Cor( 1S) 2.00000 -55.60916 38 Al 3 S Cor( 2S) 1.99944 -4.77044 39 Al 3 S Val( 3S) 0.63386 -0.22835 40 Al 3 S Ryd( 4S) 0.00112 0.18505 41 Al 3 px Cor( 2p) 1.99996 -2.79909 42 Al 3 px Val( 3p) 0.35501 -0.00053 43 Al 3 px Ryd( 4p) 0.00947 0.22879 44 Al 3 py Cor( 2p) 1.99992 -2.80164 45 Al 3 py Val( 3p) 0.32233 -0.04339 46 Al 3 py Ryd( 4p) 0.00577 0.18238 47 Al 3 pz Cor( 2p) 1.99992 -2.80335 48 Al 3 pz Val( 3p) 0.29872 -0.06806 49 Al 3 pz Ryd( 4p) 0.00415 0.14226 50 Al 3 dxy Ryd( 3d) 0.01432 0.50963 51 Al 3 dxz Ryd( 3d) 0.00822 0.40554 52 Al 3 dyz Ryd( 3d) 0.01119 0.50172 53 Al 3 dx2y2 Ryd( 3d) 0.01518 0.46996 54 Al 3 dz2 Ryd( 3d) 0.00509 0.46662 55 Cl 4 S Cor( 1S) 2.00000 -100.87470 56 Cl 4 S Cor( 2S) 1.99977 -9.78039 57 Cl 4 S Val( 3S) 1.88587 -1.09762 58 Cl 4 S Ryd( 4S) 0.00018 0.68564 59 Cl 4 px Cor( 2p) 1.99995 -7.22523 60 Cl 4 px Val( 3p) 1.78592 -0.36855 61 Cl 4 px Ryd( 4p) 0.00113 0.49294 62 Cl 4 py Cor( 2p) 1.99997 -7.22288 63 Cl 4 py Val( 3p) 1.88528 -0.34926 64 Cl 4 py Ryd( 4p) 0.00044 0.55282 65 Cl 4 pz Cor( 2p) 1.99999 -7.22207 66 Cl 4 pz Val( 3p) 1.92296 -0.34330 67 Cl 4 pz Ryd( 4p) 0.00035 0.50875 68 Cl 4 dxy Ryd( 3d) 0.00220 0.97723 69 Cl 4 dxz Ryd( 3d) 0.00098 0.87874 70 Cl 4 dyz Ryd( 3d) 0.00032 0.85917 71 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.92665 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90602 73 Br 5 S Val( 4S) 1.89089 -0.71013 74 Br 5 S Ryd( 5S) 0.00002 19.04900 75 Br 5 px Val( 4p) 1.72686 -0.32595 76 Br 5 px Ryd( 5p) 0.00086 0.56931 77 Br 5 py Val( 4p) 1.85870 -0.31550 78 Br 5 py Ryd( 5p) 0.00036 0.60698 79 Br 5 pz Val( 4p) 1.91943 -0.31196 80 Br 5 pz Ryd( 5p) 0.00023 0.55456 81 Br 6 S Val( 4S) 1.89089 -0.71013 82 Br 6 S Ryd( 5S) 0.00002 19.04900 83 Br 6 px Val( 4p) 1.72686 -0.32595 84 Br 6 px Ryd( 5p) 0.00086 0.56931 85 Br 6 py Val( 4p) 1.85870 -0.31550 86 Br 6 py Ryd( 5p) 0.00036 0.60698 87 Br 6 pz Val( 4p) 1.91943 -0.31196 88 Br 6 pz Ryd( 5p) 0.00023 0.55456 89 Cl 7 S Cor( 1S) 2.00000 -100.72237 90 Cl 7 S Cor( 2S) 1.99979 -10.05675 91 Cl 7 S Val( 3S) 1.86632 -1.13329 92 Cl 7 S Ryd( 4S) 0.00066 0.70260 93 Cl 7 px Cor( 2p) 1.99999 -7.27663 94 Cl 7 px Val( 3p) 1.95178 -0.39686 95 Cl 7 px Ryd( 4p) 0.00011 0.51186 96 Cl 7 py Cor( 2p) 1.99994 -7.28054 97 Cl 7 py Val( 3p) 1.76410 -0.41546 98 Cl 7 py Ryd( 4p) 0.00017 0.64055 99 Cl 7 pz Cor( 2p) 1.99997 -7.27987 100 Cl 7 pz Val( 3p) 1.84071 -0.42390 101 Cl 7 pz Ryd( 4p) 0.00024 0.52243 102 Cl 7 dxy Ryd( 3d) 0.00028 0.80969 103 Cl 7 dxz Ryd( 3d) 0.00120 0.80848 104 Cl 7 dyz Ryd( 3d) 0.00347 0.96155 105 Cl 7 dx2y2 Ryd( 3d) 0.00048 0.86046 106 Cl 7 dz2 Ryd( 3d) 0.00193 0.83368 107 Cl 8 S Cor( 1S) 2.00000 -100.72237 108 Cl 8 S Cor( 2S) 1.99979 -10.05675 109 Cl 8 S Val( 3S) 1.86632 -1.13329 110 Cl 8 S Ryd( 4S) 0.00066 0.70260 111 Cl 8 px Cor( 2p) 1.99999 -7.27663 112 Cl 8 px Val( 3p) 1.95178 -0.39686 113 Cl 8 px Ryd( 4p) 0.00011 0.51186 114 Cl 8 py Cor( 2p) 1.99994 -7.28054 115 Cl 8 py Val( 3p) 1.76410 -0.41546 116 Cl 8 py Ryd( 4p) 0.00017 0.64055 117 Cl 8 pz Cor( 2p) 1.99997 -7.27987 118 Cl 8 pz Val( 3p) 1.84071 -0.42390 119 Cl 8 pz Ryd( 4p) 0.00024 0.52243 120 Cl 8 dxy Ryd( 3d) 0.00028 0.80969 121 Cl 8 dxz Ryd( 3d) 0.00120 0.80848 122 Cl 8 dyz Ryd( 3d) 0.00347 0.96155 123 Cl 8 dx2y2 Ryd( 3d) 0.00048 0.86046 124 Cl 8 dz2 Ryd( 3d) 0.00193 0.83368 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48785 9.99968 7.48003 0.00814 17.48785 Al 2 1.31633 9.99923 1.60992 0.07451 11.68367 Al 3 1.31633 9.99923 1.60992 0.07451 11.68367 Cl 4 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 5 -0.39736 28.00000 7.39588 0.00147 35.39736 Br 6 -0.39736 28.00000 7.39588 0.00147 35.39736 Cl 7 -0.43112 9.99969 7.42290 0.00853 17.43112 Cl 8 -0.43112 9.99969 7.42290 0.00853 17.43112 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18532 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 163.81468 ( 99.8870% of 164) Natural Rydberg Basis 0.18532 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 3 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.50) Br 6 [core]4S( 1.89)4p( 5.50) Cl 7 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 8 [core]3S( 1.87)3p( 5.56)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) 1.90 162.96692 1.03308 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 46.96974 ( 97.854% of 48) ================== ============================ Total Lewis 162.96692 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84705 ( 0.516% of 164) Rydberg non-Lewis 0.18603 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03308 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97670) BD ( 1)Cl 1 -Al 2 ( 82.68%) 0.9093*Cl 1 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7354 -0.0235 0.0000 0.4083 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 ( 17.32%) 0.4162*Al 2 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 -0.1173 0.0000 0.0000 -0.0875 0.0702 2. (1.96927) BD ( 1)Al 2 -Br 6 ( 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 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 -0.4462 -0.0105 0.0000 0.0000 3. (1.96823) BD ( 1)Al 2 -Cl 7 ( 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 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 -0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 4. (1.96823) BD ( 1)Al 2 -Cl 8 ( 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 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 0.1502 -0.0875 0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 5. (1.97670) BD ( 1)Al 3 -Cl 4 ( 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 0.1173 0.0000 0.0000 0.0875 -0.0702 ( 82.68%) 0.9093*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7354 -0.0235 0.0000 0.4083 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 6. (1.96927) BD ( 1)Al 3 -Br 5 ( 21.10%) 0.4594*Al 3 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 -0.4462 -0.0105 0.0000 0.0000 7. (1.96823) BD ( 1)Al 3 -Cl 7 ( 12.06%) 0.3472*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 -0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 8. (1.96823) BD ( 1)Al 3 -Cl 8 ( 12.06%) 0.3472*Al 3 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 0.1502 0.0875 -0.0447 ( 87.94%) 0.9378*Cl 8 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 9. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 3)Cl 1 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 12. (1.99997) CR ( 4)Cl 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. (1.99999) CR ( 5)Cl 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 0.0000 0.0000 0.0000 0.0000 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 0.0000 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 2 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 2 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 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 19. (2.00000) CR ( 1)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 20. (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 21. (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 22. (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 23. (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 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 4 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 27. (1.99997) CR ( 4)Cl 4 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 28. (1.99999) CR ( 5)Cl 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 0.0000 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. (1.99979) CR ( 2)Cl 7 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. (1.99999) CR ( 3)Cl 7 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 32. (1.99994) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99997) CR ( 5)Cl 7 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. (1.99979) CR ( 2)Cl 8 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 36. (1.99999) CR ( 3)Cl 8 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 37. (1.99994) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99997) CR ( 5)Cl 8 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 39. (1.98350) LP ( 1)Cl 1 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 40. (1.93150) LP ( 2)Cl 1 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0084 -0.0007 0.0000 -0.4805 -0.0052 0.0000 0.8765 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0214 0.0004 41. (1.92442) LP ( 3)Cl 1 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 42. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 43. (1.93150) LP ( 2)Cl 4 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0084 -0.0007 0.0000 0.4805 0.0052 0.0000 -0.8765 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0214 0.0004 44. (1.92442) LP ( 3)Cl 4 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 45. (1.97996) LP ( 1)Br 5 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.4136 0.0017 -0.2144 -0.0009 0.0000 0.0000 46. (1.92813) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 -0.4947 0.0043 -0.8688 0.0077 0.0000 0.0000 47. (1.91961) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 48. (1.97996) LP ( 1)Br 6 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 0.2144 0.0009 0.0000 0.0000 49. (1.92813) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0208 0.0003 0.4947 -0.0043 0.8688 -0.0077 0.0000 0.0000 50. (1.91961) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 51. (1.98241) LP ( 1)Cl 7 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6743 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 52. (1.95290) LP ( 2)Cl 7 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 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 53. (1.98241) LP ( 1)Cl 8 s( 54.50%)p 0.83( 45.47%)d 0.00( 0.03%) 0.0000 -0.0002 0.7382 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6743 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 54. (1.95290) LP ( 2)Cl 8 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 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 55. (0.00027) RY*( 1)Cl 1 s( 60.61%)p 0.15( 9.04%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7785 0.0000 -0.0129 -0.1272 0.0000 0.0109 -0.2718 0.0000 0.0000 0.0000 0.3336 0.0000 0.0000 -0.4246 0.1096 56. (0.00015) RY*( 2)Cl 1 s( 7.96%)p 2.79( 22.21%)d 8.77( 69.83%) 0.0000 0.0000 -0.0082 0.2821 0.0000 0.0289 0.2282 0.0000 0.0064 -0.4113 0.0000 0.0000 0.0000 0.1516 0.0000 0.0000 0.7366 -0.3644 57. (0.00011) RY*( 3)Cl 1 s( 0.00%)p 1.00( 45.97%)d 1.18( 54.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6779 0.0000 0.6509 0.3416 0.0000 0.0000 58. (0.00012) RY*( 4)Cl 1 s( 1.18%)p50.33( 59.37%)d33.45( 39.46%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7110 0.0000 -0.0292 -0.2941 0.0000 0.0000 0.0000 -0.5342 0.0000 0.0000 0.2389 0.2282 59. (0.00007) RY*( 5)Cl 1 s( 0.00%)p 1.00( 50.22%)d 0.99( 49.78%) 60. (0.00004) RY*( 6)Cl 1 s( 7.13%)p10.09( 71.93%)d 2.94( 20.94%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 62. (0.00001) RY*( 8)Cl 1 s( 19.44%)p 1.26( 24.47%)d 2.88( 56.08%) 63. (0.00001) RY*( 9)Cl 1 s( 3.69%)p 3.58( 13.23%)d22.50( 83.08%) 64. (0.02590) RY*( 1)Al 2 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0218 0.0000 -0.0073 0.0364 0.0000 0.1989 -0.4037 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8415 0.2900 65. (0.02302) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0000 0.0308 0.8947 0.0000 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 0.0161 0.0000 -0.1750 0.5795 0.0000 -0.0073 0.0091 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.95( 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 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.71( 64.81%)d17.30( 33.27%) 0.0000 0.0000 0.0071 0.1385 0.0000 0.0395 0.7306 0.0000 -0.0049 -0.3357 0.0000 0.0000 0.0000 -0.5351 0.0000 0.0000 0.1950 0.0913 69. (0.00311) RY*( 6)Al 2 s( 4.59%)p10.42( 47.83%)d10.37( 47.58%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0166 -0.3329 0.0000 0.0017 -0.6059 0.0000 0.0000 0.0000 0.2256 0.0000 0.0000 0.4566 0.4653 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1055 0.3928 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.17%)p 3.05( 24.95%)d 8.19( 66.88%) 0.0000 0.0000 -0.0222 0.2850 0.0000 -0.0032 -0.1160 0.0000 -0.0560 -0.4826 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 -0.0571 -0.8137 72. (0.00068) RY*( 9)Al 2 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9235 0.0000 0.0117 -0.0071 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0947 0.1212 73. (0.02590) RY*( 1)Al 3 s( 0.14%)p99.99( 20.39%)d99.99( 79.47%) 0.0000 0.0000 0.0299 0.0218 0.0000 0.0073 -0.0364 0.0000 -0.1989 0.4037 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8415 0.2900 74. (0.02302) RY*( 2)Al 3 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 0.0000 0.0308 0.8947 0.0000 0.0000 75. (0.02014) RY*( 3)Al 3 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0161 0.0000 0.1750 -0.5795 0.0000 0.0073 -0.0091 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 76. (0.00828) RY*( 4)Al 3 s( 0.00%)p 1.00( 1.19%)d82.95( 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 77. (0.00520) RY*( 5)Al 3 s( 1.92%)p33.71( 64.81%)d17.30( 33.27%) 0.0000 0.0000 0.0071 0.1385 0.0000 -0.0395 -0.7306 0.0000 0.0049 0.3357 0.0000 0.0000 0.0000 -0.5351 0.0000 0.0000 0.1950 0.0913 78. (0.00311) RY*( 6)Al 3 s( 4.59%)p10.42( 47.83%)d10.37( 47.58%) 0.0000 0.0000 0.0173 0.2136 0.0000 0.0166 0.3329 0.0000 -0.0017 0.6059 0.0000 0.0000 0.0000 0.2256 0.0000 0.0000 0.4566 0.4653 79. (0.00206) RY*( 7)Al 3 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1055 -0.3928 0.0000 0.0000 80. (0.00187) RY*( 8)Al 3 s( 8.17%)p 3.05( 24.95%)d 8.19( 66.88%) 0.0000 0.0000 -0.0222 0.2850 0.0000 0.0032 0.1160 0.0000 0.0560 0.4826 0.0000 0.0000 0.0000 0.0584 0.0000 0.0000 -0.0571 -0.8137 81. (0.00068) RY*( 9)Al 3 s( 85.28%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9235 0.0000 -0.0117 0.0071 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0947 0.1212 82. (0.00027) RY*( 1)Cl 4 s( 60.61%)p 0.15( 9.04%)d 0.50( 30.35%) 0.0000 0.0000 0.0013 0.7785 0.0000 0.0129 0.1272 0.0000 -0.0109 0.2718 0.0000 0.0000 0.0000 0.3336 0.0000 0.0000 -0.4246 0.1096 83. (0.00015) RY*( 2)Cl 4 s( 7.96%)p 2.79( 22.21%)d 8.77( 69.83%) 0.0000 0.0000 -0.0082 0.2821 0.0000 -0.0289 -0.2282 0.0000 -0.0064 0.4113 0.0000 0.0000 0.0000 0.1516 0.0000 0.0000 0.7366 -0.3644 84. (0.00011) RY*( 3)Cl 4 s( 0.00%)p 1.00( 45.97%)d 1.18( 54.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6779 0.0000 -0.6509 -0.3416 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.18%)p50.33( 59.37%)d33.45( 39.46%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7110 0.0000 0.0292 0.2941 0.0000 0.0000 0.0000 -0.5342 0.0000 0.0000 0.2389 0.2282 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.22%)d 0.99( 49.78%) 87. (0.00004) RY*( 6)Cl 4 s( 7.13%)p10.09( 71.93%)d 2.94( 20.94%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 89. (0.00001) RY*( 8)Cl 4 s( 19.44%)p 1.26( 24.47%)d 2.88( 56.08%) 90. (0.00001) RY*( 9)Cl 4 s( 3.69%)p 3.58( 13.23%)d22.50( 83.08%) 91. (0.00007) RY*( 1)Br 5 s( 13.28%)p 6.53( 86.72%) 92. (0.00005) RY*( 2)Br 5 s( 2.68%)p36.26( 97.32%) 93. (0.00004) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 94. (0.00001) RY*( 4)Br 5 s( 84.05%)p 0.19( 15.95%) 95. (0.00007) RY*( 1)Br 6 s( 13.28%)p 6.53( 86.72%) 96. (0.00005) RY*( 2)Br 6 s( 2.68%)p36.26( 97.32%) 97. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 98. (0.00001) RY*( 4)Br 6 s( 84.05%)p 0.19( 15.95%) 99. (0.00039) RY*( 1)Cl 7 s( 0.35%)p26.08( 9.00%)d99.99( 90.65%) 0.0000 0.0000 -0.0006 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2992 -0.1196 0.0000 0.0000 -0.4447 -0.8333 100. (0.00035) RY*( 2)Cl 7 s( 67.62%)p 0.22( 14.77%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3842 0.3999 0.0000 0.0000 0.0886 0.0910 101. (0.00026) RY*( 3)Cl 7 s( 0.00%)p 1.00( 9.49%)d 9.54( 90.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0133 0.0000 0.0419 -0.3049 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9500 0.0000 0.0000 102. (0.00026) RY*( 4)Cl 7 s( 10.62%)p 0.32( 3.38%)d 8.09( 86.00%) 0.0000 0.0000 0.0003 0.3259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1837 -0.9069 0.0000 0.0000 0.1018 0.1645 103. (0.00018) RY*( 5)Cl 7 s( 0.00%)p 1.00( 47.50%)d 1.11( 52.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0352 0.0000 -0.0076 -0.6881 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1840 0.0000 0.0000 104. (0.00014) RY*( 6)Cl 7 s( 12.78%)p 2.90( 37.10%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6087 -0.0394 0.0000 0.0000 -0.6843 0.1769 105. (0.00014) RY*( 7)Cl 7 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1096 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 0.7091 0.2474 0.0000 0.0000 106. (0.00005) RY*( 8)Cl 7 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 107. (0.00002) RY*( 9)Cl 7 s( 8.62%)p 4.16( 35.86%)d 6.44( 55.52%) 108. (0.00039) RY*( 1)Cl 8 s( 0.35%)p26.08( 9.00%)d99.99( 90.65%) 0.0000 0.0000 -0.0006 0.0587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2992 -0.1196 0.0000 0.0000 -0.4447 -0.8333 109. (0.00035) RY*( 2)Cl 8 s( 67.62%)p 0.22( 14.77%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3842 0.3999 0.0000 0.0000 0.0886 0.0910 110. (0.00026) RY*( 3)Cl 8 s( 0.00%)p 1.00( 9.49%)d 9.54( 90.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.0000 -0.0419 0.3049 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9500 0.0000 0.0000 111. (0.00026) RY*( 4)Cl 8 s( 10.62%)p 0.32( 3.38%)d 8.09( 86.00%) 0.0000 0.0000 0.0003 0.3259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1837 -0.9069 0.0000 0.0000 0.1018 0.1645 112. (0.00018) RY*( 5)Cl 8 s( 0.00%)p 1.00( 47.50%)d 1.11( 52.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0352 0.0000 0.0076 0.6881 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1840 0.0000 0.0000 113. (0.00014) RY*( 6)Cl 8 s( 12.78%)p 2.90( 37.10%)d 3.92( 50.11%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6087 -0.0394 0.0000 0.0000 -0.6843 0.1769 114. (0.00014) RY*( 7)Cl 8 s( 0.00%)p 1.00( 43.59%)d 1.29( 56.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1096 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 -0.7091 -0.2474 0.0000 0.0000 115. (0.00005) RY*( 8)Cl 8 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 116. (0.00002) RY*( 9)Cl 8 s( 8.62%)p 4.16( 35.86%)d 6.44( 55.52%) 117. (0.07897) BD*( 1)Cl 1 -Al 2 ( 17.32%) 0.4162*Cl 1 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.7354 0.0235 0.0000 -0.4083 0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 ( 82.68%) -0.9093*Al 2 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 0.1173 0.0000 0.0000 0.0875 -0.0702 118. (0.07480) BD*( 1)Al 2 -Br 6 ( 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 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 -0.1188 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7640 0.0226 -0.4462 -0.0105 0.0000 0.0000 119. (0.13488) BD*( 1)Al 2 -Cl 7 ( 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 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 0.0015 -0.0029 -0.1502 -0.0875 0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 120. (0.13488) BD*( 1)Al 2 -Cl 8 ( 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 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 0.0015 0.0029 0.1502 -0.0875 0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 -0.0002 0.4770 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 121. (0.07897) BD*( 1)Al 3 -Cl 4 ( 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 0.1173 0.0000 0.0000 0.0875 -0.0702 ( 17.32%) -0.4162*Cl 4 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7354 -0.0235 0.0000 0.4083 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 122. (0.07480) BD*( 1)Al 3 -Br 5 ( 78.90%) 0.8882*Al 3 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4411 0.0303 0.0000 0.0000 0.0000 0.1188 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7640 0.0226 -0.4462 -0.0105 0.0000 0.0000 123. (0.13488) BD*( 1)Al 3 -Cl 7 ( 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 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 -0.0002 -0.6894 -0.0461 -0.0015 -0.0029 -0.1502 0.0875 -0.0447 ( 12.06%) -0.3472*Cl 7 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5215 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 124. (0.13488) BD*( 1)Al 3 -Cl 8 ( 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 -0.0129 0.0000 -0.0054 0.0015 0.0003 -0.5373 -0.0159 0.0002 0.6894 0.0461 -0.0015 0.0029 0.1502 0.0875 -0.0447 ( 12.06%) -0.3472*Cl 8 s( 22.76%)p 3.39( 77.11%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5215 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 2 90.0 208.7 -- -- -- 90.0 31.4 2.7 2. BD ( 1)Al 2 -Br 6 90.0 150.2 90.0 147.7 2.6 -- -- -- 3. BD ( 1)Al 2 -Cl 7 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 4. BD ( 1)Al 2 -Cl 8 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 5. BD ( 1)Al 3 -Cl 4 90.0 208.7 90.0 211.4 2.7 -- -- -- 6. BD ( 1)Al 3 -Br 5 90.0 330.2 90.0 327.7 2.6 -- -- -- 7. BD ( 1)Al 3 -Cl 7 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 8. BD ( 1)Al 3 -Cl 8 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 39. LP ( 1)Cl 1 -- -- 90.0 28.0 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 118.7 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 4 -- -- 90.0 208.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 298.7 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 5 -- -- 90.0 240.3 -- -- -- -- 47. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 2)Br 6 -- -- 90.0 60.3 -- -- -- -- 50. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 51. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 2)Cl 7 -- -- 90.0 0.5 -- -- -- -- 53. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 54. LP ( 2)Cl 8 -- -- 90.0 0.5 -- -- -- -- 119. BD*( 1)Al 2 -Cl 7 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 120. BD*( 1)Al 2 -Cl 8 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 123. BD*( 1)Al 3 -Cl 7 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 124. BD*( 1)Al 3 -Cl 8 135.1 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)Cl 1 -Al 2 / 66. RY*( 3)Al 2 0.90 1.10 0.028 1. BD ( 1)Cl 1 -Al 2 /118. BD*( 1)Al 2 -Br 6 0.91 0.84 0.025 1. BD ( 1)Cl 1 -Al 2 /119. BD*( 1)Al 2 -Cl 7 1.75 0.75 0.033 1. BD ( 1)Cl 1 -Al 2 /120. BD*( 1)Al 2 -Cl 8 1.75 0.75 0.033 2. BD ( 1)Al 2 -Br 6 /117. BD*( 1)Cl 1 -Al 2 1.85 0.66 0.032 2. BD ( 1)Al 2 -Br 6 /119. BD*( 1)Al 2 -Cl 7 2.73 0.58 0.036 2. BD ( 1)Al 2 -Br 6 /120. BD*( 1)Al 2 -Cl 8 2.73 0.58 0.036 3. BD ( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 0.54 1.06 0.021 3. BD ( 1)Al 2 -Cl 7 / 79. RY*( 7)Al 3 0.53 0.88 0.019 3. BD ( 1)Al 2 -Cl 7 /117. BD*( 1)Cl 1 -Al 2 1.13 0.78 0.027 3. BD ( 1)Al 2 -Cl 7 /118. BD*( 1)Al 2 -Br 6 1.23 0.79 0.028 3. BD ( 1)Al 2 -Cl 7 /120. BD*( 1)Al 2 -Cl 8 2.86 0.70 0.041 3. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 3 -Cl 4 0.51 0.78 0.018 3. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 3 -Br 5 0.81 0.79 0.023 3. BD ( 1)Al 2 -Cl 7 /123. BD*( 1)Al 3 -Cl 7 0.89 0.70 0.023 3. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 3 -Cl 8 2.33 0.70 0.037 4. BD ( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 0.54 1.06 0.021 4. BD ( 1)Al 2 -Cl 8 / 79. RY*( 7)Al 3 0.53 0.88 0.019 4. BD ( 1)Al 2 -Cl 8 /117. BD*( 1)Cl 1 -Al 2 1.13 0.78 0.027 4. BD ( 1)Al 2 -Cl 8 /118. BD*( 1)Al 2 -Br 6 1.23 0.79 0.028 4. BD ( 1)Al 2 -Cl 8 /119. BD*( 1)Al 2 -Cl 7 2.86 0.70 0.041 4. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 3 -Cl 4 0.51 0.78 0.018 4. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 3 -Br 5 0.81 0.79 0.023 4. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 3 -Cl 7 2.33 0.70 0.037 4. BD ( 1)Al 2 -Cl 8 /124. BD*( 1)Al 3 -Cl 8 0.89 0.70 0.023 5. BD ( 1)Al 3 -Cl 4 / 75. RY*( 3)Al 3 0.90 1.10 0.028 5. BD ( 1)Al 3 -Cl 4 /122. BD*( 1)Al 3 -Br 5 0.91 0.84 0.025 5. BD ( 1)Al 3 -Cl 4 /123. BD*( 1)Al 3 -Cl 7 1.75 0.75 0.033 5. BD ( 1)Al 3 -Cl 4 /124. BD*( 1)Al 3 -Cl 8 1.75 0.75 0.033 6. BD ( 1)Al 3 -Br 5 /121. BD*( 1)Al 3 -Cl 4 1.85 0.66 0.032 6. BD ( 1)Al 3 -Br 5 /123. BD*( 1)Al 3 -Cl 7 2.73 0.58 0.036 6. BD ( 1)Al 3 -Br 5 /124. BD*( 1)Al 3 -Cl 8 2.73 0.58 0.036 7. BD ( 1)Al 3 -Cl 7 / 70. RY*( 7)Al 2 0.53 0.88 0.019 7. BD ( 1)Al 3 -Cl 7 / 74. RY*( 2)Al 3 0.54 1.06 0.021 7. BD ( 1)Al 3 -Cl 7 /117. BD*( 1)Cl 1 -Al 2 0.51 0.78 0.018 7. BD ( 1)Al 3 -Cl 7 /118. BD*( 1)Al 2 -Br 6 0.81 0.79 0.023 7. BD ( 1)Al 3 -Cl 7 /119. BD*( 1)Al 2 -Cl 7 0.89 0.70 0.023 7. BD ( 1)Al 3 -Cl 7 /120. BD*( 1)Al 2 -Cl 8 2.33 0.70 0.037 7. BD ( 1)Al 3 -Cl 7 /121. BD*( 1)Al 3 -Cl 4 1.13 0.78 0.027 7. BD ( 1)Al 3 -Cl 7 /122. BD*( 1)Al 3 -Br 5 1.23 0.79 0.028 7. BD ( 1)Al 3 -Cl 7 /124. BD*( 1)Al 3 -Cl 8 2.86 0.70 0.041 8. BD ( 1)Al 3 -Cl 8 / 70. RY*( 7)Al 2 0.53 0.88 0.019 8. BD ( 1)Al 3 -Cl 8 / 74. RY*( 2)Al 3 0.54 1.06 0.021 8. BD ( 1)Al 3 -Cl 8 /117. BD*( 1)Cl 1 -Al 2 0.51 0.78 0.018 8. BD ( 1)Al 3 -Cl 8 /118. BD*( 1)Al 2 -Br 6 0.81 0.79 0.023 8. BD ( 1)Al 3 -Cl 8 /119. BD*( 1)Al 2 -Cl 7 2.33 0.70 0.037 8. BD ( 1)Al 3 -Cl 8 /120. BD*( 1)Al 2 -Cl 8 0.89 0.70 0.023 8. BD ( 1)Al 3 -Cl 8 /121. BD*( 1)Al 3 -Cl 4 1.13 0.78 0.027 8. BD ( 1)Al 3 -Cl 8 /122. BD*( 1)Al 3 -Br 5 1.23 0.79 0.028 8. BD ( 1)Al 3 -Cl 8 /123. BD*( 1)Al 3 -Cl 7 2.86 0.70 0.041 10. CR ( 2)Cl 1 / 64. RY*( 1)Al 2 0.54 10.17 0.066 10. CR ( 2)Cl 1 / 66. RY*( 3)Al 2 2.00 10.16 0.128 10. CR ( 2)Cl 1 / 69. RY*( 6)Al 2 0.66 10.07 0.073 15. CR ( 2)Al 2 /123. BD*( 1)Al 3 -Cl 7 0.94 4.80 0.062 15. CR ( 2)Al 2 /124. BD*( 1)Al 3 -Cl 8 0.94 4.80 0.062 20. CR ( 2)Al 3 /119. BD*( 1)Al 2 -Cl 7 0.94 4.80 0.062 20. CR ( 2)Al 3 /120. BD*( 1)Al 2 -Cl 8 0.94 4.80 0.062 25. CR ( 2)Cl 4 / 73. RY*( 1)Al 3 0.54 10.17 0.066 25. CR ( 2)Cl 4 / 75. RY*( 3)Al 3 2.00 10.16 0.128 25. CR ( 2)Cl 4 / 78. RY*( 6)Al 3 0.66 10.07 0.073 30. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 7 / 73. RY*( 1)Al 3 0.51 10.44 0.065 30. CR ( 2)Cl 7 / 74. RY*( 2)Al 3 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 65. RY*( 2)Al 2 0.73 10.45 0.079 35. CR ( 2)Cl 8 / 73. RY*( 1)Al 3 0.51 10.44 0.065 35. CR ( 2)Cl 8 / 74. RY*( 2)Al 3 0.73 10.45 0.079 39. LP ( 1)Cl 1 / 64. RY*( 1)Al 2 0.60 1.28 0.025 39. LP ( 1)Cl 1 / 66. RY*( 3)Al 2 2.50 1.26 0.050 39. LP ( 1)Cl 1 / 69. RY*( 6)Al 2 0.92 1.17 0.029 39. LP ( 1)Cl 1 /118. BD*( 1)Al 2 -Br 6 1.23 1.00 0.032 40. LP ( 2)Cl 1 / 64. RY*( 1)Al 2 2.50 0.73 0.038 40. LP ( 2)Cl 1 / 66. RY*( 3)Al 2 0.72 0.72 0.020 40. LP ( 2)Cl 1 / 95. RY*( 1)Br 6 0.65 4.04 0.047 40. LP ( 2)Cl 1 / 98. RY*( 4)Br 6 0.82 16.07 0.104 40. LP ( 2)Cl 1 /118. BD*( 1)Al 2 -Br 6 7.38 0.45 0.052 40. LP ( 2)Cl 1 /119. BD*( 1)Al 2 -Cl 7 3.14 0.37 0.031 40. LP ( 2)Cl 1 /120. BD*( 1)Al 2 -Cl 8 3.14 0.37 0.031 41. LP ( 3)Cl 1 / 65. RY*( 2)Al 2 1.30 0.73 0.028 41. LP ( 3)Cl 1 / 67. RY*( 4)Al 2 1.92 0.75 0.034 41. LP ( 3)Cl 1 /119. BD*( 1)Al 2 -Cl 7 6.24 0.37 0.044 41. LP ( 3)Cl 1 /120. BD*( 1)Al 2 -Cl 8 6.24 0.37 0.044 42. LP ( 1)Cl 4 / 73. RY*( 1)Al 3 0.60 1.28 0.025 42. LP ( 1)Cl 4 / 75. RY*( 3)Al 3 2.50 1.26 0.050 42. LP ( 1)Cl 4 / 78. RY*( 6)Al 3 0.92 1.17 0.029 42. LP ( 1)Cl 4 /122. BD*( 1)Al 3 -Br 5 1.23 1.00 0.032 43. LP ( 2)Cl 4 / 73. RY*( 1)Al 3 2.50 0.73 0.038 43. LP ( 2)Cl 4 / 75. RY*( 3)Al 3 0.72 0.72 0.020 43. LP ( 2)Cl 4 / 91. RY*( 1)Br 5 0.65 4.04 0.047 43. LP ( 2)Cl 4 / 94. RY*( 4)Br 5 0.82 16.07 0.104 43. LP ( 2)Cl 4 /122. BD*( 1)Al 3 -Br 5 7.38 0.45 0.052 43. LP ( 2)Cl 4 /123. BD*( 1)Al 3 -Cl 7 3.14 0.37 0.031 43. LP ( 2)Cl 4 /124. BD*( 1)Al 3 -Cl 8 3.14 0.37 0.031 44. LP ( 3)Cl 4 / 74. RY*( 2)Al 3 1.30 0.73 0.028 44. LP ( 3)Cl 4 / 76. RY*( 4)Al 3 1.92 0.75 0.034 44. LP ( 3)Cl 4 /123. BD*( 1)Al 3 -Cl 7 6.24 0.37 0.044 44. LP ( 3)Cl 4 /124. BD*( 1)Al 3 -Cl 8 6.24 0.37 0.044 45. LP ( 1)Br 5 / 73. RY*( 1)Al 3 0.59 1.01 0.022 45. LP ( 1)Br 5 / 75. RY*( 3)Al 3 1.42 1.00 0.034 45. LP ( 1)Br 5 / 77. RY*( 5)Al 3 1.51 0.97 0.034 45. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.32 0.048 45. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.35 0.106 45. LP ( 1)Br 5 /121. BD*( 1)Al 3 -Cl 4 0.90 0.73 0.023 46. LP ( 2)Br 5 / 73. RY*( 1)Al 3 1.56 0.70 0.030 46. LP ( 2)Br 5 / 78. RY*( 6)Al 3 0.57 0.59 0.017 46. LP ( 2)Br 5 /121. BD*( 1)Al 3 -Cl 4 6.03 0.42 0.045 46. LP ( 2)Br 5 /123. BD*( 1)Al 3 -Cl 7 2.81 0.34 0.028 46. LP ( 2)Br 5 /124. BD*( 1)Al 3 -Cl 8 2.81 0.34 0.028 47. LP ( 3)Br 5 / 74. RY*( 2)Al 3 0.97 0.70 0.024 47. LP ( 3)Br 5 / 76. RY*( 4)Al 3 1.25 0.71 0.027 47. LP ( 3)Br 5 /123. BD*( 1)Al 3 -Cl 7 5.96 0.34 0.041 47. LP ( 3)Br 5 /124. BD*( 1)Al 3 -Cl 8 5.96 0.34 0.041 48. LP ( 1)Br 6 / 64. RY*( 1)Al 2 0.59 1.01 0.022 48. LP ( 1)Br 6 / 66. RY*( 3)Al 2 1.42 1.00 0.034 48. LP ( 1)Br 6 / 68. RY*( 5)Al 2 1.51 0.97 0.034 48. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.32 0.048 48. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.35 0.106 48. LP ( 1)Br 6 /117. BD*( 1)Cl 1 -Al 2 0.90 0.73 0.023 49. LP ( 2)Br 6 / 64. RY*( 1)Al 2 1.56 0.70 0.030 49. LP ( 2)Br 6 / 69. RY*( 6)Al 2 0.57 0.59 0.017 49. LP ( 2)Br 6 /117. BD*( 1)Cl 1 -Al 2 6.03 0.42 0.045 49. LP ( 2)Br 6 /119. BD*( 1)Al 2 -Cl 7 2.81 0.34 0.028 49. LP ( 2)Br 6 /120. BD*( 1)Al 2 -Cl 8 2.81 0.34 0.028 50. LP ( 3)Br 6 / 65. RY*( 2)Al 2 0.97 0.70 0.024 50. LP ( 3)Br 6 / 67. RY*( 4)Al 2 1.25 0.71 0.027 50. LP ( 3)Br 6 /119. BD*( 1)Al 2 -Cl 7 5.96 0.34 0.041 50. LP ( 3)Br 6 /120. BD*( 1)Al 2 -Cl 8 5.96 0.34 0.041 51. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.54 1.19 0.023 51. LP ( 1)Cl 7 / 65. RY*( 2)Al 2 1.00 1.20 0.031 51. LP ( 1)Cl 7 / 73. RY*( 1)Al 3 0.54 1.19 0.023 51. LP ( 1)Cl 7 / 74. RY*( 2)Al 3 1.00 1.20 0.031 52. LP ( 2)Cl 7 /117. BD*( 1)Cl 1 -Al 2 2.94 0.51 0.035 52. LP ( 2)Cl 7 /118. BD*( 1)Al 2 -Br 6 3.14 0.51 0.036 52. LP ( 2)Cl 7 /121. BD*( 1)Al 3 -Cl 4 2.94 0.51 0.035 52. LP ( 2)Cl 7 /122. BD*( 1)Al 3 -Br 5 3.14 0.51 0.036 53. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 65. RY*( 2)Al 2 1.00 1.20 0.031 53. LP ( 1)Cl 8 / 73. RY*( 1)Al 3 0.54 1.19 0.023 53. LP ( 1)Cl 8 / 74. RY*( 2)Al 3 1.00 1.20 0.031 54. LP ( 2)Cl 8 /117. BD*( 1)Cl 1 -Al 2 2.94 0.51 0.035 54. LP ( 2)Cl 8 /118. BD*( 1)Al 2 -Br 6 3.14 0.51 0.036 54. LP ( 2)Cl 8 /121. BD*( 1)Al 3 -Cl 4 2.94 0.51 0.035 54. LP ( 2)Cl 8 /122. BD*( 1)Al 3 -Br 5 3.14 0.51 0.036 119. BD*( 1)Al 2 -Cl 7 / 64. RY*( 1)Al 2 1.28 0.36 0.068 119. BD*( 1)Al 2 -Cl 7 / 65. RY*( 2)Al 2 3.19 0.37 0.108 119. BD*( 1)Al 2 -Cl 7 /101. RY*( 3)Cl 7 0.65 1.01 0.088 119. BD*( 1)Al 2 -Cl 7 /117. BD*( 1)Cl 1 -Al 2 1.83 0.08 0.034 119. BD*( 1)Al 2 -Cl 7 /118. BD*( 1)Al 2 -Br 6 2.79 0.09 0.043 120. BD*( 1)Al 2 -Cl 8 / 64. RY*( 1)Al 2 1.28 0.36 0.068 120. BD*( 1)Al 2 -Cl 8 / 65. RY*( 2)Al 2 3.19 0.37 0.108 120. BD*( 1)Al 2 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 120. BD*( 1)Al 2 -Cl 8 /117. BD*( 1)Cl 1 -Al 2 1.83 0.08 0.034 120. BD*( 1)Al 2 -Cl 8 /118. BD*( 1)Al 2 -Br 6 2.79 0.09 0.043 123. BD*( 1)Al 3 -Cl 7 / 73. RY*( 1)Al 3 1.28 0.36 0.068 123. BD*( 1)Al 3 -Cl 7 / 74. RY*( 2)Al 3 3.19 0.37 0.108 123. BD*( 1)Al 3 -Cl 7 /101. RY*( 3)Cl 7 0.65 1.01 0.088 123. BD*( 1)Al 3 -Cl 7 /121. BD*( 1)Al 3 -Cl 4 1.83 0.08 0.034 123. BD*( 1)Al 3 -Cl 7 /122. BD*( 1)Al 3 -Br 5 2.79 0.09 0.043 124. BD*( 1)Al 3 -Cl 8 / 73. RY*( 1)Al 3 1.28 0.36 0.068 124. BD*( 1)Al 3 -Cl 8 / 74. RY*( 2)Al 3 3.19 0.37 0.108 124. BD*( 1)Al 3 -Cl 8 /110. RY*( 3)Cl 8 0.65 1.01 0.088 124. BD*( 1)Al 3 -Cl 8 /121. BD*( 1)Al 3 -Cl 4 1.83 0.08 0.034 124. BD*( 1)Al 3 -Cl 8 /122. BD*( 1)Al 3 -Br 5 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 2 1.97670 -0.72694 119(g),120(g),118(g),66(g) 2. BD ( 1)Al 2 -Br 6 1.96927 -0.55261 119(g),120(g),117(g) 3. BD ( 1)Al 2 -Cl 7 1.96823 -0.67341 120(g),124(v),118(g),117(g) 123(g),122(v),65(g),79(v) 121(v) 4. BD ( 1)Al 2 -Cl 8 1.96823 -0.67341 119(g),123(v),118(g),117(g) 124(g),122(v),65(g),79(v) 121(v) 5. BD ( 1)Al 3 -Cl 4 1.97670 -0.72694 123(g),124(g),122(g),75(g) 6. BD ( 1)Al 3 -Br 5 1.96927 -0.55261 123(g),124(g),121(g) 7. BD ( 1)Al 3 -Cl 7 1.96823 -0.67341 124(g),120(v),122(g),121(g) 119(g),118(v),74(g),70(v) 117(v) 8. BD ( 1)Al 3 -Cl 8 1.96823 -0.67341 123(g),119(v),122(g),121(g) 120(g),118(v),74(g),70(v) 117(v) 9. CR ( 1)Cl 1 2.00000 -100.87473 10. CR ( 2)Cl 1 1.99977 -9.78148 66(v),69(v),64(v) 11. CR ( 3)Cl 1 1.99995 -7.22521 12. CR ( 4)Cl 1 1.99997 -7.22288 13. CR ( 5)Cl 1 1.99999 -7.22206 14. CR ( 1)Al 2 2.00000 -55.60917 15. CR ( 2)Al 2 1.99943 -4.77084 123(v),124(v) 16. CR ( 3)Al 2 1.99996 -2.79909 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Al 3 2.00000 -55.60917 20. CR ( 2)Al 3 1.99943 -4.77084 119(v),120(v) 21. CR ( 3)Al 3 1.99996 -2.79909 22. CR ( 4)Al 3 1.99992 -2.80165 23. CR ( 5)Al 3 1.99991 -2.80333 24. CR ( 1)Cl 4 2.00000 -100.87473 25. CR ( 2)Cl 4 1.99977 -9.78148 75(v),78(v),73(v) 26. CR ( 3)Cl 4 1.99995 -7.22521 27. CR ( 4)Cl 4 1.99997 -7.22288 28. CR ( 5)Cl 4 1.99999 -7.22206 29. CR ( 1)Cl 7 2.00000 -100.72240 30. CR ( 2)Cl 7 1.99979 -10.05785 65(v),74(v),64(v),73(v) 31. CR ( 3)Cl 7 1.99999 -7.27666 32. CR ( 4)Cl 7 1.99994 -7.28052 33. CR ( 5)Cl 7 1.99997 -7.27988 34. CR ( 1)Cl 8 2.00000 -100.72240 35. CR ( 2)Cl 8 1.99979 -10.05785 65(v),74(v),64(v),73(v) 36. CR ( 3)Cl 8 1.99999 -7.27666 37. CR ( 4)Cl 8 1.99994 -7.28052 38. CR ( 5)Cl 8 1.99997 -7.27988 39. LP ( 1)Cl 1 1.98350 -0.89059 66(v),118(v),69(v),64(v) 40. LP ( 2)Cl 1 1.93150 -0.34146 118(v),119(v),120(v),64(v) 98(r),66(v),95(r) 41. LP ( 3)Cl 1 1.92442 -0.34350 119(v),120(v),67(v),65(v) 42. LP ( 1)Cl 4 1.98350 -0.89059 75(v),122(v),78(v),73(v) 43. LP ( 2)Cl 4 1.93150 -0.34146 122(v),123(v),124(v),73(v) 94(r),75(v),91(r) 44. LP ( 3)Cl 4 1.92442 -0.34350 123(v),124(v),76(v),74(v) 45. LP ( 1)Br 5 1.97996 -0.62595 77(v),75(v),121(v),94(g) 91(g),73(v) 46. LP ( 2)Br 5 1.92813 -0.31078 121(v),123(v),124(v),73(v) 78(v) 47. LP ( 3)Br 5 1.91961 -0.31210 123(v),124(v),76(v),74(v) 48. LP ( 1)Br 6 1.97996 -0.62595 68(v),66(v),117(v),98(g) 95(g),64(v) 49. LP ( 2)Br 6 1.92813 -0.31078 117(v),119(v),120(v),64(v) 69(v) 50. LP ( 3)Br 6 1.91961 -0.31210 119(v),120(v),67(v),65(v) 51. LP ( 1)Cl 7 1.98241 -0.80910 65(v),74(v),64(v),73(v) 52. LP ( 2)Cl 7 1.95290 -0.39712 118(v),122(v),117(v),121(v) 53. LP ( 1)Cl 8 1.98241 -0.80910 65(v),74(v),64(v),73(v) 54. LP ( 2)Cl 8 1.95290 -0.39712 118(v),122(v),117(v),121(v) 55. RY*( 1)Cl 1 0.00027 0.79702 56. RY*( 2)Cl 1 0.00015 0.89399 57. RY*( 3)Cl 1 0.00011 0.64795 58. RY*( 4)Cl 1 0.00012 0.57333 59. RY*( 5)Cl 1 0.00007 0.75538 60. RY*( 6)Cl 1 0.00004 0.71871 61. RY*( 7)Cl 1 0.00001 0.84353 62. RY*( 8)Cl 1 0.00001 0.75051 63. RY*( 9)Cl 1 0.00001 0.80513 64. RY*( 1)Al 2 0.02590 0.38568 65. RY*( 2)Al 2 0.02302 0.39087 66. RY*( 3)Al 2 0.02014 0.37418 67. RY*( 4)Al 2 0.00828 0.40268 68. RY*( 5)Al 2 0.00520 0.34102 69. RY*( 6)Al 2 0.00311 0.28412 70. RY*( 7)Al 2 0.00206 0.20992 71. RY*( 8)Al 2 0.00187 0.36946 72. RY*( 9)Al 2 0.00068 0.19472 73. RY*( 1)Al 3 0.02590 0.38568 74. RY*( 2)Al 3 0.02302 0.39087 75. RY*( 3)Al 3 0.02014 0.37418 76. RY*( 4)Al 3 0.00828 0.40268 77. RY*( 5)Al 3 0.00520 0.34102 78. RY*( 6)Al 3 0.00311 0.28412 79. RY*( 7)Al 3 0.00206 0.20992 80. RY*( 8)Al 3 0.00187 0.36946 81. RY*( 9)Al 3 0.00068 0.19472 82. RY*( 1)Cl 4 0.00027 0.79702 83. RY*( 2)Cl 4 0.00015 0.89399 84. RY*( 3)Cl 4 0.00011 0.64795 85. RY*( 4)Cl 4 0.00012 0.57333 86. RY*( 5)Cl 4 0.00007 0.75538 87. RY*( 6)Cl 4 0.00004 0.71871 88. RY*( 7)Cl 4 0.00001 0.84353 89. RY*( 8)Cl 4 0.00001 0.75051 90. RY*( 9)Cl 4 0.00001 0.80513 91. RY*( 1)Br 5 0.00007 3.69461 92. RY*( 2)Br 5 0.00005 0.80230 93. RY*( 3)Br 5 0.00004 0.55469 94. RY*( 4)Br 5 0.00001 15.72533 95. RY*( 1)Br 6 0.00007 3.69461 96. RY*( 2)Br 6 0.00005 0.80230 97. RY*( 3)Br 6 0.00004 0.55469 98. RY*( 4)Br 6 0.00001 15.72533 99. RY*( 1)Cl 7 0.00039 0.75267 100. RY*( 2)Cl 7 0.00035 0.76798 101. RY*( 3)Cl 7 0.00026 1.03301 102. RY*( 4)Cl 7 0.00026 0.80506 103. RY*( 5)Cl 7 0.00018 0.69484 104. RY*( 6)Cl 7 0.00014 0.63281 105. RY*( 7)Cl 7 0.00014 0.67217 106. RY*( 8)Cl 7 0.00005 0.52109 107. RY*( 9)Cl 7 0.00002 0.77067 108. RY*( 1)Cl 8 0.00039 0.75267 109. RY*( 2)Cl 8 0.00035 0.76798 110. RY*( 3)Cl 8 0.00026 1.03301 111. RY*( 4)Cl 8 0.00026 0.80506 112. RY*( 5)Cl 8 0.00018 0.69484 113. RY*( 6)Cl 8 0.00014 0.63281 114. RY*( 7)Cl 8 0.00014 0.67217 115. RY*( 8)Cl 8 0.00005 0.52109 116. RY*( 9)Cl 8 0.00002 0.77067 117. BD*( 1)Cl 1 -Al 2 0.07897 0.10884 118. BD*( 1)Al 2 -Br 6 0.07480 0.11262 119. BD*( 1)Al 2 -Cl 7 0.13488 0.02584 123(g),120(g),124(v),65(g) 118(g),117(g),64(g),101(g) 120. BD*( 1)Al 2 -Cl 8 0.13488 0.02584 124(g),119(g),123(v),65(g) 118(g),117(g),64(g),110(g) 121. BD*( 1)Al 3 -Cl 4 0.07897 0.10884 122. BD*( 1)Al 3 -Br 5 0.07480 0.11262 123. BD*( 1)Al 3 -Cl 7 0.13488 0.02584 119(g),124(g),120(v),74(g) 122(g),121(g),73(g),101(g) 124. BD*( 1)Al 3 -Cl 8 0.13488 0.02584 120(g),123(g),119(v),74(g) 122(g),121(g),73(g),110(g) ------------------------------- Total Lewis 162.96692 ( 99.3701%) Valence non-Lewis 0.84705 ( 0.5165%) Rydberg non-Lewis 0.18603 ( 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 --- -3.7684 -2.2995 -0.0041 -0.0030 -0.0024 0.8521 Low frequencies --- 17.7338 49.0103 72.9394 Diagonal vibrational polarizability: 74.8958477 98.6104256 41.2904851 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 -- 17.7338 49.0103 72.9394 Red. masses -- 43.7733 46.9526 52.1387 Frc consts -- 0.0081 0.0664 0.1634 IR Inten -- 0.4803 0.0707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 -0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 2 13 -0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 3 13 -0.08 -0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 4 17 0.11 -0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 5 35 0.14 0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 6 35 0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 7 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 8 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 5 6 AG BG AU Frequencies -- 104.9502 109.6878 117.1831 Red. masses -- 39.5877 36.5425 34.7001 Frc consts -- 0.2569 0.2590 0.2807 IR Inten -- 0.0000 0.0000 8.6722 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 3 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 6 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 -0.45 8 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 -0.45 7 8 9 BU BG BU Frequencies -- 119.6576 157.3892 159.7016 Red. masses -- 37.6885 31.2966 39.3934 Frc consts -- 0.3179 0.4568 0.5920 IR Inten -- 12.7662 0.0000 6.3111 Atom AN X Y Z X Y Z X Y Z 1 17 0.42 -0.28 0.00 0.00 0.00 0.27 0.06 0.29 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.52 0.18 0.04 0.00 3 13 0.08 0.30 0.00 0.00 0.00 0.52 0.18 0.04 0.00 4 17 0.42 -0.28 0.00 0.00 0.00 -0.27 0.06 0.29 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 0.16 -0.17 0.00 6 35 -0.18 -0.12 0.00 0.00 0.00 0.09 0.16 -0.17 0.00 7 17 -0.06 0.32 0.00 0.07 0.37 0.00 -0.56 0.07 0.00 8 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 -0.56 0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.6762 263.8424 280.1274 Red. masses -- 36.5328 31.0108 37.8767 Frc consts -- 0.7908 1.2719 1.7512 IR Inten -- 0.0000 0.0000 28.8002 Atom AN X Y Z X Y Z X Y Z 1 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 2 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 3 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 4 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 5 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 6 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 7 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 8 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 13 14 15 AG AU BU Frequencies -- 307.9282 413.2109 421.2596 Red. masses -- 36.4778 29.3576 30.1854 Frc consts -- 2.0379 2.9533 3.1561 IR Inten -- 0.0000 149.1176 438.5237 Atom AN X Y Z X Y Z X Y Z 1 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 2 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 4 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 5 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 6 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 459.3683 574.2087 579.0453 Red. masses -- 29.6296 29.3886 29.3556 Frc consts -- 3.6838 5.7091 5.7992 IR Inten -- 0.0000 0.0000 316.1497 Atom AN X Y Z X Y Z X Y Z 1 17 -0.07 -0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 2 13 -0.27 0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 13 0.27 -0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 4 17 0.07 0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 5 35 -0.12 0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 6 35 0.12 -0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 7 17 0.00 0.00 0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 8 17 0.00 0.00 -0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 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 -- 2893.496077970.418459540.72617 X -0.39889 0.91700 0.00000 Y 0.91700 0.39889 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62372 0.22643 0.18916 Zero-point vibrational energy 26311.4 (Joules/Mol) 6.28857 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.52 70.51 104.94 151.00 157.82 (Kelvin) 168.60 172.16 226.45 229.77 275.78 379.61 403.04 443.04 594.52 606.10 660.93 826.16 833.12 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033492 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.384 30.801 44.132 Vibration 1 0.593 1.986 6.873 Vibration 2 0.595 1.978 4.857 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.915 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 0.254228D+16 15.405223 35.471838 Total V=0 0.103460D+21 20.014773 46.085718 Vib (Bot) 0.369400D+01 0.567497 1.306709 Vib (Bot) 1 0.116817D+02 1.067507 2.458025 Vib (Bot) 2 0.421835D+01 0.625143 1.439445 Vib (Bot) 3 0.282644D+01 0.451240 1.039019 Vib (Bot) 4 0.195356D+01 0.290827 0.669654 Vib (Bot) 5 0.186735D+01 0.271225 0.624519 Vib (Bot) 6 0.174504D+01 0.241806 0.556778 Vib (Bot) 7 0.170799D+01 0.232485 0.535316 Vib (Bot) 8 0.128552D+01 0.109078 0.251162 Vib (Bot) 9 0.126601D+01 0.102438 0.235872 Vib (Bot) 10 0.104352D+01 0.018501 0.042599 Vib (Bot) 11 0.734766D+00 -0.133851 -0.308203 Vib (Bot) 12 0.686291D+00 -0.163492 -0.376453 Vib (Bot) 13 0.614818D+00 -0.211254 -0.486429 Vib (Bot) 14 0.427134D+00 -0.369436 -0.850659 Vib (Bot) 15 0.416418D+00 -0.380470 -0.876065 Vib (Bot) 16 0.370459D+00 -0.431260 -0.993014 Vib (Bot) 17 0.266915D+00 -0.573627 -1.320824 Vib (Bot) 18 0.263413D+00 -0.579363 -1.334034 Vib (V=0) 0.150330D+06 5.177046 11.920589 Vib (V=0) 1 0.121924D+02 1.086090 2.500814 Vib (V=0) 2 0.474788D+01 0.676500 1.557699 Vib (V=0) 3 0.337033D+01 0.527672 1.215010 Vib (V=0) 4 0.251653D+01 0.400803 0.922882 Vib (V=0) 5 0.243313D+01 0.386165 0.889178 Vib (V=0) 6 0.231526D+01 0.364600 0.839522 Vib (V=0) 7 0.227967D+01 0.357872 0.824030 Vib (V=0) 8 0.187933D+01 0.274003 0.630916 Vib (V=0) 9 0.186117D+01 0.269786 0.621206 Vib (V=0) 10 0.165712D+01 0.219355 0.505083 Vib (V=0) 11 0.138875D+01 0.142625 0.328406 Vib (V=0) 12 0.134911D+01 0.130049 0.299448 Vib (V=0) 13 0.129247D+01 0.111419 0.256551 Vib (V=0) 14 0.115760D+01 0.063560 0.146352 Vib (V=0) 15 0.115070D+01 0.060960 0.140366 Vib (V=0) 16 0.112229D+01 0.050103 0.115367 Vib (V=0) 17 0.106678D+01 0.028076 0.064648 Vib (V=0) 18 0.106514D+01 0.027408 0.063109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265497D+07 6.424059 14.791943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000003259 0.000010806 0.000000000 2 13 0.000013490 -0.000006738 0.000000000 3 13 -0.000013490 0.000006738 0.000000000 4 17 0.000003259 -0.000010806 0.000000000 5 35 -0.000007940 -0.000008145 0.000000000 6 35 0.000007940 0.000008145 0.000000000 7 17 0.000000000 0.000000000 -0.000069847 8 17 0.000000000 0.000000000 0.000069847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069847 RMS 0.000021140 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 --- 0.00057 0.00475 0.01078 0.01700 0.01727 Eigenvalues --- 0.01923 0.02245 0.02990 0.03873 0.05387 Eigenvalues --- 0.08357 0.11760 0.13769 0.19263 0.23291 Eigenvalues --- 0.26924 0.38054 0.38868 Angle between quadratic step and forces= 56.30 degrees. ClnCor: largest displacement from symmetrization is 3.22D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.91D-15 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000016 0.000000 0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.47009 0.00000 0.00000 -0.00016 -0.00032 3.46977 Y1 4.96729 0.00001 0.00000 0.00146 0.00158 4.96887 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00001 0.00000 0.00036 0.00026 0.00026 Y2 3.06623 -0.00001 0.00000 0.00054 0.00054 3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 -0.00001 0.00000 -0.00036 -0.00026 -0.00026 Y3 -3.06623 0.00001 0.00000 -0.00054 -0.00054 -3.06678 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.47009 0.00000 0.00000 0.00016 0.00032 -3.46977 Y4 -4.96729 -0.00001 0.00000 -0.00146 -0.00158 -4.96887 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.73133 -0.00001 0.00000 -0.00067 -0.00050 3.73083 Y5 -5.20009 -0.00001 0.00000 -0.00111 -0.00099 -5.20107 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.73133 0.00001 0.00000 0.00067 0.00050 -3.73083 Y6 5.20009 0.00001 0.00000 0.00111 0.00099 5.20107 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 3.07567 -0.00007 0.00000 -0.00084 -0.00084 3.07483 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -3.07567 0.00007 0.00000 0.00084 0.00084 -3.07483 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-8.669990D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|Gen|Al2Br2Cl4|ARD16|18-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||Trans-basis||0,1|Cl,1.836294,2.628577,0.|Al,0.,1.622581,0.|Al ,0.,-1.622581,0.|Cl,-1.836294,-2.628577,0.|Br,1.974535,-2.751767,0.|Br ,-1.974535,2.751767,0.|Cl,0.,0.,1.627576|Cl,0.,0.,-1.627576||Version=E M64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.471e-009|RMSF=2.114 e-005|ZeroPoint=0.0100215|Thermal=0.0225673|Dipole=0.,0.,0.|DipoleDeri v=-0.8458288,-0.3143824,0.,-0.2238702,-0.5844461,0.,0.,0.,-0.3121719,1 .8907118,-0.0234462,0.,-0.0700171,2.2734694,0.,0.,0.,1.3038833,1.89071 18,-0.0234462,0.,-0.0700171,2.2734694,0.,0.,0.,1.3038832,-0.8458288,-0 .3143824,0.,-0.2238702,-0.5844461,0.,0.,0.,-0.3121719,-0.7310863,0.303 4382,0.,0.2224938,-0.5379406,0.,0.,0.,-0.2893797,-0.7310863,0.3034382, 0.,0.2224938,-0.5379406,0.,0.,0.,-0.2893797,-0.3137967,0.0343905,0.,0. 0713935,-1.1510826,0.,0.,0.,-0.7023316,-0.3137967,0.0343905,0.,0.07139 35,-1.1510826,0.,0.,0.,-0.7023316|Polar=118.8447495,-9.4941411,117.571 5233,0.,0.,78.1797774|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0. 13458352,0.06919418,0.04924207,0.,0.,0.00795161,-0.12595117,-0.0623319 5,0.,0.23878785,-0.06112130,-0.04348716,0.,0.01219960,0.15614988,0.,0. ,-0.00906770,0.,0.,0.07914919,-0.00154351,-0.00000691,0.,0.00562119,0. 00014555,0.,0.23878785,0.00260133,0.00315684,0.,0.00014555,-0.02304752 ,0.,0.01219960,0.15614988,0.,0.,-0.00461229,0.,0.,0.03628404,0.,0.,0.0 7914919,-0.00004259,-0.00056306,0.,-0.00154351,0.00260133,0.,-0.125951 17,-0.06112130,0.,0.13458352,-0.00056306,-0.00066177,0.,-0.00000691,0. 00315684,0.,-0.06233195,-0.04348716,0.,0.06919418,0.04924207,0.,0.,0.0 0068837,0.,0.,-0.00461229,0.,0.,-0.00906770,0.,0.,0.00795161,0.0009316 3,0.00048886,0.,-0.00125446,-0.00243491,0.,-0.09691408,0.04811705,0.,- 0.00704731,0.00199084,0.,0.10533564,-0.00044685,-0.00058765,0.,0.00000 690,0.00273653,0.,0.04961612,-0.03608573,0.,-0.00156095,0.00204969,0., -0.05589821,0.04116257,0.,0.,0.00047812,0.,0.,-0.00399428,0.,0.,-0.007 99952,0.,0.,0.00251099,0.,0.,0.00663912,-0.00704731,0.00199084,0.,-0.0 9691408,0.04811705,0.,-0.00125446,-0.00243491,0.,0.00093163,0.00048886 ,0.,-0.00011851,0.00046296,0.,0.10533564,-0.00156095,0.00204969,0.,0.0 4961612,-0.03608573,0.,0.00000690,0.00273653,0.,-0.00044685,-0.0005876 5,0.,0.00046296,-0.00052590,0.,-0.05589821,0.04116257,0.,0.,0.00251099 ,0.,0.,-0.00799952,0.,0.,-0.00399428,0.,0.,0.00047812,0.,0.,0.00053585 ,0.,0.,0.00663912,-0.00046529,-0.00438598,0.00290332,-0.00937291,0.000 24634,-0.00009637,-0.00937291,0.00024634,0.00009637,-0.00046529,-0.004 38598,-0.00290332,-0.00046646,0.00391001,0.00258191,-0.00046646,0.0039 1001,-0.00258191,0.01674176,-0.00405167,-0.00485601,0.00540465,0.00018 534,-0.02971141,0.01432150,0.00018534,-0.02971142,-0.01432150,-0.00405 167,-0.00485601,-0.00540465,0.00363670,-0.00437475,-0.00483512,0.00363 670,-0.00437475,0.00483512,0.00047581,0.07014350,0.00077411,0.00237944 ,0.00102545,0.00003153,0.02449759,-0.04487972,-0.00003153,-0.02449759, -0.04487972,-0.00077411,-0.00237944,0.00102545,0.00060677,-0.00200881, 0.00091486,-0.00060677,0.00200881,0.00091486,0.,0.,0.10650419,-0.00046 529,-0.00438598,-0.00290332,-0.00937291,0.00024634,0.00009637,-0.00937 291,0.00024634,-0.00009637,-0.00046529,-0.00438598,0.00290332,-0.00046 646,0.00391001,-0.00258191,-0.00046646,0.00391001,0.00258191,0.0038675 4,-0.00001656,0.,0.01674176,-0.00405167,-0.00485601,-0.00540465,0.0001 8534,-0.02971141,-0.01432150,0.00018534,-0.02971142,0.01432150,-0.0040 5167,-0.00485601,0.00540465,0.00363670,-0.00437475,0.00483512,0.003636 70,-0.00437475,-0.00483512,-0.00001656,0.00774086,0.,0.00047581,0.0701 4350,-0.00077411,-0.00237944,0.00102545,-0.00003153,-0.02449759,-0.044 87972,0.00003153,0.02449759,-0.04487972,0.00077411,0.00237944,0.001025 45,-0.00060677,0.00200881,0.00091486,0.00060677,-0.00200881,0.00091486 ,0.,0.,-0.02062537,0.,0.,0.10650419||0.00000326,-0.00001081,0.,-0.0000 1349,0.00000674,0.,0.00001349,-0.00000674,0.,-0.00000326,0.00001081,0. ,0.00000794,0.00000815,0.,-0.00000794,-0.00000815,0.,0.,0.,0.00006985, 0.,0.,-0.00006985|||@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 18 14:58:25 2018.