Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 26644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-May-2019 ****************************************** %chk=H:\Year 2\Inorganic Comp\trans_Br_freq_av4217.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------- trans Br freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62264 0. Al 0. -1.62264 0. Cl 0. 0. 1.62732 Cl 0. 0. -1.62732 Cl -1.83595 -2.62935 0. Cl 1.83595 2.62935 0. Br -1.97427 2.75232 0. Br 1.97427 -2.75232 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.835946 -2.629352 0.000000 6 17 0 1.835946 2.629352 0.000000 7 35 0 -1.974274 2.752321 0.000000 8 35 0 1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245288 0.000000 3 Cl 2.298071 2.298071 0.000000 4 Cl 2.298071 2.298071 3.254632 0.000000 5 Cl 4.631433 2.093838 3.596157 3.596157 0.000000 6 Cl 2.093838 4.631433 3.596157 3.596157 6.413794 7 Br 2.274627 4.799800 3.757817 3.757817 5.383450 8 Br 4.799800 2.274627 3.757817 3.757817 3.812204 6 7 8 6 Cl 0.000000 7 Br 3.812204 0.000000 8 Br 5.383450 6.774372 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 13 0 0.000000 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.835946 -2.629352 0.000000 6 17 0 1.835946 2.629352 0.000000 7 35 0 -1.974274 2.752321 0.000000 8 35 0 1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238504 0.2263719 0.1891246 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 823.9610273257 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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) = -2352.41628814 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.73D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-04 1.98D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.55D-07 1.08D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.85D-10 4.63D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.56D-12 2.39D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.51D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. 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0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00001 0.00000 0.00000 0.00002 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 6 Cl 1S 2.16355 92 2S -0.16755 2.40727 93 2PX 0.00000 0.00000 2.10108 94 2PY 0.00000 0.00000 0.00000 2.11344 95 2PZ 0.00000 0.00000 0.00000 0.00000 2.11783 96 3S 0.00105 -0.16597 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 -0.09438 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.10548 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.10920 100 4S 0.00273 -0.07809 0.00000 0.00000 0.00000 101 4PX 0.00000 0.00000 -0.01124 0.00000 0.00000 102 4PY 0.00000 0.00000 0.00000 -0.01461 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01622 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00001 0.00004 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 1.15286 97 3PX 0.00000 0.88434 98 3PY 0.00000 0.00000 0.97804 99 3PZ 0.00000 0.00000 0.00000 1.00517 100 4S 0.40528 0.00000 0.00000 0.00000 0.24043 101 4PX 0.00000 0.22204 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.29300 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.33242 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 110 2S 0.00001 -0.00009 0.00000 0.00000 0.00016 111 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00017 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX -0.00028 -0.00250 -0.00002 0.00000 -0.00147 115 4PY 0.00000 0.00001 -0.00006 0.00000 0.00010 116 4PZ 0.00000 0.00000 0.00000 -0.00013 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.15114 102 4PY 0.00000 0.23110 103 4PZ 0.00000 0.00000 0.28446 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00089 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00003 0.00000 0.00000 0.00000 0.00000 110 2S -0.00063 -0.00003 0.00000 0.00000 0.00000 111 3PX -0.00148 -0.00002 0.00000 0.00000 0.00000 112 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 114 4PX -0.00881 -0.00014 0.00000 0.00001 0.00000 115 4PY 0.00015 -0.00053 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00003 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00030 107 5D+2 0.00000 0.00137 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31593 1.17565 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00002 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.49943 112 3PY 0.00000 0.55840 113 3PZ 0.00000 0.00000 0.57944 114 4PX 0.26230 0.00000 0.00000 0.30456 115 4PY 0.00000 0.32877 0.00000 0.00000 0.42313 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50416 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31593 1.17565 119 3PX 0.00000 0.00000 0.00000 0.49943 120 3PY 0.00000 0.00000 0.00000 0.00000 0.55840 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.26230 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.32877 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57944 122 4PX 0.00000 0.30456 123 4PY 0.00000 0.00000 0.42313 124 4PZ 0.36697 0.00000 0.00000 0.50416 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98840 4 2PY 1.98722 5 2PZ 1.98714 6 3S 0.83721 7 3PX 0.52313 8 3PY 0.42343 9 3PZ 0.33157 10 4S -0.06845 11 4PX 0.01137 12 4PY 0.08753 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.04665 16 5D-1 0.07783 17 5D+2 0.08287 18 5D-2 0.08688 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98840 22 2PY 1.98722 23 2PZ 1.98714 24 3S 0.83721 25 3PX 0.52313 26 3PY 0.42343 27 3PZ 0.33157 28 4S -0.06845 29 4PX 0.01137 30 4PY 0.08753 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.04665 34 5D-1 0.07783 35 5D+2 0.08287 36 5D-2 0.08688 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99194 40 2PY 1.99001 41 2PZ 1.99077 42 3S 1.41454 43 3PX 1.30683 44 3PY 1.16866 45 3PZ 1.20443 46 4S 0.52858 47 4PX 0.62371 48 4PY 0.44901 49 4PZ 0.47990 50 5D 0 0.00321 51 5D+1 0.00168 52 5D-1 0.00714 53 5D+2 0.00099 54 5D-2 0.00073 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99194 58 2PY 1.99001 59 2PZ 1.99077 60 3S 1.41454 61 3PX 1.30683 62 3PY 1.16866 63 3PZ 1.20443 64 4S 0.52858 65 4PX 0.62371 66 4PY 0.44901 67 4PZ 0.47990 68 5D 0 0.00321 69 5D+1 0.00168 70 5D-1 0.00714 71 5D+2 0.00099 72 5D-2 0.00073 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99034 76 2PY 1.99117 77 2PZ 1.99163 78 3S 1.40947 79 3PX 1.15070 80 3PY 1.23366 81 3PZ 1.25880 82 4S 0.52490 83 4PX 0.43326 84 4PY 0.55683 85 4PZ 0.63514 86 5D 0 0.00176 87 5D+1 0.00158 88 5D-1 0.00057 89 5D+2 0.00306 90 5D-2 0.00443 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99034 94 2PY 1.99117 95 2PZ 1.99163 96 3S 1.40947 97 3PX 1.15070 98 3PY 1.23366 99 3PZ 1.25880 100 4S 0.52490 101 4PX 0.43326 102 4PY 0.55683 103 4PZ 0.63514 104 5D 0 0.00176 105 5D+1 0.00158 106 5D-1 0.00057 107 5D+2 0.00306 108 5D-2 0.00443 109 7 Br 1S 0.48107 110 2S 1.47917 111 3PX 0.86283 112 3PY 0.93836 113 3PZ 0.96787 114 4PX 0.67940 115 4PY 0.82351 116 4PZ 0.91758 117 8 Br 1S 0.48107 118 2S 1.47917 119 3PX 0.86283 120 3PY 0.93836 121 3PZ 0.96787 122 4PX 0.67940 123 4PY 0.82351 124 4PZ 0.91758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291167 -0.044161 0.199175 0.199175 -0.004644 0.419883 2 Al -0.044161 11.291167 0.199175 0.199175 0.419883 -0.004644 3 Cl 0.199175 0.199175 16.883669 -0.050032 -0.018515 -0.018515 4 Cl 0.199175 0.199175 -0.050032 16.883669 -0.018515 -0.018515 5 Cl -0.004644 0.419883 -0.018515 -0.018515 16.823108 -0.000003 6 Cl 0.419883 -0.004644 -0.018515 -0.018515 -0.000003 16.823108 7 Br 0.448370 -0.001695 -0.017994 -0.017994 0.000002 -0.017334 8 Br -0.001695 0.448370 -0.017994 -0.017994 -0.017334 0.000002 7 8 1 Al 0.448370 -0.001695 2 Al -0.001695 0.448370 3 Cl -0.017994 -0.017994 4 Cl -0.017994 -0.017994 5 Cl 0.000002 -0.017334 6 Cl -0.017334 0.000002 7 Br 6.756427 -0.000003 8 Br -0.000003 6.756427 Mulliken charges: 1 1 Al 0.492731 2 Al 0.492731 3 Cl -0.158969 4 Cl -0.158969 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149780 8 Br -0.149780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492731 2 Al 0.492731 3 Cl -0.158969 4 Cl -0.158969 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149780 8 Br -0.149780 APT charges: 1 1 Al 1.822729 2 Al 1.822729 3 Cl -0.722389 4 Cl -0.722389 5 Cl -0.580842 6 Cl -0.580842 7 Br -0.519498 8 Br -0.519498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822729 2 Al 1.822729 3 Cl -0.722389 4 Cl -0.722389 5 Cl -0.580842 6 Cl -0.580842 7 Br -0.519498 8 Br -0.519498 Electronic spatial extent (au): = 2636.9089 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= -114.6716 YY= -116.8724 ZZ= -102.9040 XY= 0.5826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1889 YY= -5.3898 ZZ= 8.5787 XY= 0.5826 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= -1362.4521 YYYY= -3095.7303 ZZZZ= -521.3775 XXXY= 130.7231 XXXZ= 0.0000 YYYX= 137.5992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5758 XXZZ= -322.2985 YYZZ= -572.4602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7097 N-N= 8.239610273257D+02 E-N=-7.231349738388D+03 KE= 2.329924543224D+03 Symmetry AG KE= 1.006872179756D+03 Symmetry BG KE= 1.577374432095D+02 Symmetry AU KE= 4.362805190603D+02 Symmetry BU KE= 7.290344011986D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591843 137.057719 2 (AU)--O -101.591822 137.060765 3 (AG)--O -101.537214 137.060070 4 (BU)--O -101.537208 137.061017 5 (AG)--O -56.163474 79.221813 6 (BU)--O -56.163457 79.224134 7 (AG)--O -9.527574 21.697822 8 (AU)--O -9.527518 21.705345 9 (AG)--O -9.470979 21.704213 10 (BU)--O -9.470960 21.706699 11 (BU)--O -7.285546 20.529863 12 (BG)--O -7.285531 20.532900 13 (AU)--O -7.284666 20.537373 14 (AG)--O -7.284659 20.540015 15 (BU)--O -7.281237 20.542522 16 (BG)--O -7.281206 20.547699 17 (BU)--O -7.230597 20.535283 18 (AG)--O -7.230595 20.535500 19 (BG)--O -7.225935 20.546426 20 (AU)--O -7.225932 20.546831 21 (BU)--O -7.225721 20.544105 22 (AG)--O -7.225713 20.545561 23 (AG)--O -4.251315 10.834692 24 (BU)--O -4.251299 10.838067 25 (BG)--O -2.805302 9.814143 26 (AU)--O -2.805301 9.814069 27 (AG)--O -2.804513 9.805533 28 (BU)--O -2.804481 9.805799 29 (AG)--O -2.802803 9.804089 30 (BU)--O -2.802793 9.805585 31 (AG)--O -0.910686 2.878637 32 (AU)--O -0.887785 3.150180 33 (BU)--O -0.837270 3.022731 34 (AG)--O -0.835530 3.070285 35 (BU)--O -0.780317 0.524506 36 (AG)--O -0.779307 0.532376 37 (BU)--O -0.511242 1.854230 38 (AG)--O -0.508481 2.054056 39 (BG)--O -0.463949 2.082282 40 (BU)--O -0.433521 1.941582 41 (AG)--O -0.429975 1.975723 42 (AU)--O -0.412382 2.468842 43 (BU)--O -0.408928 2.056181 44 (BG)--O -0.401427 2.255239 45 (AG)--O -0.388599 1.284548 46 (BU)--O -0.371795 1.568522 47 (AU)--O -0.356630 2.125190 48 (AG)--O -0.352714 1.983096 49 (BU)--O -0.349315 2.055962 50 (BG)--O -0.348233 2.295426 51 (AU)--O -0.325843 0.731665 52 (BG)--O -0.320536 0.794606 53 (AG)--O -0.320365 0.850342 54 (BU)--O -0.318455 0.900413 55 (AG)--V -0.063848 1.935151 56 (BU)--V -0.047689 2.318747 57 (AU)--V -0.032068 1.323844 58 (BU)--V 0.014095 1.011551 59 (AG)--V 0.019754 1.489537 60 (BG)--V 0.028053 1.484357 61 (BU)--V 0.030379 1.265937 62 (AG)--V 0.050523 1.090227 63 (AG)--V 0.084324 1.049371 64 (BG)--V 0.115443 1.120790 65 (BU)--V 0.132448 1.262560 66 (AU)--V 0.146189 1.227105 67 (BU)--V 0.151830 1.472471 68 (AG)--V 0.169608 1.451363 69 (AG)--V 0.183242 1.456007 70 (BU)--V 0.196135 0.994680 71 (AG)--V 0.279010 1.479819 72 (BU)--V 0.329441 1.758118 73 (BG)--V 0.330174 2.238493 74 (AG)--V 0.332464 1.668651 75 (AU)--V 0.336741 1.487677 76 (AG)--V 0.351947 1.518564 77 (BU)--V 0.372581 1.272014 78 (BG)--V 0.374226 1.341026 79 (AU)--V 0.378307 2.008430 80 (AG)--V 0.412334 2.011127 81 (BU)--V 0.433746 1.718733 82 (BG)--V 0.441357 1.611911 83 (AU)--V 0.474243 2.240894 84 (BU)--V 0.478741 2.156005 85 (AG)--V 0.493687 2.500913 86 (AG)--V 0.525200 1.691365 87 (AU)--V 0.532679 2.205970 88 (BG)--V 0.533137 2.741474 89 (BU)--V 0.535841 1.855495 90 (BU)--V 0.543429 2.415840 91 (AU)--V 0.552005 2.535691 92 (BG)--V 0.553797 2.901322 93 (BG)--V 0.588505 1.640579 94 (AG)--V 0.617922 2.013492 95 (AU)--V 0.619396 2.106368 96 (BU)--V 0.634744 3.020299 97 (BU)--V 0.639532 2.279912 98 (AG)--V 0.645684 2.180104 99 (BU)--V 0.646790 1.888056 100 (AG)--V 0.670434 3.288239 101 (BU)--V 0.688794 2.780915 102 (AG)--V 0.743225 2.605643 103 (AU)--V 0.798332 2.667770 104 (BG)--V 0.805411 2.650491 105 (AU)--V 0.818512 2.694580 106 (AG)--V 0.844570 2.686159 107 (AG)--V 0.846837 2.637766 108 (BU)--V 0.848055 2.657049 109 (AU)--V 0.854992 2.642693 110 (BG)--V 0.856535 2.640619 111 (BU)--V 0.867362 2.667389 112 (AG)--V 0.898134 2.660192 113 (BG)--V 0.950947 2.669279 114 (AU)--V 0.954668 2.688926 115 (AG)--V 0.968947 2.734214 116 (BU)--V 0.979913 2.694605 117 (BU)--V 1.051597 3.076394 118 (AG)--V 1.065672 3.292084 119 (AU)--V 1.092020 2.864107 120 (BG)--V 1.144664 2.931235 121 (AG)--V 1.255226 3.174380 122 (BU)--V 1.258444 3.167988 123 (BU)--V 19.297640 4.376298 124 (AG)--V 19.409919 4.380300 Total kinetic energy from orbitals= 2.329924543224D+03 Exact polarizability: 118.823 -9.494 117.599 0.000 0.000 78.171 Approx polarizability: 171.684 -13.510 143.203 0.000 0.000 111.060 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: trans Br freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60922 2 Al 1 S Cor( 2S) 1.99944 -4.77038 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18500 5 Al 1 px Cor( 2p) 1.99996 -2.79910 6 Al 1 px Val( 3p) 0.35502 -0.00060 7 Al 1 px Ryd( 4p) 0.00947 0.22875 8 Al 1 py Cor( 2p) 1.99992 -2.80164 9 Al 1 py Val( 3p) 0.32235 -0.04334 10 Al 1 py Ryd( 4p) 0.00577 0.18242 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06806 13 Al 1 pz Ryd( 4p) 0.00415 0.14225 14 Al 1 dxy Ryd( 3d) 0.01432 0.50969 15 Al 1 dxz Ryd( 3d) 0.00822 0.40553 16 Al 1 dyz Ryd( 3d) 0.01119 0.50174 17 Al 1 dx2y2 Ryd( 3d) 0.01518 0.46990 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46661 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77038 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18500 23 Al 2 px Cor( 2p) 1.99996 -2.79910 24 Al 2 px Val( 3p) 0.35502 -0.00060 25 Al 2 px Ryd( 4p) 0.00947 0.22875 26 Al 2 py Cor( 2p) 1.99992 -2.80164 27 Al 2 py Val( 3p) 0.32235 -0.04334 28 Al 2 py Ryd( 4p) 0.00577 0.18242 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 0.14225 32 Al 2 dxy Ryd( 3d) 0.01432 0.50969 33 Al 2 dxz Ryd( 3d) 0.00822 0.40553 34 Al 2 dyz Ryd( 3d) 0.01119 0.50174 35 Al 2 dx2y2 Ryd( 3d) 0.01518 0.46990 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46661 37 Cl 3 S Cor( 1S) 2.00000 -100.72240 38 Cl 3 S Cor( 2S) 1.99979 -10.05679 39 Cl 3 S Val( 3S) 1.86629 -1.13332 40 Cl 3 S Ryd( 4S) 0.00065 0.70259 41 Cl 3 px Cor( 2p) 1.99999 -7.27667 42 Cl 3 px Val( 3p) 1.95176 -0.39691 43 Cl 3 px Ryd( 4p) 0.00011 0.51184 44 Cl 3 py Cor( 2p) 1.99994 -7.28057 45 Cl 3 py Val( 3p) 1.76405 -0.41550 46 Cl 3 py Ryd( 4p) 0.00017 0.64056 47 Cl 3 pz Cor( 2p) 1.99997 -7.27991 48 Cl 3 pz Val( 3p) 1.84076 -0.42394 49 Cl 3 pz Ryd( 4p) 0.00024 0.52240 50 Cl 3 dxy Ryd( 3d) 0.00028 0.80966 51 Cl 3 dxz Ryd( 3d) 0.00120 0.80845 52 Cl 3 dyz Ryd( 3d) 0.00347 0.96158 53 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86047 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72240 56 Cl 4 S Cor( 2S) 1.99979 -10.05679 57 Cl 4 S Val( 3S) 1.86629 -1.13332 58 Cl 4 S Ryd( 4S) 0.00065 0.70259 59 Cl 4 px Cor( 2p) 1.99999 -7.27667 60 Cl 4 px Val( 3p) 1.95176 -0.39691 61 Cl 4 px Ryd( 4p) 0.00011 0.51184 62 Cl 4 py Cor( 2p) 1.99994 -7.28057 63 Cl 4 py Val( 3p) 1.76405 -0.41550 64 Cl 4 py Ryd( 4p) 0.00017 0.64056 65 Cl 4 pz Cor( 2p) 1.99997 -7.27991 66 Cl 4 pz Val( 3p) 1.84076 -0.42394 67 Cl 4 pz Ryd( 4p) 0.00024 0.52240 68 Cl 4 dxy Ryd( 3d) 0.00028 0.80966 69 Cl 4 dxz Ryd( 3d) 0.00120 0.80845 70 Cl 4 dyz Ryd( 3d) 0.00347 0.96158 71 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86047 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87472 74 Cl 5 S Cor( 2S) 1.99977 -9.78039 75 Cl 5 S Val( 3S) 1.88588 -1.09760 76 Cl 5 S Ryd( 4S) 0.00018 0.68559 77 Cl 5 px Cor( 2p) 1.99995 -7.22522 78 Cl 5 px Val( 3p) 1.78601 -0.36853 79 Cl 5 px Ryd( 4p) 0.00113 0.49296 80 Cl 5 py Cor( 2p) 1.99997 -7.22288 81 Cl 5 py Val( 3p) 1.88519 -0.34926 82 Cl 5 py Ryd( 4p) 0.00044 0.55284 83 Cl 5 pz Cor( 2p) 1.99999 -7.22206 84 Cl 5 pz Val( 3p) 1.92295 -0.34330 85 Cl 5 pz Ryd( 4p) 0.00035 0.50876 86 Cl 5 dxy Ryd( 3d) 0.00221 0.97731 87 Cl 5 dxz Ryd( 3d) 0.00098 0.87873 88 Cl 5 dyz Ryd( 3d) 0.00032 0.85918 89 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92656 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90601 91 Cl 6 S Cor( 1S) 2.00000 -100.87472 92 Cl 6 S Cor( 2S) 1.99977 -9.78039 93 Cl 6 S Val( 3S) 1.88588 -1.09760 94 Cl 6 S Ryd( 4S) 0.00018 0.68559 95 Cl 6 px Cor( 2p) 1.99995 -7.22522 96 Cl 6 px Val( 3p) 1.78601 -0.36853 97 Cl 6 px Ryd( 4p) 0.00113 0.49296 98 Cl 6 py Cor( 2p) 1.99997 -7.22288 99 Cl 6 py Val( 3p) 1.88519 -0.34926 100 Cl 6 py Ryd( 4p) 0.00044 0.55284 101 Cl 6 pz Cor( 2p) 1.99999 -7.22206 102 Cl 6 pz Val( 3p) 1.92295 -0.34330 103 Cl 6 pz Ryd( 4p) 0.00035 0.50876 104 Cl 6 dxy Ryd( 3d) 0.00221 0.97731 105 Cl 6 dxz Ryd( 3d) 0.00098 0.87873 106 Cl 6 dyz Ryd( 3d) 0.00032 0.85918 107 Cl 6 dx2y2 Ryd( 3d) 0.00169 0.92656 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90601 109 Br 7 S Val( 4S) 1.89090 -0.71013 110 Br 7 S Ryd( 5S) 0.00002 19.04881 111 Br 7 px Val( 4p) 1.72697 -0.32594 112 Br 7 px Ryd( 5p) 0.00086 0.56932 113 Br 7 py Val( 4p) 1.85862 -0.31550 114 Br 7 py Ryd( 5p) 0.00036 0.60700 115 Br 7 pz Val( 4p) 1.91942 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55456 117 Br 8 S Val( 4S) 1.89090 -0.71013 118 Br 8 S Ryd( 5S) 0.00002 19.04881 119 Br 8 px Val( 4p) 1.72697 -0.32594 120 Br 8 px Ryd( 5p) 0.00086 0.56932 121 Br 8 py Val( 4p) 1.85862 -0.31550 122 Br 8 py Ryd( 5p) 0.00036 0.60700 123 Br 8 pz Val( 4p) 1.91942 -0.31196 124 Br 8 pz Ryd( 5p) 0.00023 0.55456 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31632 9.99924 1.60993 0.07451 11.68368 Al 2 1.31632 9.99924 1.60993 0.07451 11.68368 Cl 3 -0.43109 9.99969 7.42286 0.00854 17.43109 Cl 4 -0.43109 9.99969 7.42286 0.00854 17.43109 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 7 -0.39738 28.00000 7.39590 0.00147 35.39738 Br 8 -0.39738 28.00000 7.39590 0.00147 35.39738 ======================================================================= * 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 ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.51) Br 8 [core]4S( 1.89)4p( 5.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96700 1.03300 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 46.96982 ( 97.854% of 48) ================== ============================ Total Lewis 162.96700 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84697 ( 0.516% of 164) Rydberg non-Lewis 0.18603 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03300 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96823) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 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 3 s( 22.76%)p 3.39( 77.10%)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 2. (1.96823) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 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 4 s( 22.76%)p 3.39( 77.10%)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 3. (1.97671) BD ( 1)Al 1 -Cl 6 ( 17.32%) 0.4162*Al 1 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 -0.4293 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 4. (1.96928) BD ( 1)Al 1 -Br 7 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7639 0.0226 -0.4465 -0.0105 0.0000 0.0000 5. (1.96823) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 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 3 s( 22.76%)p 3.39( 77.10%)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 6. (1.96823) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 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 4 s( 22.76%)p 3.39( 77.10%)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 7. (1.97671) BD ( 1)Al 2 -Cl 5 ( 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 -0.4293 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 8. (1.96928) BD ( 1)Al 2 -Br 8 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0826 0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7639 0.0226 -0.4465 -0.0105 0.0000 0.0000 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99943) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99943) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 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)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99995) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.48%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 40. (1.95287) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.83( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7381 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 42. (1.95287) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 43. (1.98351) LP ( 1)Cl 5 s( 70.99%)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 44. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.4809 0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 45. (1.92442) LP ( 3)Cl 5 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 46. (1.98351) LP ( 1)Cl 6 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 47. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.4809 -0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 48. (1.92442) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0218 -0.0122 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4136 -0.0017 0.2144 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.4950 -0.0043 0.8686 -0.0077 0.0000 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4136 0.0017 -0.2144 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.4950 0.0043 -0.8686 0.0077 0.0000 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.39%)d99.99( 79.48%) 0.0000 0.0000 0.0298 0.0216 0.0000 -0.0073 0.0364 0.0000 0.1988 -0.4037 0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 -0.8416 0.2898 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3869 0.0000 0.0307 0.8947 0.0000 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0161 0.0000 -0.1750 0.5794 0.0000 -0.0073 0.0091 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0577 -0.0283 58. (0.00828) RY*( 4)Al 1 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 59. (0.00520) RY*( 5)Al 1 s( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 0.0394 0.7305 0.0000 -0.0049 -0.3362 0.0000 0.0000 0.0000 -0.5347 0.0000 0.0000 0.1953 0.0915 60. (0.00311) RY*( 6)Al 1 s( 4.60%)p10.42( 47.89%)d10.33( 47.52%) 0.0000 0.0000 0.0173 0.2137 0.0000 -0.0166 -0.3336 0.0000 0.0017 -0.6061 0.0000 0.0000 0.0000 0.2261 0.0000 0.0000 0.4562 0.4647 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1055 0.3927 0.0000 0.0000 62. (0.00187) RY*( 8)Al 1 s( 8.17%)p 3.05( 24.89%)d 8.20( 66.94%) 0.0000 0.0000 -0.0222 0.2849 0.0000 -0.0032 -0.1160 0.0000 -0.0559 -0.4820 0.0000 0.0000 0.0000 0.0583 0.0000 0.0000 -0.0574 -0.8141 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0072 0.0000 0.0340 0.3496 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0949 0.1213 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.39%)d99.99( 79.48%) 0.0000 0.0000 0.0298 0.0216 0.0000 0.0073 -0.0364 0.0000 -0.1988 0.4037 0.0000 0.0000 0.0000 0.0494 0.0000 0.0000 -0.8416 0.2898 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.85%)d 4.04( 80.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3869 0.0000 0.0307 0.8947 0.0000 0.0000 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.64%)d99.99( 63.33%) 0.0000 0.0000 -0.0014 0.0161 0.0000 0.1750 -0.5794 0.0000 0.0073 -0.0091 0.0000 0.0000 0.0000 0.7932 0.0000 0.0000 0.0577 -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( 1.93%)p33.56( 64.82%)d17.21( 33.25%) 0.0000 0.0000 0.0071 0.1388 0.0000 -0.0394 -0.7305 0.0000 0.0049 0.3362 0.0000 0.0000 0.0000 -0.5347 0.0000 0.0000 0.1953 0.0915 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.42( 47.89%)d10.33( 47.52%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0166 0.3336 0.0000 -0.0017 0.6061 0.0000 0.0000 0.0000 0.2261 0.0000 0.0000 0.4562 0.4647 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1055 -0.3927 0.0000 0.0000 71. (0.00187) RY*( 8)Al 2 s( 8.17%)p 3.05( 24.89%)d 8.20( 66.94%) 0.0000 0.0000 -0.0222 0.2849 0.0000 0.0032 0.1160 0.0000 0.0559 0.4820 0.0000 0.0000 0.0000 0.0583 0.0000 0.0000 -0.0574 -0.8141 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.36%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0072 0.0000 -0.0340 -0.3496 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0949 0.1213 73. (0.00039) RY*( 1)Cl 3 s( 0.34%)p26.74( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2990 -0.1196 0.0000 0.0000 -0.4448 -0.8334 74. (0.00035) RY*( 2)Cl 3 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 -0.3842 0.4004 0.0000 0.0000 0.0884 0.0901 75. (0.00026) RY*( 3)Cl 3 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0133 0.0000 0.0419 -0.3051 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9500 0.0000 0.0000 76. (0.00026) RY*( 4)Cl 3 s( 10.66%)p 0.32( 3.39%)d 8.06( 85.95%) 0.0000 0.0000 0.0003 0.3266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1840 -0.9067 0.0000 0.0000 0.1019 0.1643 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.48%)d 1.11( 52.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0351 0.0000 -0.0076 -0.6879 0.0000 0.0000 0.0000 0.0000 0.7009 -0.1841 0.0000 0.0000 78. (0.00014) RY*( 6)Cl 3 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 -0.0394 0.0000 0.0000 -0.6844 0.1769 79. (0.00014) RY*( 7)Cl 3 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 0.1095 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 0.7091 0.2476 0.0000 0.0000 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.88%)d 6.45( 55.52%) 82. (0.00039) RY*( 1)Cl 4 s( 0.34%)p26.74( 8.99%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2990 -0.1196 0.0000 0.0000 -0.4448 -0.8334 83. (0.00035) RY*( 2)Cl 4 s( 67.60%)p 0.22( 14.77%)d 0.26( 17.63%) 0.0000 0.0000 0.0005 0.8222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.3842 0.4004 0.0000 0.0000 0.0884 0.0901 84. (0.00026) RY*( 3)Cl 4 s( 0.00%)p 1.00( 9.51%)d 9.52( 90.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.0000 -0.0419 0.3051 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9500 0.0000 0.0000 85. (0.00026) RY*( 4)Cl 4 s( 10.66%)p 0.32( 3.39%)d 8.06( 85.95%) 0.0000 0.0000 0.0003 0.3266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1840 -0.9067 0.0000 0.0000 0.1019 0.1643 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.48%)d 1.11( 52.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0351 0.0000 0.0076 0.6879 0.0000 0.0000 0.0000 0.0000 0.7009 -0.1841 0.0000 0.0000 87. (0.00014) RY*( 6)Cl 4 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 -0.0394 0.0000 0.0000 -0.6844 0.1769 88. (0.00014) RY*( 7)Cl 4 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 0.1095 0.0000 0.0103 0.6508 0.0000 0.0000 0.0000 0.0000 -0.7091 -0.2476 0.0000 0.0000 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.88%)d 6.45( 55.52%) 91. (0.00027) RY*( 1)Cl 5 s( 60.58%)p 0.15( 9.09%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7783 0.0000 0.0129 0.1275 0.0000 -0.0109 0.2728 0.0000 0.0000 0.0000 0.3331 0.0000 0.0000 -0.4246 0.1096 92. (0.00015) RY*( 2)Cl 5 s( 7.94%)p 2.80( 22.23%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2817 0.0000 -0.0290 -0.2296 0.0000 -0.0064 0.4107 0.0000 0.0000 0.0000 0.1526 0.0000 0.0000 0.7362 -0.3647 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.01%)d 1.17( 53.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6782 0.0000 -0.6507 -0.3413 0.0000 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.18%)p50.39( 59.32%)d33.56( 39.51%) 0.0000 0.0000 0.0100 0.1080 0.0000 0.0266 0.7104 0.0000 0.0292 0.2949 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2407 0.2277 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.17%)d 0.99( 49.83%) 96. (0.00004) RY*( 6)Cl 5 s( 7.18%)p10.01( 71.91%)d 2.91( 20.90%) 97. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 98. (0.00001) RY*( 8)Cl 5 s( 19.44%)p 1.26( 24.46%)d 2.89( 56.10%) 99. (0.00001) RY*( 9)Cl 5 s( 3.70%)p 3.58( 13.22%)d22.46( 83.08%) 100. (0.00027) RY*( 1)Cl 6 s( 60.58%)p 0.15( 9.09%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7783 0.0000 -0.0129 -0.1275 0.0000 0.0109 -0.2728 0.0000 0.0000 0.0000 0.3331 0.0000 0.0000 -0.4246 0.1096 101. (0.00015) RY*( 2)Cl 6 s( 7.94%)p 2.80( 22.23%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2817 0.0000 0.0290 0.2296 0.0000 0.0064 -0.4107 0.0000 0.0000 0.0000 0.1526 0.0000 0.0000 0.7362 -0.3647 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.01%)d 1.17( 53.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6782 0.0000 0.6507 0.3413 0.0000 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.18%)p50.39( 59.32%)d33.56( 39.51%) 0.0000 0.0000 0.0100 0.1080 0.0000 -0.0266 -0.7104 0.0000 -0.0292 -0.2949 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2407 0.2277 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.17%)d 0.99( 49.83%) 105. (0.00004) RY*( 6)Cl 6 s( 7.18%)p10.01( 71.91%)d 2.91( 20.90%) 106. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 107. (0.00001) RY*( 8)Cl 6 s( 19.44%)p 1.26( 24.46%)d 2.89( 56.10%) 108. (0.00001) RY*( 9)Cl 6 s( 3.70%)p 3.58( 13.22%)d22.46( 83.08%) 109. (0.00007) RY*( 1)Br 7 s( 13.29%)p 6.53( 86.71%) 110. (0.00005) RY*( 2)Br 7 s( 2.66%)p36.63( 97.34%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.07%)p 0.19( 15.93%) 113. (0.00007) RY*( 1)Br 8 s( 13.29%)p 6.53( 86.71%) 114. (0.00005) RY*( 2)Br 8 s( 2.66%)p36.63( 97.34%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.07%)p 0.19( 15.93%) 117. (0.13486) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 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%) -0.3473*Cl 3 s( 22.76%)p 3.39( 77.10%)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 118. (0.13486) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0000 -0.0053 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%) -0.3473*Cl 4 s( 22.76%)p 3.39( 77.10%)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 119. (0.07896) BD*( 1)Al 1 -Cl 6 ( 82.68%) 0.9093*Al 1 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 -0.4293 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 7 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7639 0.0226 -0.4465 -0.0105 0.0000 0.0000 121. (0.13486) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 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%) -0.3473*Cl 3 s( 22.76%)p 3.39( 77.10%)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 122. (0.13486) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0000 -0.0053 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%) -0.3473*Cl 4 s( 22.76%)p 3.39( 77.10%)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 123. (0.07896) BD*( 1)Al 2 -Cl 5 ( 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 -0.4293 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 124. (0.07480) BD*( 1)Al 2 -Br 8 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0001 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0826 0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7639 0.0226 -0.4465 -0.0105 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 3. BD ( 1)Al 1 -Cl 6 90.0 28.7 90.0 31.4 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 7 90.0 150.2 90.0 147.7 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 90.0 143.1 89.6 8.0 53.8 270.5 8.9 7. BD ( 1)Al 2 -Cl 5 90.0 208.7 90.0 211.4 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 8 90.0 330.2 90.0 327.7 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 0.5 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 0.5 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 208.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 298.8 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 28.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 118.8 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 60.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 240.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 270.0 36.9 269.6 8.0 126.2 90.5 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 270.0 143.1 269.6 8.0 53.8 90.5 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 90.0 36.9 89.6 8.0 126.2 270.5 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 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)Al 1 -Cl 3 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 8 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 6 /120. BD*( 1)Al 1 -Br 7 0.92 0.84 0.025 4. BD ( 1)Al 1 -Br 7 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 7 /119. BD*( 1)Al 1 -Cl 6 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 7 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Br 8 0.92 0.84 0.025 8. BD ( 1)Al 2 -Br 8 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 8 /123. BD*( 1)Al 2 -Cl 5 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.54 10.17 0.066 35. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.00 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 6 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.00 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 6 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 7 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 8 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.92 1.17 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Br 8 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.50 0.73 0.038 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.72 0.72 0.020 44. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.65 4.04 0.047 44. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.07 0.104 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Br 8 7.37 0.45 0.052 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 1.92 0.75 0.034 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.92 1.17 0.029 46. LP ( 1)Cl 6 /120. BD*( 1)Al 1 -Br 7 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.72 0.72 0.020 47. LP ( 2)Cl 6 /109. RY*( 1)Br 7 0.65 4.04 0.047 47. LP ( 2)Cl 6 /112. RY*( 4)Br 7 0.82 16.07 0.104 47. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /120. BD*( 1)Al 1 -Br 7 7.37 0.45 0.052 48. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 1.92 0.75 0.034 48. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 55. RY*( 1)Al 1 0.59 1.01 0.022 49. LP ( 1)Br 7 / 57. RY*( 3)Al 1 1.42 1.00 0.034 49. LP ( 1)Br 7 / 59. RY*( 5)Al 1 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.32 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.35 0.106 49. LP ( 1)Br 7 /119. BD*( 1)Al 1 -Cl 6 0.90 0.73 0.023 50. LP ( 2)Br 7 / 55. RY*( 1)Al 1 1.56 0.70 0.030 50. LP ( 2)Br 7 / 60. RY*( 6)Al 1 0.57 0.59 0.017 50. LP ( 2)Br 7 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /119. BD*( 1)Al 1 -Cl 6 6.03 0.42 0.045 51. LP ( 3)Br 7 / 56. RY*( 2)Al 1 0.97 0.70 0.024 51. LP ( 3)Br 7 / 58. RY*( 4)Al 1 1.25 0.71 0.027 51. LP ( 3)Br 7 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 52. LP ( 1)Br 8 / 64. RY*( 1)Al 2 0.59 1.01 0.022 52. LP ( 1)Br 8 / 66. RY*( 3)Al 2 1.42 1.00 0.034 52. LP ( 1)Br 8 / 68. RY*( 5)Al 2 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.32 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.35 0.106 52. LP ( 1)Br 8 /123. BD*( 1)Al 2 -Cl 5 0.90 0.73 0.023 53. LP ( 2)Br 8 / 64. RY*( 1)Al 2 1.56 0.70 0.030 53. LP ( 2)Br 8 / 69. RY*( 6)Al 2 0.57 0.59 0.017 53. LP ( 2)Br 8 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /123. BD*( 1)Al 2 -Cl 5 6.03 0.42 0.045 54. LP ( 3)Br 8 / 65. RY*( 2)Al 2 0.97 0.70 0.024 54. LP ( 3)Br 8 / 67. RY*( 4)Al 2 1.25 0.71 0.027 54. LP ( 3)Br 8 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /122. BD*( 1)Al 2 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.28 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.20 0.37 0.109 117. BD*( 1)Al 1 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 6 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 6 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 7 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 75. RY*( 3)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.28 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.20 0.37 0.109 122. BD*( 1)Al 2 -Cl 4 / 84. RY*( 3)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 5 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96823 -0.67352 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96823 -0.67352 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 6 1.97671 -0.72691 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 7 1.96928 -0.55259 117(g),118(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96823 -0.67352 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96823 -0.67352 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 5 1.97671 -0.72691 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 8 1.96928 -0.55259 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60923 10. CR ( 2)Al 1 1.99943 -4.77078 121(v),122(v) 11. CR ( 3)Al 1 1.99996 -2.79910 12. CR ( 4)Al 1 1.99992 -2.80165 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77078 117(v),118(v) 16. CR ( 3)Al 2 1.99996 -2.79910 17. CR ( 4)Al 2 1.99992 -2.80165 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72243 20. CR ( 2)Cl 3 1.99979 -10.05789 56(v),65(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99999 -7.27669 22. CR ( 4)Cl 3 1.99994 -7.28056 23. CR ( 5)Cl 3 1.99997 -7.27991 24. CR ( 1)Cl 4 2.00000 -100.72243 25. CR ( 2)Cl 4 1.99979 -10.05789 56(v),65(v),55(v),64(v) 26. CR ( 3)Cl 4 1.99999 -7.27669 27. CR ( 4)Cl 4 1.99994 -7.28056 28. CR ( 5)Cl 4 1.99997 -7.27991 29. CR ( 1)Cl 5 2.00000 -100.87475 30. CR ( 2)Cl 5 1.99977 -9.78148 66(v),69(v),64(v) 31. CR ( 3)Cl 5 1.99995 -7.22520 32. CR ( 4)Cl 5 1.99997 -7.22288 33. CR ( 5)Cl 5 1.99999 -7.22206 34. CR ( 1)Cl 6 2.00000 -100.87475 35. CR ( 2)Cl 6 1.99977 -9.78148 57(v),60(v),55(v) 36. CR ( 3)Cl 6 1.99995 -7.22520 37. CR ( 4)Cl 6 1.99997 -7.22288 38. CR ( 5)Cl 6 1.99999 -7.22206 39. LP ( 1)Cl 3 1.98242 -0.80902 56(v),65(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95287 -0.39716 120(v),124(v),119(v),123(v) 41. LP ( 1)Cl 4 1.98242 -0.80902 56(v),65(v),55(v),64(v) 42. LP ( 2)Cl 4 1.95287 -0.39716 120(v),124(v),119(v),123(v) 43. LP ( 1)Cl 5 1.98351 -0.89059 66(v),124(v),69(v),64(v) 44. LP ( 2)Cl 5 1.93152 -0.34145 124(v),121(v),122(v),64(v) 116(r),66(v),113(r) 45. LP ( 3)Cl 5 1.92442 -0.34350 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98351 -0.89059 57(v),120(v),60(v),55(v) 47. LP ( 2)Cl 6 1.93152 -0.34145 120(v),117(v),118(v),55(v) 112(r),57(v),109(r) 48. LP ( 3)Cl 6 1.92442 -0.34350 117(v),118(v),58(v),56(v) 49. LP ( 1)Br 7 1.97997 -0.62594 59(v),57(v),119(v),112(g) 109(g),55(v) 50. LP ( 2)Br 7 1.92815 -0.31077 119(v),117(v),118(v),55(v) 60(v) 51. LP ( 3)Br 7 1.91961 -0.31209 117(v),118(v),58(v),56(v) 52. LP ( 1)Br 8 1.97997 -0.62594 68(v),66(v),123(v),116(g) 113(g),64(v) 53. LP ( 2)Br 8 1.92815 -0.31077 123(v),121(v),122(v),64(v) 69(v) 54. LP ( 3)Br 8 1.91961 -0.31209 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02589 0.38564 56. RY*( 2)Al 1 0.02303 0.39090 57. RY*( 3)Al 1 0.02014 0.37422 58. RY*( 4)Al 1 0.00828 0.40267 59. RY*( 5)Al 1 0.00520 0.34098 60. RY*( 6)Al 1 0.00311 0.28394 61. RY*( 7)Al 1 0.00206 0.20989 62. RY*( 8)Al 1 0.00187 0.36964 63. RY*( 9)Al 1 0.00068 0.19470 64. RY*( 1)Al 2 0.02589 0.38564 65. RY*( 2)Al 2 0.02303 0.39090 66. RY*( 3)Al 2 0.02014 0.37422 67. RY*( 4)Al 2 0.00828 0.40267 68. RY*( 5)Al 2 0.00520 0.34098 69. RY*( 6)Al 2 0.00311 0.28394 70. RY*( 7)Al 2 0.00206 0.20989 71. RY*( 8)Al 2 0.00187 0.36964 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00039 0.75269 74. RY*( 2)Cl 3 0.00035 0.76783 75. RY*( 3)Cl 3 0.00026 1.03308 76. RY*( 4)Cl 3 0.00026 0.80498 77. RY*( 5)Cl 3 0.00018 0.69484 78. RY*( 6)Cl 3 0.00014 0.63288 79. RY*( 7)Cl 3 0.00014 0.67212 80. RY*( 8)Cl 3 0.00005 0.52106 81. RY*( 9)Cl 3 0.00002 0.77071 82. RY*( 1)Cl 4 0.00039 0.75269 83. RY*( 2)Cl 4 0.00035 0.76783 84. RY*( 3)Cl 4 0.00026 1.03308 85. RY*( 4)Cl 4 0.00026 0.80498 86. RY*( 5)Cl 4 0.00018 0.69484 87. RY*( 6)Cl 4 0.00014 0.63288 88. RY*( 7)Cl 4 0.00014 0.67212 89. RY*( 8)Cl 4 0.00005 0.52106 90. RY*( 9)Cl 4 0.00002 0.77071 91. RY*( 1)Cl 5 0.00027 0.79697 92. RY*( 2)Cl 5 0.00015 0.89365 93. RY*( 3)Cl 5 0.00011 0.64779 94. RY*( 4)Cl 5 0.00012 0.57367 95. RY*( 5)Cl 5 0.00007 0.75557 96. RY*( 6)Cl 5 0.00004 0.71864 97. RY*( 7)Cl 5 0.00001 0.84351 98. RY*( 8)Cl 5 0.00001 0.75064 99. RY*( 9)Cl 5 0.00001 0.80511 100. RY*( 1)Cl 6 0.00027 0.79697 101. RY*( 2)Cl 6 0.00015 0.89365 102. RY*( 3)Cl 6 0.00011 0.64779 103. RY*( 4)Cl 6 0.00012 0.57367 104. RY*( 5)Cl 6 0.00007 0.75557 105. RY*( 6)Cl 6 0.00004 0.71864 106. RY*( 7)Cl 6 0.00001 0.84351 107. RY*( 8)Cl 6 0.00001 0.75064 108. RY*( 9)Cl 6 0.00001 0.80511 109. RY*( 1)Br 7 0.00007 3.69527 110. RY*( 2)Br 7 0.00005 0.79815 111. RY*( 3)Br 7 0.00004 0.55470 112. RY*( 4)Br 7 0.00001 15.72866 113. RY*( 1)Br 8 0.00007 3.69527 114. RY*( 2)Br 8 0.00005 0.79815 115. RY*( 3)Br 8 0.00004 0.55470 116. RY*( 4)Br 8 0.00001 15.72866 117. BD*( 1)Al 1 -Cl 3 0.13486 0.02586 121(g),118(g),122(v),56(g) 120(g),119(g),55(g),75(g) 118. BD*( 1)Al 1 -Cl 4 0.13486 0.02586 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),84(g) 119. BD*( 1)Al 1 -Cl 6 0.07896 0.10882 120. BD*( 1)Al 1 -Br 7 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13486 0.02586 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),75(g) 122. BD*( 1)Al 2 -Cl 4 0.13486 0.02586 118(g),121(g),117(v),65(g) 124(g),123(g),64(g),84(g) 123. BD*( 1)Al 2 -Cl 5 0.07896 0.10882 124. BD*( 1)Al 2 -Br 8 0.07480 0.11262 ------------------------------- Total Lewis 162.96700 ( 99.3701%) Valence non-Lewis 0.84697 ( 0.5164%) 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 --- -4.0892 -2.4307 0.0033 0.0037 0.0038 0.9105 Low frequencies --- 17.7328 48.9885 72.9546 Diagonal vibrational polarizability: 74.9623448 98.5623471 41.2805326 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 -- 17.7328 48.9885 72.9546 Red. masses -- 43.7720 46.9521 52.1487 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4810 0.0707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 2 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 3 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 4 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 5 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 6 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 7 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 8 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9573 109.6055 117.1787 Red. masses -- 39.5807 36.5422 34.7002 Frc consts -- 0.2569 0.2586 0.2807 IR Inten -- 0.0000 0.0000 8.6751 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 2 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 3 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 4 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 5 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 6 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 7 35 -0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 8 35 0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 8 9 BU BG BU Frequencies -- 119.6846 157.3857 159.6635 Red. masses -- 37.6900 31.2990 39.3931 Frc consts -- 0.3181 0.4568 0.5917 IR Inten -- 12.7597 0.0000 6.3126 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 4 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 5 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 7 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6713 263.9927 280.1556 Red. masses -- 36.5356 31.0079 37.8796 Frc consts -- 0.7908 1.2732 1.7517 IR Inten -- 0.0000 0.0000 28.7383 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 5 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 6 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 7 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 8 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 13 14 15 AG AU BU Frequencies -- 308.0023 413.3016 421.3859 Red. masses -- 36.4770 29.3577 30.1830 Frc consts -- 2.0388 2.9546 3.1577 IR Inten -- 0.0000 149.0711 438.7402 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 5 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 6 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 7 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.4686 574.1385 578.9545 Red. masses -- 29.6291 29.3886 29.3559 Frc consts -- 3.6854 5.7077 5.7974 IR Inten -- 0.0000 0.0000 316.1344 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 5 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 6 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 7 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 8 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.907167972.460379542.60190 X -0.39865 0.91710 0.00000 Y 0.91710 0.39865 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) 0.02994 0.01086 0.00908 Rotational constants (GHZ): 0.62385 0.22637 0.18912 Zero-point vibrational energy 26313.2 (Joules/Mol) 6.28900 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.51 70.48 104.97 151.01 157.70 (Kelvin) 168.59 172.20 226.44 229.72 275.77 379.83 403.08 443.15 594.65 606.28 661.07 826.06 832.99 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033492 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.761 119.974 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.132 Vibration 1 0.593 1.986 6.873 Vibration 2 0.595 1.978 4.858 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254135D+16 15.405065 35.471473 Total V=0 0.103498D+21 20.014931 46.086083 Vib (Bot) 0.369219D+01 0.567284 1.306220 Vib (Bot) 1 0.116824D+02 1.067532 2.458083 Vib (Bot) 2 0.422024D+01 0.625337 1.439892 Vib (Bot) 3 0.282585D+01 0.451149 1.038808 Vib (Bot) 4 0.195343D+01 0.290797 0.669585 Vib (Bot) 5 0.186878D+01 0.271559 0.625288 Vib (Bot) 6 0.174511D+01 0.241823 0.556817 Vib (Bot) 7 0.170759D+01 0.232384 0.535084 Vib (Bot) 8 0.128555D+01 0.109088 0.251185 Vib (Bot) 9 0.126633D+01 0.102546 0.236122 Vib (Bot) 10 0.104355D+01 0.018512 0.042627 Vib (Bot) 11 0.734293D+00 -0.134131 -0.308847 Vib (Bot) 12 0.686212D+00 -0.163542 -0.376569 Vib (Bot) 13 0.614643D+00 -0.211377 -0.486713 Vib (Bot) 14 0.427011D+00 -0.369561 -0.850946 Vib (Bot) 15 0.416253D+00 -0.380642 -0.876461 Vib (Bot) 16 0.370347D+00 -0.431391 -0.993315 Vib (Bot) 17 0.266966D+00 -0.573543 -1.320632 Vib (Bot) 18 0.263478D+00 -0.579256 -1.333786 Vib (V=0) 0.150366D+06 5.177150 11.920829 Vib (V=0) 1 0.121931D+02 1.086114 2.500869 Vib (V=0) 2 0.474976D+01 0.676671 1.558093 Vib (V=0) 3 0.336974D+01 0.527597 1.214836 Vib (V=0) 4 0.251640D+01 0.400780 0.922830 Vib (V=0) 5 0.243452D+01 0.386413 0.889748 Vib (V=0) 6 0.231533D+01 0.364612 0.839550 Vib (V=0) 7 0.227929D+01 0.357799 0.823863 Vib (V=0) 8 0.187936D+01 0.274010 0.630931 Vib (V=0) 9 0.186147D+01 0.269855 0.621364 Vib (V=0) 10 0.165715D+01 0.219361 0.505098 Vib (V=0) 11 0.138836D+01 0.142503 0.328124 Vib (V=0) 12 0.134905D+01 0.130028 0.299401 Vib (V=0) 13 0.129233D+01 0.111373 0.256447 Vib (V=0) 14 0.115752D+01 0.063530 0.146283 Vib (V=0) 15 0.115059D+01 0.060920 0.140274 Vib (V=0) 16 0.112222D+01 0.050078 0.115308 Vib (V=0) 17 0.106681D+01 0.028086 0.064671 Vib (V=0) 18 0.106517D+01 0.027420 0.063137 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265530D+07 6.424113 14.792067 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000016815 0.000038158 0.000000000 2 13 -0.000016815 -0.000038158 0.000000000 3 17 0.000000000 0.000000000 -0.000022752 4 17 0.000000000 0.000000000 0.000022752 5 17 0.000003466 0.000012040 0.000000000 6 17 -0.000003466 -0.000012040 0.000000000 7 35 0.000000879 -0.000005709 0.000000000 8 35 -0.000000879 0.000005709 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038158 RMS 0.000014279 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 0.01698 0.01727 Eigenvalues --- 0.01923 0.02246 0.02991 0.03871 0.05387 Eigenvalues --- 0.08366 0.11764 0.13776 0.19271 0.23301 Eigenvalues --- 0.26935 0.38043 0.38856 Angle between quadratic step and forces= 42.23 degrees. ClnCor: largest displacement from symmetrization is 6.33D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.29D-26 for atom 3. TrRot= 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00002 0.00000 0.00019 0.00020 0.00020 Y1 3.06635 0.00004 0.00000 0.00042 0.00042 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00002 0.00000 -0.00019 -0.00020 -0.00020 Y2 -3.06635 -0.00004 0.00000 -0.00042 -0.00042 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07518 -0.00002 0.00000 -0.00035 -0.00035 3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07518 0.00002 0.00000 0.00035 0.00035 -3.07483 X5 -3.46944 0.00000 0.00000 -0.00021 -0.00023 -3.46966 Y5 -4.96876 0.00001 0.00000 -0.00020 -0.00019 -4.96894 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.46944 0.00000 0.00000 0.00021 0.00023 3.46966 Y6 4.96876 -0.00001 0.00000 0.00020 0.00019 4.96894 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -3.73084 0.00000 0.00000 -0.00013 -0.00011 -3.73094 Y7 5.20113 -0.00001 0.00000 -0.00016 -0.00014 5.20099 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73084 0.00000 0.00000 0.00013 0.00011 3.73094 Y8 -5.20113 0.00001 0.00000 0.00016 0.00014 -5.20099 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-2.536279D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-011|Freq|RB3LYP|Gen|Al2Br2Cl4|AV4217|16 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||trans Br freq||0,1|Al,0.,1.622644,0.|Al,0.,-1.622644,0.| Cl,0.,0.,1.627316|Cl,0.,0.,-1.627316|Cl,-1.835946,-2.629352,0.|Cl,1.83 5946,2.629352,0.|Br,-1.974274,2.752321,0.|Br,1.974274,-2.752321,0.||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.475e-009|RMS F=1.428e-005|ZeroPoint=0.0100222|Thermal=0.0225677|Dipole=0.,0.,0.|Dip oleDeriv=1.8905102,-0.0234468,0.,-0.0699428,2.2739536,0.,0.,0.,1.30372 27,1.8905102,-0.0234468,0.,-0.0699428,2.2739536,0.,0.,0.,1.3037227,-0. 3137266,0.0343846,0.,0.071402,-1.1512818,0.,0.,0.,-0.7021591,-0.313726 6,0.0343846,0.,0.071402,-1.1512818,0.,0.,0.,-0.7021591,-0.8457404,-0.3 143538,0.,-0.2240569,-0.5846127,0.,0.,0.,-0.3121719,-0.8457404,-0.3143 538,0.,-0.2240569,-0.5846127,0.,0.,0.,-0.3121719,-0.7310431,0.303416,0 .,0.2225977,-0.5380592,0.,0.,0.,-0.2893917,-0.7310431,0.303416,0.,0.22 25977,-0.5380592,0.,0.,0.,-0.2893917|Polar=118.8233642,-9.4937407,117. 5991338,-0.0000002,0.,78.1708034|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]| NImag=0||0.23868522,0.01220789,0.15625778,0.,0.,0.07919720,0.00561691, 0.00014573,0.,0.23868522,0.00014573,-0.02304392,0.,0.01220789,0.156257 78,0.,0.,0.03628354,0.,0.,0.07919720,-0.00936919,0.00024658,-0.0000971 4,-0.00936919,0.00024658,0.00009714,0.01672141,0.00018520,-0.02973629, 0.01434669,0.00018520,-0.02973629,-0.01434669,0.00047256,0.07018741,0. 00003131,0.02452370,-0.04490094,-0.00003131,-0.02452370,-0.04490094,0. ,0.,0.10656912,-0.00936919,0.00024658,0.00009714,-0.00936919,0.0002465 8,-0.00009714,0.00387229,-0.00001625,0.,0.01672141,0.00018520,-0.02973 629,-0.01434669,0.00018520,-0.02973629,0.01434669,-0.00001625,0.007744 97,0.,0.00047256,0.07018741,-0.00003131,-0.02452370,-0.04490094,0.0000 3131,0.02452370,-0.04490094,0.,0.,-0.02065368,0.,0.,0.10656912,-0.0015 4248,0.00260008,0.,-0.12588426,-0.06113909,0.,-0.00046276,-0.00404803, -0.00077166,-0.00046276,-0.00404803,0.00077166,0.13452203,-0.00000760, 0.00315755,0.,-0.06234967,-0.04352914,0.,-0.00438314,-0.00485536,-0.00 237601,-0.00438314,-0.00485536,0.00237601,0.06920641,0.04928199,0.,0., -0.00461097,0.,0.,-0.00907247,-0.00290076,-0.00540172,0.00102719,0.002 90076,0.00540171,0.00102719,0.,0.,0.00795002,-0.12588426,-0.06113909,0 .,-0.00154248,0.00260008,0.,-0.00046276,-0.00404803,0.00077166,-0.0004 6276,-0.00404803,-0.00077166,-0.00004239,-0.00056285,0.,0.13452203,-0. 06234967,-0.04352914,0.,-0.00000760,0.00315755,0.,-0.00438314,-0.00485 536,0.00237601,-0.00438314,-0.00485536,-0.00237601,-0.00056285,-0.0006 6216,0.,0.06920641,0.04928199,0.,0.,-0.00907247,0.,0.,-0.00461097,0.00 290076,0.00540172,0.00102719,-0.00290076,-0.00540171,0.00102719,0.,0., 0.00068795,0.,0.,0.00795002,-0.09688327,0.04812646,0.,-0.00125375,-0.0 0243422,0.,-0.00046490,0.00363468,-0.00060528,-0.00046490,0.00363468,0 .00060528,0.00093081,0.00048887,0.,-0.00705819,0.00199110,0.,0.1053126 3,0.04962600,-0.03610690,0.,0.00000724,0.00273721,0.,0.00390840,-0.004 37454,0.00200667,0.00390840,-0.00437454,-0.00200667,-0.00044687,-0.000 58775,0.,-0.00156161,0.00205024,0.,-0.05590444,0.04118245,0.,0.,-0.008 00183,0.,0.,-0.00399358,-0.00258037,0.00483352,0.00091603,0.00258037,- 0.00483352,0.00091603,0.,0.,0.00047790,0.,0.,0.00251317,0.,0.,0.006636 63,-0.00125375,-0.00243422,0.,-0.09688327,0.04812646,0.,-0.00046490,0. 00363468,0.00060528,-0.00046490,0.00363468,-0.00060528,-0.00705819,0.0 0199110,0.,0.00093081,0.00048887,0.,-0.00011841,0.00046288,0.,0.105312 63,0.00000724,0.00273721,0.,0.04962600,-0.03610690,0.,0.00390840,-0.00 437454,-0.00200667,0.00390840,-0.00437454,0.00200667,-0.00156161,0.002 05024,0.,-0.00044687,-0.00058775,0.,0.00046288,-0.00052617,0.,-0.05590 444,0.04118245,0.,0.,-0.00399358,0.,0.,-0.00800183,0.00258037,-0.00483 352,0.00091603,-0.00258037,0.00483352,0.00091603,0.,0.,0.00251317,0.,0 .,0.00047790,0.,0.,0.00053565,0.,0.,0.00663663||-0.00001682,-0.0000381 6,0.,0.00001682,0.00003816,0.,0.,0.,0.00002275,0.,0.,-0.00002275,-0.00 000347,-0.00001204,0.,0.00000347,0.00001204,0.,-0.00000088,0.00000571, 0.,0.00000088,-0.00000571,0.|||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:10:45 2019.