Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9048. 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 10-May-2019 ****************************************** %chk=H:\2nd Year lab\Project\TRANsC2h_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read, ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- trans freq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.62732 Cl 0. 0. -1.62732 Cl 1.83588 2.62956 0. Cl -1.83588 -2.62956 0. Br -1.97419 2.75261 0. Br 1.97419 -2.75261 0. Al 0. 1.62279 0. Al 0. -1.62279 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 17 0 0.000000 0.000000 1.627315 2 17 0 0.000000 0.000000 -1.627315 3 17 0 1.835877 2.629561 0.000000 4 17 0 -1.835877 -2.629561 0.000000 5 35 0 -1.974188 2.752608 0.000000 6 35 0 1.974188 -2.752608 0.000000 7 13 0 0.000000 1.622794 0.000000 8 13 0 0.000000 -1.622794 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254630 0.000000 3 Cl 3.596274 3.596274 0.000000 4 Cl 3.596274 3.596274 6.414058 0.000000 5 Br 3.757981 3.757981 3.812051 5.383946 0.000000 6 Br 3.757981 3.757981 5.383946 3.812051 6.774738 7 Al 2.298176 2.298176 2.093806 4.631735 2.274620 8 Al 2.298176 2.298176 4.631735 2.093806 4.800163 6 7 8 6 Br 0.000000 7 Al 4.800163 0.000000 8 Al 2.274620 3.245588 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627315 2 17 0 0.000000 0.000000 -1.627315 3 17 0 1.835877 2.629561 0.000000 4 17 0 -1.835877 -2.629561 0.000000 5 35 0 -1.974188 2.752608 0.000000 6 35 0 1.974188 -2.752608 0.000000 7 13 0 0.000000 1.622794 0.000000 8 13 0 0.000000 -1.622794 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238750 0.2263402 0.1891047 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 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 823.9357190577 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628813 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= 1.07D+01 8.64D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.46D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.51D-02 2.43D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 6.62D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.48D-07 1.27D-04. 10 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.38D-10 4.02D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.55D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 4.29D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. 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0.00136 123 5D+2 0.00030 0.00097 0.00051 0.00747 0.00000 124 5D-2 0.00089 0.00294 0.01321 0.00013 0.00000 86 87 88 89 90 86 4PX 0.30458 87 4PY 0.00000 0.42310 88 4PZ 0.00000 0.00000 0.50416 89 7 Al 1S 0.00000 0.00000 0.00000 2.13084 90 2S 0.00000 0.00000 0.00000 -0.13203 2.20079 91 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 3S 0.00000 -0.00002 0.00000 0.00014 -0.04506 95 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 96 3PY 0.00004 -0.00013 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 0.00003 0.00000 0.00000 98 4S 0.00083 -0.00169 0.00000 -0.00002 0.00008 99 4PX 0.00001 0.00036 0.00000 0.00000 0.00000 100 4PY 0.00094 -0.00289 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.00008 0.00000 0.00000 102 5D 0 -0.00001 -0.00002 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 -0.00001 0.00000 0.00000 0.00000 106 5D-2 0.00000 -0.00002 0.00000 0.00000 0.00000 107 8 Al 1S 0.00016 0.00005 0.00000 0.00000 0.00000 108 2S -0.00625 -0.00232 0.00000 0.00000 0.00000 109 2PX -0.00242 -0.00168 0.00000 0.00000 0.00000 110 2PY -0.00157 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 -0.00059 0.00000 0.00000 112 3S 0.06536 0.01803 0.00000 0.00000 0.00002 113 3PX 0.03653 0.03490 0.00000 0.00000 0.00000 114 3PY 0.03108 0.00038 0.00000 0.00000 0.00003 115 3PZ 0.00000 0.00000 0.02074 0.00000 0.00000 116 4S -0.01549 0.00896 0.00000 0.00000 0.00004 117 4PX -0.00214 0.00448 0.00000 0.00000 0.00000 118 4PY 0.00963 0.02357 0.00000 0.00000 0.00014 119 4PZ 0.00000 0.00000 0.02625 0.00000 0.00000 120 5D 0 0.00136 0.00063 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00810 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00274 0.00000 0.00000 123 5D+2 -0.00003 0.00960 0.00000 0.00000 0.00000 124 5D-2 0.00912 0.00008 0.00000 0.00000 0.00000 91 92 93 94 95 91 2PX 2.01013 92 2PY 0.00000 1.99935 93 2PZ 0.00000 0.00000 1.99271 94 3S 0.00000 0.00000 0.00000 0.57552 95 3PX -0.00958 0.00000 0.00000 0.00000 0.27497 96 3PY 0.00000 -0.00222 0.00000 0.00000 0.00000 97 3PZ 0.00000 0.00000 0.00207 0.00000 0.00000 98 4S 0.00000 0.00000 0.00000 -0.02867 0.00000 99 4PX -0.00018 0.00000 0.00000 0.00000 -0.01926 100 4PY 0.00000 -0.00137 0.00000 0.00000 0.00000 101 4PZ 0.00000 0.00000 -0.00122 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00002 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 -0.00127 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 114 3PY 0.00000 -0.00007 0.00000 0.00034 0.00000 115 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 116 4S 0.00000 0.00020 0.00000 0.00318 0.00000 117 4PX -0.00001 0.00000 0.00000 0.00000 0.00197 118 4PY 0.00000 0.00015 0.00000 0.00335 0.00000 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00040 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 -0.00001 0.00000 0.00026 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00014 96 97 98 99 100 96 3PY 0.19573 97 3PZ 0.00000 0.13690 98 4S 0.00000 0.00000 0.04274 99 4PX 0.00000 0.00000 0.00000 0.01562 100 4PY 0.01088 0.00000 0.00000 0.00000 0.05068 101 4PZ 0.00000 0.00999 0.00000 0.00000 0.00000 102 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00003 0.00000 0.00004 0.00000 0.00014 109 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 110 2PY -0.00007 0.00000 0.00020 0.00000 0.00015 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S 0.00034 0.00000 0.00318 0.00000 0.00335 113 3PX 0.00000 0.00000 0.00000 0.00197 0.00000 114 3PY 0.00525 0.00000 -0.00626 0.00000 -0.00404 115 3PZ 0.00000 -0.00098 0.00000 0.00000 0.00000 116 4S -0.00626 0.00000 -0.01261 0.00000 -0.01493 117 4PX 0.00000 0.00000 0.00000 0.00038 0.00000 118 4PY -0.00404 0.00000 -0.01493 0.00000 -0.00946 119 4PZ 0.00000 -0.00040 0.00000 0.00000 0.00000 120 5D 0 0.00086 0.00000 0.00005 0.00000 -0.00009 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 -0.00024 0.00000 0.00000 0.00000 123 5D+2 0.00131 0.00000 0.00021 0.00000 0.00017 124 5D-2 0.00000 0.00000 0.00000 0.00013 0.00000 101 102 103 104 105 101 4PZ 0.02011 102 5D 0 0.00000 0.00891 103 5D+1 0.00000 0.00000 0.01112 104 5D-1 0.00000 0.00000 0.00000 0.01643 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.02040 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00040 0.00000 0.00000 0.00026 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00086 0.00000 0.00000 0.00131 115 3PZ -0.00040 0.00000 0.00000 -0.00024 0.00000 116 4S 0.00000 0.00005 0.00000 0.00000 0.00021 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 -0.00009 0.00000 0.00000 0.00017 119 4PZ 0.00061 0.00000 0.00000 -0.00020 0.00000 120 5D 0 0.00000 -0.00008 0.00000 0.00000 0.00012 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 -0.00020 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00012 0.00000 0.00000 0.00032 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.02103 107 8 Al 1S 0.00000 2.13084 108 2S 0.00000 -0.13203 2.20079 109 2PX 0.00000 0.00000 0.00000 2.01013 110 2PY 0.00000 0.00000 0.00000 0.00000 1.99935 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00014 -0.04506 0.00000 0.00000 113 3PX 0.00014 0.00000 0.00000 -0.00958 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00222 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 -0.00002 0.00008 0.00000 0.00000 117 4PX 0.00013 0.00000 0.00000 -0.00018 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.00137 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00009 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99271 112 3S 0.00000 0.57552 113 3PX 0.00000 0.00000 0.27497 114 3PY 0.00000 0.00000 0.00000 0.19573 115 3PZ 0.00207 0.00000 0.00000 0.00000 0.13690 116 4S 0.00000 -0.02867 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 -0.01926 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.01088 0.00000 119 4PZ -0.00122 0.00000 0.00000 0.00000 0.00999 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.04274 117 4PX 0.00000 0.01562 118 4PY 0.00000 0.00000 0.05068 119 4PZ 0.00000 0.00000 0.00000 0.02011 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00891 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.01112 122 5D-1 0.00000 0.01643 123 5D+2 0.00000 0.00000 0.02040 124 5D-2 0.00000 0.00000 0.00000 0.02103 Gross orbital populations: 1 1 1 Cl 1S 1.99964 2 2S 1.99720 3 2PX 1.99194 4 2PY 1.99001 5 2PZ 1.99077 6 3S 1.41453 7 3PX 1.30682 8 3PY 1.16863 9 3PZ 1.20444 10 4S 0.52861 11 4PX 0.62373 12 4PY 0.44904 13 4PZ 0.47997 14 5D 0 0.00321 15 5D+1 0.00168 16 5D-1 0.00714 17 5D+2 0.00099 18 5D-2 0.00073 19 2 Cl 1S 1.99964 20 2S 1.99720 21 2PX 1.99194 22 2PY 1.99001 23 2PZ 1.99077 24 3S 1.41453 25 3PX 1.30682 26 3PY 1.16863 27 3PZ 1.20444 28 4S 0.52861 29 4PX 0.62373 30 4PY 0.44904 31 4PZ 0.47997 32 5D 0 0.00321 33 5D+1 0.00168 34 5D-1 0.00714 35 5D+2 0.00099 36 5D-2 0.00073 37 3 Cl 1S 1.99965 38 2S 1.99704 39 2PX 1.99034 40 2PY 1.99117 41 2PZ 1.99163 42 3S 1.40947 43 3PX 1.15072 44 3PY 1.23365 45 3PZ 1.25879 46 4S 0.52489 47 4PX 0.43326 48 4PY 0.55681 49 4PZ 0.63513 50 5D 0 0.00176 51 5D+1 0.00158 52 5D-1 0.00057 53 5D+2 0.00306 54 5D-2 0.00443 55 4 Cl 1S 1.99965 56 2S 1.99704 57 2PX 1.99034 58 2PY 1.99117 59 2PZ 1.99163 60 3S 1.40947 61 3PX 1.15072 62 3PY 1.23365 63 3PZ 1.25879 64 4S 0.52489 65 4PX 0.43326 66 4PY 0.55681 67 4PZ 0.63513 68 5D 0 0.00176 69 5D+1 0.00158 70 5D-1 0.00057 71 5D+2 0.00306 72 5D-2 0.00443 73 5 Br 1S 0.48107 74 2S 1.47917 75 3PX 0.86285 76 3PY 0.93834 77 3PZ 0.96786 78 4PX 0.67941 79 4PY 0.82349 80 4PZ 0.91757 81 6 Br 1S 0.48107 82 2S 1.47917 83 3PX 0.86285 84 3PY 0.93834 85 3PZ 0.96786 86 4PX 0.67941 87 4PY 0.82349 88 4PZ 0.91757 89 7 Al 1S 1.99969 90 2S 1.99530 91 2PX 1.98840 92 2PY 1.98722 93 2PZ 1.98714 94 3S 0.83721 95 3PX 0.52311 96 3PY 0.42342 97 3PZ 0.33155 98 4S -0.06843 99 4PX 0.01138 100 4PY 0.08751 101 4PZ 0.06871 102 5D 0 0.04076 103 5D+1 0.04665 104 5D-1 0.07782 105 5D+2 0.08286 106 5D-2 0.08688 107 8 Al 1S 1.99969 108 2S 1.99530 109 2PX 1.98840 110 2PY 1.98722 111 2PZ 1.98714 112 3S 0.83721 113 3PX 0.52311 114 3PY 0.42342 115 3PZ 0.33155 116 4S -0.06843 117 4PX 0.01138 118 4PY 0.08751 119 4PZ 0.06871 120 5D 0 0.04076 121 5D+1 0.04665 122 5D-1 0.07782 123 5D+2 0.08286 124 5D-2 0.08688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883814 -0.050034 -0.018510 -0.018510 -0.017987 -0.017987 2 Cl -0.050034 16.883814 -0.018510 -0.018510 -0.017987 -0.017987 3 Cl -0.018510 -0.018510 16.823073 -0.000003 -0.017341 0.000002 4 Cl -0.018510 -0.018510 -0.000003 16.823073 0.000002 -0.017341 5 Br -0.017987 -0.017987 -0.017341 0.000002 6.756410 -0.000003 6 Br -0.017987 -0.017987 0.000002 -0.017341 -0.000003 6.756410 7 Al 0.199152 0.199152 0.419887 -0.004643 0.448372 -0.001697 8 Al 0.199152 0.199152 -0.004643 0.419887 -0.001697 0.448372 7 8 1 Cl 0.199152 0.199152 2 Cl 0.199152 0.199152 3 Cl 0.419887 -0.004643 4 Cl -0.004643 0.419887 5 Br 0.448372 -0.001697 6 Br -0.001697 0.448372 7 Al 11.291109 -0.044144 8 Al -0.044144 11.291109 Mulliken charges: 1 1 Cl -0.159087 2 Cl -0.159087 3 Cl -0.183956 4 Cl -0.183956 5 Br -0.149768 6 Br -0.149768 7 Al 0.492812 8 Al 0.492812 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159087 2 Cl -0.159087 3 Cl -0.183956 4 Cl -0.183956 5 Br -0.149768 6 Br -0.149768 7 Al 0.492812 8 Al 0.492812 APT charges: 1 1 Cl -0.722438 2 Cl -0.722438 3 Cl -0.580841 4 Cl -0.580841 5 Br -0.519498 6 Br -0.519498 7 Al 1.822776 8 Al 1.822776 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722438 2 Cl -0.722438 3 Cl -0.580841 4 Cl -0.580841 5 Br -0.519498 6 Br -0.519498 7 Al 1.822776 8 Al 1.822776 Electronic spatial extent (au): = 2637.1189 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= -114.6700 YY= -116.8726 ZZ= -102.9060 XY= 0.5829 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1871 YY= -5.3898 ZZ= 8.5769 XY= 0.5829 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= -1362.3490 YYYY= -3096.2666 ZZZZ= -521.3935 XXXY= 130.7396 XXXZ= 0.0000 YYYX= 137.6159 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6361 XXZZ= -322.2818 YYZZ= -572.5457 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7150 N-N= 8.239357190577D+02 E-N=-7.231299153475D+03 KE= 2.329924285689D+03 Symmetry AG KE= 1.006872179471D+03 Symmetry BG KE= 1.577373295902D+02 Symmetry AU KE= 4.362805113401D+02 Symmetry BU KE= 7.290342652869D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.591835 137.057720 2 (AU)--O -101.591814 137.060765 3 (AG)--O -101.537217 137.060070 4 (BU)--O -101.537211 137.061017 5 (AG)--O -56.163479 79.221813 6 (BU)--O -56.163461 79.224135 7 (AG)--O -9.527563 21.697826 8 (AU)--O -9.527507 21.705347 9 (AG)--O -9.470983 21.704214 10 (BU)--O -9.470964 21.706699 11 (BU)--O -7.285536 20.529865 12 (BG)--O -7.285521 20.532902 13 (AU)--O -7.284655 20.537377 14 (AG)--O -7.284648 20.540018 15 (BU)--O -7.281227 20.542524 16 (BG)--O -7.281196 20.547701 17 (BU)--O -7.230601 20.535282 18 (AG)--O -7.230599 20.535499 19 (BG)--O -7.225938 20.546426 20 (AU)--O -7.225936 20.546831 21 (BU)--O -7.225725 20.544104 22 (AG)--O -7.225717 20.545561 23 (AG)--O -4.251318 10.834693 24 (BU)--O -4.251302 10.838070 25 (BG)--O -2.805305 9.814147 26 (AU)--O -2.805304 9.814074 27 (AG)--O -2.804515 9.805533 28 (BU)--O -2.804483 9.805803 29 (AG)--O -2.802806 9.804092 30 (BU)--O -2.802796 9.805587 31 (AG)--O -0.910664 2.878656 32 (AU)--O -0.887765 3.150186 33 (BU)--O -0.837276 3.022730 34 (AG)--O -0.835536 3.070279 35 (BU)--O -0.780318 0.524513 36 (AG)--O -0.779309 0.532379 37 (BU)--O -0.511231 1.854149 38 (AG)--O -0.508459 2.053970 39 (BG)--O -0.463931 2.082238 40 (BU)--O -0.433506 1.941632 41 (AG)--O -0.429980 1.975758 42 (AU)--O -0.412359 2.468814 43 (BU)--O -0.408932 2.056059 44 (BG)--O -0.401412 2.255246 45 (AG)--O -0.388601 1.284582 46 (BU)--O -0.371797 1.568629 47 (AU)--O -0.356635 2.125178 48 (AG)--O -0.352718 1.983062 49 (BU)--O -0.349319 2.055885 50 (BG)--O -0.348239 2.295404 51 (AU)--O -0.325844 0.731685 52 (BG)--O -0.320539 0.794601 53 (AG)--O -0.320366 0.850364 54 (BU)--O -0.318456 0.900450 55 (AG)--V -0.063863 1.935250 56 (BU)--V -0.047706 2.318733 57 (AU)--V -0.032079 1.323866 58 (BU)--V 0.014100 1.011527 59 (AG)--V 0.019766 1.489262 60 (BG)--V 0.028041 1.484469 61 (BU)--V 0.030374 1.265840 62 (AG)--V 0.050508 1.090243 63 (AG)--V 0.084321 1.049292 64 (BG)--V 0.115451 1.120646 65 (BU)--V 0.132445 1.262628 66 (AU)--V 0.146185 1.227027 67 (BU)--V 0.151839 1.472557 68 (AG)--V 0.169617 1.451390 69 (AG)--V 0.183245 1.456042 70 (BU)--V 0.196133 0.994670 71 (AG)--V 0.279037 1.480058 72 (BU)--V 0.329441 1.758178 73 (BG)--V 0.330173 2.238393 74 (AG)--V 0.332465 1.668566 75 (AU)--V 0.336754 1.487676 76 (AG)--V 0.351956 1.518391 77 (BU)--V 0.372579 1.271971 78 (BG)--V 0.374238 1.341075 79 (AU)--V 0.378314 2.008528 80 (AG)--V 0.412345 2.011331 81 (BU)--V 0.433717 1.718455 82 (BG)--V 0.441373 1.611968 83 (AU)--V 0.474237 2.240982 84 (BU)--V 0.478758 2.156005 85 (AG)--V 0.493683 2.500835 86 (AG)--V 0.525200 1.691332 87 (AU)--V 0.532648 2.205495 88 (BG)--V 0.533130 2.741545 89 (BU)--V 0.535854 1.854533 90 (BU)--V 0.543442 2.416871 91 (AU)--V 0.552031 2.535995 92 (BG)--V 0.553775 2.900859 93 (BG)--V 0.588517 1.640951 94 (AG)--V 0.617935 2.013489 95 (AU)--V 0.619385 2.106209 96 (BU)--V 0.634731 3.022072 97 (BU)--V 0.639518 2.278445 98 (AG)--V 0.645685 2.179733 99 (BU)--V 0.646803 1.887929 100 (AG)--V 0.670408 3.288532 101 (BU)--V 0.688780 2.780772 102 (AG)--V 0.743222 2.605720 103 (AU)--V 0.798346 2.667725 104 (BG)--V 0.805413 2.650485 105 (AU)--V 0.818521 2.694612 106 (AG)--V 0.844572 2.686079 107 (AG)--V 0.846832 2.637836 108 (BU)--V 0.848051 2.657045 109 (AU)--V 0.854987 2.642692 110 (BG)--V 0.856528 2.640613 111 (BU)--V 0.867354 2.667375 112 (AG)--V 0.898114 2.660160 113 (BG)--V 0.950947 2.669292 114 (AU)--V 0.954664 2.688929 115 (AG)--V 0.968937 2.734219 116 (BU)--V 0.979913 2.694603 117 (BU)--V 1.051583 3.076350 118 (AG)--V 1.065624 3.292028 119 (AU)--V 1.091983 2.864099 120 (BG)--V 1.144612 2.931118 121 (AG)--V 1.255234 3.174403 122 (BU)--V 1.258447 3.168012 123 (BU)--V 19.297508 4.376288 124 (AG)--V 19.409815 4.380290 Total kinetic energy from orbitals= 2.329924285689D+03 Exact polarizability: 118.819 -9.496 117.612 0.000 0.000 78.171 Approx polarizability: 171.675 -13.514 143.219 0.000 0.000 111.059 ******************************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 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 Cl 1 S Cor( 1S) 2.00000 -100.72231 2 Cl 1 S Cor( 2S) 1.99979 -10.05687 3 Cl 1 S Val( 3S) 1.86631 -1.13330 4 Cl 1 S Ryd( 4S) 0.00066 0.70258 5 Cl 1 px Cor( 2p) 1.99999 -7.27666 6 Cl 1 px Val( 3p) 1.95177 -0.39689 7 Cl 1 px Ryd( 4p) 0.00011 0.51184 8 Cl 1 py Cor( 2p) 1.99994 -7.28056 9 Cl 1 py Val( 3p) 1.76405 -0.41549 10 Cl 1 py Ryd( 4p) 0.00017 0.64057 11 Cl 1 pz Cor( 2p) 1.99997 -7.27990 12 Cl 1 pz Val( 3p) 1.84078 -0.42392 13 Cl 1 pz Ryd( 4p) 0.00024 0.52242 14 Cl 1 dxy Ryd( 3d) 0.00028 0.80967 15 Cl 1 dxz Ryd( 3d) 0.00120 0.80845 16 Cl 1 dyz Ryd( 3d) 0.00347 0.96154 17 Cl 1 dx2y2 Ryd( 3d) 0.00048 0.86047 18 Cl 1 dz2 Ryd( 3d) 0.00193 0.83364 19 Cl 2 S Cor( 1S) 2.00000 -100.72231 20 Cl 2 S Cor( 2S) 1.99979 -10.05687 21 Cl 2 S Val( 3S) 1.86631 -1.13330 22 Cl 2 S Ryd( 4S) 0.00066 0.70258 23 Cl 2 px Cor( 2p) 1.99999 -7.27666 24 Cl 2 px Val( 3p) 1.95177 -0.39689 25 Cl 2 px Ryd( 4p) 0.00011 0.51184 26 Cl 2 py Cor( 2p) 1.99994 -7.28056 27 Cl 2 py Val( 3p) 1.76405 -0.41549 28 Cl 2 py Ryd( 4p) 0.00017 0.64057 29 Cl 2 pz Cor( 2p) 1.99997 -7.27990 30 Cl 2 pz Val( 3p) 1.84078 -0.42392 31 Cl 2 pz Ryd( 4p) 0.00024 0.52242 32 Cl 2 dxy Ryd( 3d) 0.00028 0.80967 33 Cl 2 dxz Ryd( 3d) 0.00120 0.80845 34 Cl 2 dyz Ryd( 3d) 0.00347 0.96154 35 Cl 2 dx2y2 Ryd( 3d) 0.00048 0.86047 36 Cl 2 dz2 Ryd( 3d) 0.00193 0.83364 37 Cl 3 S Cor( 1S) 2.00000 -100.87471 38 Cl 3 S Cor( 2S) 1.99977 -9.78039 39 Cl 3 S Val( 3S) 1.88588 -1.09761 40 Cl 3 S Ryd( 4S) 0.00018 0.68558 41 Cl 3 px Cor( 2p) 1.99995 -7.22523 42 Cl 3 px Val( 3p) 1.78603 -0.36853 43 Cl 3 px Ryd( 4p) 0.00113 0.49296 44 Cl 3 py Cor( 2p) 1.99997 -7.22288 45 Cl 3 py Val( 3p) 1.88518 -0.34927 46 Cl 3 py Ryd( 4p) 0.00044 0.55284 47 Cl 3 pz Cor( 2p) 1.99999 -7.22207 48 Cl 3 pz Val( 3p) 1.92294 -0.34330 49 Cl 3 pz Ryd( 4p) 0.00035 0.50876 50 Cl 3 dxy Ryd( 3d) 0.00221 0.97733 51 Cl 3 dxz Ryd( 3d) 0.00098 0.87873 52 Cl 3 dyz Ryd( 3d) 0.00032 0.85918 53 Cl 3 dx2y2 Ryd( 3d) 0.00169 0.92656 54 Cl 3 dz2 Ryd( 3d) 0.00084 0.90601 55 Cl 4 S Cor( 1S) 2.00000 -100.87471 56 Cl 4 S Cor( 2S) 1.99977 -9.78039 57 Cl 4 S Val( 3S) 1.88588 -1.09761 58 Cl 4 S Ryd( 4S) 0.00018 0.68558 59 Cl 4 px Cor( 2p) 1.99995 -7.22523 60 Cl 4 px Val( 3p) 1.78603 -0.36853 61 Cl 4 px Ryd( 4p) 0.00113 0.49296 62 Cl 4 py Cor( 2p) 1.99997 -7.22288 63 Cl 4 py Val( 3p) 1.88518 -0.34927 64 Cl 4 py Ryd( 4p) 0.00044 0.55284 65 Cl 4 pz Cor( 2p) 1.99999 -7.22207 66 Cl 4 pz Val( 3p) 1.92294 -0.34330 67 Cl 4 pz Ryd( 4p) 0.00035 0.50876 68 Cl 4 dxy Ryd( 3d) 0.00221 0.97733 69 Cl 4 dxz Ryd( 3d) 0.00098 0.87873 70 Cl 4 dyz Ryd( 3d) 0.00032 0.85918 71 Cl 4 dx2y2 Ryd( 3d) 0.00169 0.92656 72 Cl 4 dz2 Ryd( 3d) 0.00084 0.90601 73 Br 5 S Val( 4S) 1.89090 -0.71013 74 Br 5 S Ryd( 5S) 0.00002 19.04871 75 Br 5 px Val( 4p) 1.72700 -0.32594 76 Br 5 px Ryd( 5p) 0.00086 0.56932 77 Br 5 py Val( 4p) 1.85859 -0.31550 78 Br 5 py Ryd( 5p) 0.00036 0.60700 79 Br 5 pz Val( 4p) 1.91941 -0.31196 80 Br 5 pz Ryd( 5p) 0.00023 0.55456 81 Br 6 S Val( 4S) 1.89090 -0.71013 82 Br 6 S Ryd( 5S) 0.00002 19.04871 83 Br 6 px Val( 4p) 1.72700 -0.32594 84 Br 6 px Ryd( 5p) 0.00086 0.56932 85 Br 6 py Val( 4p) 1.85859 -0.31550 86 Br 6 py Ryd( 5p) 0.00036 0.60700 87 Br 6 pz Val( 4p) 1.91941 -0.31196 88 Br 6 pz Ryd( 5p) 0.00023 0.55456 89 Al 7 S Cor( 1S) 2.00000 -55.60927 90 Al 7 S Cor( 2S) 1.99944 -4.77034 91 Al 7 S Val( 3S) 0.63385 -0.22835 92 Al 7 S Ryd( 4S) 0.00112 0.18498 93 Al 7 px Cor( 2p) 1.99996 -2.79910 94 Al 7 px Val( 3p) 0.35499 -0.00061 95 Al 7 px Ryd( 4p) 0.00947 0.22873 96 Al 7 py Cor( 2p) 1.99992 -2.80164 97 Al 7 py Val( 3p) 0.32234 -0.04333 98 Al 7 py Ryd( 4p) 0.00577 0.18243 99 Al 7 pz Cor( 2p) 1.99992 -2.80336 100 Al 7 pz Val( 3p) 0.29872 -0.06807 101 Al 7 pz Ryd( 4p) 0.00415 0.14225 102 Al 7 dxy Ryd( 3d) 0.01432 0.50971 103 Al 7 dxz Ryd( 3d) 0.00822 0.40553 104 Al 7 dyz Ryd( 3d) 0.01119 0.50172 105 Al 7 dx2y2 Ryd( 3d) 0.01518 0.46988 106 Al 7 dz2 Ryd( 3d) 0.00509 0.46661 107 Al 8 S Cor( 1S) 2.00000 -55.60927 108 Al 8 S Cor( 2S) 1.99944 -4.77034 109 Al 8 S Val( 3S) 0.63385 -0.22835 110 Al 8 S Ryd( 4S) 0.00112 0.18498 111 Al 8 px Cor( 2p) 1.99996 -2.79910 112 Al 8 px Val( 3p) 0.35499 -0.00061 113 Al 8 px Ryd( 4p) 0.00947 0.22873 114 Al 8 py Cor( 2p) 1.99992 -2.80164 115 Al 8 py Val( 3p) 0.32234 -0.04333 116 Al 8 py Ryd( 4p) 0.00577 0.18243 117 Al 8 pz Cor( 2p) 1.99992 -2.80336 118 Al 8 pz Val( 3p) 0.29872 -0.06807 119 Al 8 pz Ryd( 4p) 0.00415 0.14225 120 Al 8 dxy Ryd( 3d) 0.01432 0.50971 121 Al 8 dxz Ryd( 3d) 0.00822 0.40553 122 Al 8 dyz Ryd( 3d) 0.01119 0.50172 123 Al 8 dx2y2 Ryd( 3d) 0.01518 0.46988 124 Al 8 dz2 Ryd( 3d) 0.00509 0.46661 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.43113 9.99969 7.42291 0.00853 17.43113 Cl 2 -0.43113 9.99969 7.42291 0.00853 17.43113 Cl 3 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 4 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 5 -0.39738 28.00000 7.39590 0.00147 35.39738 Br 6 -0.39738 28.00000 7.39590 0.00147 35.39738 Al 7 1.31636 9.99924 1.60990 0.07451 11.68364 Al 8 1.31636 9.99924 1.60990 0.07451 11.68364 ======================================================================= * Total * 0.00000 115.99721 47.81748 0.18531 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81748 ( 99.6198% of 48) Natural Minimal Basis 163.81469 ( 99.8870% of 164) Natural Rydberg Basis 0.18531 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 2 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 5 [core]4S( 1.89)4p( 5.51) Br 6 [core]4S( 1.89)4p( 5.51) Al 7 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 8 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.96700 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 46.96981 ( 97.854% of 48) ================== ============================ Total Lewis 162.96700 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84699 ( 0.516% of 164) Rydberg non-Lewis 0.18601 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03300 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Cl 1 -Al 7 ( 87.94%) 0.9378*Cl 1 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 ( 12.06%) 0.3472*Al 7 s( 20.14%)p 3.81( 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 -0.0874 0.0447 2. (1.96824) BD ( 1)Cl 1 -Al 8 ( 87.94%) 0.9378*Cl 1 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 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 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 0.0874 -0.0447 3. (1.96824) BD ( 1)Cl 2 -Al 7 ( 87.94%) 0.9378*Cl 2 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 ( 12.06%) 0.3472*Al 7 s( 20.14%)p 3.81( 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 -0.0874 0.0447 4. (1.96824) BD ( 1)Cl 2 -Al 8 ( 87.94%) 0.9378*Cl 2 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 ( 12.06%) 0.3472*Al 8 s( 20.14%)p 3.81( 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 0.0874 -0.0447 5. (1.97670) BD ( 1)Cl 3 -Al 7 ( 82.68%) 0.9093*Cl 3 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 ( 17.32%) 0.4162*Al 7 s( 29.95%)p 2.25( 67.41%)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 6. (1.97670) BD ( 1)Cl 4 -Al 8 ( 82.68%) 0.9093*Cl 4 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 ( 17.32%) 0.4162*Al 8 s( 29.95%)p 2.25( 67.41%)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 7. (1.96928) BD ( 1)Br 5 -Al 7 ( 78.90%) 0.8882*Br 5 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 ( 21.10%) 0.4594*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 8. (1.96928) BD ( 1)Br 6 -Al 8 ( 78.90%) 0.8882*Br 6 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7638 0.0226 -0.4466 -0.0105 0.0000 0.0000 ( 21.10%) 0.4594*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 0.0000 -0.6928 -0.0516 0.0001 0.4410 0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0826 0.0674 9. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) CR ( 2)Cl 1 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 11. (1.99999) CR ( 3)Cl 1 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 12. (1.99994) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 5)Cl 1 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 14. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99979) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99994) CR ( 4)Cl 2 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 18. (1.99997) CR ( 5)Cl 2 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 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 3 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 22. (1.99997) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Al 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99943) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 31. (1.99996) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99992) CR ( 4)Al 7 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 33. (1.99991) CR ( 5)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 34. (2.00000) CR ( 1)Al 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99943) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 36. (1.99996) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99992) CR ( 4)Al 8 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 38. (1.99991) CR ( 5)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 1 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 0.6744 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 40. (1.95288) LP ( 2)Cl 1 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 2 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 -0.6744 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 42. (1.95288) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 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. (1.98350) LP ( 1)Cl 3 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 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 3 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.4809 -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. (1.92441) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.98350) LP ( 1)Cl 4 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 47. (1.93152) LP ( 2)Cl 4 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. (1.92441) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0218 0.0122 0.0000 0.0000 49. (1.97997) LP ( 1)Br 5 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 -0.4137 -0.0017 0.2143 0.0009 0.0000 0.0000 50. (1.92815) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0211 0.0003 0.4951 -0.0043 0.8686 -0.0077 0.0000 0.0000 51. (1.91960) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 6 s( 78.29%)p 0.28( 21.71%) 0.8848 -0.0005 0.4137 0.0017 -0.2143 -0.0009 0.0000 0.0000 53. (1.92815) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0211 0.0003 -0.4951 0.0043 -0.8686 0.0077 0.0000 0.0000 54. (1.91960) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 55. (0.00039) RY*( 1)Cl 1 s( 0.34%)p26.52( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2989 -0.1195 0.0000 0.0000 -0.4448 -0.8334 56. (0.00035) RY*( 2)Cl 1 s( 67.61%)p 0.22( 14.77%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 -0.3842 0.4001 0.0000 0.0000 0.0885 0.0904 57. (0.00026) RY*( 3)Cl 1 s( 0.00%)p 1.00( 9.53%)d 9.50( 90.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0133 0.0000 0.0419 -0.3055 0.0000 0.0000 0.0000 0.0000 -0.0500 0.9499 0.0000 0.0000 58. (0.00026) RY*( 4)Cl 1 s( 10.64%)p 0.32( 3.39%)d 8.08( 85.97%) 0.0000 0.0000 0.0003 0.3262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 -0.1839 -0.9068 0.0000 0.0000 0.1018 0.1642 59. (0.00018) RY*( 5)Cl 1 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 -0.0354 0.0000 -0.0076 -0.6879 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1845 0.0000 0.0000 60. (0.00014) RY*( 6)Cl 1 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 0.1770 61. (0.00014) RY*( 7)Cl 1 s( 0.00%)p 1.00( 43.57%)d 1.30( 56.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6507 0.0000 0.0000 0.0000 0.0000 0.7092 0.2477 0.0000 0.0000 62. (0.00005) RY*( 8)Cl 1 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 63. (0.00002) RY*( 9)Cl 1 s( 8.61%)p 4.17( 35.89%)d 6.45( 55.51%) 64. (0.00039) RY*( 1)Cl 2 s( 0.34%)p26.52( 8.98%)d99.99( 90.68%) 0.0000 0.0000 -0.0006 0.0582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2989 -0.1195 0.0000 0.0000 -0.4448 -0.8334 65. (0.00035) RY*( 2)Cl 2 s( 67.61%)p 0.22( 14.77%)d 0.26( 17.61%) 0.0000 0.0000 0.0005 0.8223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3842 0.4001 0.0000 0.0000 0.0885 0.0904 66. (0.00026) RY*( 3)Cl 2 s( 0.00%)p 1.00( 9.53%)d 9.50( 90.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0133 0.0000 -0.0419 0.3055 0.0000 0.0000 0.0000 0.0000 -0.0500 0.9499 0.0000 0.0000 67. (0.00026) RY*( 4)Cl 2 s( 10.64%)p 0.32( 3.39%)d 8.08( 85.97%) 0.0000 0.0000 0.0003 0.3262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 0.1839 -0.9068 0.0000 0.0000 0.1018 0.1642 68. (0.00018) RY*( 5)Cl 2 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 0.0354 0.0000 0.0076 0.6879 0.0000 0.0000 0.0000 0.0000 0.7008 -0.1845 0.0000 0.0000 69. (0.00014) RY*( 6)Cl 2 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 0.1770 70. (0.00014) RY*( 7)Cl 2 s( 0.00%)p 1.00( 43.57%)d 1.30( 56.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1093 0.0000 0.0103 0.6507 0.0000 0.0000 0.0000 0.0000 -0.7092 -0.2477 0.0000 0.0000 71. (0.00005) RY*( 8)Cl 2 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 72. (0.00002) RY*( 9)Cl 2 s( 8.61%)p 4.17( 35.89%)d 6.45( 55.51%) 73. (0.00027) RY*( 1)Cl 3 s( 60.56%)p 0.15( 9.10%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7782 0.0000 -0.0129 -0.1276 0.0000 0.0109 -0.2729 0.0000 0.0000 0.0000 0.3330 0.0000 0.0000 -0.4248 0.1097 74. (0.00015) RY*( 2)Cl 3 s( 7.95%)p 2.80( 22.24%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2819 0.0000 0.0290 0.2298 0.0000 0.0064 -0.4107 0.0000 0.0000 0.0000 0.1528 0.0000 0.0000 0.7360 -0.3647 75. (0.00011) RY*( 3)Cl 3 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 0.3412 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 1.18%)p50.35( 59.30%)d33.56( 39.52%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7103 0.0000 -0.0292 -0.2950 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2410 0.2277 77. (0.00007) RY*( 5)Cl 3 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 78. (0.00004) RY*( 6)Cl 3 s( 7.19%)p10.00( 71.91%)d 2.91( 20.90%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 80. (0.00001) RY*( 8)Cl 3 s( 19.44%)p 1.26( 24.47%)d 2.89( 56.10%) 81. (0.00001) RY*( 9)Cl 3 s( 3.70%)p 3.57( 13.23%)d22.45( 83.07%) 82. (0.00027) RY*( 1)Cl 4 s( 60.56%)p 0.15( 9.10%)d 0.50( 30.33%) 0.0000 0.0000 0.0013 0.7782 0.0000 0.0129 0.1276 0.0000 -0.0109 0.2729 0.0000 0.0000 0.0000 0.3330 0.0000 0.0000 -0.4248 0.1097 83. (0.00015) RY*( 2)Cl 4 s( 7.95%)p 2.80( 22.24%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0290 -0.2298 0.0000 -0.0064 0.4107 0.0000 0.0000 0.0000 0.1528 0.0000 0.0000 0.7360 -0.3647 84. (0.00011) RY*( 3)Cl 4 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 -0.3412 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 1.18%)p50.35( 59.30%)d33.56( 39.52%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7103 0.0000 0.0292 0.2950 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2410 0.2277 86. (0.00007) RY*( 5)Cl 4 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 87. (0.00004) RY*( 6)Cl 4 s( 7.19%)p10.00( 71.91%)d 2.91( 20.90%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 3.88%)d24.79( 96.12%) 89. (0.00001) RY*( 8)Cl 4 s( 19.44%)p 1.26( 24.47%)d 2.89( 56.10%) 90. (0.00001) RY*( 9)Cl 4 s( 3.70%)p 3.57( 13.23%)d22.45( 83.07%) 91. (0.00007) RY*( 1)Br 5 s( 13.28%)p 6.53( 86.72%) 92. (0.00005) RY*( 2)Br 5 s( 2.65%)p36.76( 97.35%) 93. (0.00004) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 94. (0.00001) RY*( 4)Br 5 s( 84.08%)p 0.19( 15.92%) 95. (0.00007) RY*( 1)Br 6 s( 13.28%)p 6.53( 86.72%) 96. (0.00005) RY*( 2)Br 6 s( 2.65%)p36.76( 97.35%) 97. (0.00004) RY*( 3)Br 6 s( 0.00%)p 1.00(100.00%) 98. (0.00001) RY*( 4)Br 6 s( 84.08%)p 0.19( 15.92%) 99. (0.02589) RY*( 1)Al 7 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.0073 0.0364 0.0000 0.1988 -0.4036 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8417 0.2898 100. (0.02303) RY*( 2)Al 7 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 0.0308 0.8948 0.0000 0.0000 101. (0.02014) RY*( 3)Al 7 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 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 0.0578 -0.0283 102. (0.00828) RY*( 4)Al 7 s( 0.00%)p 1.00( 1.19%)d82.89( 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 0.1092 0.0000 0.9939 0.0131 0.0000 0.0000 103. (0.00520) RY*( 5)Al 7 s( 1.93%)p33.51( 64.82%)d17.19( 33.25%) 0.0000 0.0000 0.0071 0.1389 0.0000 0.0395 0.7303 0.0000 -0.0049 -0.3365 0.0000 0.0000 0.0000 -0.5347 0.0000 0.0000 0.1954 0.0916 104. (0.00311) RY*( 6)Al 7 s( 4.61%)p10.41( 47.94%)d10.30( 47.46%) 0.0000 0.0000 0.0173 0.2139 0.0000 -0.0166 -0.3339 0.0000 0.0017 -0.6063 0.0000 0.0000 0.0000 0.2263 0.0000 0.0000 0.4561 0.4641 105. (0.00206) RY*( 7)Al 7 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 -0.1055 0.3926 0.0000 0.0000 106. (0.00187) RY*( 8)Al 7 s( 8.16%)p 3.04( 24.84%)d 8.21( 67.00%) 0.0000 0.0000 -0.0222 0.2848 0.0000 -0.0032 -0.1158 0.0000 -0.0559 -0.4815 0.0000 0.0000 0.0000 0.0582 0.0000 0.0000 -0.0578 -0.8144 107. (0.00068) RY*( 9)Al 7 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0117 -0.0071 0.0000 0.0340 0.3497 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0949 0.1214 108. (0.02589) RY*( 1)Al 8 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.0073 -0.0364 0.0000 -0.1988 0.4036 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8417 0.2898 109. (0.02303) RY*( 2)Al 8 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 0.0308 0.8948 0.0000 0.0000 110. (0.02014) RY*( 3)Al 8 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 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 0.0578 -0.0283 111. (0.00828) RY*( 4)Al 8 s( 0.00%)p 1.00( 1.19%)d82.89( 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 -0.1092 0.0000 0.9939 0.0131 0.0000 0.0000 112. (0.00520) RY*( 5)Al 8 s( 1.93%)p33.51( 64.82%)d17.19( 33.25%) 0.0000 0.0000 0.0071 0.1389 0.0000 -0.0395 -0.7303 0.0000 0.0049 0.3365 0.0000 0.0000 0.0000 -0.5347 0.0000 0.0000 0.1954 0.0916 113. (0.00311) RY*( 6)Al 8 s( 4.61%)p10.41( 47.94%)d10.30( 47.46%) 0.0000 0.0000 0.0173 0.2139 0.0000 0.0166 0.3339 0.0000 -0.0017 0.6063 0.0000 0.0000 0.0000 0.2263 0.0000 0.0000 0.4561 0.4641 114. (0.00206) RY*( 7)Al 8 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9133 0.0000 0.1055 -0.3926 0.0000 0.0000 115. (0.00187) RY*( 8)Al 8 s( 8.16%)p 3.04( 24.84%)d 8.21( 67.00%) 0.0000 0.0000 -0.0222 0.2848 0.0000 0.0032 0.1158 0.0000 0.0559 0.4815 0.0000 0.0000 0.0000 0.0582 0.0000 0.0000 -0.0578 -0.8144 116. (0.00068) RY*( 9)Al 8 s( 85.26%)p 0.14( 12.36%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0117 0.0071 0.0000 -0.0340 -0.3497 0.0000 0.0000 0.0000 -0.0034 0.0000 0.0000 -0.0949 0.1214 117. (0.13487) BD*( 1)Cl 1 -Al 7 ( 12.06%) 0.3472*Cl 1 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 ( 87.94%) -0.9378*Al 7 s( 20.14%)p 3.81( 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 0.0874 -0.0447 118. (0.13487) BD*( 1)Cl 1 -Al 8 ( 12.06%) 0.3472*Cl 1 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 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 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 -0.0874 0.0447 119. (0.13487) BD*( 1)Cl 2 -Al 7 ( 12.06%) 0.3472*Cl 2 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 ( 87.94%) -0.9378*Al 7 s( 20.14%)p 3.81( 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 0.0874 -0.0447 120. (0.13487) BD*( 1)Cl 2 -Al 8 ( 12.06%) 0.3472*Cl 2 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 ( 87.94%) -0.9378*Al 8 s( 20.14%)p 3.81( 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 -0.0874 0.0447 121. (0.07896) BD*( 1)Cl 3 -Al 7 ( 17.32%) 0.4162*Cl 3 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 ( 82.68%) -0.9093*Al 7 s( 29.95%)p 2.25( 67.41%)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 122. (0.07896) BD*( 1)Cl 4 -Al 8 ( 17.32%) 0.4162*Cl 4 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 ( 82.68%) -0.9093*Al 8 s( 29.95%)p 2.25( 67.41%)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 123. (0.07479) BD*( 1)Br 5 -Al 7 ( 21.10%) 0.4594*Br 5 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.7638 -0.0226 0.4466 0.0105 0.0000 0.0000 ( 78.90%) -0.8882*Al 7 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 0.0000 0.6928 0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 0.1189 0.0000 0.0000 -0.0826 0.0674 124. (0.07479) BD*( 1)Br 6 -Al 8 ( 21.10%) 0.4594*Br 6 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.7638 -0.0226 0.4466 0.0105 0.0000 0.0000 ( 78.90%) -0.8882*Al 8 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0002 0.0000 0.6928 0.0516 -0.0001 -0.4410 -0.0303 0.0000 0.0000 0.0000 -0.1189 0.0000 0.0000 0.0826 -0.0674 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 -Al 7 135.1 90.0 126.2 90.5 8.9 36.9 269.6 8.0 2. BD ( 1)Cl 1 -Al 8 135.1 270.0 126.2 270.5 8.9 36.9 89.6 8.0 3. BD ( 1)Cl 2 -Al 7 44.9 90.0 53.8 90.5 8.9 143.1 269.6 8.0 4. BD ( 1)Cl 2 -Al 8 44.9 270.0 53.8 270.5 8.9 143.1 89.6 8.0 5. BD ( 1)Cl 3 -Al 7 90.0 208.7 -- -- -- 90.0 31.4 2.7 6. BD ( 1)Cl 4 -Al 8 90.0 28.7 -- -- -- 90.0 211.4 2.7 7. BD ( 1)Br 5 -Al 7 90.0 330.2 -- -- -- 90.0 147.7 2.6 8. BD ( 1)Br 6 -Al 8 90.0 150.2 -- -- -- 90.0 327.7 2.6 39. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 0.5 -- -- -- -- 41. LP ( 1)Cl 2 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 2 -- -- 90.0 0.5 -- -- -- -- 43. LP ( 1)Cl 3 -- -- 90.0 28.0 -- -- -- -- 44. LP ( 2)Cl 3 -- -- 90.0 118.8 -- -- -- -- 45. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 4 -- -- 90.0 208.0 -- -- -- -- 47. LP ( 2)Cl 4 -- -- 90.0 298.8 -- -- -- -- 48. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 5 -- -- 90.0 60.3 -- -- -- -- 51. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 6 -- -- 90.0 240.3 -- -- -- -- 54. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Cl 1 -Al 7 135.1 90.0 126.2 90.5 8.9 36.9 269.6 8.0 118. BD*( 1)Cl 1 -Al 8 135.1 270.0 126.2 270.5 8.9 36.9 89.6 8.0 119. BD*( 1)Cl 2 -Al 7 44.9 90.0 53.8 90.5 8.9 143.1 269.6 8.0 120. BD*( 1)Cl 2 -Al 8 44.9 270.0 53.8 270.5 8.9 143.1 89.6 8.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 1. BD ( 1)Cl 1 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 1. BD ( 1)Cl 1 -Al 7 /118. BD*( 1)Cl 1 -Al 8 0.89 0.70 0.023 1. BD ( 1)Cl 1 -Al 7 /119. BD*( 1)Cl 2 -Al 7 2.86 0.70 0.041 1. BD ( 1)Cl 1 -Al 7 /120. BD*( 1)Cl 2 -Al 8 2.33 0.70 0.037 1. BD ( 1)Cl 1 -Al 7 /121. BD*( 1)Cl 3 -Al 7 1.13 0.78 0.027 1. BD ( 1)Cl 1 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.51 0.78 0.018 1. BD ( 1)Cl 1 -Al 7 /123. BD*( 1)Br 5 -Al 7 1.23 0.79 0.028 1. BD ( 1)Cl 1 -Al 7 /124. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 2. BD ( 1)Cl 1 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 2. BD ( 1)Cl 1 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 2. BD ( 1)Cl 1 -Al 8 /117. BD*( 1)Cl 1 -Al 7 0.89 0.70 0.023 2. BD ( 1)Cl 1 -Al 8 /119. BD*( 1)Cl 2 -Al 7 2.33 0.70 0.037 2. BD ( 1)Cl 1 -Al 8 /120. BD*( 1)Cl 2 -Al 8 2.86 0.70 0.041 2. BD ( 1)Cl 1 -Al 8 /121. BD*( 1)Cl 3 -Al 7 0.51 0.78 0.018 2. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.13 0.78 0.027 2. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Br 5 -Al 7 0.81 0.79 0.023 2. BD ( 1)Cl 1 -Al 8 /124. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 3. BD ( 1)Cl 2 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 3. BD ( 1)Cl 2 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 3. BD ( 1)Cl 2 -Al 7 /117. BD*( 1)Cl 1 -Al 7 2.86 0.70 0.041 3. BD ( 1)Cl 2 -Al 7 /118. BD*( 1)Cl 1 -Al 8 2.33 0.70 0.037 3. BD ( 1)Cl 2 -Al 7 /120. BD*( 1)Cl 2 -Al 8 0.89 0.70 0.023 3. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Cl 3 -Al 7 1.13 0.78 0.027 3. BD ( 1)Cl 2 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.51 0.78 0.018 3. BD ( 1)Cl 2 -Al 7 /123. BD*( 1)Br 5 -Al 7 1.23 0.79 0.028 3. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Br 6 -Al 8 0.81 0.79 0.023 4. BD ( 1)Cl 2 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 4. BD ( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 4. BD ( 1)Cl 2 -Al 8 /117. BD*( 1)Cl 1 -Al 7 2.33 0.70 0.037 4. BD ( 1)Cl 2 -Al 8 /118. BD*( 1)Cl 1 -Al 8 2.86 0.70 0.041 4. BD ( 1)Cl 2 -Al 8 /119. BD*( 1)Cl 2 -Al 7 0.89 0.70 0.023 4. BD ( 1)Cl 2 -Al 8 /121. BD*( 1)Cl 3 -Al 7 0.51 0.78 0.018 4. BD ( 1)Cl 2 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.13 0.78 0.027 4. BD ( 1)Cl 2 -Al 8 /123. BD*( 1)Br 5 -Al 7 0.81 0.79 0.023 4. BD ( 1)Cl 2 -Al 8 /124. BD*( 1)Br 6 -Al 8 1.23 0.79 0.028 5. BD ( 1)Cl 3 -Al 7 /101. RY*( 3)Al 7 0.90 1.10 0.028 5. BD ( 1)Cl 3 -Al 7 /117. BD*( 1)Cl 1 -Al 7 1.75 0.75 0.033 5. BD ( 1)Cl 3 -Al 7 /119. BD*( 1)Cl 2 -Al 7 1.75 0.75 0.033 5. BD ( 1)Cl 3 -Al 7 /123. BD*( 1)Br 5 -Al 7 0.92 0.84 0.025 6. BD ( 1)Cl 4 -Al 8 /110. RY*( 3)Al 8 0.90 1.10 0.028 6. BD ( 1)Cl 4 -Al 8 /118. BD*( 1)Cl 1 -Al 8 1.75 0.75 0.033 6. BD ( 1)Cl 4 -Al 8 /120. BD*( 1)Cl 2 -Al 8 1.75 0.75 0.033 6. BD ( 1)Cl 4 -Al 8 /124. BD*( 1)Br 6 -Al 8 0.92 0.84 0.025 7. BD ( 1)Br 5 -Al 7 /117. BD*( 1)Cl 1 -Al 7 2.72 0.58 0.036 7. BD ( 1)Br 5 -Al 7 /119. BD*( 1)Cl 2 -Al 7 2.72 0.58 0.036 7. BD ( 1)Br 5 -Al 7 /121. BD*( 1)Cl 3 -Al 7 1.85 0.66 0.032 8. BD ( 1)Br 6 -Al 8 /118. BD*( 1)Cl 1 -Al 8 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 8 /120. BD*( 1)Cl 2 -Al 8 2.72 0.58 0.036 8. BD ( 1)Br 6 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.85 0.66 0.032 10. CR ( 2)Cl 1 / 99. RY*( 1)Al 7 0.51 10.44 0.065 10. CR ( 2)Cl 1 /100. RY*( 2)Al 7 0.73 10.45 0.079 10. CR ( 2)Cl 1 /108. RY*( 1)Al 8 0.51 10.44 0.065 10. CR ( 2)Cl 1 /109. RY*( 2)Al 8 0.73 10.45 0.079 15. CR ( 2)Cl 2 / 99. RY*( 1)Al 7 0.51 10.44 0.065 15. CR ( 2)Cl 2 /100. RY*( 2)Al 7 0.73 10.45 0.079 15. CR ( 2)Cl 2 /108. RY*( 1)Al 8 0.51 10.44 0.065 15. CR ( 2)Cl 2 /109. RY*( 2)Al 8 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 99. RY*( 1)Al 7 0.54 10.17 0.066 20. CR ( 2)Cl 3 /101. RY*( 3)Al 7 2.00 10.16 0.128 20. CR ( 2)Cl 3 /104. RY*( 6)Al 7 0.66 10.07 0.073 25. CR ( 2)Cl 4 /108. RY*( 1)Al 8 0.54 10.17 0.066 25. CR ( 2)Cl 4 /110. RY*( 3)Al 8 2.00 10.16 0.128 25. CR ( 2)Cl 4 /113. RY*( 6)Al 8 0.66 10.07 0.073 30. CR ( 2)Al 7 /118. BD*( 1)Cl 1 -Al 8 0.94 4.80 0.062 30. CR ( 2)Al 7 /120. BD*( 1)Cl 2 -Al 8 0.94 4.80 0.062 35. CR ( 2)Al 8 /117. BD*( 1)Cl 1 -Al 7 0.94 4.80 0.062 35. CR ( 2)Al 8 /119. BD*( 1)Cl 2 -Al 7 0.94 4.80 0.062 39. LP ( 1)Cl 1 / 99. RY*( 1)Al 7 0.54 1.19 0.023 39. LP ( 1)Cl 1 /100. RY*( 2)Al 7 1.00 1.20 0.031 39. LP ( 1)Cl 1 /108. RY*( 1)Al 8 0.54 1.19 0.023 39. LP ( 1)Cl 1 /109. RY*( 2)Al 8 1.00 1.20 0.031 40. LP ( 2)Cl 1 /121. BD*( 1)Cl 3 -Al 7 2.94 0.51 0.035 40. LP ( 2)Cl 1 /122. BD*( 1)Cl 4 -Al 8 2.94 0.51 0.035 40. LP ( 2)Cl 1 /123. BD*( 1)Br 5 -Al 7 3.14 0.51 0.036 40. LP ( 2)Cl 1 /124. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 41. LP ( 1)Cl 2 / 99. RY*( 1)Al 7 0.54 1.19 0.023 41. LP ( 1)Cl 2 /100. RY*( 2)Al 7 1.00 1.20 0.031 41. LP ( 1)Cl 2 /108. RY*( 1)Al 8 0.54 1.19 0.023 41. LP ( 1)Cl 2 /109. RY*( 2)Al 8 1.00 1.20 0.031 42. LP ( 2)Cl 2 /121. BD*( 1)Cl 3 -Al 7 2.94 0.51 0.035 42. LP ( 2)Cl 2 /122. BD*( 1)Cl 4 -Al 8 2.94 0.51 0.035 42. LP ( 2)Cl 2 /123. BD*( 1)Br 5 -Al 7 3.14 0.51 0.036 42. LP ( 2)Cl 2 /124. BD*( 1)Br 6 -Al 8 3.14 0.51 0.036 43. LP ( 1)Cl 3 / 99. RY*( 1)Al 7 0.60 1.28 0.025 43. LP ( 1)Cl 3 /101. RY*( 3)Al 7 2.50 1.26 0.050 43. LP ( 1)Cl 3 /104. RY*( 6)Al 7 0.92 1.17 0.029 43. LP ( 1)Cl 3 /123. BD*( 1)Br 5 -Al 7 1.23 1.00 0.032 44. LP ( 2)Cl 3 / 91. RY*( 1)Br 5 0.65 4.04 0.047 44. LP ( 2)Cl 3 / 94. RY*( 4)Br 5 0.82 16.07 0.104 44. LP ( 2)Cl 3 / 99. RY*( 1)Al 7 2.50 0.73 0.038 44. LP ( 2)Cl 3 /101. RY*( 3)Al 7 0.71 0.72 0.020 44. LP ( 2)Cl 3 /117. BD*( 1)Cl 1 -Al 7 3.14 0.37 0.031 44. LP ( 2)Cl 3 /119. BD*( 1)Cl 2 -Al 7 3.14 0.37 0.031 44. LP ( 2)Cl 3 /123. BD*( 1)Br 5 -Al 7 7.37 0.45 0.052 45. LP ( 3)Cl 3 /100. RY*( 2)Al 7 1.30 0.73 0.028 45. LP ( 3)Cl 3 /102. RY*( 4)Al 7 1.92 0.75 0.034 45. LP ( 3)Cl 3 /117. BD*( 1)Cl 1 -Al 7 6.24 0.37 0.044 45. LP ( 3)Cl 3 /119. BD*( 1)Cl 2 -Al 7 6.24 0.37 0.044 46. LP ( 1)Cl 4 /108. RY*( 1)Al 8 0.60 1.28 0.025 46. LP ( 1)Cl 4 /110. RY*( 3)Al 8 2.50 1.26 0.050 46. LP ( 1)Cl 4 /113. RY*( 6)Al 8 0.92 1.17 0.029 46. LP ( 1)Cl 4 /124. BD*( 1)Br 6 -Al 8 1.23 1.00 0.032 47. LP ( 2)Cl 4 / 95. RY*( 1)Br 6 0.65 4.04 0.047 47. LP ( 2)Cl 4 / 98. RY*( 4)Br 6 0.82 16.07 0.104 47. LP ( 2)Cl 4 /108. RY*( 1)Al 8 2.50 0.73 0.038 47. LP ( 2)Cl 4 /110. RY*( 3)Al 8 0.71 0.72 0.020 47. LP ( 2)Cl 4 /118. BD*( 1)Cl 1 -Al 8 3.14 0.37 0.031 47. LP ( 2)Cl 4 /120. BD*( 1)Cl 2 -Al 8 3.14 0.37 0.031 47. LP ( 2)Cl 4 /124. BD*( 1)Br 6 -Al 8 7.37 0.45 0.052 48. LP ( 3)Cl 4 /109. RY*( 2)Al 8 1.30 0.73 0.028 48. LP ( 3)Cl 4 /111. RY*( 4)Al 8 1.92 0.75 0.034 48. LP ( 3)Cl 4 /118. BD*( 1)Cl 1 -Al 8 6.24 0.37 0.044 48. LP ( 3)Cl 4 /120. BD*( 1)Cl 2 -Al 8 6.24 0.37 0.044 49. LP ( 1)Br 5 / 91. RY*( 1)Br 5 0.66 4.32 0.048 49. LP ( 1)Br 5 / 94. RY*( 4)Br 5 0.86 16.36 0.106 49. LP ( 1)Br 5 / 99. RY*( 1)Al 7 0.59 1.01 0.022 49. LP ( 1)Br 5 /101. RY*( 3)Al 7 1.42 1.00 0.034 49. LP ( 1)Br 5 /103. RY*( 5)Al 7 1.51 0.97 0.034 49. LP ( 1)Br 5 /121. BD*( 1)Cl 3 -Al 7 0.90 0.73 0.023 50. LP ( 2)Br 5 / 99. RY*( 1)Al 7 1.56 0.70 0.030 50. LP ( 2)Br 5 /104. RY*( 6)Al 7 0.57 0.59 0.017 50. LP ( 2)Br 5 /117. BD*( 1)Cl 1 -Al 7 2.81 0.34 0.028 50. LP ( 2)Br 5 /119. BD*( 1)Cl 2 -Al 7 2.81 0.34 0.028 50. LP ( 2)Br 5 /121. BD*( 1)Cl 3 -Al 7 6.03 0.42 0.045 51. LP ( 3)Br 5 /100. RY*( 2)Al 7 0.97 0.70 0.024 51. LP ( 3)Br 5 /102. RY*( 4)Al 7 1.25 0.71 0.027 51. LP ( 3)Br 5 /117. BD*( 1)Cl 1 -Al 7 5.96 0.34 0.041 51. LP ( 3)Br 5 /119. BD*( 1)Cl 2 -Al 7 5.96 0.34 0.041 52. LP ( 1)Br 6 / 95. RY*( 1)Br 6 0.66 4.32 0.048 52. LP ( 1)Br 6 / 98. RY*( 4)Br 6 0.86 16.36 0.106 52. LP ( 1)Br 6 /108. RY*( 1)Al 8 0.59 1.01 0.022 52. LP ( 1)Br 6 /110. RY*( 3)Al 8 1.42 1.00 0.034 52. LP ( 1)Br 6 /112. RY*( 5)Al 8 1.51 0.97 0.034 52. LP ( 1)Br 6 /122. BD*( 1)Cl 4 -Al 8 0.90 0.73 0.023 53. LP ( 2)Br 6 /108. RY*( 1)Al 8 1.56 0.70 0.030 53. LP ( 2)Br 6 /113. RY*( 6)Al 8 0.57 0.59 0.017 53. LP ( 2)Br 6 /118. BD*( 1)Cl 1 -Al 8 2.81 0.34 0.028 53. LP ( 2)Br 6 /120. BD*( 1)Cl 2 -Al 8 2.81 0.34 0.028 53. LP ( 2)Br 6 /122. BD*( 1)Cl 4 -Al 8 6.03 0.42 0.045 54. LP ( 3)Br 6 /109. RY*( 2)Al 8 0.97 0.70 0.024 54. LP ( 3)Br 6 /111. RY*( 4)Al 8 1.25 0.71 0.027 54. LP ( 3)Br 6 /118. BD*( 1)Cl 1 -Al 8 5.96 0.34 0.041 54. LP ( 3)Br 6 /120. BD*( 1)Cl 2 -Al 8 5.96 0.34 0.041 117. BD*( 1)Cl 1 -Al 7 / 57. RY*( 3)Cl 1 0.65 1.01 0.088 117. BD*( 1)Cl 1 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 117. BD*( 1)Cl 1 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 117. BD*( 1)Cl 1 -Al 7 /121. BD*( 1)Cl 3 -Al 7 1.83 0.08 0.034 117. BD*( 1)Cl 1 -Al 7 /123. BD*( 1)Br 5 -Al 7 2.79 0.09 0.043 118. BD*( 1)Cl 1 -Al 8 / 57. RY*( 3)Cl 1 0.65 1.01 0.088 118. BD*( 1)Cl 1 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 118. BD*( 1)Cl 1 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 118. BD*( 1)Cl 1 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.83 0.08 0.034 118. BD*( 1)Cl 1 -Al 8 /124. BD*( 1)Br 6 -Al 8 2.79 0.09 0.043 119. BD*( 1)Cl 2 -Al 7 / 66. RY*( 3)Cl 2 0.65 1.01 0.088 119. BD*( 1)Cl 2 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 119. BD*( 1)Cl 2 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 119. BD*( 1)Cl 2 -Al 7 /121. BD*( 1)Cl 3 -Al 7 1.83 0.08 0.034 119. BD*( 1)Cl 2 -Al 7 /123. BD*( 1)Br 5 -Al 7 2.79 0.09 0.043 120. BD*( 1)Cl 2 -Al 8 / 66. RY*( 3)Cl 2 0.65 1.01 0.088 120. BD*( 1)Cl 2 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 120. BD*( 1)Cl 2 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 120. BD*( 1)Cl 2 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.83 0.08 0.034 120. BD*( 1)Cl 2 -Al 8 /124. BD*( 1)Br 6 -Al 8 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 7 1.96824 -0.67349 119(g),120(v),123(g),121(g) 118(g),124(v),100(g),114(v) 122(v) 2. BD ( 1)Cl 1 -Al 8 1.96824 -0.67349 120(g),119(v),124(g),122(g) 117(g),123(v),109(g),105(v) 121(v) 3. BD ( 1)Cl 2 -Al 7 1.96824 -0.67349 117(g),118(v),123(g),121(g) 120(g),124(v),100(g),114(v) 122(v) 4. BD ( 1)Cl 2 -Al 8 1.96824 -0.67349 118(g),117(v),124(g),122(g) 119(g),123(v),109(g),105(v) 121(v) 5. BD ( 1)Cl 3 -Al 7 1.97670 -0.72693 117(g),119(g),123(g),101(g) 6. BD ( 1)Cl 4 -Al 8 1.97670 -0.72693 118(g),120(g),124(g),110(g) 7. BD ( 1)Br 5 -Al 7 1.96928 -0.55259 117(g),119(g),121(g) 8. BD ( 1)Br 6 -Al 8 1.96928 -0.55259 118(g),120(g),122(g) 9. CR ( 1)Cl 1 2.00000 -100.72234 10. CR ( 2)Cl 1 1.99979 -10.05797 100(v),109(v),99(v),108(v) 11. CR ( 3)Cl 1 1.99999 -7.27669 12. CR ( 4)Cl 1 1.99994 -7.28055 13. CR ( 5)Cl 1 1.99997 -7.27990 14. CR ( 1)Cl 2 2.00000 -100.72234 15. CR ( 2)Cl 2 1.99979 -10.05797 100(v),109(v),99(v),108(v) 16. CR ( 3)Cl 2 1.99999 -7.27669 17. CR ( 4)Cl 2 1.99994 -7.28055 18. CR ( 5)Cl 2 1.99997 -7.27990 19. CR ( 1)Cl 3 2.00000 -100.87474 20. CR ( 2)Cl 3 1.99977 -9.78148 101(v),104(v),99(v) 21. CR ( 3)Cl 3 1.99995 -7.22520 22. CR ( 4)Cl 3 1.99997 -7.22288 23. CR ( 5)Cl 3 1.99999 -7.22206 24. CR ( 1)Cl 4 2.00000 -100.87474 25. CR ( 2)Cl 4 1.99977 -9.78148 110(v),113(v),108(v) 26. CR ( 3)Cl 4 1.99995 -7.22520 27. CR ( 4)Cl 4 1.99997 -7.22288 28. CR ( 5)Cl 4 1.99999 -7.22206 29. CR ( 1)Al 7 2.00000 -55.60927 30. CR ( 2)Al 7 1.99943 -4.77075 118(v),120(v) 31. CR ( 3)Al 7 1.99996 -2.79910 32. CR ( 4)Al 7 1.99992 -2.80165 33. CR ( 5)Al 7 1.99991 -2.80334 34. CR ( 1)Al 8 2.00000 -55.60927 35. CR ( 2)Al 8 1.99943 -4.77075 117(v),119(v) 36. CR ( 3)Al 8 1.99996 -2.79910 37. CR ( 4)Al 8 1.99992 -2.80165 38. CR ( 5)Al 8 1.99991 -2.80334 39. LP ( 1)Cl 1 1.98242 -0.80901 100(v),109(v),99(v),108(v) 40. LP ( 2)Cl 1 1.95288 -0.39715 123(v),124(v),121(v),122(v) 41. LP ( 1)Cl 2 1.98242 -0.80901 100(v),109(v),99(v),108(v) 42. LP ( 2)Cl 2 1.95288 -0.39715 123(v),124(v),121(v),122(v) 43. LP ( 1)Cl 3 1.98350 -0.89059 101(v),123(v),104(v),99(v) 44. LP ( 2)Cl 3 1.93152 -0.34146 123(v),117(v),119(v),99(v) 94(r),101(v),91(r) 45. LP ( 3)Cl 3 1.92441 -0.34350 117(v),119(v),102(v),100(v) 46. LP ( 1)Cl 4 1.98350 -0.89059 110(v),124(v),113(v),108(v) 47. LP ( 2)Cl 4 1.93152 -0.34146 124(v),118(v),120(v),108(v) 98(r),110(v),95(r) 48. LP ( 3)Cl 4 1.92441 -0.34350 118(v),120(v),111(v),109(v) 49. LP ( 1)Br 5 1.97997 -0.62595 103(v),101(v),121(v),94(g) 91(g),99(v) 50. LP ( 2)Br 5 1.92815 -0.31077 121(v),117(v),119(v),99(v) 104(v) 51. LP ( 3)Br 5 1.91960 -0.31209 117(v),119(v),102(v),100(v) 52. LP ( 1)Br 6 1.97997 -0.62595 112(v),110(v),122(v),98(g) 95(g),108(v) 53. LP ( 2)Br 6 1.92815 -0.31077 122(v),118(v),120(v),108(v) 113(v) 54. LP ( 3)Br 6 1.91960 -0.31209 118(v),120(v),111(v),109(v) 55. RY*( 1)Cl 1 0.00039 0.75273 56. RY*( 2)Cl 1 0.00035 0.76782 57. RY*( 3)Cl 1 0.00026 1.03309 58. RY*( 4)Cl 1 0.00026 0.80498 59. RY*( 5)Cl 1 0.00018 0.69479 60. RY*( 6)Cl 1 0.00014 0.63289 61. RY*( 7)Cl 1 0.00014 0.67220 62. RY*( 8)Cl 1 0.00005 0.52100 63. RY*( 9)Cl 1 0.00002 0.77065 64. RY*( 1)Cl 2 0.00039 0.75273 65. RY*( 2)Cl 2 0.00035 0.76782 66. RY*( 3)Cl 2 0.00026 1.03309 67. RY*( 4)Cl 2 0.00026 0.80498 68. RY*( 5)Cl 2 0.00018 0.69479 69. RY*( 6)Cl 2 0.00014 0.63289 70. RY*( 7)Cl 2 0.00014 0.67220 71. RY*( 8)Cl 2 0.00005 0.52100 72. RY*( 9)Cl 2 0.00002 0.77065 73. RY*( 1)Cl 3 0.00027 0.79694 74. RY*( 2)Cl 3 0.00015 0.89363 75. RY*( 3)Cl 3 0.00011 0.64780 76. RY*( 4)Cl 3 0.00012 0.57374 77. RY*( 5)Cl 3 0.00007 0.75556 78. RY*( 6)Cl 3 0.00004 0.71862 79. RY*( 7)Cl 3 0.00001 0.84350 80. RY*( 8)Cl 3 0.00001 0.75064 81. RY*( 9)Cl 3 0.00001 0.80510 82. RY*( 1)Cl 4 0.00027 0.79694 83. RY*( 2)Cl 4 0.00015 0.89363 84. RY*( 3)Cl 4 0.00011 0.64780 85. RY*( 4)Cl 4 0.00012 0.57374 86. RY*( 5)Cl 4 0.00007 0.75556 87. RY*( 6)Cl 4 0.00004 0.71862 88. RY*( 7)Cl 4 0.00001 0.84350 89. RY*( 8)Cl 4 0.00001 0.75064 90. RY*( 9)Cl 4 0.00001 0.80510 91. RY*( 1)Br 5 0.00007 3.69425 92. RY*( 2)Br 5 0.00005 0.79679 93. RY*( 3)Br 5 0.00004 0.55470 94. RY*( 4)Br 5 0.00001 15.73094 95. RY*( 1)Br 6 0.00007 3.69425 96. RY*( 2)Br 6 0.00005 0.79679 97. RY*( 3)Br 6 0.00004 0.55470 98. RY*( 4)Br 6 0.00001 15.73094 99. RY*( 1)Al 7 0.02589 0.38564 100. RY*( 2)Al 7 0.02303 0.39091 101. RY*( 3)Al 7 0.02014 0.37420 102. RY*( 4)Al 7 0.00828 0.40267 103. RY*( 5)Al 7 0.00520 0.34098 104. RY*( 6)Al 7 0.00311 0.28378 105. RY*( 7)Al 7 0.00206 0.20986 106. RY*( 8)Al 7 0.00187 0.36980 107. RY*( 9)Al 7 0.00068 0.19469 108. RY*( 1)Al 8 0.02589 0.38564 109. RY*( 2)Al 8 0.02303 0.39091 110. RY*( 3)Al 8 0.02014 0.37420 111. RY*( 4)Al 8 0.00828 0.40267 112. RY*( 5)Al 8 0.00520 0.34098 113. RY*( 6)Al 8 0.00311 0.28378 114. RY*( 7)Al 8 0.00206 0.20986 115. RY*( 8)Al 8 0.00187 0.36980 116. RY*( 9)Al 8 0.00068 0.19469 117. BD*( 1)Cl 1 -Al 7 0.13487 0.02584 119(g),118(g),120(v),100(g) 123(g),121(g),99(g),57(g) 118. BD*( 1)Cl 1 -Al 8 0.13487 0.02584 120(g),117(g),119(v),109(g) 124(g),122(g),108(g),57(g) 119. BD*( 1)Cl 2 -Al 7 0.13487 0.02584 117(g),120(g),118(v),100(g) 123(g),121(g),99(g),66(g) 120. BD*( 1)Cl 2 -Al 8 0.13487 0.02584 118(g),119(g),117(v),109(g) 124(g),122(g),108(g),66(g) 121. BD*( 1)Cl 3 -Al 7 0.07896 0.10883 122. BD*( 1)Cl 4 -Al 8 0.07896 0.10883 123. BD*( 1)Br 5 -Al 7 0.07479 0.11262 124. BD*( 1)Br 6 -Al 8 0.07479 0.11262 ------------------------------- Total Lewis 162.96700 ( 99.3701%) Valence non-Lewis 0.84699 ( 0.5165%) Rydberg non-Lewis 0.18601 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0622 -2.1902 -0.0028 -0.0025 0.0015 1.0660 Low frequencies --- 17.7403 48.9735 72.9546 Diagonal vibrational polarizability: 74.9615810 98.5917067 41.2885610 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 -- 17.7403 48.9735 72.9545 Red. masses -- 43.7719 46.9513 52.1490 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4813 0.0706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 2 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 3 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 4 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 5 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 6 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 7 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 8 13 0.08 0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 4 5 6 AG BG AU Frequencies -- 104.9528 109.6008 117.1605 Red. masses -- 39.5806 36.5422 34.7009 Frc consts -- 0.2569 0.2586 0.2806 IR Inten -- 0.0000 0.0000 8.6721 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 2 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 35 0.22 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 6 35 -0.22 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 7 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 8 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 7 8 9 BU BG BU Frequencies -- 119.6837 157.3842 159.6610 Red. masses -- 37.6905 31.2974 39.3929 Frc consts -- 0.3181 0.4568 0.5917 IR Inten -- 12.7596 0.0000 6.3127 Atom AN X Y Z X Y Z X Y Z 1 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 2 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 4 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 6 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 7 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 8 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 10 11 12 AG BG BU Frequencies -- 191.6605 263.8762 280.1245 Red. masses -- 36.5350 31.0095 37.8773 Frc consts -- 0.7907 1.2722 1.7512 IR Inten -- 0.0000 0.0000 28.8017 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 0.00 0.50 0.00 0.06 0.51 0.00 2 17 0.00 0.00 0.27 0.00 -0.50 0.00 0.06 0.51 0.00 3 17 0.43 0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 4 17 -0.43 -0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 5 35 -0.22 0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 6 35 0.22 -0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 7 13 0.16 0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 8 13 -0.16 -0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 13 14 15 AG AU BU Frequencies -- 307.9745 413.2180 421.3647 Red. masses -- 36.4762 29.3575 30.1843 Frc consts -- 2.0384 2.9534 3.1575 IR Inten -- 0.0000 149.0735 438.7487 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.02 -0.21 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.02 -0.21 0.00 3 17 0.20 0.14 0.00 0.00 0.00 0.04 -0.13 -0.09 0.00 4 17 -0.20 -0.14 0.00 0.00 0.00 0.04 -0.13 -0.09 0.00 5 35 -0.12 0.08 0.00 0.00 0.00 0.02 0.12 -0.07 0.00 6 35 0.12 -0.08 0.00 0.00 0.00 0.02 0.12 -0.07 0.00 7 13 0.14 -0.05 0.00 0.00 0.00 -0.59 -0.22 0.60 0.00 8 13 -0.14 0.05 0.00 0.00 0.00 -0.59 -0.22 0.60 0.00 16 17 18 AG AG BU Frequencies -- 459.4353 574.1688 578.9824 Red. masses -- 29.6299 29.3887 29.3560 Frc consts -- 3.6849 5.7083 5.7980 IR Inten -- 0.0000 0.0000 316.1284 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 0.03 0.02 0.01 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 -0.03 0.02 0.01 0.00 3 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 0.31 0.16 0.00 4 17 0.07 0.06 0.00 0.32 0.17 0.00 0.31 0.16 0.00 5 35 0.12 -0.07 0.00 -0.05 0.02 0.00 0.06 -0.03 0.00 6 35 -0.12 0.07 0.00 0.05 -0.02 0.00 0.06 -0.03 0.00 7 13 -0.27 0.60 0.00 0.57 0.21 0.00 -0.60 -0.14 0.00 8 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 -0.60 -0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.793147973.576929543.60606 X -0.39857 0.91714 0.00000 Y 0.91714 0.39857 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): 0.62387 0.22634 0.18910 Zero-point vibrational energy 26311.4 (Joules/Mol) 6.28857 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.52 70.46 104.97 151.00 157.69 (Kelvin) 168.57 172.20 226.44 229.72 275.76 379.66 403.04 443.11 594.53 606.25 661.02 826.10 833.03 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.976 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 44.134 Vibration 1 0.593 1.986 6.872 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 3.147 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 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.915 Vibration 15 0.784 1.424 0.887 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 0.254475D+16 15.405645 35.472809 Total V=0 0.103560D+21 20.015191 46.086681 Vib (Bot) 0.369675D+01 0.567820 1.307453 Vib (Bot) 1 0.116775D+02 1.067349 2.457661 Vib (Bot) 2 0.422153D+01 0.625470 1.440198 Vib (Bot) 3 0.282585D+01 0.451149 1.038810 Vib (Bot) 4 0.195351D+01 0.290816 0.669629 Vib (Bot) 5 0.186886D+01 0.271578 0.625331 Vib (Bot) 6 0.174539D+01 0.241892 0.556976 Vib (Bot) 7 0.170761D+01 0.232387 0.535092 Vib (Bot) 8 0.128556D+01 0.109093 0.251195 Vib (Bot) 9 0.126635D+01 0.102554 0.236138 Vib (Bot) 10 0.104361D+01 0.018539 0.042687 Vib (Bot) 11 0.734660D+00 -0.133914 -0.308348 Vib (Bot) 12 0.686299D+00 -0.163487 -0.376442 Vib (Bot) 13 0.614709D+00 -0.211331 -0.486607 Vib (Bot) 14 0.427124D+00 -0.369446 -0.850681 Vib (Bot) 15 0.416281D+00 -0.380613 -0.876395 Vib (Bot) 16 0.370384D+00 -0.431348 -0.993215 Vib (Bot) 17 0.266944D+00 -0.573579 -1.320715 Vib (Bot) 18 0.263458D+00 -0.579289 -1.333862 Vib (V=0) 0.150441D+06 5.177365 11.921325 Vib (V=0) 1 0.121882D+02 1.085938 2.500465 Vib (V=0) 2 0.475104D+01 0.676789 1.558364 Vib (V=0) 3 0.336975D+01 0.527597 1.214837 Vib (V=0) 4 0.251648D+01 0.400794 0.922863 Vib (V=0) 5 0.243459D+01 0.386427 0.889780 Vib (V=0) 6 0.231559D+01 0.364662 0.839665 Vib (V=0) 7 0.227930D+01 0.357802 0.823869 Vib (V=0) 8 0.187937D+01 0.274013 0.630937 Vib (V=0) 9 0.186148D+01 0.269859 0.621374 Vib (V=0) 10 0.165721D+01 0.219376 0.505133 Vib (V=0) 11 0.138866D+01 0.142597 0.328343 Vib (V=0) 12 0.134912D+01 0.130051 0.299453 Vib (V=0) 13 0.129238D+01 0.111390 0.256486 Vib (V=0) 14 0.115760D+01 0.063558 0.146347 Vib (V=0) 15 0.115061D+01 0.060927 0.140290 Vib (V=0) 16 0.112224D+01 0.050086 0.115328 Vib (V=0) 17 0.106680D+01 0.028082 0.064661 Vib (V=0) 18 0.106516D+01 0.027416 0.063128 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265557D+07 6.424158 14.792170 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000040067 2 17 0.000000000 0.000000000 0.000040067 3 17 0.000006498 -0.000011100 0.000000000 4 17 -0.000006498 0.000011100 0.000000000 5 35 -0.000001653 -0.000009339 0.000000000 6 35 0.000001653 0.000009339 0.000000000 7 13 0.000010434 0.000010411 0.000000000 8 13 -0.000010434 -0.000010411 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040067 RMS 0.000013159 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 0.00474 0.01078 0.01698 0.01726 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08359 0.11760 0.13773 0.19263 0.23301 Eigenvalues --- 0.26933 0.38047 0.38859 Angle between quadratic step and forces= 49.05 degrees. ClnCor: largest displacement from symmetrization is 1.91D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.71D-20 for atom 8. TrRot= 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.07518 -0.00004 0.00000 -0.00035 -0.00035 3.07483 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.07518 0.00004 0.00000 0.00035 0.00035 -3.07483 X3 3.46930 0.00001 0.00000 0.00032 0.00041 3.46971 Y3 4.96915 -0.00001 0.00000 -0.00018 -0.00024 4.96891 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.46930 -0.00001 0.00000 -0.00032 -0.00041 -3.46971 Y4 -4.96915 0.00001 0.00000 0.00018 0.00024 -4.96891 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.73067 0.00000 0.00000 -0.00031 -0.00022 -3.73089 Y5 5.20168 -0.00001 0.00000 -0.00071 -0.00065 5.20103 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.73067 0.00000 0.00000 0.00031 0.00022 3.73089 Y6 -5.20168 0.00001 0.00000 0.00071 0.00065 -5.20103 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00001 0.00000 0.00018 0.00023 0.00023 Y7 3.06664 0.00001 0.00000 0.00014 0.00014 3.06678 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 -0.00001 0.00000 -0.00018 -0.00023 -0.00023 Y8 -3.06664 -0.00001 0.00000 -0.00014 -0.00014 -3.06678 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000649 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-3.045752D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|Gen|Al2Br2Cl4|TPD17|10- May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||trans freq||0,1|Cl,0.,0.,1.627315|Cl,0.,0.,-1.627315|Cl,1 .835877,2.629561,0.|Cl,-1.835877,-2.629561,0.|Br,-1.974188,2.752608,0. |Br,1.974188,-2.752608,0.|Al,0.,1.622794,0.|Al,0.,-1.622794,0.||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.474e-009|RMSF=1. 316e-005|ZeroPoint=0.0100215|Thermal=0.0225674|Dipole=0.,0.,0.|DipoleD eriv=-0.3137454,0.0343822,0.,0.0713943,-1.1514002,0.,0.,0.,-0.702167,- 0.3137454,0.0343822,0.,0.0713943,-1.1514002,0.,0.,0.,-0.702167,-0.8457 28,-0.3143499,0.,-0.2240835,-0.5846315,0.,0.,0.,-0.312162,-0.845728,-0 .3143499,0.,-0.2240834,-0.5846315,0.,0.,0.,-0.312162,-0.7310083,0.3034 207,0.,0.2226324,-0.5380966,0.,0.,0.,-0.2893885,-0.7310084,0.3034207,0 .,0.2226324,-0.5380966,0.,0.,0.,-0.2893885,1.8904818,-0.023453,0.,-0.0 699433,2.2741283,0.,0.,0.,1.3037175,1.8904818,-0.023453,0.,-0.0699433, 2.2741283,0.,0.,0.,1.3037175|Polar=118.8189201,-9.4960642,117.6123851, 0.,0.,78.1711803|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.01672 246,0.00047327,0.07015568,0.,0.,0.10653184,0.00387262,-0.00001627,0.,0 .01672246,-0.00001627,0.00774649,0.,0.00047327,0.07015568,0.,0.,-0.020 65592,0.,0.,0.10653184,-0.00046196,-0.00404707,0.00077123,-0.00046196, -0.00404707,-0.00077123,0.13453610,-0.00438202,-0.00485488,0.00237533, -0.00438202,-0.00485488,-0.00237533,0.06921841,0.04928909,0.00289987,0 .00540089,0.00102736,-0.00289987,-0.00540089,0.00102736,0.,0.,0.007946 39,-0.00046196,-0.00404707,-0.00077123,-0.00046196,-0.00404707,0.00077 123,-0.00004236,-0.00056276,0.,0.13453610,-0.00438202,-0.00485488,-0.0 0237533,-0.00438202,-0.00485488,0.00237533,-0.00056276,-0.00066219,0., 0.06921841,0.04928909,-0.00289987,-0.00540089,0.00102736,0.00289987,0. 00540089,0.00102736,0.,0.,0.00068782,0.,0.,0.00794639,-0.00046398,0.00 363345,-0.00060476,-0.00046398,0.00363345,0.00060476,-0.00706042,0.001 99166,0.,0.00093052,0.00048884,0.,0.10530940,0.00390698,-0.00437386,0. 00200580,0.00390698,-0.00437386,-0.00200580,-0.00156161,0.00205032,0., -0.00044690,-0.00058774,0.,-0.05590815,0.04118791,-0.00257932,0.004832 47,0.00091624,0.00257932,-0.00483247,0.00091624,0.,0.,0.00251376,0.,0. ,0.00047784,0.,0.,0.00663500,-0.00046398,0.00363345,0.00060476,-0.0004 6398,0.00363345,-0.00060476,0.00093052,0.00048884,0.,-0.00706042,0.001 99166,0.,-0.00011836,0.00046281,0.,0.10530940,0.00390698,-0.00437386,- 0.00200580,0.00390698,-0.00437386,0.00200580,-0.00044690,-0.00058774,0 .,-0.00156161,0.00205032,0.,0.00046281,-0.00052622,0.,-0.05590815,0.04 118791,0.00257932,-0.00483247,0.00091624,-0.00257932,0.00483247,0.0009 1624,0.,0.,0.00047784,0.,0.,0.00251376,0.,0.,0.00053552,0.,0.,0.006635 00,-0.00937161,0.00018512,0.00003141,-0.00937161,0.00018512,-0.0000314 1,-0.12589782,-0.06236436,0.,-0.00154211,-0.00000774,0.,-0.09687976,0. 04963254,0.,-0.00125342,0.00000736,0.,0.23870170,0.00024654,-0.0297223 5,0.02450788,0.00024654,-0.02972235,-0.02450788,-0.06115268,-0.0435372 3,0.,0.00259969,0.00315752,0.,0.04813176,-0.03611383,0.,-0.00243382,0. 00273728,0.,0.01221629,0.15623790,-0.00009701,0.01432748,-0.04488156,0 .00009701,-0.01432748,-0.04488156,0.,0.,-0.00907014,0.,0.,-0.00461040, 0.,0.,-0.00800159,0.,0.,-0.00399302,0.,0.,0.07915868,-0.00937161,0.000 18512,-0.00003141,-0.00937161,0.00018512,0.00003141,-0.00154211,-0.000 00774,0.,-0.12589782,-0.06236436,0.,-0.00125342,0.00000736,0.,-0.09687 976,0.04963254,0.,0.00561462,0.00014568,0.,0.23870170,0.00024654,-0.02 972235,-0.02450788,0.00024654,-0.02972235,0.02450788,0.00259969,0.0031 5752,0.,-0.06115268,-0.04353723,0.,-0.00243382,0.00273728,0.,0.0481317 6,-0.03611383,0.,0.00014568,-0.02303694,0.,0.01221629,0.15623790,0.000 09701,-0.01432748,-0.04488156,-0.00009701,0.01432748,-0.04488156,0.,0. ,-0.00461040,0.,0.,-0.00907014,0.,0.,-0.00399302,0.,0.,-0.00800159,0., 0.,0.03627961,0.,0.,0.07915868||0.,0.,0.00004007,0.,0.,-0.00004007,-0. 00000650,0.00001110,0.,0.00000650,-0.00001110,0.,0.00000165,0.00000934 ,0.,-0.00000165,-0.00000934,0.,-0.00001043,-0.00001041,0.,0.00001043,0 .00001041,0.|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 13:59:56 2019.