Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13344. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mx4417\comp\chk.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ isomer_d_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.97426 -2.75267 0. Br -1.97426 2.75267 0. Cl 0. 0. 1.62715 Cl 0. 0. -1.62715 Cl -1.83595 -2.62969 0. Cl 1.83595 2.62969 0. Al 0. 1.62301 0. Al 0. -1.62301 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.974256 -2.752665 0.000000 2 35 0 -1.974256 2.752665 0.000000 3 17 0 0.000000 0.000000 1.627150 4 17 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.774910 0.000000 3 Cl 3.757987 3.757987 0.000000 4 Cl 3.757987 3.757987 3.254300 0.000000 5 Cl 3.812185 5.384133 3.596330 3.596330 0.000000 6 Cl 5.384133 3.812185 3.596330 3.596330 6.414349 7 Al 4.800436 2.274602 2.298209 2.298209 4.632076 8 Al 2.274602 4.800436 2.298209 2.298209 2.093826 6 7 8 6 Cl 0.000000 7 Al 2.093826 0.000000 8 Al 4.632076 3.246012 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.974256 -2.752665 0.000000 2 35 0 -1.974256 2.752665 0.000000 3 17 0 0.000000 0.000000 1.627150 4 17 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238589 0.2263303 0.1890910 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 823.9225078865 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628814 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37662158. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.40D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.53D-01 1.40D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-02 2.61D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.91D-05 1.89D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.78D-07 1.12D-04. 12 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.62D-10 5.44D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.63D-12 2.13D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.74D-15 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 107 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. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88774 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77932 -0.51123 -0.50843 -0.46392 -0.43350 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40893 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04770 -0.03210 0.01408 0.01980 Alpha virt. eigenvalues -- 0.02802 0.03040 0.05050 0.08432 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16965 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27906 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33676 0.35197 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41236 0.43368 0.44139 0.47423 0.47876 Alpha virt. eigenvalues -- 0.49369 0.52519 0.53262 0.53313 0.53588 Alpha virt. eigenvalues -- 0.54346 0.55205 0.55376 0.58851 0.61793 Alpha virt. eigenvalues -- 0.61935 0.63472 0.63952 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67042 0.68878 0.74324 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86735 0.89812 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05159 1.06558 1.09198 Alpha virt. eigenvalues -- 1.14461 1.25522 1.25843 19.29751 19.40976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.756391 -0.000003 -0.017987 -0.017987 -0.017335 0.000002 2 Br -0.000003 6.756391 -0.017987 -0.017987 0.000002 -0.017335 3 Cl -0.017987 -0.017987 16.883943 -0.050068 -0.018508 -0.018508 4 Cl -0.017987 -0.017987 -0.050068 16.883943 -0.018508 -0.018508 5 Cl -0.017335 0.000002 -0.018508 -0.018508 16.823084 -0.000003 6 Cl 0.000002 -0.017335 -0.018508 -0.018508 -0.000003 16.823084 7 Al -0.001695 0.448369 0.199148 0.199148 -0.004640 0.419875 8 Al 0.448369 -0.001695 0.199148 0.199148 0.419875 -0.004640 7 8 1 Br -0.001695 0.448369 2 Br 0.448369 -0.001695 3 Cl 0.199148 0.199148 4 Cl 0.199148 0.199148 5 Cl -0.004640 0.419875 6 Cl 0.419875 -0.004640 7 Al 11.291003 -0.044112 8 Al -0.044112 11.291003 Mulliken charges: 1 1 Br -0.149755 2 Br -0.149755 3 Cl -0.159181 4 Cl -0.159181 5 Cl -0.183968 6 Cl -0.183968 7 Al 0.492904 8 Al 0.492904 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.149755 2 Br -0.149755 3 Cl -0.159181 4 Cl -0.159181 5 Cl -0.183968 6 Cl -0.183968 7 Al 0.492904 8 Al 0.492904 APT charges: 1 1 Br -0.519491 2 Br -0.519491 3 Cl -0.722482 4 Cl -0.722482 5 Cl -0.580840 6 Cl -0.580840 7 Al 1.822814 8 Al 1.822814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.519491 2 Br -0.519491 3 Cl -0.722482 4 Cl -0.722482 5 Cl -0.580840 6 Cl -0.580840 7 Al 1.822814 8 Al 1.822814 Electronic spatial extent (au): = 2637.2583 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= -114.6696 YY= -116.8687 ZZ= -102.9081 XY= 0.5820 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1875 YY= -5.3865 ZZ= 8.5740 XY= 0.5820 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= -1362.4193 YYYY= -3096.5226 ZZZZ= -521.3386 XXXY= 130.7288 XXXZ= 0.0000 YYYX= 137.6038 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6971 XXZZ= -322.2834 YYZZ= -572.5706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7127 N-N= 8.239225078865D+02 E-N=-7.231273200985D+03 KE= 2.329924163705D+03 Symmetry AG KE= 1.006872105891D+03 Symmetry BG KE= 1.577372922948D+02 Symmetry AU KE= 4.362807589034D+02 Symmetry BU KE= 7.290340066161D+02 Exact polarizability: 118.826 -9.495 117.613 0.000 0.000 78.165 Approx polarizability: 171.688 -13.512 143.218 0.000 0.000 111.046 ******************************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: isomer_d_opt Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.89090 -0.71014 2 Br 1 S Ryd( 5S) 0.00002 19.04869 3 Br 1 px Val( 4p) 1.72697 -0.32595 4 Br 1 px Ryd( 5p) 0.00086 0.56931 5 Br 1 py Val( 4p) 1.85862 -0.31550 6 Br 1 py Ryd( 5p) 0.00036 0.60699 7 Br 1 pz Val( 4p) 1.91941 -0.31196 8 Br 1 pz Ryd( 5p) 0.00023 0.55455 9 Br 2 S Val( 4S) 1.89090 -0.71014 10 Br 2 S Ryd( 5S) 0.00002 19.04869 11 Br 2 px Val( 4p) 1.72697 -0.32595 12 Br 2 px Ryd( 5p) 0.00086 0.56931 13 Br 2 py Val( 4p) 1.85862 -0.31550 14 Br 2 py Ryd( 5p) 0.00036 0.60699 15 Br 2 pz Val( 4p) 1.91941 -0.31196 16 Br 2 pz Ryd( 5p) 0.00023 0.55455 17 Cl 3 S Cor( 1S) 2.00000 -100.72223 18 Cl 3 S Cor( 2S) 1.99979 -10.05693 19 Cl 3 S Val( 3S) 1.86631 -1.13327 20 Cl 3 S Ryd( 4S) 0.00066 0.70258 21 Cl 3 px Cor( 2p) 1.99999 -7.27664 22 Cl 3 px Val( 3p) 1.95178 -0.39688 23 Cl 3 px Ryd( 4p) 0.00011 0.51186 24 Cl 3 py Cor( 2p) 1.99994 -7.28054 25 Cl 3 py Val( 3p) 1.76402 -0.41548 26 Cl 3 py Ryd( 4p) 0.00017 0.64059 27 Cl 3 pz Cor( 2p) 1.99997 -7.27987 28 Cl 3 pz Val( 3p) 1.84085 -0.42390 29 Cl 3 pz Ryd( 4p) 0.00024 0.52245 30 Cl 3 dxy Ryd( 3d) 0.00028 0.80968 31 Cl 3 dxz Ryd( 3d) 0.00120 0.80846 32 Cl 3 dyz Ryd( 3d) 0.00347 0.96154 33 Cl 3 dx2y2 Ryd( 3d) 0.00048 0.86050 34 Cl 3 dz2 Ryd( 3d) 0.00193 0.83363 35 Cl 4 S Cor( 1S) 2.00000 -100.72223 36 Cl 4 S Cor( 2S) 1.99979 -10.05693 37 Cl 4 S Val( 3S) 1.86631 -1.13327 38 Cl 4 S Ryd( 4S) 0.00066 0.70258 39 Cl 4 px Cor( 2p) 1.99999 -7.27664 40 Cl 4 px Val( 3p) 1.95178 -0.39688 41 Cl 4 px Ryd( 4p) 0.00011 0.51186 42 Cl 4 py Cor( 2p) 1.99994 -7.28054 43 Cl 4 py Val( 3p) 1.76402 -0.41548 44 Cl 4 py Ryd( 4p) 0.00017 0.64059 45 Cl 4 pz Cor( 2p) 1.99997 -7.27987 46 Cl 4 pz Val( 3p) 1.84085 -0.42390 47 Cl 4 pz Ryd( 4p) 0.00024 0.52245 48 Cl 4 dxy Ryd( 3d) 0.00028 0.80968 49 Cl 4 dxz Ryd( 3d) 0.00120 0.80846 50 Cl 4 dyz Ryd( 3d) 0.00347 0.96154 51 Cl 4 dx2y2 Ryd( 3d) 0.00048 0.86050 52 Cl 4 dz2 Ryd( 3d) 0.00193 0.83363 53 Cl 5 S Cor( 1S) 2.00000 -100.87470 54 Cl 5 S Cor( 2S) 1.99977 -9.78041 55 Cl 5 S Val( 3S) 1.88589 -1.09761 56 Cl 5 S Ryd( 4S) 0.00018 0.68557 57 Cl 5 px Cor( 2p) 1.99995 -7.22523 58 Cl 5 px Val( 3p) 1.78601 -0.36853 59 Cl 5 px Ryd( 4p) 0.00113 0.49295 60 Cl 5 py Cor( 2p) 1.99997 -7.22289 61 Cl 5 py Val( 3p) 1.88520 -0.34926 62 Cl 5 py Ryd( 4p) 0.00044 0.55283 63 Cl 5 pz Cor( 2p) 1.99999 -7.22207 64 Cl 5 pz Val( 3p) 1.92294 -0.34330 65 Cl 5 pz Ryd( 4p) 0.00035 0.50875 66 Cl 5 dxy Ryd( 3d) 0.00221 0.97731 67 Cl 5 dxz Ryd( 3d) 0.00098 0.87872 68 Cl 5 dyz Ryd( 3d) 0.00032 0.85918 69 Cl 5 dx2y2 Ryd( 3d) 0.00169 0.92656 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90601 71 Cl 6 S Cor( 1S) 2.00000 -100.87470 72 Cl 6 S Cor( 2S) 1.99977 -9.78041 73 Cl 6 S Val( 3S) 1.88589 -1.09761 74 Cl 6 S Ryd( 4S) 0.00018 0.68557 75 Cl 6 px Cor( 2p) 1.99995 -7.22523 76 Cl 6 px Val( 3p) 1.78601 -0.36853 77 Cl 6 px Ryd( 4p) 0.00113 0.49295 78 Cl 6 py Cor( 2p) 1.99997 -7.22289 79 Cl 6 py Val( 3p) 1.88520 -0.34926 80 Cl 6 py Ryd( 4p) 0.00044 0.55283 81 Cl 6 pz Cor( 2p) 1.99999 -7.22207 82 Cl 6 pz Val( 3p) 1.92294 -0.34330 83 Cl 6 pz Ryd( 4p) 0.00035 0.50875 84 Cl 6 dxy Ryd( 3d) 0.00221 0.97731 85 Cl 6 dxz Ryd( 3d) 0.00098 0.87872 86 Cl 6 dyz Ryd( 3d) 0.00032 0.85918 87 Cl 6 dx2y2 Ryd( 3d) 0.00169 0.92656 88 Cl 6 dz2 Ryd( 3d) 0.00084 0.90601 89 Al 7 S Cor( 1S) 2.00000 -55.60934 90 Al 7 S Cor( 2S) 1.99944 -4.77028 91 Al 7 S Val( 3S) 0.63385 -0.22835 92 Al 7 S Ryd( 4S) 0.00112 0.18497 93 Al 7 px Cor( 2p) 1.99996 -2.79910 94 Al 7 px Val( 3p) 0.35498 -0.00059 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) 0.32233 -0.04332 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) 0.29870 -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 0.50171 105 Al 7 dx2y2 Ryd( 3d) 0.01518 0.46990 106 Al 7 dz2 Ryd( 3d) 0.00509 0.46660 107 Al 8 S Cor( 1S) 2.00000 -55.60934 108 Al 8 S Cor( 2S) 1.99944 -4.77028 109 Al 8 S Val( 3S) 0.63385 -0.22835 110 Al 8 S Ryd( 4S) 0.00112 0.18497 111 Al 8 px Cor( 2p) 1.99996 -2.79910 112 Al 8 px Val( 3p) 0.35498 -0.00059 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) 0.32233 -0.04332 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) 0.29870 -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 0.50171 123 Al 8 dx2y2 Ryd( 3d) 0.01518 0.46990 124 Al 8 dz2 Ryd( 3d) 0.00509 0.46660 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.39737 28.00000 7.39590 0.00147 35.39737 Br 2 -0.39737 28.00000 7.39590 0.00147 35.39737 Cl 3 -0.43118 9.99969 7.42297 0.00853 17.43118 Cl 4 -0.43118 9.99969 7.42297 0.00853 17.43118 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Al 7 1.31641 9.99924 1.60986 0.07450 11.68359 Al 8 1.31641 9.99924 1.60986 0.07450 11.68359 ======================================================================= * Total * 0.00000 115.99721 47.81750 0.18529 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81750 ( 99.6198% of 48) Natural Minimal Basis 163.81471 ( 99.8870% of 164) Natural Rydberg Basis 0.18529 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.89)4p( 5.50) Br 2 [core]4S( 1.89)4p( 5.50) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.96706 1.03294 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 46.96987 ( 97.854% of 48) ================== ============================ Total Lewis 162.96706 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84695 ( 0.516% of 164) Rydberg non-Lewis 0.18599 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03294 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96928) BD ( 1)Br 1 -Al 8 ( 78.90%) 0.8882*Br 1 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7639 0.0226 -0.4465 -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 -0.5445 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 2. (1.96928) BD ( 1)Br 2 -Al 7 ( 78.90%) 0.8882*Br 2 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7639 0.0226 -0.4465 -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 0.5445 -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 3. (1.96824) BD ( 1)Cl 3 -Al 7 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 ( 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 0.0446 4. (1.96824) BD ( 1)Cl 3 -Al 8 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 ( 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 -0.0446 5. (1.96824) BD ( 1)Cl 4 -Al 7 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 0.5214 -0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 ( 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 0.0446 6. (1.96824) BD ( 1)Cl 4 -Al 8 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 -0.0057 0.0000 0.0000 0.7064 0.0006 0.0000 -0.5214 0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 ( 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 -0.0446 7. (1.97671) BD ( 1)Cl 5 -Al 8 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 ( 17.32%) 0.4162*Al 8 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0701 8. (1.97671) BD ( 1)Cl 6 -Al 7 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 0.7352 -0.0235 0.0000 0.4088 -0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 ( 17.32%) 0.4162*Al 7 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 -0.6981 -0.0448 0.0000 -0.4292 -0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0701 9. (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 10. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99994) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (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 15. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99994) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.97996) LP ( 1)Br 1 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.4136 0.0017 -0.2143 -0.0009 0.0000 0.0000 40. (1.92815) LP ( 2)Br 1 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.4950 0.0043 -0.8686 0.0077 0.0000 0.0000 41. (1.91960) LP ( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 42. (1.97996) LP ( 1)Br 2 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.4136 -0.0017 0.2143 0.0009 0.0000 0.0000 43. (1.92815) LP ( 2)Br 2 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.4950 -0.0043 0.8686 -0.0077 0.0000 0.0000 44. (1.91960) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0099 45. (1.98243) LP ( 1)Cl 3 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 46. (1.95289) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0003 0.0000 0.0000 47. (1.98243) LP ( 1)Cl 4 s( 54.47%)p 0.84( 45.50%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 0.0000 0.0000 0.0000 -0.0004 -0.0171 48. (1.95289) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9997 0.0057 0.0000 0.0080 0.0002 0.0000 0.0000 0.0000 0.0000 0.0231 0.0003 0.0000 0.0000 49. (1.98350) LP ( 1)Cl 5 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 -0.0002 -0.4755 0.0076 -0.0001 -0.2526 0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 50. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.4809 0.0052 0.0000 -0.8763 -0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 51. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 0.0218 0.0122 0.0000 0.0000 52. (1.98350) LP ( 1)Cl 6 s( 70.99%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0002 0.4755 -0.0076 0.0001 0.2526 -0.0034 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0060 0.0066 53. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.4809 -0.0052 0.0000 0.8763 0.0096 0.0000 0.0000 0.0000 -0.0126 0.0000 0.0000 0.0215 0.0004 54. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0116 0.0000 -0.0218 -0.0122 0.0000 0.0000 55. (0.00007) RY*( 1)Br 1 s( 13.28%)p 6.53( 86.72%) 56. (0.00005) RY*( 2)Br 1 s( 2.65%)p36.75( 97.35%) 57. (0.00004) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 58. (0.00001) RY*( 4)Br 1 s( 84.08%)p 0.19( 15.92%) 59. (0.00007) RY*( 1)Br 2 s( 13.28%)p 6.53( 86.72%) 60. (0.00005) RY*( 2)Br 2 s( 2.65%)p36.75( 97.35%) 61. (0.00004) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 62. (0.00001) RY*( 4)Br 2 s( 84.08%)p 0.19( 15.92%) 63. (0.00039) RY*( 1)Cl 3 s( 0.34%)p26.56( 8.98%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2988 -0.1195 0.0000 0.0000 -0.4448 -0.8335 64. (0.00035) RY*( 2)Cl 3 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 0.4002 0.0000 0.0000 0.0884 0.0903 65. (0.00026) RY*( 3)Cl 3 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0134 0.0000 0.0419 -0.3060 0.0000 0.0000 0.0000 0.0000 -0.0499 0.9497 0.0000 0.0000 66. (0.00026) RY*( 4)Cl 3 s( 10.65%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 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 67. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.49%)d 1.11( 52.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0356 0.0000 -0.0076 -0.6879 0.0000 0.0000 0.0000 0.0000 0.7007 -0.1850 0.0000 0.0000 68. (0.00014) RY*( 6)Cl 3 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0220 0.6086 -0.0394 0.0000 0.0000 -0.6843 0.1770 69. (0.00014) RY*( 7)Cl 3 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1090 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 0.7094 0.2479 0.0000 0.0000 70. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 71. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 72. (0.00039) RY*( 1)Cl 4 s( 0.34%)p26.56( 8.98%)d99.99( 90.69%) 0.0000 0.0000 -0.0006 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.2988 -0.1195 0.0000 0.0000 -0.4448 -0.8335 73. (0.00035) RY*( 2)Cl 4 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 0.4002 0.0000 0.0000 0.0884 0.0903 74. (0.00026) RY*( 3)Cl 4 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.0134 0.0000 -0.0419 0.3060 0.0000 0.0000 0.0000 0.0000 -0.0499 0.9497 0.0000 0.0000 75. (0.00026) RY*( 4)Cl 4 s( 10.65%)p 0.32( 3.39%)d 8.07( 85.96%) 0.0000 0.0000 0.0003 0.3264 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 76. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.49%)d 1.11( 52.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0165 0.0356 0.0000 0.0076 0.6879 0.0000 0.0000 0.0000 0.0000 0.7007 -0.1850 0.0000 0.0000 77. (0.00014) RY*( 6)Cl 4 s( 12.79%)p 2.90( 37.09%)d 3.92( 50.12%) 0.0000 0.0000 -0.0091 0.3575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6086 -0.0394 0.0000 0.0000 -0.6843 0.1770 78. (0.00014) RY*( 7)Cl 4 s( 0.00%)p 1.00( 43.53%)d 1.30( 56.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.1090 0.0000 0.0103 0.6504 0.0000 0.0000 0.0000 0.0000 -0.7094 -0.2479 0.0000 0.0000 79. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 80. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 81. (0.00027) RY*( 1)Cl 5 s( 60.56%)p 0.15( 9.10%)d 0.50( 30.34%) 0.0000 0.0000 0.0013 0.7782 0.0000 0.0129 0.1275 0.0000 -0.0109 0.2729 0.0000 0.0000 0.0000 0.3331 0.0000 0.0000 -0.4248 0.1097 82. (0.00015) RY*( 2)Cl 5 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2818 0.0000 -0.0290 -0.2297 0.0000 -0.0064 0.4107 0.0000 0.0000 0.0000 0.1528 0.0000 0.0000 0.7360 -0.3648 83. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 -0.6508 -0.3413 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 1.18%)p50.30( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 0.0266 0.7103 0.0000 0.0292 0.2948 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2409 0.2277 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 86. (0.00004) RY*( 6)Cl 5 s( 7.19%)p10.01( 71.91%)d 2.91( 20.90%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 3.88%)d24.78( 96.12%) 88. (0.00001) RY*( 8)Cl 5 s( 19.44%)p 1.26( 24.47%)d 2.88( 56.09%) 89. (0.00001) RY*( 9)Cl 5 s( 3.70%)p 3.57( 13.22%)d22.45( 83.07%) 90. (0.00027) RY*( 1)Cl 6 s( 60.56%)p 0.15( 9.10%)d 0.50( 30.34%) 0.0000 0.0000 0.0013 0.7782 0.0000 -0.0129 -0.1275 0.0000 0.0109 -0.2729 0.0000 0.0000 0.0000 0.3331 0.0000 0.0000 -0.4248 0.1097 91. (0.00015) RY*( 2)Cl 6 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.81%) 0.0000 0.0000 -0.0082 0.2818 0.0000 0.0290 0.2297 0.0000 0.0064 -0.4107 0.0000 0.0000 0.0000 0.1528 0.0000 0.0000 0.7360 -0.3648 92. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.00%)d 1.17( 54.00%) 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 0.6508 0.3413 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 1.18%)p50.30( 59.31%)d33.51( 39.51%) 0.0000 0.0000 0.0100 0.1081 0.0000 -0.0266 -0.7103 0.0000 -0.0292 -0.2948 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.2409 0.2277 94. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.18%)d 0.99( 49.82%) 95. (0.00004) RY*( 6)Cl 6 s( 7.19%)p10.01( 71.91%)d 2.91( 20.90%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 3.88%)d24.78( 96.12%) 97. (0.00001) RY*( 8)Cl 6 s( 19.44%)p 1.26( 24.47%)d 2.88( 56.09%) 98. (0.00001) RY*( 9)Cl 6 s( 3.70%)p 3.57( 13.22%)d22.45( 83.07%) 99. (0.02588) RY*( 1)Al 7 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.0073 0.0365 0.0000 0.1987 -0.4036 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8417 0.2897 100. (0.02303) RY*( 2)Al 7 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3868 0.0000 0.0307 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 0.5795 0.0000 -0.0073 0.0091 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 102. (0.00828) RY*( 4)Al 7 s( 0.00%)p 1.00( 1.19%)d82.97( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1091 0.0000 0.9939 0.0131 0.0000 0.0000 103. (0.00520) RY*( 5)Al 7 s( 1.93%)p33.53( 64.81%)d17.20( 33.25%) 0.0000 0.0000 0.0071 0.1389 0.0000 0.0395 0.7303 0.0000 -0.0049 -0.3364 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1953 0.0914 104. (0.00311) RY*( 6)Al 7 s( 4.61%)p10.41( 47.99%)d10.28( 47.40%) 0.0000 0.0000 0.0173 0.2140 0.0000 -0.0166 -0.3338 0.0000 0.0016 -0.6068 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 0.4560 0.4635 105. (0.00206) RY*( 7)Al 7 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 -0.1055 0.3925 0.0000 0.0000 106. (0.00187) RY*( 8)Al 7 s( 8.16%)p 3.04( 24.79%)d 8.22( 67.06%) 0.0000 0.0000 -0.0222 0.2847 0.0000 -0.0032 -0.1156 0.0000 -0.0559 -0.4810 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0580 -0.8148 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 -0.0072 0.0000 0.0340 0.3497 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0947 0.1215 108. (0.02588) RY*( 1)Al 8 s( 0.14%)p99.99( 20.38%)d99.99( 79.49%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.0073 -0.0365 0.0000 -0.1987 0.4036 0.0000 0.0000 0.0000 0.0495 0.0000 0.0000 -0.8417 0.2897 109. (0.02303) RY*( 2)Al 8 s( 0.00%)p 1.00( 19.84%)d 4.04( 80.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3868 0.0000 0.0307 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 -0.5795 0.0000 0.0073 -0.0091 0.0000 0.0000 0.0000 0.7931 0.0000 0.0000 0.0578 -0.0283 111. (0.00828) RY*( 4)Al 8 s( 0.00%)p 1.00( 1.19%)d82.97( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 -0.1091 0.0000 0.9939 0.0131 0.0000 0.0000 112. (0.00520) RY*( 5)Al 8 s( 1.93%)p33.53( 64.81%)d17.20( 33.25%) 0.0000 0.0000 0.0071 0.1389 0.0000 -0.0395 -0.7303 0.0000 0.0049 0.3364 0.0000 0.0000 0.0000 -0.5348 0.0000 0.0000 0.1953 0.0914 113. (0.00311) RY*( 6)Al 8 s( 4.61%)p10.41( 47.99%)d10.28( 47.40%) 0.0000 0.0000 0.0173 0.2140 0.0000 0.0166 0.3338 0.0000 -0.0016 0.6068 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 0.4560 0.4635 114. (0.00206) RY*( 7)Al 8 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0240 0.9134 0.0000 0.1055 -0.3925 0.0000 0.0000 115. (0.00187) RY*( 8)Al 8 s( 8.16%)p 3.04( 24.79%)d 8.22( 67.06%) 0.0000 0.0000 -0.0222 0.2847 0.0000 0.0032 0.1156 0.0000 0.0559 0.4810 0.0000 0.0000 0.0000 0.0581 0.0000 0.0000 -0.0580 -0.8148 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 0.0072 0.0000 -0.0340 -0.3497 0.0000 0.0000 0.0000 -0.0033 0.0000 0.0000 -0.0947 0.1215 117. (0.07479) BD*( 1)Br 1 -Al 8 ( 21.10%) 0.4594*Br 1 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 -0.7639 -0.0226 0.4465 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 0.5445 -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 118. (0.07479) BD*( 1)Br 2 -Al 7 ( 21.10%) 0.4594*Br 2 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 -0.7639 -0.0226 0.4465 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 -0.5445 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 119. (0.13486) BD*( 1)Cl 3 -Al 7 ( 12.06%) 0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 -0.7064 -0.0006 0.0000 0.5214 -0.0048 0.0002 -0.0002 0.0310 0.0102 -0.0175 ( 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 -0.0446 120. (0.13486) BD*( 1)Cl 3 -Al 8 ( 12.06%) 0.3472*Cl 3 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 -0.7064 -0.0006 0.0000 -0.5214 0.0048 -0.0002 -0.0002 0.0310 -0.0102 0.0175 ( 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 0.0446 121. (0.13486) BD*( 1)Cl 4 -Al 7 ( 12.06%) 0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.0057 0.0000 0.0000 -0.7064 -0.0006 0.0000 -0.5214 0.0048 0.0002 0.0002 -0.0310 0.0102 -0.0175 ( 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 -0.0446 122. (0.13486) BD*( 1)Cl 4 -Al 8 ( 12.06%) 0.3472*Cl 4 s( 22.77%)p 3.39( 77.09%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.0057 0.0000 0.0000 -0.7064 -0.0006 0.0000 0.5214 -0.0048 -0.0002 0.0002 -0.0310 -0.0102 0.0175 ( 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 0.0446 123. (0.07896) BD*( 1)Cl 5 -Al 8 ( 17.32%) 0.4162*Cl 5 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.7352 0.0235 0.0000 -0.4088 0.0095 0.0000 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0194 0.0212 ( 82.68%) -0.9093*Al 8 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5472 0.0127 0.0000 0.6981 0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 -0.1173 0.0000 0.0000 -0.0874 0.0701 124. (0.07896) BD*( 1)Cl 6 -Al 7 ( 17.32%) 0.4162*Cl 6 s( 28.99%)p 2.44( 70.83%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.7352 0.0235 0.0000 -0.4088 0.0095 0.0000 0.0000 0.0000 0.0321 0.0000 0.0000 0.0194 -0.0212 ( 82.68%) -0.9093*Al 7 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5472 -0.0127 0.0000 0.6981 0.0448 0.0000 0.4292 0.0243 0.0000 0.0000 0.0000 0.1173 0.0000 0.0000 0.0874 -0.0701 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 -Al 8 90.0 150.2 -- -- -- 90.0 327.7 2.6 2. BD ( 1)Br 2 -Al 7 90.0 330.2 -- -- -- 90.0 147.7 2.6 3. BD ( 1)Cl 3 -Al 7 135.1 90.0 126.2 90.5 8.9 36.9 269.6 8.0 4. BD ( 1)Cl 3 -Al 8 135.1 270.0 126.2 270.5 8.9 36.9 89.6 8.0 5. BD ( 1)Cl 4 -Al 7 44.9 90.0 53.8 90.5 8.9 143.1 269.6 8.0 6. BD ( 1)Cl 4 -Al 8 44.9 270.0 53.8 270.5 8.9 143.1 89.6 8.0 7. BD ( 1)Cl 5 -Al 8 90.0 28.7 -- -- -- 90.0 211.4 2.7 8. BD ( 1)Cl 6 -Al 7 90.0 208.7 -- -- -- 90.0 31.4 2.7 40. LP ( 2)Br 1 -- -- 90.0 240.3 -- -- -- -- 41. LP ( 3)Br 1 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Br 2 -- -- 90.0 60.3 -- -- -- -- 44. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Cl 3 -- -- 90.0 0.5 -- -- -- -- 47. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Cl 4 -- -- 90.0 0.5 -- -- -- -- 49. LP ( 1)Cl 5 -- -- 90.0 208.0 -- -- -- -- 50. LP ( 2)Cl 5 -- -- 90.0 298.8 -- -- -- -- 51. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 6 -- -- 90.0 28.0 -- -- -- -- 53. LP ( 2)Cl 6 -- -- 90.0 118.8 -- -- -- -- 54. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Cl 3 -Al 7 135.1 90.0 126.2 90.5 8.9 36.9 269.6 8.0 120. BD*( 1)Cl 3 -Al 8 135.1 270.0 126.2 270.5 8.9 36.9 89.6 8.0 121. BD*( 1)Cl 4 -Al 7 44.9 90.0 53.8 90.5 8.9 143.1 269.6 8.0 122. BD*( 1)Cl 4 -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)Br 1 -Al 8 /120. BD*( 1)Cl 3 -Al 8 2.72 0.58 0.036 1. BD ( 1)Br 1 -Al 8 /122. BD*( 1)Cl 4 -Al 8 2.72 0.58 0.036 1. BD ( 1)Br 1 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.85 0.66 0.032 2. BD ( 1)Br 2 -Al 7 /119. BD*( 1)Cl 3 -Al 7 2.72 0.58 0.036 2. BD ( 1)Br 2 -Al 7 /121. BD*( 1)Cl 4 -Al 7 2.72 0.58 0.036 2. BD ( 1)Br 2 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.85 0.66 0.032 3. BD ( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 3. BD ( 1)Cl 3 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 3. BD ( 1)Cl 3 -Al 7 /117. BD*( 1)Br 1 -Al 8 0.81 0.79 0.023 3. BD ( 1)Cl 3 -Al 7 /118. BD*( 1)Br 2 -Al 7 1.23 0.79 0.028 3. BD ( 1)Cl 3 -Al 7 /120. BD*( 1)Cl 3 -Al 8 0.89 0.70 0.023 3. BD ( 1)Cl 3 -Al 7 /121. BD*( 1)Cl 4 -Al 7 2.87 0.70 0.041 3. BD ( 1)Cl 3 -Al 7 /122. BD*( 1)Cl 4 -Al 8 2.32 0.70 0.037 3. BD ( 1)Cl 3 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.51 0.78 0.018 3. BD ( 1)Cl 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.13 0.78 0.027 4. BD ( 1)Cl 3 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 4. BD ( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 4. BD ( 1)Cl 3 -Al 8 /117. BD*( 1)Br 1 -Al 8 1.23 0.79 0.028 4. BD ( 1)Cl 3 -Al 8 /118. BD*( 1)Br 2 -Al 7 0.81 0.79 0.023 4. BD ( 1)Cl 3 -Al 8 /119. BD*( 1)Cl 3 -Al 7 0.89 0.70 0.023 4. BD ( 1)Cl 3 -Al 8 /121. BD*( 1)Cl 4 -Al 7 2.32 0.70 0.037 4. BD ( 1)Cl 3 -Al 8 /122. BD*( 1)Cl 4 -Al 8 2.87 0.70 0.041 4. BD ( 1)Cl 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.13 0.78 0.027 4. BD ( 1)Cl 3 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.51 0.78 0.018 5. BD ( 1)Cl 4 -Al 7 /100. RY*( 2)Al 7 0.54 1.06 0.021 5. BD ( 1)Cl 4 -Al 7 /114. RY*( 7)Al 8 0.53 0.88 0.019 5. BD ( 1)Cl 4 -Al 7 /117. BD*( 1)Br 1 -Al 8 0.81 0.79 0.023 5. BD ( 1)Cl 4 -Al 7 /118. BD*( 1)Br 2 -Al 7 1.23 0.79 0.028 5. BD ( 1)Cl 4 -Al 7 /119. BD*( 1)Cl 3 -Al 7 2.87 0.70 0.041 5. BD ( 1)Cl 4 -Al 7 /120. BD*( 1)Cl 3 -Al 8 2.32 0.70 0.037 5. BD ( 1)Cl 4 -Al 7 /122. BD*( 1)Cl 4 -Al 8 0.89 0.70 0.023 5. BD ( 1)Cl 4 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.51 0.78 0.018 5. BD ( 1)Cl 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.13 0.78 0.027 6. BD ( 1)Cl 4 -Al 8 /105. RY*( 7)Al 7 0.53 0.88 0.019 6. BD ( 1)Cl 4 -Al 8 /109. RY*( 2)Al 8 0.54 1.06 0.021 6. BD ( 1)Cl 4 -Al 8 /117. BD*( 1)Br 1 -Al 8 1.23 0.79 0.028 6. BD ( 1)Cl 4 -Al 8 /118. BD*( 1)Br 2 -Al 7 0.81 0.79 0.023 6. BD ( 1)Cl 4 -Al 8 /119. BD*( 1)Cl 3 -Al 7 2.32 0.70 0.037 6. BD ( 1)Cl 4 -Al 8 /120. BD*( 1)Cl 3 -Al 8 2.87 0.70 0.041 6. BD ( 1)Cl 4 -Al 8 /121. BD*( 1)Cl 4 -Al 7 0.89 0.70 0.023 6. BD ( 1)Cl 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.13 0.78 0.027 6. BD ( 1)Cl 4 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.51 0.78 0.018 7. BD ( 1)Cl 5 -Al 8 /110. RY*( 3)Al 8 0.90 1.10 0.028 7. BD ( 1)Cl 5 -Al 8 /117. BD*( 1)Br 1 -Al 8 0.92 0.84 0.025 7. BD ( 1)Cl 5 -Al 8 /120. BD*( 1)Cl 3 -Al 8 1.75 0.75 0.033 7. BD ( 1)Cl 5 -Al 8 /122. BD*( 1)Cl 4 -Al 8 1.75 0.75 0.033 8. BD ( 1)Cl 6 -Al 7 /101. RY*( 3)Al 7 0.90 1.10 0.028 8. BD ( 1)Cl 6 -Al 7 /118. BD*( 1)Br 2 -Al 7 0.92 0.84 0.025 8. BD ( 1)Cl 6 -Al 7 /119. BD*( 1)Cl 3 -Al 7 1.75 0.75 0.033 8. BD ( 1)Cl 6 -Al 7 /121. BD*( 1)Cl 4 -Al 7 1.75 0.75 0.033 10. CR ( 2)Cl 3 / 99. RY*( 1)Al 7 0.51 10.44 0.065 10. CR ( 2)Cl 3 /100. RY*( 2)Al 7 0.73 10.45 0.079 10. CR ( 2)Cl 3 /108. RY*( 1)Al 8 0.51 10.44 0.065 10. CR ( 2)Cl 3 /109. RY*( 2)Al 8 0.73 10.45 0.079 15. CR ( 2)Cl 4 / 99. RY*( 1)Al 7 0.51 10.44 0.065 15. CR ( 2)Cl 4 /100. RY*( 2)Al 7 0.73 10.45 0.079 15. CR ( 2)Cl 4 /108. RY*( 1)Al 8 0.51 10.44 0.065 15. CR ( 2)Cl 4 /109. RY*( 2)Al 8 0.73 10.45 0.079 20. CR ( 2)Cl 5 /108. RY*( 1)Al 8 0.54 10.17 0.066 20. CR ( 2)Cl 5 /110. RY*( 3)Al 8 2.00 10.16 0.128 20. CR ( 2)Cl 5 /113. RY*( 6)Al 8 0.66 10.07 0.073 25. CR ( 2)Cl 6 / 99. RY*( 1)Al 7 0.54 10.17 0.066 25. CR ( 2)Cl 6 /101. RY*( 3)Al 7 2.00 10.16 0.128 25. CR ( 2)Cl 6 /104. RY*( 6)Al 7 0.66 10.07 0.073 30. CR ( 2)Al 7 /120. BD*( 1)Cl 3 -Al 8 0.94 4.80 0.062 30. CR ( 2)Al 7 /122. BD*( 1)Cl 4 -Al 8 0.94 4.80 0.062 35. CR ( 2)Al 8 /119. BD*( 1)Cl 3 -Al 7 0.94 4.80 0.062 35. CR ( 2)Al 8 /121. BD*( 1)Cl 4 -Al 7 0.94 4.80 0.062 39. LP ( 1)Br 1 / 55. RY*( 1)Br 1 0.66 4.32 0.048 39. LP ( 1)Br 1 / 58. RY*( 4)Br 1 0.86 16.36 0.106 39. LP ( 1)Br 1 /108. RY*( 1)Al 8 0.59 1.01 0.022 39. LP ( 1)Br 1 /110. RY*( 3)Al 8 1.42 1.00 0.034 39. LP ( 1)Br 1 /112. RY*( 5)Al 8 1.51 0.97 0.034 39. LP ( 1)Br 1 /123. BD*( 1)Cl 5 -Al 8 0.90 0.73 0.023 40. LP ( 2)Br 1 /108. RY*( 1)Al 8 1.56 0.70 0.030 40. LP ( 2)Br 1 /113. RY*( 6)Al 8 0.57 0.59 0.017 40. LP ( 2)Br 1 /120. BD*( 1)Cl 3 -Al 8 2.81 0.34 0.028 40. LP ( 2)Br 1 /122. BD*( 1)Cl 4 -Al 8 2.81 0.34 0.028 40. LP ( 2)Br 1 /123. BD*( 1)Cl 5 -Al 8 6.03 0.42 0.045 41. LP ( 3)Br 1 /109. RY*( 2)Al 8 0.97 0.70 0.024 41. LP ( 3)Br 1 /111. RY*( 4)Al 8 1.25 0.71 0.027 41. LP ( 3)Br 1 /120. BD*( 1)Cl 3 -Al 8 5.96 0.34 0.041 41. LP ( 3)Br 1 /122. BD*( 1)Cl 4 -Al 8 5.96 0.34 0.041 42. LP ( 1)Br 2 / 59. RY*( 1)Br 2 0.66 4.32 0.048 42. LP ( 1)Br 2 / 62. RY*( 4)Br 2 0.86 16.36 0.106 42. LP ( 1)Br 2 / 99. RY*( 1)Al 7 0.59 1.01 0.022 42. LP ( 1)Br 2 /101. RY*( 3)Al 7 1.42 1.00 0.034 42. LP ( 1)Br 2 /103. RY*( 5)Al 7 1.51 0.97 0.034 42. LP ( 1)Br 2 /124. BD*( 1)Cl 6 -Al 7 0.90 0.73 0.023 43. LP ( 2)Br 2 / 99. RY*( 1)Al 7 1.56 0.70 0.030 43. LP ( 2)Br 2 /104. RY*( 6)Al 7 0.57 0.59 0.017 43. LP ( 2)Br 2 /119. BD*( 1)Cl 3 -Al 7 2.81 0.34 0.028 43. LP ( 2)Br 2 /121. BD*( 1)Cl 4 -Al 7 2.81 0.34 0.028 43. LP ( 2)Br 2 /124. BD*( 1)Cl 6 -Al 7 6.03 0.42 0.045 44. LP ( 3)Br 2 /100. RY*( 2)Al 7 0.97 0.70 0.024 44. LP ( 3)Br 2 /102. RY*( 4)Al 7 1.25 0.71 0.027 44. LP ( 3)Br 2 /119. BD*( 1)Cl 3 -Al 7 5.96 0.34 0.041 44. LP ( 3)Br 2 /121. BD*( 1)Cl 4 -Al 7 5.96 0.34 0.041 45. LP ( 1)Cl 3 / 99. RY*( 1)Al 7 0.54 1.19 0.023 45. LP ( 1)Cl 3 /100. RY*( 2)Al 7 1.00 1.20 0.031 45. LP ( 1)Cl 3 /108. RY*( 1)Al 8 0.54 1.19 0.023 45. LP ( 1)Cl 3 /109. RY*( 2)Al 8 1.00 1.20 0.031 46. LP ( 2)Cl 3 /117. BD*( 1)Br 1 -Al 8 3.14 0.51 0.036 46. LP ( 2)Cl 3 /118. BD*( 1)Br 2 -Al 7 3.14 0.51 0.036 46. LP ( 2)Cl 3 /123. BD*( 1)Cl 5 -Al 8 2.94 0.51 0.035 46. LP ( 2)Cl 3 /124. BD*( 1)Cl 6 -Al 7 2.94 0.51 0.035 47. LP ( 1)Cl 4 / 99. RY*( 1)Al 7 0.54 1.19 0.023 47. LP ( 1)Cl 4 /100. RY*( 2)Al 7 1.00 1.20 0.031 47. LP ( 1)Cl 4 /108. RY*( 1)Al 8 0.54 1.19 0.023 47. LP ( 1)Cl 4 /109. RY*( 2)Al 8 1.00 1.20 0.031 48. LP ( 2)Cl 4 /117. BD*( 1)Br 1 -Al 8 3.14 0.51 0.036 48. LP ( 2)Cl 4 /118. BD*( 1)Br 2 -Al 7 3.14 0.51 0.036 48. LP ( 2)Cl 4 /123. BD*( 1)Cl 5 -Al 8 2.94 0.51 0.035 48. LP ( 2)Cl 4 /124. BD*( 1)Cl 6 -Al 7 2.94 0.51 0.035 49. LP ( 1)Cl 5 /108. RY*( 1)Al 8 0.60 1.28 0.025 49. LP ( 1)Cl 5 /110. RY*( 3)Al 8 2.50 1.26 0.050 49. LP ( 1)Cl 5 /113. RY*( 6)Al 8 0.92 1.17 0.029 49. LP ( 1)Cl 5 /117. BD*( 1)Br 1 -Al 8 1.23 1.00 0.032 50. LP ( 2)Cl 5 / 55. RY*( 1)Br 1 0.65 4.04 0.047 50. LP ( 2)Cl 5 / 58. RY*( 4)Br 1 0.82 16.07 0.104 50. LP ( 2)Cl 5 /108. RY*( 1)Al 8 2.50 0.73 0.038 50. LP ( 2)Cl 5 /110. RY*( 3)Al 8 0.72 0.72 0.020 50. LP ( 2)Cl 5 /117. BD*( 1)Br 1 -Al 8 7.37 0.45 0.052 50. LP ( 2)Cl 5 /120. BD*( 1)Cl 3 -Al 8 3.14 0.37 0.031 50. LP ( 2)Cl 5 /122. BD*( 1)Cl 4 -Al 8 3.14 0.37 0.031 51. LP ( 3)Cl 5 /109. RY*( 2)Al 8 1.30 0.73 0.028 51. LP ( 3)Cl 5 /111. RY*( 4)Al 8 1.92 0.75 0.034 51. LP ( 3)Cl 5 /120. BD*( 1)Cl 3 -Al 8 6.24 0.37 0.044 51. LP ( 3)Cl 5 /122. BD*( 1)Cl 4 -Al 8 6.24 0.37 0.044 52. LP ( 1)Cl 6 / 99. RY*( 1)Al 7 0.60 1.28 0.025 52. LP ( 1)Cl 6 /101. RY*( 3)Al 7 2.50 1.26 0.050 52. LP ( 1)Cl 6 /104. RY*( 6)Al 7 0.92 1.17 0.029 52. LP ( 1)Cl 6 /118. BD*( 1)Br 2 -Al 7 1.23 1.00 0.032 53. LP ( 2)Cl 6 / 59. RY*( 1)Br 2 0.65 4.04 0.047 53. LP ( 2)Cl 6 / 62. RY*( 4)Br 2 0.82 16.07 0.104 53. LP ( 2)Cl 6 / 99. RY*( 1)Al 7 2.50 0.73 0.038 53. LP ( 2)Cl 6 /101. RY*( 3)Al 7 0.72 0.72 0.020 53. LP ( 2)Cl 6 /118. BD*( 1)Br 2 -Al 7 7.37 0.45 0.052 53. LP ( 2)Cl 6 /119. BD*( 1)Cl 3 -Al 7 3.14 0.37 0.031 53. LP ( 2)Cl 6 /121. BD*( 1)Cl 4 -Al 7 3.14 0.37 0.031 54. LP ( 3)Cl 6 /100. RY*( 2)Al 7 1.30 0.73 0.028 54. LP ( 3)Cl 6 /102. RY*( 4)Al 7 1.92 0.75 0.034 54. LP ( 3)Cl 6 /119. BD*( 1)Cl 3 -Al 7 6.24 0.37 0.044 54. LP ( 3)Cl 6 /121. BD*( 1)Cl 4 -Al 7 6.24 0.37 0.044 119. BD*( 1)Cl 3 -Al 7 / 65. RY*( 3)Cl 3 0.65 1.01 0.088 119. BD*( 1)Cl 3 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 119. BD*( 1)Cl 3 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 119. BD*( 1)Cl 3 -Al 7 /118. BD*( 1)Br 2 -Al 7 2.79 0.09 0.043 119. BD*( 1)Cl 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.83 0.08 0.034 120. BD*( 1)Cl 3 -Al 8 / 65. RY*( 3)Cl 3 0.65 1.01 0.088 120. BD*( 1)Cl 3 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 120. BD*( 1)Cl 3 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 120. BD*( 1)Cl 3 -Al 8 /117. BD*( 1)Br 1 -Al 8 2.79 0.09 0.043 120. BD*( 1)Cl 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.83 0.08 0.034 121. BD*( 1)Cl 4 -Al 7 / 74. RY*( 3)Cl 4 0.65 1.01 0.088 121. BD*( 1)Cl 4 -Al 7 / 99. RY*( 1)Al 7 1.28 0.36 0.068 121. BD*( 1)Cl 4 -Al 7 /100. RY*( 2)Al 7 3.19 0.37 0.108 121. BD*( 1)Cl 4 -Al 7 /118. BD*( 1)Br 2 -Al 7 2.79 0.09 0.043 121. BD*( 1)Cl 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.83 0.08 0.034 122. BD*( 1)Cl 4 -Al 8 / 74. RY*( 3)Cl 4 0.65 1.01 0.088 122. BD*( 1)Cl 4 -Al 8 /108. RY*( 1)Al 8 1.28 0.36 0.068 122. BD*( 1)Cl 4 -Al 8 /109. RY*( 2)Al 8 3.19 0.37 0.108 122. BD*( 1)Cl 4 -Al 8 /117. BD*( 1)Br 1 -Al 8 2.79 0.09 0.043 122. BD*( 1)Cl 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.83 0.08 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 8 1.96928 -0.55260 120(g),122(g),123(g) 2. BD ( 1)Br 2 -Al 7 1.96928 -0.55260 119(g),121(g),124(g) 3. BD ( 1)Cl 3 -Al 7 1.96824 -0.67351 121(g),122(v),118(g),124(g) 120(g),117(v),100(g),114(v) 123(v) 4. BD ( 1)Cl 3 -Al 8 1.96824 -0.67351 122(g),121(v),117(g),123(g) 119(g),118(v),109(g),105(v) 124(v) 5. BD ( 1)Cl 4 -Al 7 1.96824 -0.67351 119(g),120(v),118(g),124(g) 122(g),117(v),100(g),114(v) 123(v) 6. BD ( 1)Cl 4 -Al 8 1.96824 -0.67351 120(g),119(v),117(g),123(g) 121(g),118(v),109(g),105(v) 124(v) 7. BD ( 1)Cl 5 -Al 8 1.97671 -0.72691 120(g),122(g),117(g),110(g) 8. BD ( 1)Cl 6 -Al 7 1.97671 -0.72691 119(g),121(g),118(g),101(g) 9. CR ( 1)Cl 3 2.00000 -100.72226 10. CR ( 2)Cl 3 1.99979 -10.05803 100(v),109(v),99(v),108(v) 11. CR ( 3)Cl 3 1.99999 -7.27666 12. CR ( 4)Cl 3 1.99994 -7.28053 13. CR ( 5)Cl 3 1.99997 -7.27988 14. CR ( 1)Cl 4 2.00000 -100.72226 15. CR ( 2)Cl 4 1.99979 -10.05803 100(v),109(v),99(v),108(v) 16. CR ( 3)Cl 4 1.99999 -7.27666 17. CR ( 4)Cl 4 1.99994 -7.28053 18. CR ( 5)Cl 4 1.99997 -7.27988 19. CR ( 1)Cl 5 2.00000 -100.87474 20. CR ( 2)Cl 5 1.99977 -9.78150 110(v),113(v),108(v) 21. CR ( 3)Cl 5 1.99995 -7.22521 22. CR ( 4)Cl 5 1.99997 -7.22288 23. CR ( 5)Cl 5 1.99999 -7.22207 24. CR ( 1)Cl 6 2.00000 -100.87474 25. CR ( 2)Cl 6 1.99977 -9.78150 101(v),104(v),99(v) 26. CR ( 3)Cl 6 1.99995 -7.22521 27. CR ( 4)Cl 6 1.99997 -7.22288 28. CR ( 5)Cl 6 1.99999 -7.22207 29. CR ( 1)Al 7 2.00000 -55.60934 30. CR ( 2)Al 7 1.99943 -4.77068 120(v),122(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 -55.60934 35. CR ( 2)Al 8 1.99943 -4.77068 119(v),121(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)Br 1 1.97996 -0.62595 112(v),110(v),123(v),58(g) 55(g),108(v) 40. LP ( 2)Br 1 1.92815 -0.31078 123(v),120(v),122(v),108(v) 113(v) 41. LP ( 3)Br 1 1.91960 -0.31210 120(v),122(v),111(v),109(v) 42. LP ( 1)Br 2 1.97996 -0.62595 103(v),101(v),124(v),62(g) 59(g),99(v) 43. LP ( 2)Br 2 1.92815 -0.31078 124(v),119(v),121(v),99(v) 104(v) 44. LP ( 3)Br 2 1.91960 -0.31210 119(v),121(v),102(v),100(v) 45. LP ( 1)Cl 3 1.98243 -0.80890 100(v),109(v),99(v),108(v) 46. LP ( 2)Cl 3 1.95289 -0.39714 117(v),118(v),123(v),124(v) 47. LP ( 1)Cl 4 1.98243 -0.80890 100(v),109(v),99(v),108(v) 48. LP ( 2)Cl 4 1.95289 -0.39714 117(v),118(v),123(v),124(v) 49. LP ( 1)Cl 5 1.98350 -0.89061 110(v),117(v),113(v),108(v) 50. LP ( 2)Cl 5 1.93152 -0.34146 117(v),120(v),122(v),108(v) 58(r),110(v),55(r) 51. LP ( 3)Cl 5 1.92441 -0.34350 120(v),122(v),111(v),109(v) 52. LP ( 1)Cl 6 1.98350 -0.89061 101(v),118(v),104(v),99(v) 53. LP ( 2)Cl 6 1.93152 -0.34146 118(v),119(v),121(v),99(v) 62(r),101(v),59(r) 54. LP ( 3)Cl 6 1.92441 -0.34350 119(v),121(v),102(v),100(v) 55. RY*( 1)Br 1 0.00007 3.69382 56. RY*( 2)Br 1 0.00005 0.79689 57. RY*( 3)Br 1 0.00004 0.55469 58. RY*( 4)Br 1 0.00001 15.73124 59. RY*( 1)Br 2 0.00007 3.69382 60. RY*( 2)Br 2 0.00005 0.79689 61. RY*( 3)Br 2 0.00004 0.55469 62. RY*( 4)Br 2 0.00001 15.73124 63. RY*( 1)Cl 3 0.00039 0.75279 64. RY*( 2)Cl 3 0.00035 0.76782 65. RY*( 3)Cl 3 0.00026 1.03316 66. RY*( 4)Cl 3 0.00026 0.80499 67. RY*( 5)Cl 3 0.00018 0.69471 68. RY*( 6)Cl 3 0.00014 0.63288 69. RY*( 7)Cl 3 0.00014 0.67228 70. RY*( 8)Cl 3 0.00005 0.52098 71. RY*( 9)Cl 3 0.00002 0.77066 72. RY*( 1)Cl 4 0.00039 0.75279 73. RY*( 2)Cl 4 0.00035 0.76782 74. RY*( 3)Cl 4 0.00026 1.03316 75. RY*( 4)Cl 4 0.00026 0.80499 76. RY*( 5)Cl 4 0.00018 0.69471 77. RY*( 6)Cl 4 0.00014 0.63288 78. RY*( 7)Cl 4 0.00014 0.67228 79. RY*( 8)Cl 4 0.00005 0.52098 80. RY*( 9)Cl 4 0.00002 0.77066 81. RY*( 1)Cl 5 0.00027 0.79694 82. RY*( 2)Cl 5 0.00015 0.89369 83. RY*( 3)Cl 5 0.00011 0.64783 84. RY*( 4)Cl 5 0.00012 0.57372 85. RY*( 5)Cl 5 0.00007 0.75552 86. RY*( 6)Cl 5 0.00004 0.71861 87. RY*( 7)Cl 5 0.00001 0.84349 88. RY*( 8)Cl 5 0.00001 0.75058 89. RY*( 9)Cl 5 0.00001 0.80508 90. RY*( 1)Cl 6 0.00027 0.79694 91. RY*( 2)Cl 6 0.00015 0.89369 92. RY*( 3)Cl 6 0.00011 0.64783 93. RY*( 4)Cl 6 0.00012 0.57372 94. RY*( 5)Cl 6 0.00007 0.75552 95. RY*( 6)Cl 6 0.00004 0.71861 96. RY*( 7)Cl 6 0.00001 0.84349 97. RY*( 8)Cl 6 0.00001 0.75058 98. RY*( 9)Cl 6 0.00001 0.80508 99. RY*( 1)Al 7 0.02588 0.38567 100. RY*( 2)Al 7 0.02303 0.39092 101. RY*( 3)Al 7 0.02014 0.37418 102. RY*( 4)Al 7 0.00828 0.40267 103. RY*( 5)Al 7 0.00520 0.34099 104. RY*( 6)Al 7 0.00311 0.28364 105. RY*( 7)Al 7 0.00206 0.20984 106. RY*( 8)Al 7 0.00187 0.36995 107. RY*( 9)Al 7 0.00068 0.19467 108. RY*( 1)Al 8 0.02588 0.38567 109. RY*( 2)Al 8 0.02303 0.39092 110. RY*( 3)Al 8 0.02014 0.37418 111. RY*( 4)Al 8 0.00828 0.40267 112. RY*( 5)Al 8 0.00520 0.34099 113. RY*( 6)Al 8 0.00311 0.28364 114. RY*( 7)Al 8 0.00206 0.20984 115. RY*( 8)Al 8 0.00187 0.36995 116. RY*( 9)Al 8 0.00068 0.19467 117. BD*( 1)Br 1 -Al 8 0.07479 0.11262 118. BD*( 1)Br 2 -Al 7 0.07479 0.11262 119. BD*( 1)Cl 3 -Al 7 0.13486 0.02584 120(g),121(g),122(v),100(g) 118(g),124(g),99(g),65(g) 120. BD*( 1)Cl 3 -Al 8 0.13486 0.02584 119(g),122(g),121(v),109(g) 117(g),123(g),108(g),65(g) 121. BD*( 1)Cl 4 -Al 7 0.13486 0.02584 122(g),119(g),120(v),100(g) 118(g),124(g),99(g),74(g) 122. BD*( 1)Cl 4 -Al 8 0.13486 0.02584 121(g),120(g),119(v),109(g) 117(g),123(g),108(g),74(g) 123. BD*( 1)Cl 5 -Al 8 0.07896 0.10882 124. BD*( 1)Cl 6 -Al 7 0.07896 0.10882 ------------------------------- Total Lewis 162.96706 ( 99.3702%) Valence non-Lewis 0.84695 ( 0.5164%) Rydberg non-Lewis 0.18599 ( 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 --- -4.0848 -2.1692 -0.0022 0.0014 0.0023 1.2919 Low frequencies --- 17.7564 48.9703 72.9549 Diagonal vibrational polarizability: 74.8600177 98.6138607 41.2903480 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 -- 17.7564 48.9703 72.9548 Red. masses -- 43.7728 46.9520 52.1495 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4810 0.0707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.14 0.29 0.00 0.00 0.00 0.38 -0.04 0.45 0.00 2 35 0.14 0.29 0.00 0.00 0.00 0.38 0.04 -0.45 0.00 3 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 4 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 5 17 0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 0.35 0.00 6 17 0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 -0.35 0.00 7 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 -- 104.9592 109.5801 117.1540 Red. masses -- 39.5812 36.5418 34.7008 Frc consts -- 0.2569 0.2585 0.2806 IR Inten -- 0.0000 0.0000 8.6702 Atom AN X Y Z X Y Z X Y Z 1 35 0.22 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 2 35 -0.22 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 3 17 0.00 0.00 0.04 -0.64 0.10 0.00 0.00 0.00 -0.45 4 17 0.00 0.00 -0.04 0.64 -0.10 0.00 0.00 0.00 -0.45 5 17 0.00 0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 6 17 0.00 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 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 -- 119.6850 157.3922 159.6543 Red. masses -- 37.6894 31.2969 39.3928 Frc consts -- 0.3181 0.4568 0.5916 IR Inten -- 12.7606 0.0000 6.3136 Atom AN X Y Z X Y Z X Y Z 1 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 2 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 3 17 0.06 -0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 4 17 0.06 -0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 5 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 6 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 7 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 -- 191.6597 263.8351 280.1242 Red. masses -- 36.5343 31.0101 37.8776 Frc consts -- 0.7907 1.2718 1.7512 IR Inten -- 0.0000 0.0000 28.8155 Atom AN X Y Z X Y Z X Y Z 1 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 2 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 3 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 4 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 5 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 6 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 7 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 -- 307.9888 413.1728 421.3533 Red. masses -- 36.4759 29.3574 30.1845 Frc consts -- 2.0386 2.9528 3.1574 IR Inten -- 0.0000 149.0563 438.8028 Atom AN X Y Z X Y Z X Y Z 1 35 0.12 -0.08 0.00 0.00 0.00 0.02 -0.12 0.07 0.00 2 35 -0.12 0.08 0.00 0.00 0.00 0.02 -0.12 0.07 0.00 3 17 0.00 0.00 0.63 0.00 0.00 0.38 -0.02 0.21 0.00 4 17 0.00 0.00 -0.63 0.00 0.00 0.38 -0.02 0.21 0.00 5 17 -0.20 -0.14 0.00 0.00 0.00 0.04 0.13 0.09 0.00 6 17 0.20 0.14 0.00 0.00 0.00 0.04 0.13 0.09 0.00 7 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 -- 459.4158 574.1595 578.9747 Red. masses -- 29.6305 29.3886 29.3559 Frc consts -- 3.6847 5.7081 5.7978 IR Inten -- 0.0000 0.0000 316.1412 Atom AN X Y Z X Y Z X Y Z 1 35 -0.12 0.07 0.00 -0.05 0.02 0.00 0.06 -0.03 0.00 2 35 0.12 -0.07 0.00 0.05 -0.02 0.00 0.06 -0.03 0.00 3 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.02 0.01 0.00 4 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.02 0.01 0.00 5 17 0.07 0.06 0.00 -0.32 -0.17 0.00 0.31 0.16 0.00 6 17 -0.07 -0.06 0.00 0.32 0.17 0.00 0.31 0.16 0.00 7 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 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 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 -- 2892.867797973.927979544.29998 X -0.39856 0.91714 0.00000 Y 0.91714 0.39856 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 0.00907 Rotational constants (GHZ): 0.62386 0.22633 0.18909 Zero-point vibrational energy 26310.6 (Joules/Mol) 6.28839 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.55 70.46 104.97 151.01 157.66 (Kelvin) 168.56 172.20 226.45 229.71 275.76 379.60 403.04 443.13 594.46 606.23 661.00 826.09 833.01 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 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 36.762 119.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.801 44.133 Vibration 1 0.593 1.986 6.870 Vibration 2 0.595 1.978 4.859 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 0.254426D+16 15.405561 35.472616 Total V=0 0.103508D+21 20.014975 46.086183 Vib (Bot) 0.369577D+01 0.567705 1.307188 Vib (Bot) 1 0.116669D+02 1.066955 2.456754 Vib (Bot) 2 0.422182D+01 0.625499 1.440266 Vib (Bot) 3 0.282584D+01 0.451147 1.038805 Vib (Bot) 4 0.195339D+01 0.290789 0.669566 Vib (Bot) 5 0.186923D+01 0.271662 0.625525 Vib (Bot) 6 0.174549D+01 0.241916 0.557033 Vib (Bot) 7 0.170759D+01 0.232383 0.535081 Vib (Bot) 8 0.128549D+01 0.109069 0.251141 Vib (Bot) 9 0.126641D+01 0.102573 0.236183 Vib (Bot) 10 0.104362D+01 0.018541 0.042692 Vib (Bot) 11 0.734789D+00 -0.133837 -0.308172 Vib (Bot) 12 0.686300D+00 -0.163486 -0.376440 Vib (Bot) 13 0.614675D+00 -0.211354 -0.486661 Vib (Bot) 14 0.427185D+00 -0.369384 -0.850538 Vib (Bot) 15 0.416296D+00 -0.380598 -0.876359 Vib (Bot) 16 0.370406D+00 -0.431322 -0.993156 Vib (Bot) 17 0.266951D+00 -0.573568 -1.320690 Vib (Bot) 18 0.263463D+00 -0.579280 -1.333841 Vib (V=0) 0.150355D+06 5.177118 11.920755 Vib (V=0) 1 0.121776D+02 1.085561 2.499597 Vib (V=0) 2 0.475132D+01 0.676815 1.558423 Vib (V=0) 3 0.336973D+01 0.527595 1.214833 Vib (V=0) 4 0.251637D+01 0.400774 0.922816 Vib (V=0) 5 0.243494D+01 0.386489 0.889924 Vib (V=0) 6 0.231569D+01 0.364680 0.839706 Vib (V=0) 7 0.227928D+01 0.357798 0.823861 Vib (V=0) 8 0.187931D+01 0.273998 0.630903 Vib (V=0) 9 0.186154D+01 0.269872 0.621403 Vib (V=0) 10 0.165721D+01 0.219378 0.505135 Vib (V=0) 11 0.138877D+01 0.142631 0.328420 Vib (V=0) 12 0.134912D+01 0.130051 0.299454 Vib (V=0) 13 0.129235D+01 0.111382 0.256466 Vib (V=0) 14 0.115764D+01 0.063573 0.146381 Vib (V=0) 15 0.115062D+01 0.060931 0.140298 Vib (V=0) 16 0.112225D+01 0.050091 0.115339 Vib (V=0) 17 0.106680D+01 0.028083 0.064664 Vib (V=0) 18 0.106517D+01 0.027417 0.063131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265576D+07 6.424189 14.792242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000002010 0.000004767 0.000000000 2 35 -0.000002010 -0.000004767 0.000000000 3 17 0.000000000 0.000000000 -0.000021994 4 17 0.000000000 0.000000000 0.000021994 5 17 0.000002824 0.000012242 0.000000000 6 17 -0.000002824 -0.000012242 0.000000000 7 13 0.000019284 -0.000015775 0.000000000 8 13 -0.000019284 0.000015775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021994 RMS 0.000010364 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 0.01697 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03870 0.05386 Eigenvalues --- 0.08357 0.11760 0.13773 0.19259 0.23300 Eigenvalues --- 0.26931 0.38046 0.38859 Angle between quadratic step and forces= 62.40 degrees. ClnCor: largest displacement from symmetrization is 6.80D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.21D-27 for atom 3. 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 3.73080 0.00000 0.00000 0.00020 0.00012 3.73092 Y1 -5.20178 0.00000 0.00000 0.00084 0.00078 -5.20101 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.73080 0.00000 0.00000 -0.00020 -0.00012 -3.73092 Y2 5.20178 0.00000 0.00000 -0.00084 -0.00078 5.20101 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.07487 -0.00002 0.00000 -0.00003 -0.00003 3.07483 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.07487 0.00002 0.00000 0.00003 0.00003 -3.07483 X5 -3.46943 0.00000 0.00000 -0.00017 -0.00025 -3.46968 Y5 -4.96940 0.00001 0.00000 0.00041 0.00047 -4.96893 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 3.46943 0.00000 0.00000 0.00017 0.00025 3.46968 Y6 4.96940 -0.00001 0.00000 -0.00041 -0.00047 4.96893 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00002 0.00000 0.00016 0.00021 0.00021 Y7 3.06704 -0.00002 0.00000 -0.00026 -0.00026 3.06678 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 -0.00002 0.00000 -0.00016 -0.00021 -0.00021 Y8 -3.06704 0.00002 0.00000 0.00026 0.00026 -3.06678 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.891415D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|Gen|Al2Br2Cl4|MX4417|09 -May-2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo =read||isomer_d_opt||0,1|Br,1.974256,-2.752665,0.|Br,-1.974256,2.75266 5,0.|Cl,0.,0.,1.62715|Cl,0.,0.,-1.62715|Cl,-1.835945,-2.629691,0.|Cl,1 .835945,2.629691,0.|Al,0.,1.623006,0.|Al,0.,-1.623006,0.||Version=EM64 W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.471e-009|RMSF=1.036e-0 05|ZeroPoint=0.0100212|Thermal=0.0225672|Dipole=0.,0.,0.|DipoleDeriv=- 0.7310275,0.3034265,0.,0.2226022,-0.5380617,0.,0.,0.,-0.2893841,-0.731 0275,0.3034265,0.,0.2226022,-0.5380617,0.,0.,0.,-0.2893841,-0.3137641, 0.0343688,0.,0.0713993,-1.1515881,0.,0.,0.,-0.7020951,-0.3137641,0.034 3688,0.,0.0713993,-1.1515881,0.,0.,0.,-0.7020951,-0.8457375,-0.3143614 ,0.,-0.2240567,-0.584617,0.,0.,0.,-0.3121669,-0.8457375,-0.3143614,0., -0.2240567,-0.584617,0.,0.,0.,-0.3121669,1.8905292,-0.0234338,0.,-0.06 99448,2.2742668,0.,0.,0.,1.303646,1.8905292,-0.0234338,0.,-0.0699448,2 .2742667,0.,0.,0.,1.303646|Polar=118.8259518,-9.4946204,117.613377,0., 0.,78.1652684|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.10532201 ,-0.05590852,0.04118313,0.,0.,0.00663346,-0.00011842,0.00046282,0.,0.1 0532201,0.00046282,-0.00052625,0.,-0.05590852,0.04118313,0.,0.,0.00053 551,0.,0.,0.00663346,-0.00046401,0.00390679,0.00257893,-0.00046401,0.0 0390679,-0.00257893,0.01671834,0.00363373,-0.00437415,-0.00483241,0.00 363373,-0.00437415,0.00483241,0.00047240,0.07014939,0.00060456,-0.0020 0529,0.00091664,-0.00060456,0.00200529,0.00091664,0.,0.,0.10652802,-0. 00046401,0.00390679,-0.00257893,-0.00046401,0.00390679,0.00257893,0.00 387502,-0.00001622,0.,0.01671834,0.00363373,-0.00437415,0.00483241,0.0 0363373,-0.00437415,-0.00483241,-0.00001622,0.00775079,0.,0.00047240,0 .07014939,-0.00060456,0.00200529,0.00091664,0.00060456,-0.00200529,0.0 0091664,0.,0.,-0.02067558,0.,0.,0.10652802,-0.00705814,-0.00156175,0., 0.00093050,-0.00044693,0.,-0.00046182,-0.00404705,-0.00077083,-0.00046 182,-0.00404705,0.00077083,0.13452898,0.00199126,0.00205012,0.,0.00048 885,-0.00058763,0.,-0.00438140,-0.00485491,-0.00237444,-0.00438140,-0. 00485491,0.00237444,0.06920734,0.04928074,0.,0.,0.00251352,0.,0.,0.000 47780,-0.00289913,-0.00540041,0.00102790,0.00289913,0.00540041,0.00102 790,0.,0.,0.00794676,0.00093050,-0.00044693,0.,-0.00705814,-0.00156175 ,0.,-0.00046182,-0.00404705,0.00077083,-0.00046182,-0.00404705,-0.0007 7083,-0.00004242,-0.00056276,0.,0.13452898,0.00048885,-0.00058763,0.,0 .00199126,0.00205012,0.,-0.00438140,-0.00485491,0.00237444,-0.00438140 ,-0.00485491,-0.00237444,-0.00056276,-0.00066225,0.,0.06920734,0.04928 074,0.,0.,0.00047780,0.,0.,0.00251352,0.00289913,0.00540041,0.00102790 ,-0.00289913,-0.00540041,0.00102790,0.,0.,0.00068774,0.,0.,0.00794676, -0.00125336,0.00000773,0.,-0.09689457,0.04963308,0.,-0.00937085,0.0001 8523,0.00003131,-0.00937085,0.00018523,-0.00003131,-0.00154196,-0.0000 0812,0.,-0.12589332,-0.06235376,0.,0.23871461,-0.00243403,0.00273726,0 .,0.04813216,-0.03610834,0.,0.00024652,-0.02972103,0.02450542,0.000246 52,-0.02972103,-0.02450541,0.00259984,0.00315744,0.,-0.06114163,-0.043 52860,0.,0.01220494,0.15621006,0.,0.,-0.00399273,0.,0.,-0.00800084,-0. 00009710,0.01432021,-0.04487076,0.00009710,-0.01432021,-0.04487076,0., 0.,-0.00460986,0.,0.,-0.00907177,0.,0.,0.07914242,-0.09689457,0.049633 08,0.,-0.00125336,0.00000773,0.,-0.00937085,0.00018523,-0.00003131,-0. 00937085,0.00018523,0.00003131,-0.12589332,-0.06235376,0.,-0.00154196, -0.00000812,0.,0.00561029,0.00014567,0.,0.23871461,0.04813216,-0.03610 834,0.,-0.00243403,0.00273726,0.,0.00024652,-0.02972103,-0.02450541,0. 00024652,-0.02972103,0.02450541,-0.06114163,-0.04352860,0.,0.00259984, 0.00315744,0.,0.00014567,-0.02302576,0.,0.01220494,0.15621006,0.,0.,-0 .00800084,0.,0.,-0.00399273,0.00009710,-0.01432021,-0.04487076,-0.0000 9710,0.01432021,-0.04487076,0.,0.,-0.00907177,0.,0.,-0.00460986,0.,0., 0.03627430,0.,0.,0.07914242||-0.00000201,-0.00000477,0.,0.00000201,0.0 0000477,0.,0.,0.,0.00002199,0.,0.,-0.00002199,-0.00000282,-0.00001224, 0.,0.00000282,0.00001224,0.,-0.00001928,0.00001577,0.,0.00001928,-0.00 001577,0.|||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 16:56:09 2019.