Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8200. 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 17-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT_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; ------------------ Bridge Br gen freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73344 0.00002 0.00001 Al -1.73344 0.00002 0. Cl -2.75212 1.82889 -0.00006 Br 0.00001 -0.00003 1.78662 Br -0.00001 -0.00017 -1.78662 Cl -2.75236 -1.82872 0.00007 Cl 2.75209 1.82891 -0.00008 Cl 2.75239 -1.8287 0.00007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 17 0 -2.752120 1.828889 -0.000057 4 35 0 0.000006 -0.000029 1.786617 5 35 0 -0.000006 -0.000169 -1.786619 6 17 0 -2.752358 -1.828718 0.000068 7 17 0 2.752092 1.828907 -0.000083 8 17 0 2.752385 -1.828700 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Cl 4.844066 2.093437 0.000000 4 Br 2.489330 2.489345 3.756507 0.000000 5 Br 2.489347 2.489334 3.756513 3.573236 0.000000 6 Cl 4.844238 2.093437 3.657607 3.756510 3.756499 7 Cl 2.093438 4.844049 5.504212 3.756499 3.756497 8 Cl 2.093436 4.844257 6.608898 3.756510 3.756521 6 7 8 6 Cl 0.000000 7 Cl 6.608872 0.000000 8 Cl 5.504743 3.657607 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733437 0.000021 -0.000005 2 13 0 1.733438 0.000019 0.000003 3 17 0 2.752120 1.828889 0.000057 4 35 0 -0.000006 -0.000029 -1.786617 5 35 0 0.000006 -0.000169 1.786619 6 17 0 2.752358 -1.828718 -0.000068 7 17 0 -2.752092 1.828907 0.000083 8 17 0 -2.752385 -1.828700 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201343 0.2991301 0.2928894 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 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 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0351473873 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40630798 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 canonical form, NReq=31161973. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.52D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.49D-02 9.83D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.30D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.15D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.44D-12 4.27D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.70D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 107.06 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. 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119 4PZ 0.00000 -0.00015 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 -0.00001 0.00000 0.00001 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PZ 0.28573 102 5D 0 0.00000 0.00062 103 5D+1 0.00000 0.00000 0.00032 104 5D-1 0.00000 0.00000 0.00000 0.00089 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.00136 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00000 0.00000 0.00000 -0.00001 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 119 4PZ -0.00121 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.00169 107 8 Cl 1S 0.00000 2.16356 108 2S 0.00000 -0.16755 2.40730 109 2PX 0.00000 0.00000 0.00000 2.11294 110 2PY 0.00000 0.00000 0.00000 0.00000 2.10138 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16614 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.10504 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09465 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00271 -0.07786 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01454 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01131 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.11794 112 3S 0.00000 1.15327 113 3PX 0.00000 0.00000 0.97415 114 3PY 0.00000 0.00000 0.00000 0.88668 115 3PZ -0.10928 0.00000 0.00000 0.00000 1.00566 116 4S 0.00000 0.40529 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.29202 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.22313 0.00000 119 4PZ -0.01626 0.00000 0.00000 0.00000 0.33347 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 0.24136 117 4PX 0.00000 0.23123 118 4PY 0.00000 0.00000 0.15190 119 4PZ 0.00000 0.00000 0.00000 0.28573 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 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 0.00032 122 5D-1 0.00000 0.00089 123 5D+2 0.00000 0.00000 0.00136 124 5D-2 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83023 7 3PX 0.42107 8 3PY 0.51070 9 3PZ 0.34424 10 4S -0.02759 11 4PX 0.05898 12 4PY 0.03880 13 4PZ 0.04674 14 5D 0 0.03805 15 5D+1 0.07201 16 5D-1 0.04863 17 5D+2 0.08348 18 5D-2 0.08569 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83023 25 3PX 0.42107 26 3PY 0.51070 27 3PZ 0.34424 28 4S -0.02759 29 4PX 0.05898 30 4PY 0.03880 31 4PZ 0.04674 32 5D 0 0.03805 33 5D+1 0.07201 34 5D-1 0.04863 35 5D+2 0.08348 36 5D-2 0.08569 37 3 Cl 1S 1.99965 38 2S 1.99703 39 2PX 1.99115 40 2PY 1.99035 41 2PZ 1.99164 42 3S 1.40971 43 3PX 1.22965 44 3PY 1.15303 45 3PZ 1.25936 46 4S 0.52434 47 4PX 0.55401 48 4PY 0.43497 49 4PZ 0.63696 50 5D 0 0.00176 51 5D+1 0.00062 52 5D-1 0.00159 53 5D+2 0.00299 54 5D-2 0.00451 55 4 Br 1S 0.48298 56 2S 1.48987 57 3PX 0.88745 58 3PY 1.01215 59 3PZ 0.90873 60 4PX 0.69407 61 4PY 0.90881 62 4PZ 0.73987 63 5 Br 1S 0.48298 64 2S 1.48987 65 3PX 0.88745 66 3PY 1.01215 67 3PZ 0.90873 68 4PX 0.69408 69 4PY 0.90881 70 4PZ 0.73987 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99114 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22963 78 3PY 1.15305 79 3PZ 1.25936 80 4S 0.52434 81 4PX 0.55398 82 4PY 0.43500 83 4PZ 0.63696 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00159 87 5D+2 0.00298 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99115 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22965 96 3PY 1.15303 97 3PZ 1.25936 98 4S 0.52434 99 4PX 0.55401 100 4PY 0.43497 101 4PZ 0.63696 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00159 105 5D+2 0.00299 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99114 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22963 114 3PY 1.15305 115 3PZ 1.25936 116 4S 0.52434 117 4PX 0.55398 118 4PY 0.43500 119 4PZ 0.63696 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00159 123 5D+2 0.00298 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 -0.004220 0.213347 0.213341 -0.004220 2 Al -0.036929 11.303505 0.412330 0.213342 0.213346 0.412331 3 Cl -0.004220 0.412330 16.828078 -0.017820 -0.017819 -0.017302 4 Br 0.213347 0.213342 -0.017820 6.815834 -0.047320 -0.017819 5 Br 0.213341 0.213346 -0.017819 -0.047320 6.815837 -0.017820 6 Cl -0.004220 0.412331 -0.017302 -0.017819 -0.017820 16.828077 7 Cl 0.412330 -0.004220 0.000048 -0.017820 -0.017820 -0.000001 8 Cl 0.412331 -0.004220 -0.000001 -0.017819 -0.017818 0.000047 7 8 1 Al 0.412330 0.412331 2 Al -0.004220 -0.004220 3 Cl 0.000048 -0.000001 4 Br -0.017820 -0.017819 5 Br -0.017820 -0.017818 6 Cl -0.000001 0.000047 7 Cl 16.828081 -0.017302 8 Cl -0.017302 16.828074 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Br -0.123926 5 Br -0.123928 6 Cl -0.183294 7 Cl -0.183295 8 Cl -0.183293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Br -0.123926 5 Br -0.123928 6 Cl -0.183294 7 Cl -0.183295 8 Cl -0.183293 APT charges: 1 1 Al 1.848090 2 Al 1.848090 3 Cl -0.588048 4 Br -0.671989 5 Br -0.671990 6 Cl -0.588052 7 Cl -0.588049 8 Cl -0.588052 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848090 2 Al 1.848090 3 Cl -0.588048 4 Br -0.671989 5 Br -0.671990 6 Cl -0.588052 7 Cl -0.588049 8 Cl -0.588052 Electronic spatial extent (au): = 3338.5069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= 0.0001 XZ= 0.0001 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= 0.0001 XZ= 0.0001 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1826 YYYY= -1154.9765 ZZZZ= -708.5741 XXXY= 0.0005 XXXZ= 0.0013 YYYX= 0.0006 YYYZ= -0.0076 ZZZX= 0.0006 ZZZY= -0.0092 XXYY= -710.1744 XXZZ= -580.3111 YYZZ= -317.4716 XXYZ= -0.0050 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 7.500351473873D+02 E-N=-7.084745439156D+03 KE= 2.329846334343D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.537353 137.059459 2 O -101.537348 137.060152 3 O -101.537338 137.061530 4 O -101.537336 137.061840 5 O -56.159056 79.223571 6 O -56.159051 79.224092 7 O -9.471141 21.702455 8 O -9.471121 21.704658 9 O -9.471094 21.708192 10 O -9.471093 21.708667 11 O -7.230775 20.533609 12 O -7.230772 20.533986 13 O -7.230753 20.536786 14 O -7.230752 20.537085 15 O -7.226066 20.544119 16 O -7.226061 20.545024 17 O -7.226041 20.548590 18 O -7.226036 20.549277 19 O -7.225879 20.541848 20 O -7.225860 20.545287 21 O -7.225857 20.545765 22 O -7.225850 20.546885 23 O -4.248145 10.837577 24 O -4.248142 10.838488 25 O -2.802249 9.814949 26 O -2.802248 9.815648 27 O -2.801421 9.807236 28 O -2.801419 9.807359 29 O -2.799249 9.803325 30 O -2.799240 9.804499 31 O -0.854434 1.559861 32 O -0.842015 2.989410 33 O -0.831474 3.117406 34 O -0.831347 3.119797 35 O -0.830252 1.915101 36 O -0.823594 0.484330 37 O -0.493948 1.509580 38 O -0.484511 1.326241 39 O -0.430584 0.845252 40 O -0.425749 1.626437 41 O -0.418122 1.816362 42 O -0.405595 2.324984 43 O -0.403155 1.619437 44 O -0.380522 1.064111 45 O -0.370617 1.104167 46 O -0.369162 1.419260 47 O -0.358348 2.103416 48 O -0.356615 1.789348 49 O -0.354713 2.079848 50 O -0.349424 2.258496 51 O -0.346899 2.050420 52 O -0.342395 2.333976 53 O -0.337884 1.838822 54 O -0.335000 2.075148 55 V -0.068661 1.796113 56 V -0.062459 2.029808 57 V -0.030177 1.267139 58 V 0.014734 1.223622 59 V 0.016651 1.195627 60 V 0.027578 1.407224 61 V 0.029212 1.020294 62 V 0.047153 1.171080 63 V 0.089452 1.056996 64 V 0.119719 0.917078 65 V 0.135346 1.420113 66 V 0.149509 1.063196 67 V 0.162514 1.587418 68 V 0.179299 1.404667 69 V 0.181883 1.570919 70 V 0.214369 1.032267 71 V 0.320159 1.371022 72 V 0.328392 1.617192 73 V 0.329722 1.722270 74 V 0.338001 1.750326 75 V 0.340304 1.717995 76 V 0.341157 1.699359 77 V 0.347804 1.665469 78 V 0.412483 1.499965 79 V 0.431993 1.395450 80 V 0.434285 1.593142 81 V 0.435740 1.823188 82 V 0.450812 1.562323 83 V 0.455101 2.429737 84 V 0.461253 2.318176 85 V 0.484674 2.624904 86 V 0.501276 2.452732 87 V 0.506865 1.998340 88 V 0.539335 1.919996 89 V 0.551403 2.525403 90 V 0.559914 1.820013 91 V 0.573001 2.114286 92 V 0.597063 2.680603 93 V 0.605935 2.533028 94 V 0.610698 2.891994 95 V 0.618969 3.329251 96 V 0.625659 1.476131 97 V 0.628908 1.895602 98 V 0.640049 2.655841 99 V 0.674352 2.084550 100 V 0.681353 2.773612 101 V 0.684250 3.131784 102 V 0.795709 2.267775 103 V 0.849459 2.625239 104 V 0.850022 2.628191 105 V 0.850792 2.622901 106 V 0.852196 2.628868 107 V 0.853030 2.627888 108 V 0.854044 2.627600 109 V 0.855603 2.634161 110 V 0.865357 2.635084 111 V 0.893339 2.728964 112 V 0.902780 2.790299 113 V 0.917139 2.675264 114 V 0.926732 2.686244 115 V 0.949640 2.646654 116 V 0.953817 2.639073 117 V 0.989867 2.754168 118 V 1.019841 2.723100 119 V 1.204684 3.084699 120 V 1.212617 3.096364 121 V 1.271676 3.219622 122 V 1.276972 3.210058 123 V 19.056113 4.371953 124 V 19.813128 4.448640 Total kinetic energy from orbitals= 2.329846334343D+03 Exact polarizability: 125.366 0.000 105.378 0.000 0.001 90.439 Approx polarizability: 155.096 0.000 148.813 0.000 0.001 133.315 ******************************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: Bridge Br gen freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58454 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63826 -0.23638 4 Al 1 S Ryd( 4S) 0.00157 0.19030 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33048 -0.04497 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33161 -0.03524 10 Al 1 py Ryd( 4p) 0.00782 0.17623 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32324 -0.05252 13 Al 1 pz Ryd( 4p) 0.00532 0.18556 14 Al 1 dxy Ryd( 3d) 0.01346 0.63596 15 Al 1 dxz Ryd( 3d) 0.01188 0.54362 16 Al 1 dyz Ryd( 3d) 0.00952 0.45207 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53629 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51757 19 Al 2 S Cor( 1S) 2.00000 -55.58454 20 Al 2 S Cor( 2S) 1.99963 -4.78839 21 Al 2 S Val( 3S) 0.63826 -0.23638 22 Al 2 S Ryd( 4S) 0.00157 0.19030 23 Al 2 px Cor( 2p) 1.99994 -2.79873 24 Al 2 px Val( 3p) 0.33048 -0.04497 25 Al 2 px Ryd( 4p) 0.00487 0.21853 26 Al 2 py Cor( 2p) 1.99997 -2.79516 27 Al 2 py Val( 3p) 0.33161 -0.03524 28 Al 2 py Ryd( 4p) 0.00782 0.17623 29 Al 2 pz Cor( 2p) 1.99994 -2.80050 30 Al 2 pz Val( 3p) 0.32324 -0.05252 31 Al 2 pz Ryd( 4p) 0.00532 0.18556 32 Al 2 dxy Ryd( 3d) 0.01346 0.63596 33 Al 2 dxz Ryd( 3d) 0.01188 0.54362 34 Al 2 dyz Ryd( 3d) 0.00952 0.45207 35 Al 2 dx2y2 Ryd( 3d) 0.01492 0.53629 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51757 37 Cl 3 S Cor( 1S) 2.00000 -100.78220 38 Cl 3 S Cor( 2S) 1.99977 -9.87002 39 Cl 3 S Val( 3S) 1.88502 -1.10054 40 Cl 3 S Ryd( 4S) 0.00043 0.65669 41 Cl 3 px Cor( 2p) 1.99997 -7.22321 42 Cl 3 px Val( 3p) 1.88011 -0.34984 43 Cl 3 px Ryd( 4p) 0.00057 0.55111 44 Cl 3 py Cor( 2p) 1.99995 -7.22540 45 Cl 3 py Val( 3p) 1.79016 -0.36883 46 Cl 3 py Ryd( 4p) 0.00118 0.49525 47 Cl 3 pz Cor( 2p) 1.99999 -7.22227 48 Cl 3 pz Val( 3p) 1.92216 -0.34249 49 Cl 3 pz Ryd( 4p) 0.00044 0.50600 50 Cl 3 dxy Ryd( 3d) 0.00320 0.94165 51 Cl 3 dxz Ryd( 3d) 0.00044 0.85418 52 Cl 3 dyz Ryd( 3d) 0.00122 0.86385 53 Cl 3 dx2y2 Ryd( 3d) 0.00222 0.89921 54 Cl 3 dz2 Ryd( 3d) 0.00121 0.89003 55 Br 4 S Val( 4S) 1.86914 -0.75353 56 Br 4 S Ryd( 5S) 0.00016 19.06339 57 Br 4 px Val( 4p) 1.71280 -0.36803 58 Br 4 px Ryd( 5p) 0.00009 0.65746 59 Br 4 py Val( 4p) 1.94912 -0.35543 60 Br 4 py Ryd( 5p) 0.00014 0.54970 61 Br 4 pz Val( 4p) 1.79454 -0.37434 62 Br 4 pz Ryd( 5p) 0.00024 0.60003 63 Br 5 S Val( 4S) 1.86914 -0.75353 64 Br 5 S Ryd( 5S) 0.00016 19.06338 65 Br 5 px Val( 4p) 1.71281 -0.36803 66 Br 5 px Ryd( 5p) 0.00009 0.65746 67 Br 5 py Val( 4p) 1.94912 -0.35543 68 Br 5 py Ryd( 5p) 0.00014 0.54970 69 Br 5 pz Val( 4p) 1.79454 -0.37434 70 Br 5 pz Ryd( 5p) 0.00024 0.60003 71 Cl 6 S Cor( 1S) 2.00000 -100.78221 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88502 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65669 75 Cl 6 px Cor( 2p) 1.99997 -7.22321 76 Cl 6 px Val( 3p) 1.88008 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55111 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79018 -0.36883 80 Cl 6 py Ryd( 4p) 0.00118 0.49526 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92216 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94167 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89919 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89002 89 Cl 7 S Cor( 1S) 2.00000 -100.78220 90 Cl 7 S Cor( 2S) 1.99977 -9.87002 91 Cl 7 S Val( 3S) 1.88502 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65669 93 Cl 7 px Cor( 2p) 1.99997 -7.22321 94 Cl 7 px Val( 3p) 1.88011 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55111 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79016 -0.36883 98 Cl 7 py Ryd( 4p) 0.00118 0.49525 99 Cl 7 pz Cor( 2p) 1.99999 -7.22227 100 Cl 7 pz Val( 3p) 1.92216 -0.34249 101 Cl 7 pz Ryd( 4p) 0.00044 0.50600 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94164 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89922 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78221 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88502 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65669 111 Cl 8 px Cor( 2p) 1.99997 -7.22321 112 Cl 8 px Val( 3p) 1.88008 -0.34985 113 Cl 8 px Ryd( 4p) 0.00057 0.55111 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79019 -0.36883 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92216 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50600 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94167 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86385 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89919 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89002 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30234 9.99947 1.62359 0.07461 11.69766 Al 2 1.30234 9.99947 1.62359 0.07461 11.69766 Cl 3 -0.48805 9.99968 7.47745 0.01092 17.48805 Br 4 -0.32624 28.00000 7.32561 0.00063 35.32624 Br 5 -0.32624 28.00000 7.32561 0.00063 35.32624 Cl 6 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01092 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01092 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80819 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80819 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 99.8816% of 164) Natural Rydberg Basis 0.19414 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 4 [core]4S( 1.87)4p( 5.46) Br 5 [core]4S( 1.87)4p( 5.46) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95513 1.04487 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95748 ( 97.828% of 48) ================== ============================ Total Lewis 162.95513 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86402 ( 0.527% of 164) Rydberg non-Lewis 0.18084 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04487 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 2. (1.96180) BD ( 1)Al 1 -Br 5 ( 14.40%) 0.3794*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 5 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5592 0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 4. (1.97621) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.97621) BD ( 1)Al 2 -Cl 3 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 3 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 7. (1.96180) BD ( 1)Al 2 -Br 5 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 5 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5592 -0.0057 8. (1.97621) BD ( 1)Al 2 -Cl 6 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 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. (1.99997) CR ( 4)Al 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 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. (1.99997) CR ( 4)Al 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 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 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 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. (1.99995) 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 0.0001 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 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 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 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. (1.99995) 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 -0.0001 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)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98279) LP ( 1)Cl 3 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2365 -0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 40. (1.93050) LP ( 2)Cl 3 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4846 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 41. (1.92402) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 42. (1.97896) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6119 0.0008 43. (1.94913) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 44. (1.97896) LP ( 1)Br 5 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 0.0000 0.0000 0.6119 -0.0008 45. (1.94913) LP ( 2)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0001 0.0000 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4848 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2365 0.0046 0.0002 0.4871 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4846 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92402) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 52. (1.98279) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93050) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4848 0.0051 0.0000 0.0001 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.15( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 -0.1985 0.3316 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.8677 0.3068 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3894 0.0000 0.8962 -0.0001 0.0001 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5412 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0001 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 0.0001 1.0000 0.0000 0.0001 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.37%)d10.42( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 -0.0212 0.6428 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.4638 0.5656 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 0.5428 0.0000 0.0000 0.0001 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3929 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.17%)p40.13( 47.14%)d44.00( 51.69%) 0.0000 0.0000 0.0108 0.1078 0.0000 -0.0664 -0.6834 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0147 0.7188 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 64. (0.02351) RY*( 1)Al 2 s( 0.35%)p42.15( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0484 0.0000 0.1985 -0.3316 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 -0.0001 -0.0001 0.8677 0.3068 65. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3894 -0.0001 0.8962 0.0001 0.0001 0.0000 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5412 0.0000 0.0000 0.0000 0.8228 0.0001 0.0000 0.0000 0.0000 67. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 -0.0001 1.0000 0.0000 0.0001 68. (0.00410) RY*( 5)Al 2 s( 5.13%)p 8.06( 41.37%)d10.42( 53.50%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0212 -0.6428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4638 0.5656 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.54%)d 0.42( 29.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 -0.5428 0.0000 0.0000 0.0001 0.0000 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3929 0.0000 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.17%)p40.13( 47.14%)d44.00( 51.69%) 0.0000 0.0000 0.0108 0.1078 0.0000 0.0664 0.6834 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7188 72. (0.00101) RY*( 9)Al 2 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0920 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2330 73. (0.00044) RY*( 1)Cl 3 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 0.3067 0.0000 0.0000 0.0227 -0.0332 74. (0.00015) RY*( 2)Cl 3 s( 1.03%)p67.13( 69.23%)d28.83( 29.73%) 0.0000 0.0000 -0.0016 0.1015 0.0000 0.0095 0.8034 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 0.3274 0.0000 0.0000 0.4356 -0.0184 75. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3018 -0.1055 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 0.10%)p99.99( 42.53%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3305 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 -0.3080 0.0000 0.0000 -0.6711 -0.1690 77. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 78. (0.00005) RY*( 6)Cl 3 s( 2.04%)p18.04( 36.88%)d29.87( 61.08%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 80. (0.00001) RY*( 8)Cl 3 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 81. (0.00001) RY*( 9)Cl 3 s( 1.17%)p 4.62( 5.39%)d80.16( 93.45%) 82. (0.00026) RY*( 1)Br 4 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0001 -0.0016 0.8008 83. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 84. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4)Br 4 s( 64.13%)p 0.56( 35.87%) 86. (0.00026) RY*( 1)Br 5 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0000 0.0000 0.0001 0.0016 -0.8008 87. (0.00013) RY*( 2)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0018 1.0000 0.0000 0.0001 88. (0.00008) RY*( 3)Br 5 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4)Br 5 s( 64.13%)p 0.56( 35.87%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3359 0.0000 0.0000 0.0000 -0.3067 0.0000 0.0000 0.0228 -0.0332 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.13( 69.24%)d28.82( 29.73%) 0.0000 0.0000 -0.0016 0.1015 0.0000 0.0095 0.8034 0.0000 -0.0038 0.2167 0.0000 0.0000 0.0000 -0.3273 0.0000 0.0000 0.4357 -0.0185 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1055 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3303 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0001 0.3078 0.0000 0.0000 -0.6712 -0.1690 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.04( 36.88%)d29.87( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.63( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.44%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.11( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3330 0.0000 0.0032 -0.3359 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0227 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.12( 69.23%)d28.83( 29.74%) 0.0000 0.0000 -0.0016 0.1015 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2165 0.0000 0.0000 0.0000 -0.3275 0.0000 0.0000 0.4357 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.78%)d 0.11( 10.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3018 -0.1055 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3305 0.0000 0.0114 -0.5616 0.0000 0.0000 0.0000 0.3080 0.0000 0.0000 -0.6710 -0.1690 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.04( 36.88%)d29.87( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.43%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.16( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.05%)p 0.33( 22.38%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 0.3067 0.0000 0.0000 0.0229 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.14( 69.25%)d28.82( 29.72%) 0.0000 0.0000 -0.0016 0.1015 0.0000 -0.0095 -0.8034 0.0000 -0.0038 0.2167 0.0000 0.0000 0.0000 0.3272 0.0000 0.0000 0.4357 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1055 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3303 0.0000 -0.0114 0.5616 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0001 -0.6712 -0.1690 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.04( 36.88%)d29.87( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.63( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.94%)d 1.75( 48.44%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.10( 93.45%) 117. (0.13523) BD*( 1)Al 1 -Br 4 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 118. (0.13523) BD*( 1)Al 1 -Br 5 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 5 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5592 0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.08077) BD*( 1)Al 2 -Cl 3 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 3 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4237 0.0106 0.0000 -0.7246 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 122. (0.13523) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 123. (0.13523) BD*( 1)Al 2 -Br 5 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 5 s( 18.72%)p 4.34( 81.28%) 0.4327 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5592 -0.0057 124. (0.08077) BD*( 1)Al 2 -Cl 6 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6957 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 2. BD ( 1)Al 1 -Br 5 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Al 2 -Cl 3 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 6. BD ( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 7. BD ( 1)Al 2 -Br 5 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 8. BD ( 1)Al 2 -Cl 6 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Cl 3 -- -- 90.0 64.2 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 331.0 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 43. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 44. LP ( 1)Br 5 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 2)Br 5 -- -- 90.0 90.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 295.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 29.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.8 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 118. BD*( 1)Al 1 -Br 5 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 122. BD*( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 123. BD*( 1)Al 2 -Br 5 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 4 /118. BD*( 1)Al 1 -Br 5 3.07 0.54 0.037 1. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Cl 3 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Br 5 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 5 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 5 /117. BD*( 1)Al 1 -Br 4 3.07 0.54 0.037 2. BD ( 1)Al 1 -Br 5 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 5 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 5 /121. BD*( 1)Al 2 -Cl 3 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 5 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 5 /123. BD*( 1)Al 2 -Br 5 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 5 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 5 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 5 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Al 2 -Cl 3 / 66. RY*( 3)Al 2 0.90 1.22 0.030 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Br 5 1.77 0.73 0.033 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 5 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Cl 3 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Br 5 3.07 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 2 -Br 5 / 59. RY*( 5)Al 1 0.56 0.85 0.020 7. BD ( 1)Al 2 -Br 5 /117. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 7. BD ( 1)Al 2 -Br 5 /118. BD*( 1)Al 1 -Br 5 0.63 0.54 0.017 7. BD ( 1)Al 2 -Br 5 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 7. BD ( 1)Al 2 -Br 5 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 7. BD ( 1)Al 2 -Br 5 /121. BD*( 1)Al 2 -Cl 3 1.84 0.64 0.031 7. BD ( 1)Al 2 -Br 5 /122. BD*( 1)Al 2 -Br 4 3.07 0.54 0.037 7. BD ( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 8. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Br 5 1.77 0.73 0.033 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 10. CR ( 2)Al 1 /123. BD*( 1)Al 2 -Br 5 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 5 0.60 4.79 0.049 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 3 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 3 / 69. RY*( 6)Al 2 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.76 1.42 0.029 39. LP ( 1)Cl 3 / 66. RY*( 3)Al 2 2.04 1.38 0.047 39. LP ( 1)Cl 3 / 68. RY*( 5)Al 2 0.50 1.21 0.022 39. LP ( 1)Cl 3 / 69. RY*( 6)Al 2 0.91 1.16 0.029 39. LP ( 1)Cl 3 /124. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 40. LP ( 2)Cl 3 / 64. RY*( 1)Al 2 2.55 0.87 0.043 40. LP ( 2)Cl 3 / 66. RY*( 3)Al 2 0.51 0.83 0.019 40. LP ( 2)Cl 3 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Br 5 3.30 0.34 0.031 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 41. LP ( 3)Cl 3 / 65. RY*( 2)Al 2 1.92 0.84 0.036 41. LP ( 3)Cl 3 / 67. RY*( 4)Al 2 2.02 0.79 0.036 41. LP ( 3)Cl 3 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 41. LP ( 3)Cl 3 /123. BD*( 1)Al 2 -Br 5 6.71 0.34 0.044 42. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 42. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 42. LP ( 1)Br 4 / 82. RY*( 1)Br 4 0.93 8.96 0.082 42. LP ( 1)Br 4 / 85. RY*( 4)Br 4 0.94 11.90 0.095 43. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 43. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 43. LP ( 2)Br 4 /121. BD*( 1)Al 2 -Cl 3 2.66 0.46 0.031 43. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 44. LP ( 1)Br 5 / 56. RY*( 2)Al 1 1.31 1.10 0.034 44. LP ( 1)Br 5 / 65. RY*( 2)Al 2 1.31 1.10 0.034 44. LP ( 1)Br 5 / 86. RY*( 1)Br 5 0.93 8.96 0.082 44. LP ( 1)Br 5 / 89. RY*( 4)Br 5 0.94 11.90 0.095 45. LP ( 2)Br 5 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 45. LP ( 2)Br 5 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 45. LP ( 2)Br 5 /121. BD*( 1)Al 2 -Cl 3 2.66 0.46 0.031 45. LP ( 2)Br 5 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 68. RY*( 5)Al 2 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.91 1.16 0.029 46. LP ( 1)Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.26 0.45 0.047 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Br 5 3.30 0.34 0.031 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 2.02 0.79 0.036 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 48. LP ( 3)Cl 6 /123. BD*( 1)Al 2 -Br 5 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 5 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 5 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 5 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 5 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 4 / 82. RY*( 1)Br 4 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 4 / 85. RY*( 4)Br 4 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 5 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 5 / 86. RY*( 1)Br 5 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 5 / 89. RY*( 4)Br 5 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 5 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 5 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 82. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 85. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Cl 3 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 123. BD*( 1)Al 2 -Br 5 / 65. RY*( 2)Al 2 0.87 0.50 0.066 123. BD*( 1)Al 2 -Br 5 / 86. RY*( 1)Br 5 0.89 8.36 0.295 123. BD*( 1)Al 2 -Br 5 / 89. RY*( 4)Br 5 0.72 11.30 0.310 123. BD*( 1)Al 2 -Br 5 /121. BD*( 1)Al 2 -Cl 3 1.88 0.10 0.038 123. BD*( 1)Al 2 -Br 5 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 4 1.96180 -0.53353 118(g),123(v),119(g),120(g) 122(g),68(v),124(v),121(v) 2. BD ( 1)Al 1 -Br 5 1.96180 -0.53353 117(g),122(v),119(g),120(g) 123(g),68(v),124(v),121(v) 3. BD ( 1)Al 1 -Cl 7 1.97621 -0.73019 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97621 -0.73019 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.97621 -0.73019 122(g),123(g),66(g),124(g) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53353 123(g),118(v),121(g),124(g) 117(g),59(v),120(v),119(v) 7. BD ( 1)Al 2 -Br 5 1.96180 -0.53353 122(g),117(v),121(g),124(g) 118(g),59(v),120(v),119(v) 8. BD ( 1)Al 2 -Cl 6 1.97621 -0.73019 122(g),123(g),66(g),121(g) 9. CR ( 1)Al 1 2.00000 -55.58454 10. CR ( 2)Al 1 1.99962 -4.78867 122(v),123(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 2 2.00000 -55.58454 15. CR ( 2)Al 2 1.99962 -4.78867 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79874 17. CR ( 4)Al 2 1.99997 -2.79516 18. CR ( 5)Al 2 1.99993 -2.80048 19. CR ( 1)Cl 3 2.00000 -100.78223 20. CR ( 2)Cl 3 1.99977 -9.87112 66(v),64(v),69(v) 21. CR ( 3)Cl 3 1.99997 -7.22320 22. CR ( 4)Cl 3 1.99995 -7.22538 23. CR ( 5)Cl 3 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78224 25. CR ( 2)Cl 6 1.99977 -9.87112 66(v),64(v),69(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22538 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78223 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22538 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78223 35. CR ( 2)Cl 8 1.99977 -9.87112 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22538 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Cl 3 1.98279 -0.89002 66(v),124(v),69(v),64(v) 68(v) 40. LP ( 2)Cl 3 1.93050 -0.34251 124(v),122(v),123(v),64(v) 66(v) 41. LP ( 3)Cl 3 1.92402 -0.34271 122(v),123(v),67(v),65(v) 42. LP ( 1)Br 4 1.97896 -0.60055 65(v),56(v),85(g),82(g) 43. LP ( 2)Br 4 1.94913 -0.35543 119(v),121(v),120(v),124(v) 44. LP ( 1)Br 5 1.97896 -0.60055 56(v),65(v),89(g),86(g) 45. LP ( 2)Br 5 1.94913 -0.35542 119(v),121(v),124(v),120(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 66(v),121(v),69(v),64(v) 68(v) 47. LP ( 2)Cl 6 1.93050 -0.34251 121(v),123(v),122(v),64(v) 66(v) 48. LP ( 3)Cl 6 1.92402 -0.34271 122(v),123(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98279 -0.89002 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93050 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92402 -0.34271 118(v),117(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89002 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93050 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 118(v),117(v),58(v),56(v) 55. RY*( 1)Al 1 0.02351 0.52745 56. RY*( 2)Al 1 0.02117 0.49670 57. RY*( 3)Al 1 0.01920 0.48800 58. RY*( 4)Al 1 0.00952 0.45207 59. RY*( 5)Al 1 0.00410 0.31771 60. RY*( 6)Al 1 0.00410 0.26754 61. RY*( 7)Al 1 0.00324 0.21691 62. RY*( 8)Al 1 0.00204 0.34902 63. RY*( 9)Al 1 0.00101 0.22494 64. RY*( 1)Al 2 0.02351 0.52745 65. RY*( 2)Al 2 0.02117 0.49670 66. RY*( 3)Al 2 0.01920 0.48800 67. RY*( 4)Al 2 0.00952 0.45207 68. RY*( 5)Al 2 0.00410 0.31771 69. RY*( 6)Al 2 0.00410 0.26754 70. RY*( 7)Al 2 0.00324 0.21691 71. RY*( 8)Al 2 0.00204 0.34902 72. RY*( 9)Al 2 0.00101 0.22494 73. RY*( 1)Cl 3 0.00044 0.82448 74. RY*( 2)Cl 3 0.00015 0.57989 75. RY*( 3)Cl 3 0.00015 0.56653 76. RY*( 4)Cl 3 0.00012 0.80642 77. RY*( 5)Cl 3 0.00009 0.80399 78. RY*( 6)Cl 3 0.00005 0.66004 79. RY*( 7)Cl 3 0.00001 0.85372 80. RY*( 8)Cl 3 0.00001 0.72480 81. RY*( 9)Cl 3 0.00001 0.83623 82. RY*( 1)Br 4 0.00026 8.36070 83. RY*( 2)Br 4 0.00013 0.54970 84. RY*( 3)Br 4 0.00008 0.65756 85. RY*( 4)Br 4 0.00000 11.30427 86. RY*( 1)Br 5 0.00026 8.36060 87. RY*( 2)Br 5 0.00013 0.54970 88. RY*( 3)Br 5 0.00008 0.65756 89. RY*( 4)Br 5 0.00000 11.30436 90. RY*( 1)Cl 6 0.00044 0.82448 91. RY*( 2)Cl 6 0.00015 0.57988 92. RY*( 3)Cl 6 0.00015 0.56654 93. RY*( 4)Cl 6 0.00012 0.80644 94. RY*( 5)Cl 6 0.00009 0.80398 95. RY*( 6)Cl 6 0.00005 0.66004 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72481 98. RY*( 9)Cl 6 0.00001 0.83622 99. RY*( 1)Cl 7 0.00044 0.82449 100. RY*( 2)Cl 7 0.00015 0.57990 101. RY*( 3)Cl 7 0.00015 0.56653 102. RY*( 4)Cl 7 0.00012 0.80641 103. RY*( 5)Cl 7 0.00009 0.80399 104. RY*( 6)Cl 7 0.00005 0.66004 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72480 107. RY*( 9)Cl 7 0.00001 0.83623 108. RY*( 1)Cl 8 0.00044 0.82448 109. RY*( 2)Cl 8 0.00015 0.57987 110. RY*( 3)Cl 8 0.00015 0.56655 111. RY*( 4)Cl 8 0.00012 0.80645 112. RY*( 5)Cl 8 0.00009 0.80397 113. RY*( 6)Cl 8 0.00005 0.66004 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72481 116. RY*( 9)Cl 8 0.00001 0.83622 117. BD*( 1)Al 1 -Br 4 0.13523 0.00156 123(v),118(g),122(g),119(g) 120(g),82(g),56(g),85(g) 118. BD*( 1)Al 1 -Br 5 0.13523 0.00155 122(v),117(g),123(g),119(g) 120(g),86(g),56(g),89(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10363 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10363 121. BD*( 1)Al 2 -Cl 3 0.08077 0.10363 122. BD*( 1)Al 2 -Br 4 0.13523 0.00155 118(v),123(g),117(g),121(g) 124(g),82(g),65(g),85(g) 123. BD*( 1)Al 2 -Br 5 0.13523 0.00156 117(v),122(g),118(g),121(g) 124(g),86(g),65(g),89(g) 124. BD*( 1)Al 2 -Cl 6 0.08077 0.10363 ------------------------------- Total Lewis 162.95513 ( 99.3629%) Valence non-Lewis 0.86402 ( 0.5268%) Rydberg non-Lewis 0.18084 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.1749 -5.0366 -3.1484 -0.0034 -0.0016 -0.0015 Low frequencies --- 14.8259 63.2702 86.0770 Diagonal vibrational polarizability: 102.8318902 75.5310677 47.7505919 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 A A A Frequencies -- 14.8259 63.2702 86.0764 Red. masses -- 41.0115 34.9689 47.7803 Frc consts -- 0.0053 0.0825 0.2086 IR Inten -- 0.3441 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 A A A Frequencies -- 86.8551 107.5753 111.0630 Red. masses -- 36.1705 44.4388 32.7369 Frc consts -- 0.1608 0.3030 0.2379 IR Inten -- 0.0000 4.5739 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.6549 134.8732 138.3631 Red. masses -- 40.8814 47.1328 39.3305 Frc consts -- 0.3803 0.5052 0.4436 IR Inten -- 8.1417 0.0000 7.0416 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 3 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 4 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 5 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6516 196.8769 240.9899 Red. masses -- 53.6518 30.8914 36.9959 Frc consts -- 0.8363 0.7055 1.2659 IR Inten -- 0.0000 0.0000 99.7788 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 4 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 8 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 13 14 15 A A A Frequencies -- 246.7394 341.2986 467.2327 Red. masses -- 36.5212 30.2302 30.5921 Frc consts -- 1.3100 2.0747 3.9348 IR Inten -- 0.0000 160.6478 346.5467 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 A A A Frequencies -- 493.9135 608.1306 616.3444 Red. masses -- 30.0656 29.1543 29.0950 Frc consts -- 4.3214 6.3525 6.5120 IR Inten -- 0.0000 0.0000 331.8045 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.759816033.299086161.85328 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00005 1.00000 Z 0.00000 1.00000 0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52013 0.29913 0.29289 Zero-point vibrational energy 25377.2 (Joules/Mol) 6.06529 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.33 91.03 123.84 124.96 154.78 (Kelvin) 159.79 180.79 194.05 199.07 234.02 283.26 346.73 355.00 491.05 672.24 710.63 874.96 886.78 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.034846 Sum of electronic and zero-point Energies= -2352.396642 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382838 Sum of electronic and thermal Free Energies= -2352.441154 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.951 122.736 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.358 30.989 46.047 Vibration 1 0.593 1.986 7.229 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.012 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.162 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.106636D+17 16.027905 36.905616 Total V=0 0.297708D+21 20.473791 47.142646 Vib (Bot) 0.101183D+02 1.005108 2.314348 Vib (Bot) 1 0.139742D+02 1.145328 2.637215 Vib (Bot) 2 0.326255D+01 0.513557 1.182508 Vib (Bot) 3 0.239023D+01 0.378440 0.871390 Vib (Bot) 4 0.236849D+01 0.374472 0.862254 Vib (Bot) 5 0.190486D+01 0.279864 0.644410 Vib (Bot) 6 0.184369D+01 0.265687 0.611767 Vib (Bot) 7 0.162416D+01 0.210629 0.484992 Vib (Bot) 8 0.150965D+01 0.178878 0.411881 Vib (Bot) 9 0.147023D+01 0.167384 0.385416 Vib (Bot) 10 0.124192D+01 0.094092 0.216655 Vib (Bot) 11 0.101399D+01 0.006035 0.013895 Vib (Bot) 12 0.813280D+00 -0.089760 -0.206680 Vib (Bot) 13 0.792219D+00 -0.101155 -0.232917 Vib (Bot) 14 0.543607D+00 -0.264715 -0.609528 Vib (Bot) 15 0.361847D+00 -0.441475 -1.016533 Vib (Bot) 16 0.334550D+00 -0.475539 -1.094969 Vib (Bot) 17 0.243484D+00 -0.613530 -1.412706 Vib (Bot) 18 0.238186D+00 -0.623084 -1.434704 Vib (V=0) 0.282484D+06 5.450994 12.551378 Vib (V=0) 1 0.144832D+02 1.160864 2.672987 Vib (V=0) 2 0.380064D+01 0.579857 1.335169 Vib (V=0) 3 0.294197D+01 0.468638 1.079078 Vib (V=0) 4 0.292070D+01 0.465486 1.071822 Vib (V=0) 5 0.246939D+01 0.392590 0.903972 Vib (V=0) 6 0.241028D+01 0.382068 0.879744 Vib (V=0) 7 0.219938D+01 0.342301 0.788177 Vib (V=0) 8 0.209030D+01 0.320209 0.737308 Vib (V=0) 9 0.205292D+01 0.312372 0.719264 Vib (V=0) 10 0.183879D+01 0.264532 0.609107 Vib (V=0) 11 0.163057D+01 0.212339 0.488928 Vib (V=0) 12 0.145469D+01 0.162769 0.374790 Vib (V=0) 13 0.143681D+01 0.157399 0.362425 Vib (V=0) 14 0.123859D+01 0.092926 0.213970 Vib (V=0) 15 0.111720D+01 0.048130 0.110824 Vib (V=0) 16 0.110160D+01 0.042024 0.096765 Vib (V=0) 17 0.105613D+01 0.023719 0.054614 Vib (V=0) 18 0.105383D+01 0.022772 0.052435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406564D+07 6.609129 15.218082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002236 0.000000346 -0.000000851 2 13 0.000002403 -0.000000425 0.000000262 3 17 -0.000000329 0.000001232 -0.000000088 4 35 -0.000000574 0.000000166 -0.000005161 5 35 0.000000471 0.000000212 0.000005682 6 17 -0.000000513 -0.000001306 0.000000112 7 17 0.000000542 0.000001107 0.000000082 8 17 0.000000236 -0.000001331 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005682 RMS 0.000001807 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 --- 0.00036 0.00530 0.01025 0.01524 0.01529 Eigenvalues --- 0.02030 0.02450 0.02861 0.03288 0.04715 Eigenvalues --- 0.06383 0.09879 0.11509 0.15672 0.25831 Eigenvalues --- 0.28454 0.41375 0.42352 Angle between quadratic step and forces= 81.62 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000025 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.27572 0.00000 0.00000 0.00002 0.00002 3.27574 Y1 0.00004 0.00000 0.00000 0.00005 0.00003 0.00007 Z1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X2 -3.27572 0.00000 0.00000 -0.00002 -0.00002 -3.27574 Y2 0.00004 0.00000 0.00000 0.00003 0.00000 0.00004 Z2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X3 -5.20075 0.00000 0.00000 -0.00026 -0.00026 -5.20101 Y3 3.45610 0.00000 0.00000 -0.00010 -0.00012 3.45598 Z3 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 X4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Y4 -0.00005 0.00000 0.00000 0.00026 0.00024 0.00018 Z4 3.37622 -0.00001 0.00000 -0.00006 -0.00006 3.37616 X5 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 Y5 -0.00032 0.00000 0.00000 0.00027 0.00024 -0.00008 Z5 -3.37622 0.00001 0.00000 0.00006 0.00006 -3.37616 X6 -5.20120 0.00000 0.00000 0.00022 0.00022 -5.20098 Y6 -3.45578 0.00000 0.00000 -0.00012 -0.00014 -3.45592 Z6 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 X7 5.20070 0.00000 0.00000 0.00028 0.00028 5.20098 Y7 3.45613 0.00000 0.00000 -0.00009 -0.00011 3.45602 Z7 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 X8 5.20125 0.00000 0.00000 -0.00025 -0.00025 5.20101 Y8 -3.45574 0.00000 0.00000 -0.00011 -0.00013 -3.45587 Z8 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-4.311968D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|Gen|Al2Br2Cl4|CN816|17-May- 2018|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseu do=read||Bridge Br gen freq||0,1|Al,1.733437,0.000021,0.000005|Al,-1.7 33438,0.000019,-0.000003|Cl,-2.75212,1.828889,-0.000057|Br,0.000006,-0 .000029,1.786617|Br,-0.000006,-0.000169,-1.786619|Cl,-2.752358,-1.8287 18,0.000068|Cl,2.752092,1.828907,-0.000083|Cl,2.752385,-1.8287,0.00007 4||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.406308|RMSD=4.507e-009| RMSF=1.807e-006|ZeroPoint=0.0096657|Thermal=0.022526|Dipole=-0.0000031 ,-0.0000791,0.0000068|DipoleDeriv=2.2635723,-0.0000098,-0.0000013,0.00 00182,1.8894524,-0.0000229,-0.0000023,-0.0000235,1.3912451,2.2635727,0 .0000045,-0.0000018,-0.000021,1.8894525,-0.0000153,-0.0000031,-0.00001 48,1.3912452,-0.6312849,0.2487917,-0.0000078,0.3668971,-0.8057763,0.00 00153,-0.0000108,0.000014,-0.3270834,-1.0009252,-0.0000018,-0.0000005, -0.0000001,-0.2779641,0.0000138,-0.000001,0.0000104,-0.7370784,-1.0009 245,-0.0000032,-0.0000005,0.0000007,-0.2779649,-0.0000497,-0.0000013,- 0.000046,-0.7370801,-0.6313626,-0.2488294,0.0000101,-0.3669209,-0.8057 116,0.0000184,0.0000148,0.0000184,-0.3270824,-0.6312777,-0.2487866,0.0 000113,-0.366896,-0.8057845,0.0000215,0.0000174,0.0000232,-0.3270842,- 0.63137,0.2488346,-0.0000096,0.366922,-0.8057036,0.000019,-0.0000138,0 .0000185,-0.3270818|Polar=125.365574,-0.0002207,105.3776368,-0.0000774 ,-0.0005559,90.439335|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.14501761,-0.000 01132,0.26258603,-0.00000301,-0.00000859,0.06598484,-0.01548759,-0.000 00071,0.00000006,0.14501748,0.00000067,0.00521419,0.00000103,0.0000084 9,0.26258638,0.00000003,0.00000108,0.03220232,-0.00000211,-0.00000665, 0.06598461,0.00274412,-0.00000080,-0.00000005,-0.04451461,0.06407689,- 0.00000190,0.04931496,-0.00222087,-0.00136320,-0.00000009,0.06138005,- 0.12490018,0.00000344,-0.06940667,0.13380378,0.00000006,-0.00000013,-0 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.00000046,0.00277199,0.00000259,-0.00000477,0.00793725||0.00000224,-0. 00000035,0.00000085,-0.00000240,0.00000043,-0.00000026,0.00000033,-0.0 0000123,0.00000009,0.00000057,-0.00000017,0.00000516,-0.00000047,-0.00 000021,-0.00000568,0.00000051,0.00000131,-0.00000011,-0.00000054,-0.00 000111,-0.00000008,-0.00000024,0.00000133,0.00000004|||@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:09:10 2018.