Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yd3717\Desktop\hunt_comp_lab\chk.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------- two bridging Br ions -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73364 0. 0. Al -1.73364 0. 0. Br 0. 0. 1.78643 Br 0. 0. -1.78643 Cl -2.75193 1.82917 0. Cl -2.75193 -1.82917 0. Cl 2.75193 1.82917 0. Cl 2.75193 -1.82917 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733640 0.000000 0.000000 2 13 0 -1.733640 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786430 4 35 0 0.000000 0.000000 -1.786430 5 17 0 -2.751934 1.829172 0.000000 6 17 0 -2.751934 -1.829172 0.000000 7 17 0 2.751934 1.829172 0.000000 8 17 0 2.751934 -1.829172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467280 0.000000 3 Br 2.489345 2.489345 0.000000 4 Br 2.489345 2.489345 3.572860 0.000000 5 Cl 4.844197 2.093512 3.756374 3.756374 0.000000 6 Cl 4.844197 2.093512 3.756374 3.756374 3.658344 7 Cl 2.093512 4.844197 3.756374 3.756374 5.503868 8 Cl 2.093512 4.844197 3.756374 3.756374 6.608785 6 7 8 6 Cl 0.000000 7 Cl 6.608785 0.000000 8 Cl 5.503868 3.658344 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733640 0.000000 0.000000 2 13 0 -1.733640 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786430 4 35 0 0.000000 0.000000 -1.786430 5 17 0 -2.751934 1.829172 0.000000 6 17 0 -2.751934 -1.829172 0.000000 7 17 0 2.751934 1.829172 0.000000 8 17 0 2.751934 -1.829172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200902 0.2991315 0.2929408 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 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 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 17 No pseudopotential on this center. 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 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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0185648385 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40630792 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 8 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 symmetry-blocked form, NReq=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.51D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.10D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.83D-12 5.85D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.99D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 93 with 12 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53736-101.53736-101.53735-101.53735 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23078 -7.23076 -7.23076 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22605 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22587 -7.22586 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85442 -0.84201 -0.83148 -0.83135 -0.83024 Alpha occ. eigenvalues -- -0.82356 -0.49395 -0.48449 -0.43057 -0.42573 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40315 -0.38048 -0.37060 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35660 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34689 -0.34241 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06867 -0.06244 -0.03020 0.01465 0.01665 Alpha virt. eigenvalues -- 0.02755 0.02928 0.04718 0.08945 0.11973 Alpha virt. eigenvalues -- 0.13532 0.14951 0.16253 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21434 0.32019 0.32840 0.32972 0.33801 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41247 0.43204 Alpha virt. eigenvalues -- 0.43429 0.43573 0.45085 0.45509 0.46119 Alpha virt. eigenvalues -- 0.48463 0.50134 0.50688 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55994 0.57303 0.59708 0.60590 0.61058 Alpha virt. eigenvalues -- 0.61890 0.62561 0.62895 0.64004 0.67440 Alpha virt. eigenvalues -- 0.68142 0.68421 0.79567 0.84945 0.85001 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85303 0.85404 0.85559 Alpha virt. eigenvalues -- 0.86534 0.89340 0.90282 0.91707 0.92664 Alpha virt. eigenvalues -- 0.94965 0.95382 0.98979 1.01975 1.20472 Alpha virt. eigenvalues -- 1.21263 1.27155 1.27685 19.05585 19.81346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303386 -0.036901 0.213353 0.213353 -0.004217 -0.004217 2 Al -0.036901 11.303386 0.213353 0.213353 0.412290 0.412290 3 Br 0.213353 0.213353 6.815953 -0.047354 -0.017827 -0.017827 4 Br 0.213353 0.213353 -0.047354 6.815953 -0.017827 -0.017827 5 Cl -0.004217 0.412290 -0.017827 -0.017827 16.828135 -0.017266 6 Cl -0.004217 0.412290 -0.017827 -0.017827 -0.017266 16.828135 7 Cl 0.412290 -0.004217 -0.017827 -0.017827 0.000048 -0.000001 8 Cl 0.412290 -0.004217 -0.017827 -0.017827 -0.000001 0.000048 7 8 1 Al 0.412290 0.412290 2 Al -0.004217 -0.004217 3 Br -0.017827 -0.017827 4 Br -0.017827 -0.017827 5 Cl 0.000048 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828135 -0.017266 8 Cl -0.017266 16.828135 Mulliken charges: 1 1 Al 0.490664 2 Al 0.490664 3 Br -0.123995 4 Br -0.123995 5 Cl -0.183334 6 Cl -0.183334 7 Cl -0.183334 8 Cl -0.183334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490664 2 Al 0.490664 3 Br -0.123995 4 Br -0.123995 5 Cl -0.183334 6 Cl -0.183334 7 Cl -0.183334 8 Cl -0.183334 APT charges: 1 1 Al 1.848120 2 Al 1.848120 3 Br -0.672036 4 Br -0.672036 5 Cl -0.588042 6 Cl -0.588042 7 Cl -0.588042 8 Cl -0.588042 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848120 2 Al 1.848120 3 Br -0.672036 4 Br -0.672036 5 Cl -0.588042 6 Cl -0.588042 7 Cl -0.588042 8 Cl -0.588042 Electronic spatial extent (au): = 3338.4536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6907 YY= -114.1714 ZZ= -104.1893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3402 YY= -2.8209 ZZ= 7.1611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.6981 YYYY= -1155.3571 ZZZZ= -708.4933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1987 XXZZ= -580.2169 YYZZ= -317.5232 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500185648385D+02 E-N=-7.084711589729D+03 KE= 2.329845858730D+03 Symmetry AG KE= 6.165031959397D+02 Symmetry B1G KE= 4.348493660357D+02 Symmetry B2G KE= 6.651100562161D+01 Symmetry B3G KE= 4.698311544699D+01 Symmetry AU KE= 4.561547651033D+01 Symmetry B1U KE= 6.739567540749D+01 Symmetry B2U KE= 4.361647910880D+02 Symmetry B3U KE= 6.158232326796D+02 Exact polarizability: 125.352 0.000 105.402 0.000 0.000 90.427 Approx polarizability: 155.076 0.000 148.858 0.000 0.000 133.288 ******************************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: two bridging Br ions 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 -55.58459 2 Al 1 S Cor( 2S) 1.99963 -4.78838 3 Al 1 S Val( 3S) 0.63827 -0.23639 4 Al 1 S Ryd( 4S) 0.00157 0.19031 5 Al 1 px Cor( 2p) 1.99994 -2.79874 6 Al 1 px Val( 3p) 0.33045 -0.04498 7 Al 1 px Ryd( 4p) 0.00487 0.21851 8 Al 1 py Cor( 2p) 1.99997 -2.79517 9 Al 1 py Val( 3p) 0.33160 -0.03520 10 Al 1 py Ryd( 4p) 0.00782 0.17623 11 Al 1 pz Cor( 2p) 1.99994 -2.80051 12 Al 1 pz Val( 3p) 0.32320 -0.05253 13 Al 1 pz Ryd( 4p) 0.00532 0.18555 14 Al 1 dxy Ryd( 3d) 0.01346 0.63581 15 Al 1 dxz Ryd( 3d) 0.01188 0.54362 16 Al 1 dyz Ryd( 3d) 0.00952 0.45208 17 Al 1 dx2y2 Ryd( 3d) 0.01491 0.53640 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51752 19 Al 2 S Cor( 1S) 2.00000 -55.58459 20 Al 2 S Cor( 2S) 1.99963 -4.78838 21 Al 2 S Val( 3S) 0.63827 -0.23639 22 Al 2 S Ryd( 4S) 0.00157 0.19031 23 Al 2 px Cor( 2p) 1.99994 -2.79874 24 Al 2 px Val( 3p) 0.33045 -0.04498 25 Al 2 px Ryd( 4p) 0.00487 0.21851 26 Al 2 py Cor( 2p) 1.99997 -2.79517 27 Al 2 py Val( 3p) 0.33160 -0.03520 28 Al 2 py Ryd( 4p) 0.00782 0.17623 29 Al 2 pz Cor( 2p) 1.99994 -2.80051 30 Al 2 pz Val( 3p) 0.32320 -0.05253 31 Al 2 pz Ryd( 4p) 0.00532 0.18555 32 Al 2 dxy Ryd( 3d) 0.01346 0.63581 33 Al 2 dxz Ryd( 3d) 0.01188 0.54362 34 Al 2 dyz Ryd( 3d) 0.00952 0.45208 35 Al 2 dx2y2 Ryd( 3d) 0.01491 0.53640 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51752 37 Br 3 S Val( 4S) 1.86913 -0.75351 38 Br 3 S Ryd( 5S) 0.00016 19.06344 39 Br 3 px Val( 4p) 1.71278 -0.36802 40 Br 3 px Ryd( 5p) 0.00009 0.65747 41 Br 3 py Val( 4p) 1.94914 -0.35540 42 Br 3 py Ryd( 5p) 0.00014 0.54975 43 Br 3 pz Val( 4p) 1.79464 -0.37432 44 Br 3 pz Ryd( 5p) 0.00024 0.60005 45 Br 4 S Val( 4S) 1.86913 -0.75351 46 Br 4 S Ryd( 5S) 0.00016 19.06344 47 Br 4 px Val( 4p) 1.71278 -0.36802 48 Br 4 px Ryd( 5p) 0.00009 0.65747 49 Br 4 py Val( 4p) 1.94914 -0.35540 50 Br 4 py Ryd( 5p) 0.00014 0.54975 51 Br 4 pz Val( 4p) 1.79464 -0.37432 52 Br 4 pz Ryd( 5p) 0.00024 0.60005 53 Cl 5 S Cor( 1S) 2.00000 -100.78219 54 Cl 5 S Cor( 2S) 1.99977 -9.87008 55 Cl 5 S Val( 3S) 1.88504 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65670 57 Cl 5 px Cor( 2p) 1.99997 -7.22322 58 Cl 5 px Val( 3p) 1.88018 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55108 60 Cl 5 py Cor( 2p) 1.99995 -7.22541 61 Cl 5 py Val( 3p) 1.79006 -0.36884 62 Cl 5 py Ryd( 4p) 0.00118 0.49525 63 Cl 5 pz Cor( 2p) 1.99999 -7.22228 64 Cl 5 pz Val( 3p) 1.92217 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50598 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94158 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85417 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86384 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89923 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89001 71 Cl 6 S Cor( 1S) 2.00000 -100.78219 72 Cl 6 S Cor( 2S) 1.99977 -9.87008 73 Cl 6 S Val( 3S) 1.88504 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65670 75 Cl 6 px Cor( 2p) 1.99997 -7.22322 76 Cl 6 px Val( 3p) 1.88018 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55108 78 Cl 6 py Cor( 2p) 1.99995 -7.22541 79 Cl 6 py Val( 3p) 1.79006 -0.36884 80 Cl 6 py Ryd( 4p) 0.00118 0.49525 81 Cl 6 pz Cor( 2p) 1.99999 -7.22228 82 Cl 6 pz Val( 3p) 1.92217 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50598 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94158 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85417 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86384 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89923 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89001 89 Cl 7 S Cor( 1S) 2.00000 -100.78219 90 Cl 7 S Cor( 2S) 1.99977 -9.87008 91 Cl 7 S Val( 3S) 1.88504 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65670 93 Cl 7 px Cor( 2p) 1.99997 -7.22322 94 Cl 7 px Val( 3p) 1.88018 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55108 96 Cl 7 py Cor( 2p) 1.99995 -7.22541 97 Cl 7 py Val( 3p) 1.79006 -0.36884 98 Cl 7 py Ryd( 4p) 0.00118 0.49525 99 Cl 7 pz Cor( 2p) 1.99999 -7.22228 100 Cl 7 pz Val( 3p) 1.92217 -0.34249 101 Cl 7 pz Ryd( 4p) 0.00044 0.50598 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94158 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85417 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86384 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89923 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89001 107 Cl 8 S Cor( 1S) 2.00000 -100.78219 108 Cl 8 S Cor( 2S) 1.99977 -9.87008 109 Cl 8 S Val( 3S) 1.88504 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65670 111 Cl 8 px Cor( 2p) 1.99997 -7.22322 112 Cl 8 px Val( 3p) 1.88018 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55108 114 Cl 8 py Cor( 2p) 1.99995 -7.22541 115 Cl 8 py Val( 3p) 1.79006 -0.36884 116 Cl 8 py Ryd( 4p) 0.00118 0.49525 117 Cl 8 pz Cor( 2p) 1.99999 -7.22228 118 Cl 8 pz Val( 3p) 1.92217 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50598 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94158 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85417 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86384 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89923 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89001 [ 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 1.30242 9.99947 1.62352 0.07460 11.69758 Al 2 1.30242 9.99947 1.62352 0.07460 11.69758 Br 3 -0.32632 28.00000 7.32569 0.00063 35.32632 Br 4 -0.32632 28.00000 7.32569 0.00063 35.32632 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80821 0.19412 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80821 ( 99.6004% of 48) Natural Minimal Basis 163.80588 ( 99.8816% of 164) Natural Rydberg Basis 0.19412 ( 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) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) 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) 1.90 162.95523 1.04477 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 46.95758 ( 97.828% of 48) ================== ============================ Total Lewis 162.95523 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86396 ( 0.527% of 164) Rydberg non-Lewis 0.18081 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04477 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 3 ( 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 -0.1458 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 2. (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 0.1458 0.0000 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 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( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4234 0.0106 0.0000 -0.7248 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( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4234 0.0106 0.0000 0.7248 -0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 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 -0.1458 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 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 0.1458 0.0000 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 7. (1.97621) BD ( 1)Al 2 -Cl 5 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4234 -0.0106 0.0000 -0.7248 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 2 -Cl 6 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4234 -0.0106 0.0000 0.7248 -0.0236 0.0000 0.0000 0.0000 0.0391 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 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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 5 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 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.97897) LP ( 1)Br 3 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 0.6120 -0.0008 40. (1.94914) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 41. (1.97897) LP ( 1)Br 4 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6120 0.0008 42. (1.94914) 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 43. (1.98279) LP ( 1)Cl 5 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 -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 44. (1.93050) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.66( 0.08%) 0.0000 0.0000 0.0348 0.0005 0.0000 -0.8736 -0.0096 0.0000 -0.4844 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92403) LP ( 3)Cl 5 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 46. (1.98279) LP ( 1)Cl 6 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 -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 0.66( 0.08%) 0.0000 0.0000 0.0348 0.0005 0.0000 -0.8736 -0.0096 0.0000 0.4844 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92403) 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( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 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 50. (1.93050) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.66( 0.08%) 0.0000 0.0000 0.0348 0.0005 0.0000 0.8736 0.0096 0.0000 -0.4844 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92403) 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( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 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 0.66( 0.08%) 0.0000 0.0000 0.0348 0.0005 0.0000 0.8736 0.0096 0.0000 0.4844 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92403) 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 0.0000 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( 0.36%)p41.97( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0485 0.0000 0.1986 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3068 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3895 0.0000 0.8962 0.0000 0.0000 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 0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0000 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 0.0000 1.0000 0.0000 0.0000 59. (0.00411) RY*( 5)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 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 -0.5428 0.0000 0.0000 0.0000 0.0000 60. (0.00409) RY*( 6)Al 1 s( 5.11%)p 8.09( 41.39%)d10.46( 53.50%) 0.0000 0.0000 0.0186 0.2254 0.0000 0.0212 -0.6430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4639 0.5655 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 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( 1.19%)p39.57( 47.13%)d43.38( 51.68%) 0.0000 0.0000 0.0108 0.1086 0.0000 0.0664 0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7187 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.88%)d 0.06( 5.79%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0589 -0.2334 64. (0.02351) RY*( 1)Al 2 s( 0.36%)p41.97( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0485 0.0000 -0.1986 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8677 0.3068 65. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3895 0.0000 0.8962 0.0000 0.0000 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 -0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 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 0.0000 1.0000 0.0000 0.0000 68. (0.00411) RY*( 5)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 0.0000 0.0000 0.0426 0.8388 0.0000 0.0000 0.0000 0.5428 0.0000 0.0000 0.0000 0.0000 69. (0.00409) RY*( 6)Al 2 s( 5.11%)p 8.09( 41.39%)d10.46( 53.50%) 0.0000 0.0000 0.0186 0.2254 0.0000 -0.0212 0.6430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4639 0.5655 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 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( 1.19%)p39.57( 47.13%)d43.38( 51.68%) 0.0000 0.0000 0.0108 0.1086 0.0000 -0.0664 -0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.7187 72. (0.00101) RY*( 9)Al 2 s( 93.33%)p 0.01( 0.88%)d 0.06( 5.79%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0589 -0.2334 73. (0.00026) RY*( 1)Br 3 s( 35.86%)p 1.79( 64.14%) -0.0046 0.5988 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8009 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.14%)p 0.56( 35.86%) 77. (0.00026) RY*( 1)Br 4 s( 35.86%)p 1.79( 64.14%) -0.0046 0.5988 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8009 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.14%)p 0.56( 35.86%) 81. (0.00044) RY*( 1)Cl 5 s( 68.06%)p 0.33( 22.39%)d 0.14( 9.54%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3329 0.0000 0.0032 -0.3362 0.0000 0.0000 0.0000 -0.3063 0.0000 0.0000 0.0220 -0.0333 82. (0.00015) RY*( 2)Cl 5 s( 1.04%)p66.48( 69.11%)d28.71( 29.85%) 0.0000 0.0000 -0.0016 0.1019 0.0000 -0.0095 -0.8030 0.0000 0.0038 -0.2150 0.0000 0.0000 0.0000 -0.3283 0.0000 0.0000 0.4363 -0.0184 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.9472 0.0000 0.3021 -0.1060 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.09%)p99.99( 42.67%)d99.99( 57.24%) 0.0000 0.0000 0.0001 0.0305 0.0000 0.0244 -0.3319 0.0000 0.0114 -0.5620 0.0000 0.0000 0.0000 0.3077 0.0000 0.0000 -0.6702 -0.1690 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 86. (0.00005) RY*( 6)Cl 5 s( 2.03%)p18.11( 36.83%)d30.06( 61.13%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.25%)d78.90( 98.75%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 89. (0.00001) RY*( 9)Cl 5 s( 1.16%)p 4.62( 5.39%)d80.22( 93.45%) 90. (0.00044) RY*( 1)Cl 6 s( 68.06%)p 0.33( 22.39%)d 0.14( 9.54%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3329 0.0000 -0.0032 0.3362 0.0000 0.0000 0.0000 0.3063 0.0000 0.0000 0.0220 -0.0333 91. (0.00015) RY*( 2)Cl 6 s( 1.04%)p66.48( 69.11%)d28.71( 29.85%) 0.0000 0.0000 -0.0016 0.1019 0.0000 -0.0095 -0.8030 0.0000 -0.0038 0.2150 0.0000 0.0000 0.0000 0.3283 0.0000 0.0000 0.4363 -0.0184 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.9472 0.0000 0.3021 0.1060 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.09%)p99.99( 42.67%)d99.99( 57.24%) 0.0000 0.0000 0.0001 0.0305 0.0000 0.0244 -0.3319 0.0000 -0.0114 0.5620 0.0000 0.0000 0.0000 -0.3077 0.0000 0.0000 -0.6702 -0.1690 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 95. (0.00005) RY*( 6)Cl 6 s( 2.03%)p18.11( 36.83%)d30.06( 61.13%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.25%)d78.90( 98.75%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 98. (0.00001) RY*( 9)Cl 6 s( 1.16%)p 4.62( 5.39%)d80.22( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.06%)p 0.33( 22.39%)d 0.14( 9.54%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3329 0.0000 0.0032 -0.3362 0.0000 0.0000 0.0000 0.3063 0.0000 0.0000 0.0220 -0.0333 100. (0.00015) RY*( 2)Cl 7 s( 1.04%)p66.48( 69.11%)d28.71( 29.85%) 0.0000 0.0000 -0.0016 0.1019 0.0000 0.0095 0.8030 0.0000 0.0038 -0.2150 0.0000 0.0000 0.0000 0.3283 0.0000 0.0000 0.4363 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.9472 0.0000 -0.3021 -0.1060 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.09%)p99.99( 42.67%)d99.99( 57.24%) 0.0000 0.0000 0.0001 0.0305 0.0000 -0.0244 0.3319 0.0000 0.0114 -0.5620 0.0000 0.0000 0.0000 -0.3077 0.0000 0.0000 -0.6702 -0.1690 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 104. (0.00005) RY*( 6)Cl 7 s( 2.03%)p18.11( 36.83%)d30.06( 61.13%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.25%)d78.90( 98.75%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 107. (0.00001) RY*( 9)Cl 7 s( 1.16%)p 4.62( 5.39%)d80.22( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.06%)p 0.33( 22.39%)d 0.14( 9.54%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3329 0.0000 -0.0032 0.3362 0.0000 0.0000 0.0000 -0.3063 0.0000 0.0000 0.0220 -0.0333 109. (0.00015) RY*( 2)Cl 8 s( 1.04%)p66.48( 69.11%)d28.71( 29.85%) 0.0000 0.0000 -0.0016 0.1019 0.0000 0.0095 0.8030 0.0000 -0.0038 0.2150 0.0000 0.0000 0.0000 -0.3283 0.0000 0.0000 0.4363 -0.0184 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.75%)d 0.11( 10.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0188 0.9472 0.0000 -0.3021 0.1060 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.09%)p99.99( 42.67%)d99.99( 57.24%) 0.0000 0.0000 0.0001 0.0305 0.0000 -0.0244 0.3319 0.0000 -0.0114 0.5620 0.0000 0.0000 0.0000 0.3077 0.0000 0.0000 -0.6702 -0.1690 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.08%)d10.01( 90.92%) 113. (0.00005) RY*( 6)Cl 8 s( 2.03%)p18.11( 36.83%)d30.06( 61.13%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.25%)d78.90( 98.75%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 116. (0.00001) RY*( 9)Cl 8 s( 1.16%)p 4.62( 5.39%)d80.22( 93.45%) 117. (0.13522) BD*( 1)Al 1 -Br 3 ( 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 -0.1458 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 118. (0.13522) 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 0.1458 0.0000 0.0828 0.0516 ( 14.40%) -0.3794*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 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( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4234 0.0106 0.0000 -0.7248 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( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4234 0.0106 0.0000 0.7248 -0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 121. (0.13522) BD*( 1)Al 2 -Br 3 ( 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 -0.1458 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 122. (0.13522) 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 0.1458 0.0000 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 123. (0.08077) BD*( 1)Al 2 -Cl 5 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4234 -0.0106 0.0000 -0.7248 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 2 -Cl 6 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -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 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4234 -0.0106 0.0000 0.7248 -0.0236 0.0000 0.0000 0.0000 0.0391 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 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 2. BD ( 1)Al 1 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 5. BD ( 1)Al 2 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 6. BD ( 1)Al 2 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 7. BD ( 1)Al 2 -Cl 5 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 8. BD ( 1)Al 2 -Cl 6 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 39. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 115.9 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 209.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 244.1 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 151.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 64.1 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 331.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 295.9 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 29.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 118. BD*( 1)Al 1 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 121. BD*( 1)Al 2 -Br 3 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 0.0 142.9 0.0 7.1 51.3 180.0 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 3 / 69. RY*( 6)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 69. RY*( 6)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /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 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 4 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 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 4 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 -Br 3 / 60. RY*( 6)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.08 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 60. RY*( 6)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 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 -Br 3 3.08 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 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 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 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 -Br 3 1.77 0.73 0.033 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 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 68. RY*( 5)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 / 68. RY*( 5)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 / 59. RY*( 5)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 / 59. RY*( 5)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.91 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.91 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 68. RY*( 5)Al 2 0.91 1.16 0.029 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.50 1.21 0.022 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 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 0.91 1.16 0.029 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.50 1.21 0.022 46. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Cl 5 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 -Br 3 3.30 0.34 0.031 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 -Cl 5 6.26 0.45 0.047 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 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Br 4 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 0.91 1.16 0.029 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.50 1.21 0.022 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 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 4 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 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 4 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 0.91 1.16 0.029 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.50 1.21 0.022 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 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 4 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 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 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 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 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 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96180 -0.53353 118(g),122(v),119(g),120(g) 121(g),69(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53353 117(g),121(v),119(g),120(g) 122(g),69(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97621 -0.73014 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97621 -0.73014 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53353 122(g),118(v),123(g),124(g) 117(g),60(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53353 121(g),117(v),123(g),124(g) 118(g),60(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 5 1.97621 -0.73014 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 6 1.97621 -0.73014 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58459 10. CR ( 2)Al 1 1.99962 -4.78865 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79875 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80049 14. CR ( 1)Al 2 2.00000 -55.58459 15. CR ( 2)Al 2 1.99962 -4.78865 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79875 17. CR ( 4)Al 2 1.99997 -2.79516 18. CR ( 5)Al 2 1.99993 -2.80049 19. CR ( 1)Cl 5 2.00000 -100.78222 20. CR ( 2)Cl 5 1.99977 -9.87118 66(v),64(v),68(v) 21. CR ( 3)Cl 5 1.99997 -7.22321 22. CR ( 4)Cl 5 1.99995 -7.22539 23. CR ( 5)Cl 5 1.99999 -7.22228 24. CR ( 1)Cl 6 2.00000 -100.78222 25. CR ( 2)Cl 6 1.99977 -9.87118 66(v),64(v),68(v) 26. CR ( 3)Cl 6 1.99997 -7.22321 27. CR ( 4)Cl 6 1.99995 -7.22539 28. CR ( 5)Cl 6 1.99999 -7.22228 29. CR ( 1)Cl 7 2.00000 -100.78222 30. CR ( 2)Cl 7 1.99977 -9.87118 57(v),55(v),59(v) 31. CR ( 3)Cl 7 1.99997 -7.22321 32. CR ( 4)Cl 7 1.99995 -7.22539 33. CR ( 5)Cl 7 1.99999 -7.22228 34. CR ( 1)Cl 8 2.00000 -100.78222 35. CR ( 2)Cl 8 1.99977 -9.87118 57(v),55(v),59(v) 36. CR ( 3)Cl 8 1.99997 -7.22321 37. CR ( 4)Cl 8 1.99995 -7.22539 38. CR ( 5)Cl 8 1.99999 -7.22228 39. LP ( 1)Br 3 1.97897 -0.60047 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94914 -0.35540 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 4 1.97897 -0.60047 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94914 -0.35540 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98279 -0.89007 66(v),124(v),68(v),64(v) 69(v) 44. LP ( 2)Cl 5 1.93050 -0.34250 124(v),121(v),122(v),64(v) 66(v) 45. LP ( 3)Cl 5 1.92403 -0.34271 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98279 -0.89007 66(v),123(v),68(v),64(v) 69(v) 47. LP ( 2)Cl 6 1.93050 -0.34250 123(v),121(v),122(v),64(v) 66(v) 48. LP ( 3)Cl 6 1.92403 -0.34271 121(v),122(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98279 -0.89007 57(v),120(v),59(v),55(v) 60(v) 50. LP ( 2)Cl 7 1.93050 -0.34250 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92403 -0.34271 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89007 57(v),119(v),59(v),55(v) 60(v) 53. LP ( 2)Cl 8 1.93050 -0.34250 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92403 -0.34271 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02351 0.52751 56. RY*( 2)Al 1 0.02117 0.49667 57. RY*( 3)Al 1 0.01920 0.48790 58. RY*( 4)Al 1 0.00952 0.45208 59. RY*( 5)Al 1 0.00411 0.26753 60. RY*( 6)Al 1 0.00409 0.31771 61. RY*( 7)Al 1 0.00324 0.21693 62. RY*( 8)Al 1 0.00204 0.34903 63. RY*( 9)Al 1 0.00101 0.22490 64. RY*( 1)Al 2 0.02351 0.52751 65. RY*( 2)Al 2 0.02117 0.49667 66. RY*( 3)Al 2 0.01920 0.48790 67. RY*( 4)Al 2 0.00952 0.45208 68. RY*( 5)Al 2 0.00411 0.26753 69. RY*( 6)Al 2 0.00409 0.31771 70. RY*( 7)Al 2 0.00324 0.21693 71. RY*( 8)Al 2 0.00204 0.34903 72. RY*( 9)Al 2 0.00101 0.22490 73. RY*( 1)Br 3 0.00026 8.35895 74. RY*( 2)Br 3 0.00013 0.54974 75. RY*( 3)Br 3 0.00008 0.65757 76. RY*( 4)Br 3 0.00000 11.30610 77. RY*( 1)Br 4 0.00026 8.35895 78. RY*( 2)Br 4 0.00013 0.54974 79. RY*( 3)Br 4 0.00008 0.65757 80. RY*( 4)Br 4 0.00000 11.30610 81. RY*( 1)Cl 5 0.00044 0.82447 82. RY*( 2)Cl 5 0.00015 0.58012 83. RY*( 3)Cl 5 0.00015 0.56666 84. RY*( 4)Cl 5 0.00012 0.80599 85. RY*( 5)Cl 5 0.00009 0.80382 86. RY*( 6)Cl 5 0.00005 0.66030 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72469 89. RY*( 9)Cl 5 0.00001 0.83622 90. RY*( 1)Cl 6 0.00044 0.82447 91. RY*( 2)Cl 6 0.00015 0.58012 92. RY*( 3)Cl 6 0.00015 0.56666 93. RY*( 4)Cl 6 0.00012 0.80599 94. RY*( 5)Cl 6 0.00009 0.80382 95. RY*( 6)Cl 6 0.00005 0.66030 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72469 98. RY*( 9)Cl 6 0.00001 0.83622 99. RY*( 1)Cl 7 0.00044 0.82447 100. RY*( 2)Cl 7 0.00015 0.58012 101. RY*( 3)Cl 7 0.00015 0.56666 102. RY*( 4)Cl 7 0.00012 0.80599 103. RY*( 5)Cl 7 0.00009 0.80382 104. RY*( 6)Cl 7 0.00005 0.66030 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72469 107. RY*( 9)Cl 7 0.00001 0.83622 108. RY*( 1)Cl 8 0.00044 0.82447 109. RY*( 2)Cl 8 0.00015 0.58012 110. RY*( 3)Cl 8 0.00015 0.56666 111. RY*( 4)Cl 8 0.00012 0.80599 112. RY*( 5)Cl 8 0.00009 0.80382 113. RY*( 6)Cl 8 0.00005 0.66030 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72469 116. RY*( 9)Cl 8 0.00001 0.83622 117. BD*( 1)Al 1 -Br 3 0.13522 0.00157 122(v),118(g),121(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13522 0.00157 122(g),117(g),121(v),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10359 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10359 121. BD*( 1)Al 2 -Br 3 0.13522 0.00157 122(g),118(v),117(g),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13522 0.00157 117(v),118(g),121(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 5 0.08077 0.10359 124. BD*( 1)Al 2 -Cl 6 0.08077 0.10359 ------------------------------- Total Lewis 162.95523 ( 99.3629%) Valence non-Lewis 0.86396 ( 0.5268%) Rydberg non-Lewis 0.18081 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9361 -4.7929 -3.2371 -0.0051 -0.0024 -0.0020 Low frequencies --- 14.9460 63.3282 86.1024 Diagonal vibrational polarizability: 102.8589904 74.6689021 47.7404215 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 B2U AU B3G Frequencies -- 14.9460 63.3282 86.1021 Red. masses -- 41.0129 34.9689 47.7859 Frc consts -- 0.0054 0.0826 0.2087 IR Inten -- 0.3425 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 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 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 AG B1U B1G Frequencies -- 86.8527 107.5899 111.0928 Red. masses -- 36.1694 44.4404 32.7377 Frc consts -- 0.1608 0.3031 0.2381 IR Inten -- 0.0000 4.5709 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 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 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 B3U B2G B2U Frequencies -- 125.6498 134.8968 138.3734 Red. masses -- 40.8818 47.1411 39.3301 Frc consts -- 0.3803 0.5054 0.4437 IR Inten -- 8.1434 0.0000 7.0393 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 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 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 AG B2G B3U Frequencies -- 162.6673 196.8820 241.0153 Red. masses -- 53.6524 30.8882 36.9944 Frc consts -- 0.8364 0.7054 1.2661 IR Inten -- 0.0000 0.0000 99.8071 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 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 5 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 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 AG B1U B3U Frequencies -- 246.7566 341.2926 467.0738 Red. masses -- 36.5213 30.2295 30.5929 Frc consts -- 1.3102 2.0746 3.9323 IR Inten -- 0.0000 160.6411 346.4714 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 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 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 AG B1G B2U Frequencies -- 493.7573 608.0906 616.3048 Red. masses -- 30.0662 29.1539 29.0945 Frc consts -- 4.3187 6.3516 6.5111 IR Inten -- 0.0000 0.0000 331.8851 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 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 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 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 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 -- 3470.054496033.269806160.77208 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52009 0.29913 0.29294 Zero-point vibrational energy 25376.8 (Joules/Mol) 6.06520 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.50 91.12 123.88 124.96 154.80 (Kelvin) 159.84 180.78 194.09 199.09 234.04 283.27 346.77 355.03 491.04 672.01 710.41 874.91 886.72 Zero-point correction= 0.009666 (Hartree/Particle) Thermal correction to Energy= 0.022525 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033528 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= -2352.439836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.952 119.962 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.467 Vibrational 12.357 30.990 46.028 Vibration 1 0.593 1.986 7.213 Vibration 2 0.597 1.972 4.351 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 1.918 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 1.795 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 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 0.264174D+16 15.421890 35.510214 Total V=0 0.737412D+20 19.867710 45.747093 Vib (Bot) 0.100271D+02 1.001174 2.305288 Vib (Bot) 1 0.138619D+02 1.141823 2.629144 Vib (Bot) 2 0.325954D+01 0.513156 1.181585 Vib (Bot) 3 0.238951D+01 0.378309 0.871088 Vib (Bot) 4 0.236856D+01 0.374485 0.862283 Vib (Bot) 5 0.190460D+01 0.279803 0.644271 Vib (Bot) 6 0.184318D+01 0.265568 0.611492 Vib (Bot) 7 0.162423D+01 0.210647 0.485034 Vib (Bot) 8 0.150938D+01 0.178799 0.411700 Vib (Bot) 9 0.147011D+01 0.167350 0.385339 Vib (Bot) 10 0.124179D+01 0.094048 0.216553 Vib (Bot) 11 0.101396D+01 0.006023 0.013868 Vib (Bot) 12 0.813185D+00 -0.089811 -0.206797 Vib (Bot) 13 0.792157D+00 -0.101189 -0.232995 Vib (Bot) 14 0.543619D+00 -0.264705 -0.609507 Vib (Bot) 15 0.362019D+00 -0.441269 -1.016060 Vib (Bot) 16 0.334702D+00 -0.475342 -1.094515 Vib (Bot) 17 0.243510D+00 -0.613484 -1.412599 Vib (Bot) 18 0.238211D+00 -0.623038 -1.434598 Vib (V=0) 0.279894D+06 5.446994 12.542167 Vib (V=0) 1 0.143709D+02 1.157485 2.665207 Vib (V=0) 2 0.379766D+01 0.579516 1.334386 Vib (V=0) 3 0.294126D+01 0.468534 1.078838 Vib (V=0) 4 0.292076D+01 0.465496 1.071844 Vib (V=0) 5 0.246914D+01 0.392545 0.903868 Vib (V=0) 6 0.240979D+01 0.381980 0.879541 Vib (V=0) 7 0.219945D+01 0.342314 0.788206 Vib (V=0) 8 0.209004D+01 0.320155 0.737184 Vib (V=0) 9 0.205281D+01 0.312349 0.719211 Vib (V=0) 10 0.183867D+01 0.264504 0.609043 Vib (V=0) 11 0.163054D+01 0.212332 0.488912 Vib (V=0) 12 0.145460D+01 0.162745 0.374734 Vib (V=0) 13 0.143676D+01 0.157383 0.362388 Vib (V=0) 14 0.123859D+01 0.092929 0.213977 Vib (V=0) 15 0.111730D+01 0.048169 0.110914 Vib (V=0) 16 0.110169D+01 0.042058 0.096841 Vib (V=0) 17 0.105614D+01 0.023723 0.054625 Vib (V=0) 18 0.105385D+01 0.022777 0.052446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101636D+07 6.007049 13.831740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000016105 0.000000000 0.000000000 2 13 0.000016105 0.000000000 0.000000000 3 35 0.000000000 0.000000000 0.000019161 4 35 0.000000000 0.000000000 -0.000019161 5 17 -0.000003007 -0.000033876 0.000000000 6 17 -0.000003007 0.000033876 0.000000000 7 17 0.000003007 -0.000033876 0.000000000 8 17 0.000003007 0.000033876 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033876 RMS 0.000015652 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 0.00531 0.01025 0.01524 0.01530 Eigenvalues --- 0.02031 0.02450 0.02862 0.03289 0.04715 Eigenvalues --- 0.06382 0.09880 0.11511 0.15671 0.25815 Eigenvalues --- 0.28436 0.41369 0.42346 Angle between quadratic step and forces= 33.68 degrees. ClnCor: largest displacement from symmetrization is 2.64D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.57D-27 for atom 3. TrRot= 0.000000 0.000000 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 3.27610 -0.00002 0.00000 -0.00037 -0.00037 3.27574 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.27610 0.00002 0.00000 0.00037 0.00037 -3.27574 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.37586 0.00002 0.00000 0.00029 0.00029 3.37616 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.37586 -0.00002 0.00000 -0.00029 -0.00029 -3.37616 X5 -5.20040 0.00000 0.00000 -0.00059 -0.00059 -5.20099 Y5 3.45663 -0.00003 0.00000 -0.00069 -0.00069 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.20040 0.00000 0.00000 -0.00059 -0.00059 -5.20099 Y6 -3.45663 0.00003 0.00000 0.00069 0.00069 -3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.20040 0.00000 0.00000 0.00059 0.00059 5.20099 Y7 3.45663 -0.00003 0.00000 -0.00069 -0.00069 3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.20040 0.00000 0.00000 0.00059 0.00059 5.20099 Y8 -3.45663 0.00003 0.00000 0.00069 0.00069 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-6.163439D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|Gen|Al2Br2Cl4|YD3717|10 -May-2019|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo =read||two bridging Br ions||0,1|Al,1.73364,0.,0.|Al,-1.73364,0.,0.|Br ,0.,0.,1.78643|Br,0.,0.,-1.78643|Cl,-2.751934,1.829172,0.|Cl,-2.751934 ,-1.829172,0.|Cl,2.751934,1.829172,0.|Cl,2.751934,-1.829172,0.||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-2352.4063079|RMSD=4.493e-009|RMSF=1. 565e-005|ZeroPoint=0.0096655|Thermal=0.0225255|Dipole=0.,0.,0.|DipoleD eriv=2.263458,0.,0.,0.,1.8896966,0.,0.,0.,1.3912044,2.263458,0.,0.,0., 1.8896966,0.,0.,0.,1.3912044,-1.0010841,0.,0.,0.,-0.278016,0.,0.,0.,-0 .7370068,-1.0010841,0.,0.,0.,-0.278016,0.,0.,0.,-0.7370068,-0.6311869, 0.2486658,0.,0.3669517,-0.8058403,0.,0.,0.,-0.3270988,-0.6311869,-0.24 86658,0.,-0.3669517,-0.8058403,0.,0.,0.,-0.3270988,-0.6311869,-0.24866 58,0.,-0.3669517,-0.8058403,0.,0.,0.,-0.3270988,-0.6311869,0.2486658,0 .,0.3669517,-0.8058403,0.,0.,0.,-0.3270988|Polar=125.3519921,0.,105.40 21202,0.,0.,90.4274423|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NIm ag=0||0.14492615,0.,0.26257720,0.,0.,0.06598676,-0.01548247,0.,0.,0.14 492615,0.,0.00521232,0.,0.,0.26257720,0.,0.,0.03219929,0.,0.,0.0659867 6,-0.02298800,0.,0.00966831,-0.02298800,0.,-0.00966831,0.05670895,0.,- 0.00764343,0.,0.,-0.00764343,0.,0.,0.01366681,0.01897200,0.,-0.0354848 9,-0.01897200,0.,-0.03548489,0.,0.,0.08439905,-0.02298800,0.,-0.009668 31,-0.02298800,0.,0.00966831,0.00650242,0.,0.,0.05670895,0.,-0.0076434 3,0.,0.,-0.00764343,0.,0.,0.00297440,0.,0.,0.01366681,-0.01897200,0.,- 0.03548489,0.01897200,0.,-0.03548489,0.,0.,-0.01644530,0.,0.,0.0843990 5,0.00274378,-0.00000068,0.,-0.04447761,0.06403277,0.,-0.00430884,0.00 373122,-0.00224967,-0.00430884,0.00373122,0.00224967,0.04928134,-0.002 22156,-0.00136337,0.,0.06133716,-0.12488796,0.,0.00349737,-0.00033859, 0.00068370,0.00349737,-0.00033859,-0.00068370,-0.06936646,0.13377999,0 .,0.,-0.00464040,0.,0.,-0.00896773,-0.00511164,0.00261223,0.00075401,0 .00511164,-0.00261223,0.00075401,0.,0.,0.00794430,0.00274378,0.0000006 8,0.,-0.04447761,-0.06403277,0.,-0.00430884,-0.00373122,-0.00224967,-0 .00430884,-0.00373122,0.00224967,0.00240082,0.00213102,0.,0.04928134,0 .00222156,-0.00136337,0.,-0.06133716,-0.12488796,0.,-0.00349737,-0.000 33859,-0.00068370,-0.00349737,-0.00033859,0.00068370,-0.00213102,-0.00 769474,0.,0.06936646,0.13377999,0.,0.,-0.00464040,0.,0.,-0.00896773,-0 .00511164,-0.00261223,0.00075401,0.00511164,0.00261223,0.00075401,0.,0 .,0.00276941,0.,0.,0.00794430,-0.04447761,-0.06403277,0.,0.00274378,0. 00000068,0.,-0.00430884,-0.00373122,0.00224967,-0.00430884,-0.00373122 ,-0.00224967,-0.00068340,0.00056107,0.,-0.00064724,-0.00056402,0.,0.04 928134,-0.06133716,-0.12488796,0.,0.00222156,-0.00136337,0.,-0.0034973 7,-0.00033859,0.00068370,-0.00349737,-0.00033859,-0.00068370,-0.000561 07,0.00098978,0.,-0.00056402,-0.00014652,0.,0.06936646,0.13377999,0.,0 .,-0.00896773,0.,0.,-0.00464040,0.00511164,0.00261223,0.00075401,-0.00 511164,-0.00261223,0.00075401,0.,0.,0.00062704,0.,0.,0.00075937,0.,0., 0.00794430,-0.04447761,0.06403277,0.,0.00274378,-0.00000068,0.,-0.0043 0884,0.00373122,0.00224967,-0.00430884,0.00373122,-0.00224967,-0.00064 724,0.00056402,0.,-0.00068340,-0.00056107,0.,0.00240082,-0.00213102,0. ,0.04928134,0.06133716,-0.12488796,0.,-0.00222156,-0.00136337,0.,0.003 49737,-0.00033859,-0.00068370,0.00349737,-0.00033859,0.00068370,0.0005 6402,-0.00014652,0.,0.00056107,0.00098978,0.,0.00213102,-0.00769474,0. ,-0.06936646,0.13377999,0.,0.,-0.00896773,0.,0.,-0.00464040,0.00511164 ,-0.00261223,0.00075401,-0.00511164,0.00261223,0.00075401,0.,0.,0.0007 5937,0.,0.,0.00062704,0.,0.,0.00276941,0.,0.,0.00794430||0.00001611,0. ,0.,-0.00001611,0.,0.,0.,0.,-0.00001916,0.,0.,0.00001916,0.00000301,0. 00003388,0.,0.00000301,-0.00003388,0.,-0.00000301,0.00003388,0.,-0.000 00301,-0.00003388,0.|||@ MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 13:16:51 2019.