Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6928. 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 03-May-2019 ****************************************** %chk=H:\yr2inorganiclab\Al2Cl4Br2\LAZ_BRIDGING_BR_freq1.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0. 1.7874 Br 0. 0. -1.7874 Al 1.72439 0. 0. Al -1.72439 0. 0. Cl -2.76078 1.8346 0. Cl -2.76078 -1.8346 0. Cl 2.76078 1.8346 0. Cl 2.76078 -1.8346 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 1.787395 2 35 0 0.000000 0.000000 -1.787395 3 13 0 1.724393 0.000000 0.000000 4 13 0 -1.724393 0.000000 0.000000 5 17 0 -2.760778 1.834599 0.000000 6 17 0 -2.760778 -1.834599 0.000000 7 17 0 2.760778 1.834599 0.000000 8 17 0 2.760778 -1.834599 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.574790 0.000000 3 Al 2.483609 2.483609 0.000000 4 Al 2.483609 2.483609 3.448786 0.000000 5 Cl 3.765957 3.765957 4.845876 2.107095 0.000000 6 Cl 3.765957 3.765957 4.845876 2.107095 3.669198 7 Cl 3.765957 3.765957 2.107095 4.845876 5.521556 8 Cl 3.765957 3.765957 2.107095 4.845876 6.629524 6 7 8 6 Cl 0.000000 7 Cl 6.629524 0.000000 8 Cl 5.521556 3.669198 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 35 0 0.000000 0.000000 1.787395 2 35 0 0.000000 0.000000 -1.787395 3 13 0 1.724393 0.000000 0.000000 4 13 0 -1.724393 0.000000 0.000000 5 17 0 -2.760778 1.834599 0.000000 6 17 0 -2.760778 -1.834599 0.000000 7 17 0 2.760778 1.834599 0.000000 8 17 0 2.760778 -1.834599 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5183163 0.2977437 0.2919865 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 4 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 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3365474033 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.10D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B3U) (AG) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B1U) (B2G) (B2U) (B3U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=7334675. 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) = -571.432830979 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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=7293647. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.42D-14 8.33D-09 XBig12= 8.90D+01 3.55D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.42D-14 8.33D-09 XBig12= 8.03D+00 8.66D-01. 12 vectors produced by pass 2 Test12= 1.42D-14 8.33D-09 XBig12= 1.05D-01 1.08D-01. 12 vectors produced by pass 3 Test12= 1.42D-14 8.33D-09 XBig12= 6.78D-04 5.89D-03. 12 vectors produced by pass 4 Test12= 1.42D-14 8.33D-09 XBig12= 1.97D-06 3.87D-04. 12 vectors produced by pass 5 Test12= 1.42D-14 8.33D-09 XBig12= 6.32D-09 1.94D-05. 6 vectors produced by pass 6 Test12= 1.42D-14 8.33D-09 XBig12= 1.54D-11 7.75D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 8.33D-09 XBig12= 2.36D-14 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.77D-15 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 96.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.16741 -56.16740 -4.25842 -4.25842 -2.81205 Alpha occ. eigenvalues -- -2.81205 -2.81151 -2.81150 -2.80993 -2.80993 Alpha occ. eigenvalues -- -0.86079 -0.84229 -0.83336 -0.83274 -0.83076 Alpha occ. eigenvalues -- -0.83063 -0.49735 -0.48960 -0.43885 -0.42906 Alpha occ. eigenvalues -- -0.42057 -0.40783 -0.40653 -0.38836 -0.37750 Alpha occ. eigenvalues -- -0.37538 -0.36304 -0.36207 -0.35984 -0.35343 Alpha occ. eigenvalues -- -0.35220 -0.34685 -0.34348 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07196 -0.03380 0.01402 0.01411 Alpha virt. eigenvalues -- 0.02450 0.02624 0.04409 0.09162 0.11481 Alpha virt. eigenvalues -- 0.14306 0.14546 0.16911 0.17983 0.19297 Alpha virt. eigenvalues -- 0.21624 0.33107 0.36665 0.37956 0.43340 Alpha virt. eigenvalues -- 0.44400 0.44641 0.45152 0.47224 0.48047 Alpha virt. eigenvalues -- 0.48243 0.51754 0.52532 0.56397 0.59033 Alpha virt. eigenvalues -- 0.60481 0.64119 0.68811 0.70571 0.71767 Alpha virt. eigenvalues -- 0.72287 0.72808 0.73468 0.76543 0.77244 Alpha virt. eigenvalues -- 0.79414 0.80551 0.80809 0.90269 7.96860 Alpha virt. eigenvalues -- 8.22410 9.28221 9.31355 19.00902 19.75529 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B3U)--O (B1U)--O Eigenvalues -- -56.16741 -56.16740 -4.25842 -4.25842 -2.81205 1 1 Br 1S -0.00009 0.00000 -0.00008 0.00000 -0.00004 2 2S 0.00024 0.00000 -0.00040 0.00000 -0.00061 3 3PX 0.00000 -0.00005 0.00000 -0.00019 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00007 0.00000 -0.00027 0.00000 -0.00021 6 4PX 0.00000 0.00042 0.00000 -0.00048 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ -0.00048 0.00000 0.00208 0.00000 0.00294 9 2 Br 1S -0.00009 0.00000 -0.00008 0.00000 0.00004 10 2S 0.00024 0.00000 -0.00040 0.00000 0.00061 11 3PX 0.00000 -0.00005 0.00000 -0.00019 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ -0.00007 0.00000 0.00027 0.00000 -0.00021 14 4PX 0.00000 0.00042 0.00000 -0.00048 0.00000 15 4PY 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0.00000 -0.00019 77 8 Cl 1S -0.00011 -0.00019 0.00016 0.00022 0.00000 78 2S 0.00045 0.00063 -0.00113 -0.00118 0.00000 79 3PX -0.00003 0.00000 -0.00001 -0.00001 0.00000 80 3PY -0.00001 -0.00002 0.00023 0.00026 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 82 4PX -0.00018 -0.00024 0.00066 0.00052 0.00000 83 4PY 0.00044 0.00049 -0.00164 -0.00175 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 6 7 8 9 10 (B2G)--O (B3U)--O (AG)--O (B1G)--O (B2U)--O Eigenvalues -- -2.81205 -2.81151 -2.81150 -2.80993 -2.80993 1 1 Br 1S 0.00000 0.00000 0.00006 0.00000 0.00000 2 2S 0.00000 0.00000 0.00078 0.00000 0.00000 3 3PX 0.00005 0.00068 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00036 5 3PZ 0.00000 0.00000 0.00014 0.00000 0.00000 6 4PX -0.00273 0.00040 0.00000 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 0.00000 -0.00143 8 4PZ 0.00000 0.00000 -0.00314 0.00000 0.00000 9 2 Br 1S 0.00000 0.00000 0.00006 0.00000 0.00000 10 2S 0.00000 0.00000 0.00078 0.00000 0.00000 11 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7 Cl 1S 0.14846 -0.28401 -0.24350 0.00000 0.29259 70 2S 0.09802 -0.19014 -0.16230 0.00000 0.19153 71 3PX -0.01388 0.02077 0.01601 0.00000 -0.02047 72 3PY -0.02227 0.03722 0.02938 0.00000 -0.03248 73 3PZ 0.00000 0.00000 0.00000 0.00184 0.00000 74 4PX -0.00926 0.01159 0.00437 0.00000 -0.00743 75 4PY -0.01091 0.01593 0.01182 0.00000 -0.00960 76 4PZ 0.00000 0.00000 0.00000 0.00267 0.00000 77 8 Cl 1S 0.14846 -0.28401 -0.24350 0.00000 -0.29259 78 2S 0.09802 -0.19014 -0.16230 0.00000 -0.19153 79 3PX -0.01388 0.02077 0.01601 0.00000 0.02047 80 3PY 0.02227 -0.03722 -0.02938 0.00000 -0.03248 81 3PZ 0.00000 0.00000 0.00000 0.00184 0.00000 82 4PX -0.00926 0.01159 0.00437 0.00000 0.00743 83 4PY 0.01091 -0.01593 -0.01182 0.00000 -0.00960 84 4PZ 0.00000 0.00000 0.00000 0.00267 0.00000 16 17 18 19 20 (B1G)--O (B3U)--O (AG)--O (B2G)--O (AG)--O Eigenvalues -- -0.83063 -0.49735 -0.48960 -0.43885 -0.42906 1 1 Br 1S 0.00000 0.00000 -0.06888 0.00000 0.02115 2 2S 0.00000 0.00000 -0.21569 0.00000 0.07213 3 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0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6 Cl 1S 0.72345 62 2S 0.43199 0.37467 63 3PX 0.00000 0.00000 0.52053 64 3PY 0.00000 0.00000 0.00000 0.47978 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53623 66 4PX 0.00000 0.00000 0.31929 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26044 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35240 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.48697 67 4PY 0.00000 0.35522 68 4PZ 0.00000 0.00000 0.57037 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72345 70 2S 0.00000 0.00000 0.00000 0.43199 0.37467 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00003 78 2S 0.00000 0.00000 0.00000 0.00003 0.00018 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 -0.00009 -0.00107 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52053 72 3PY 0.00000 0.47978 73 3PZ 0.00000 0.00000 0.53623 74 4PX 0.31929 0.00000 0.00000 0.48697 75 4PY 0.00000 0.26044 0.00000 0.00000 0.35522 76 4PZ 0.00000 0.00000 0.35240 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 78 2S 0.00000 -0.00008 0.00000 0.00000 -0.00107 79 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00062 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 0.00000 0.00000 -0.00028 0.00000 83 4PY 0.00000 -0.00062 0.00000 0.00000 -0.00658 84 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57037 77 8 Cl 1S 0.00000 0.72345 78 2S 0.00000 0.43199 0.37467 79 3PX 0.00000 0.00000 0.00000 0.52053 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47978 81 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31929 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26044 84 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53623 82 4PX 0.00000 0.48697 83 4PY 0.00000 0.00000 0.35522 84 4PZ 0.35240 0.00000 0.00000 0.57037 Gross orbital populations: 1 1 1 Br 1S 0.48304 2 2S 1.48867 3 3PX 0.88768 4 3PY 1.01385 5 3PZ 0.90898 6 4PX 0.68753 7 4PY 0.91007 8 4PZ 0.73245 9 2 Br 1S 0.48304 10 2S 1.48867 11 3PX 0.88768 12 3PY 1.01385 13 3PZ 0.90898 14 4PX 0.68753 15 4PY 0.91007 16 4PZ 0.73245 17 3 Al 1S 1.99972 18 2S 1.99563 19 2PX 1.98727 20 2PY 1.98815 21 2PZ 1.98717 22 3S 0.85530 23 3PX 0.42551 24 3PY 0.51800 25 3PZ 0.34892 26 4S -0.05148 27 4PX 0.07627 28 4PY 0.02463 29 4PZ 0.06312 30 5D 0 0.04253 31 5D+1 0.07336 32 5D-1 0.04876 33 5D+2 0.08700 34 5D-2 0.09698 35 4 Al 1S 1.99972 36 2S 1.99563 37 2PX 1.98727 38 2PY 1.98815 39 2PZ 1.98717 40 3S 0.85530 41 3PX 0.42551 42 3PY 0.51800 43 3PZ 0.34892 44 4S -0.05148 45 4PX 0.07627 46 4PY 0.02463 47 4PZ 0.06312 48 5D 0 0.04253 49 5D+1 0.07336 50 5D-1 0.04876 51 5D+2 0.08700 52 5D-2 0.09698 53 5 Cl 1S 1.16588 54 2S 0.77379 55 3PX 0.88254 56 3PY 0.82699 57 3PZ 0.90664 58 4PX 0.88564 59 4PY 0.74442 60 4PZ 0.97454 61 6 Cl 1S 1.16588 62 2S 0.77379 63 3PX 0.88254 64 3PY 0.82699 65 3PZ 0.90664 66 4PX 0.88564 67 4PY 0.74442 68 4PZ 0.97454 69 7 Cl 1S 1.16588 70 2S 0.77379 71 3PX 0.88254 72 3PY 0.82699 73 3PZ 0.90664 74 4PX 0.88564 75 4PY 0.74442 76 4PZ 0.97454 77 8 Cl 1S 1.16588 78 2S 0.77379 79 3PX 0.88254 80 3PY 0.82699 81 3PZ 0.90664 82 4PX 0.88564 83 4PY 0.74442 84 4PZ 0.97454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.794847 -0.046821 0.211853 0.211853 -0.014866 -0.014866 2 Br -0.046821 6.794847 0.211853 0.211853 -0.014866 -0.014866 3 Al 0.211853 0.211853 11.338622 -0.047274 -0.003339 -0.003339 4 Al 0.211853 0.211853 -0.047274 11.338622 0.429235 0.429235 5 Cl -0.014866 -0.014866 -0.003339 0.429235 6.775450 -0.011179 6 Cl -0.014866 -0.014866 -0.003339 0.429235 -0.011179 6.775450 7 Cl -0.014866 -0.014866 0.429235 -0.003339 0.000006 0.000000 8 Cl -0.014866 -0.014866 0.429235 -0.003339 0.000000 0.000006 7 8 1 Br -0.014866 -0.014866 2 Br -0.014866 -0.014866 3 Al 0.429235 0.429235 4 Al -0.003339 -0.003339 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775450 -0.011179 8 Cl -0.011179 6.775450 Mulliken charges: 1 1 Br -0.112269 2 Br -0.112269 3 Al 0.433153 4 Al 0.433153 5 Cl -0.160442 6 Cl -0.160442 7 Cl -0.160442 8 Cl -0.160442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.112269 2 Br -0.112269 3 Al 0.433153 4 Al 0.433153 5 Cl -0.160442 6 Cl -0.160442 7 Cl -0.160442 8 Cl -0.160442 APT charges: 1 1 Br -0.671266 2 Br -0.671266 3 Al 1.859945 4 Al 1.859945 5 Cl -0.594340 6 Cl -0.594340 7 Cl -0.594340 8 Cl -0.594340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.671266 2 Br -0.671266 3 Al 1.859945 4 Al 1.859945 5 Cl -0.594340 6 Cl -0.594340 7 Cl -0.594340 8 Cl -0.594340 Electronic spatial extent (au): = 1781.4529 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= -116.7852 YY= -114.9530 ZZ= -100.4741 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0478 YY= -4.2156 ZZ= 10.2633 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= -2918.6584 YYYY= -1126.3682 ZZZZ= -701.8273 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.8094 XXZZ= -557.2061 YYZZ= -306.8072 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283365474033D+02 E-N=-1.983458434780D+03 KE= 5.148247218801D+02 Symmetry AG KE= 2.069751017472D+02 Symmetry B1G KE= 2.453932333573D+01 Symmetry B2G KE= 2.275620457977D+01 Symmetry B3G KE= 3.080797224227D+00 Symmetry AU KE= 1.734955205459D+00 Symmetry B1U KE= 2.374244441458D+01 Symmetry B2U KE= 2.580099537615D+01 Symmetry B3U KE= 2.061948999970D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.167408 79.224317 2 (B3U)--O -56.167402 79.225083 3 (AG)--O -4.258422 10.836817 4 (B3U)--O -4.258417 10.838200 5 (B1U)--O -2.812049 9.814017 6 (B2G)--O -2.812048 9.814726 7 (B3U)--O -2.811506 9.805210 8 (AG)--O -2.811500 9.806393 9 (B1G)--O -2.809935 9.799762 10 (B2U)--O -2.809927 9.800924 11 (AG)--O -0.860792 0.494216 12 (B3U)--O -0.842286 0.585343 13 (AG)--O -0.833363 0.557586 14 (B1U)--O -0.832738 0.484720 15 (B2U)--O -0.830764 0.586712 16 (B1G)--O -0.830629 0.588434 17 (B3U)--O -0.497345 0.926856 18 (AG)--O -0.489596 0.859147 19 (B2G)--O -0.438846 0.706014 20 (AG)--O -0.429056 0.885787 21 (B2U)--O -0.420565 0.843208 22 (B3U)--O -0.407826 0.878565 23 (B1G)--O -0.406531 0.993316 24 (B1U)--O -0.388361 0.768517 25 (B3G)--O -0.377499 0.679703 26 (B2U)--O -0.375379 0.784817 27 (AG)--O -0.363043 0.823288 28 (B1U)--O -0.362075 0.803968 29 (B3U)--O -0.359844 0.838193 30 (AU)--O -0.353428 0.867478 31 (B2G)--O -0.352198 0.857362 32 (B1G)--O -0.346847 0.888151 33 (B3G)--O -0.343481 0.860696 34 (B2U)--O -0.340165 0.884837 35 (AG)--V -0.078215 1.301425 36 (B3U)--V -0.071957 1.671231 37 (B1U)--V -0.033796 1.020755 38 (B3U)--V 0.014016 0.846939 39 (AG)--V 0.014110 0.936352 40 (B2U)--V 0.024505 0.748032 41 (B2G)--V 0.026240 1.213745 42 (B1G)--V 0.044095 0.839463 43 (AG)--V 0.091621 0.912038 44 (B2G)--V 0.114811 0.883832 45 (B3U)--V 0.143058 1.285174 46 (B1U)--V 0.145457 1.062350 47 (B2U)--V 0.169112 1.411925 48 (AG)--V 0.179828 1.278326 49 (B1G)--V 0.192974 1.329896 50 (B3U)--V 0.216238 0.715634 51 (AG)--V 0.331066 1.215905 52 (B3G)--V 0.366645 1.262355 53 (AU)--V 0.379560 1.256869 54 (AG)--V 0.433397 1.188172 55 (B2G)--V 0.443997 1.234718 56 (B1U)--V 0.446409 1.238718 57 (B3U)--V 0.451523 1.199042 58 (B2U)--V 0.472244 1.362660 59 (B1G)--V 0.480465 1.419852 60 (B3U)--V 0.482426 1.360540 61 (B3G)--V 0.517540 1.214096 62 (AG)--V 0.525322 1.328933 63 (B1U)--V 0.563973 1.395177 64 (B2U)--V 0.590331 1.327678 65 (B2G)--V 0.604811 1.339145 66 (B3U)--V 0.641185 1.380839 67 (AU)--V 0.688108 1.608917 68 (B3G)--V 0.705714 1.629464 69 (B1G)--V 0.717665 1.660011 70 (AG)--V 0.722866 1.723366 71 (B2U)--V 0.728082 1.680757 72 (B3U)--V 0.734680 1.761221 73 (B1G)--V 0.765432 1.857497 74 (B2U)--V 0.772438 1.836281 75 (B1U)--V 0.794141 1.692343 76 (AG)--V 0.805507 1.740693 77 (B2G)--V 0.808088 1.694491 78 (B3U)--V 0.902686 1.749072 79 (B2U)--V 7.968599 2.870321 80 (AG)--V 8.224098 2.960193 81 (B1G)--V 9.282212 3.151043 82 (B3U)--V 9.313554 3.222347 83 (B1U)--V 19.009025 4.368458 84 (AG)--V 19.755294 4.447778 Total kinetic energy from orbitals= 5.148247218801D+02 Exact polarizability: 113.438 0.000 95.953 0.000 0.000 81.025 Approx polarizability: 135.645 0.000 132.683 0.000 0.000 112.603 ******************************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: Title Card Required Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.86646 -0.76090 2 Br 1 S Ryd( 5S) 0.00022 18.99788 3 Br 1 px Val( 4p) 1.70592 -0.37555 4 Br 1 px Ryd( 5p) 0.00015 0.70225 5 Br 1 py Val( 4p) 1.94602 -0.36127 6 Br 1 py Ryd( 5p) 0.00026 0.56290 7 Br 1 pz Val( 4p) 1.79026 -0.38260 8 Br 1 pz Ryd( 5p) 0.00020 0.59455 9 Br 2 S Val( 4S) 1.86646 -0.76090 10 Br 2 S Ryd( 5S) 0.00022 18.99788 11 Br 2 px Val( 4p) 1.70592 -0.37555 12 Br 2 px Ryd( 5p) 0.00015 0.70225 13 Br 2 py Val( 4p) 1.94602 -0.36127 14 Br 2 py Ryd( 5p) 0.00026 0.56290 15 Br 2 pz Val( 4p) 1.79026 -0.38260 16 Br 2 pz Ryd( 5p) 0.00020 0.59455 17 Al 3 S Cor( 1S) 2.00000 -55.51939 18 Al 3 S Cor( 2S) 1.99964 -4.87424 19 Al 3 S Val( 3S) 0.66222 -0.23601 20 Al 3 S Ryd( 4S) 0.00163 0.23259 21 Al 3 px Cor( 2p) 1.99993 -2.80871 22 Al 3 px Val( 3p) 0.33969 -0.02486 23 Al 3 px Ryd( 4p) 0.00645 0.22503 24 Al 3 py Cor( 2p) 1.99996 -2.80563 25 Al 3 py Val( 3p) 0.33352 0.05100 26 Al 3 py Ryd( 4p) 0.00929 0.23478 27 Al 3 pz Cor( 2p) 1.99993 -2.81030 28 Al 3 pz Val( 3p) 0.33545 -0.06429 29 Al 3 pz Ryd( 4p) 0.00671 0.17811 30 Al 3 dxy Ryd( 3d) 0.01472 0.60050 31 Al 3 dxz Ryd( 3d) 0.01216 0.52596 32 Al 3 dyz Ryd( 3d) 0.00925 0.40858 33 Al 3 dx2y2 Ryd( 3d) 0.01532 0.48882 34 Al 3 dz2 Ryd( 3d) 0.00584 0.51167 35 Al 4 S Cor( 1S) 2.00000 -55.51939 36 Al 4 S Cor( 2S) 1.99964 -4.87424 37 Al 4 S Val( 3S) 0.66222 -0.23601 38 Al 4 S Ryd( 4S) 0.00163 0.23259 39 Al 4 px Cor( 2p) 1.99993 -2.80871 40 Al 4 px Val( 3p) 0.33969 -0.02486 41 Al 4 px Ryd( 4p) 0.00645 0.22503 42 Al 4 py Cor( 2p) 1.99996 -2.80563 43 Al 4 py Val( 3p) 0.33352 0.05100 44 Al 4 py Ryd( 4p) 0.00929 0.23478 45 Al 4 pz Cor( 2p) 1.99993 -2.81030 46 Al 4 pz Val( 3p) 0.33545 -0.06429 47 Al 4 pz Ryd( 4p) 0.00671 0.17811 48 Al 4 dxy Ryd( 3d) 0.01472 0.60050 49 Al 4 dxz Ryd( 3d) 0.01216 0.52596 50 Al 4 dyz Ryd( 3d) 0.00925 0.40858 51 Al 4 dx2y2 Ryd( 3d) 0.01532 0.48882 52 Al 4 dz2 Ryd( 3d) 0.00584 0.51167 53 Cl 5 S Val( 3S) 1.88692 -0.75757 54 Cl 5 S Ryd( 4S) 0.00036 8.14684 55 Cl 5 px Val( 3p) 1.87591 -0.34826 56 Cl 5 px Ryd( 4p) 0.00025 0.86178 57 Cl 5 py Val( 3p) 1.78624 -0.36462 58 Cl 5 py Ryd( 4p) 0.00060 0.88355 59 Cl 5 pz Val( 3p) 1.91885 -0.34273 60 Cl 5 pz Ryd( 4p) 0.00026 0.73055 61 Cl 6 S Val( 3S) 1.88692 -0.75757 62 Cl 6 S Ryd( 4S) 0.00036 8.14684 63 Cl 6 px Val( 3p) 1.87591 -0.34826 64 Cl 6 px Ryd( 4p) 0.00025 0.86178 65 Cl 6 py Val( 3p) 1.78624 -0.36462 66 Cl 6 py Ryd( 4p) 0.00060 0.88355 67 Cl 6 pz Val( 3p) 1.91885 -0.34273 68 Cl 6 pz Ryd( 4p) 0.00026 0.73055 69 Cl 7 S Val( 3S) 1.88692 -0.75757 70 Cl 7 S Ryd( 4S) 0.00036 8.14684 71 Cl 7 px Val( 3p) 1.87591 -0.34826 72 Cl 7 px Ryd( 4p) 0.00025 0.86178 73 Cl 7 py Val( 3p) 1.78624 -0.36462 74 Cl 7 py Ryd( 4p) 0.00060 0.88355 75 Cl 7 pz Val( 3p) 1.91885 -0.34273 76 Cl 7 pz Ryd( 4p) 0.00026 0.73055 77 Cl 8 S Val( 3S) 1.88692 -0.75757 78 Cl 8 S Ryd( 4S) 0.00036 8.14684 79 Cl 8 px Val( 3p) 1.87591 -0.34826 80 Cl 8 px Ryd( 4p) 0.00025 0.86178 81 Cl 8 py Val( 3p) 1.78624 -0.36462 82 Cl 8 py Ryd( 4p) 0.00060 0.88355 83 Cl 8 pz Val( 3p) 1.91885 -0.34273 84 Cl 8 pz Ryd( 4p) 0.00026 0.73055 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.30949 28.00000 7.30866 0.00083 35.30949 Br 2 -0.30949 28.00000 7.30866 0.00083 35.30949 Al 3 1.24829 9.99947 1.67087 0.08136 11.75171 Al 4 1.24829 9.99947 1.67087 0.08136 11.75171 Cl 5 -0.46940 10.00000 7.46792 0.00148 17.46940 Cl 6 -0.46940 10.00000 7.46792 0.00148 17.46940 Cl 7 -0.46940 10.00000 7.46792 0.00148 17.46940 Cl 8 -0.46940 10.00000 7.46792 0.00148 17.46940 ======================================================================= * Total * 0.00000 115.99895 47.83074 0.17032 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83074 ( 99.6474% of 48) Natural Minimal Basis 163.82968 ( 99.8961% of 164) Natural Rydberg Basis 0.17032 ( 0.1039% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.87)4p( 5.44) Br 2 [core]4S( 1.87)4p( 5.44) Al 3 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 4 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92784 ( 0.566% of 164) Rydberg non-Lewis 0.19983 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95993) BD ( 1)Br 1 -Al 3 ( 85.27%) 0.9234*Br 1 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 ( 14.73%) 0.3838*Al 3 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 2. (1.95993) BD ( 1)Br 1 -Al 4 ( 85.27%) 0.9234*Br 1 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 ( 14.73%) 0.3838*Al 4 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 -0.0832 -0.0530 3. (1.95993) BD ( 1)Br 2 -Al 3 ( 85.27%) 0.9234*Br 2 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 ( 14.73%) 0.3838*Al 3 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 4. (1.95993) BD ( 1)Br 2 -Al 4 ( 85.27%) 0.9234*Br 2 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 ( 14.73%) 0.3838*Al 4 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 -0.0832 -0.0530 5. (1.97354) BD ( 1)Al 3 -Cl 7 ( 17.37%) 0.4168*Al 3 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 7 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 -0.4295 -0.0077 -0.7334 -0.0173 0.0000 0.0000 6. (1.97354) BD ( 1)Al 3 -Cl 8 ( 17.37%) 0.4168*Al 3 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 -0.4295 -0.0077 0.7334 0.0173 0.0000 0.0000 7. (1.97354) BD ( 1)Al 4 -Cl 5 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 5 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4295 0.0077 -0.7334 -0.0173 0.0000 0.0000 8. (1.97354) BD ( 1)Al 4 -Cl 6 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 6 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4295 0.0077 0.7334 0.0173 0.0000 0.0000 9. (2.00000) CR ( 1)Al 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 3 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 3 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 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99964) CR ( 2)Al 4 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 4 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 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97821) LP ( 1)Br 1 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 0.0000 0.0000 0.0000 0.0000 0.6116 -0.0008 20. (1.94603) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 21. (1.97821) LP ( 1)Br 2 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 0.0000 0.0000 0.0000 0.0000 -0.6116 0.0008 22. (1.94603) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 23. (1.97943) LP ( 1)Cl 5 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2399 -0.0016 0.4694 0.0031 0.0000 0.0000 24. (1.92434) LP ( 2)Cl 5 s( 0.07%)p99.99( 99.93%) 0.0257 0.0000 -0.8705 0.0059 -0.4914 0.0032 0.0000 0.0000 25. (1.91900) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 26. (1.97943) LP ( 1)Cl 6 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2399 -0.0016 -0.4694 -0.0031 0.0000 0.0000 27. (1.92434) LP ( 2)Cl 6 s( 0.07%)p99.99( 99.93%) 0.0257 0.0000 -0.8705 0.0059 0.4914 -0.0032 0.0000 0.0000 28. (1.91900) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 29. (1.97943) LP ( 1)Cl 7 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 0.2399 0.0016 0.4694 0.0031 0.0000 0.0000 30. (1.92434) LP ( 2)Cl 7 s( 0.07%)p99.99( 99.93%) 0.0257 0.0000 0.8705 -0.0059 -0.4914 0.0032 0.0000 0.0000 31. (1.91900) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 32. (1.97943) LP ( 1)Cl 8 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 0.2399 0.0016 -0.4694 -0.0031 0.0000 0.0000 33. (1.92434) LP ( 2)Cl 8 s( 0.07%)p99.99( 99.93%) 0.0257 0.0000 0.8705 -0.0059 0.4914 -0.0032 0.0000 0.0000 34. (1.91900) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 35. (0.00027) RY*( 1)Br 1 s( 55.67%)p 0.80( 44.33%) -0.0039 0.7461 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6658 36. (0.00025) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 37. (0.00015) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 38. (0.00001) RY*( 4)Br 1 s( 44.33%)p 1.26( 55.67%) 39. (0.00027) RY*( 1)Br 2 s( 55.67%)p 0.80( 44.33%) -0.0039 0.7461 0.0000 0.0000 0.0000 0.0000 0.0001 0.6658 40. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 41. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 42. (0.00001) RY*( 4)Br 2 s( 44.33%)p 1.26( 55.67%) 43. (0.02766) RY*( 1)Al 3 s( 0.14%)p99.99( 25.28%)d99.99( 74.58%) 0.0000 0.0000 0.0374 0.0042 0.0000 0.2054 -0.4589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8086 0.3032 44. (0.02511) RY*( 2)Al 3 s( 0.00%)p 1.00( 30.25%)d 2.31( 69.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2204 -0.5039 0.0000 0.8352 0.0000 0.0000 0.0000 45. (0.02238) RY*( 3)Al 3 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1947 0.5685 0.0000 0.0000 0.0000 0.7993 0.0000 0.0000 0.0000 0.0000 46. (0.00925) RY*( 4)Al 3 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 47. (0.00442) RY*( 5)Al 3 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0000 -0.5714 0.0000 0.0000 0.0000 0.0000 48. (0.00377) RY*( 6)Al 3 s( 9.81%)p 2.11( 20.69%)d 7.08( 69.49%) 0.0000 0.0000 0.0160 0.3129 0.0000 0.0293 -0.4539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5137 0.6566 49. (0.00263) RY*( 7)Al 3 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.8597 0.0000 0.5096 0.0000 0.0000 0.0000 50. (0.00205) RY*( 8)Al 3 s( 4.40%)p11.03( 48.57%)d10.68( 47.02%) 0.0000 0.0000 -0.0182 0.2091 0.0000 -0.0633 -0.6940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1253 -0.6742 51. (0.00104) RY*( 9)Al 3 s( 85.74%)p 0.12( 10.00%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9259 0.0000 0.0374 0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0752 52. (0.02766) RY*( 1)Al 4 s( 0.14%)p99.99( 25.28%)d99.99( 74.58%) 0.0000 0.0000 0.0374 0.0042 0.0000 -0.2054 0.4589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8086 0.3032 53. (0.02511) RY*( 2)Al 4 s( 0.00%)p 1.00( 30.25%)d 2.31( 69.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.5039 0.0000 0.8352 0.0000 0.0000 0.0000 54. (0.02238) RY*( 3)Al 4 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1947 -0.5685 0.0000 0.0000 0.0000 0.7993 0.0000 0.0000 0.0000 0.0000 55. (0.00925) RY*( 4)Al 4 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 56. (0.00442) RY*( 5)Al 4 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 0.0000 0.0000 0.5714 0.0000 0.0000 0.0000 0.0000 57. (0.00377) RY*( 6)Al 4 s( 9.81%)p 2.11( 20.69%)d 7.08( 69.49%) 0.0000 0.0000 0.0160 0.3129 0.0000 -0.0293 0.4539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5137 0.6566 58. (0.00263) RY*( 7)Al 4 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0341 0.8597 0.0000 -0.5096 0.0000 0.0000 0.0000 59. (0.00205) RY*( 8)Al 4 s( 4.40%)p11.03( 48.57%)d10.68( 47.02%) 0.0000 0.0000 -0.0182 0.2091 0.0000 0.0633 0.6940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1253 -0.6742 60. (0.00104) RY*( 9)Al 4 s( 85.74%)p 0.12( 10.00%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9259 0.0000 -0.0374 -0.3140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1923 -0.0752 61. (0.00025) RY*( 1)Cl 5 s( 70.92%)p 0.41( 29.08%) 0.0031 0.8421 -0.0005 -0.3989 -0.0014 0.3628 0.0000 0.0000 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.40%)p99.99( 99.60%) 64. (0.00004) RY*( 4)Cl 5 s( 28.68%)p 2.49( 71.32%) 65. (0.00025) RY*( 1)Cl 6 s( 70.92%)p 0.41( 29.08%) 0.0031 0.8421 -0.0005 -0.3989 0.0014 -0.3628 0.0000 0.0000 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.40%)p99.99( 99.60%) 68. (0.00004) RY*( 4)Cl 6 s( 28.68%)p 2.49( 71.32%) 69. (0.00025) RY*( 1)Cl 7 s( 70.92%)p 0.41( 29.08%) 0.0031 0.8421 0.0005 0.3989 -0.0014 0.3628 0.0000 0.0000 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.40%)p99.99( 99.60%) 72. (0.00004) RY*( 4)Cl 7 s( 28.68%)p 2.49( 71.32%) 73. (0.00025) RY*( 1)Cl 8 s( 70.92%)p 0.41( 29.08%) 0.0031 0.8421 0.0005 0.3989 0.0014 -0.3628 0.0000 0.0000 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.40%)p99.99( 99.60%) 76. (0.00004) RY*( 4)Cl 8 s( 28.68%)p 2.49( 71.32%) 77. (0.14287) BD*( 1)Br 1 -Al 3 ( 14.73%) 0.3838*Br 1 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 -0.7071 0.0017 0.0000 0.0000 0.5594 0.0056 ( 85.27%) -0.9234*Al 3 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 -0.0002 0.5390 0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1462 0.0000 -0.0832 -0.0530 78. (0.14287) BD*( 1)Br 1 -Al 4 ( 14.73%) 0.3838*Br 1 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5594 -0.0056 ( 85.27%) -0.9234*Al 4 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 -0.0002 0.5390 0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1462 0.0000 0.0832 0.0530 79. (0.14287) BD*( 1)Br 2 -Al 3 ( 14.73%) 0.3838*Br 2 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5594 -0.0056 ( 85.27%) -0.9234*Al 3 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 -0.0002 0.5390 0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1462 0.0000 -0.0832 -0.0530 80. (0.14287) BD*( 1)Br 2 -Al 4 ( 14.73%) 0.3838*Br 2 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 -0.7071 0.0017 0.0000 0.0000 0.5594 0.0056 ( 85.27%) -0.9234*Al 4 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 -0.0002 0.5390 0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1462 0.0000 0.0832 0.0530 81. (0.08909) BD*( 1)Al 3 -Cl 7 ( 82.63%) 0.9090*Al 3 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 7 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 -0.4295 -0.0077 -0.7334 -0.0173 0.0000 0.0000 82. (0.08909) BD*( 1)Al 3 -Cl 8 ( 82.63%) 0.9090*Al 3 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 -0.4295 -0.0077 0.7334 0.0173 0.0000 0.0000 83. (0.08909) BD*( 1)Al 4 -Cl 5 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 5 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4295 0.0077 -0.7334 -0.0173 0.0000 0.0000 84. (0.08909) BD*( 1)Al 4 -Cl 6 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 6 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4295 0.0077 0.7334 0.0173 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 -Al 3 136.0 0.0 128.7 0.0 7.3 36.9 180.0 7.1 2. BD ( 1)Br 1 -Al 4 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 3. BD ( 1)Br 2 -Al 3 44.0 0.0 51.3 0.0 7.3 143.1 180.0 7.1 4. BD ( 1)Br 2 -Al 4 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 5. BD ( 1)Al 3 -Cl 7 90.0 60.5 90.0 58.2 2.3 -- -- -- 6. BD ( 1)Al 3 -Cl 8 90.0 299.5 90.0 301.8 2.3 -- -- -- 7. BD ( 1)Al 4 -Cl 5 90.0 119.5 90.0 121.8 2.3 -- -- -- 8. BD ( 1)Al 4 -Cl 6 90.0 240.5 90.0 238.2 2.3 -- -- -- 19. LP ( 1)Br 1 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 2)Br 1 -- -- 90.0 90.0 -- -- -- -- 21. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 22. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 90.0 117.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 90.0 209.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.0 242.9 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 90.0 150.6 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 90.0 62.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 90.0 330.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 90.0 297.1 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.0 29.4 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 77. BD*( 1)Br 1 -Al 3 136.0 0.0 128.7 0.0 7.3 36.9 180.0 7.1 78. BD*( 1)Br 1 -Al 4 136.0 180.0 128.7 180.0 7.3 36.9 0.0 7.1 79. BD*( 1)Br 2 -Al 3 44.0 0.0 51.3 0.0 7.3 143.1 180.0 7.1 80. BD*( 1)Br 2 -Al 4 44.0 180.0 51.3 180.0 7.3 143.1 0.0 7.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Br 1 -Al 3 / 52. RY*( 1)Al 4 0.61 1.05 0.023 1. BD ( 1)Br 1 -Al 3 / 57. RY*( 6)Al 4 0.72 0.90 0.023 1. BD ( 1)Br 1 -Al 3 / 78. BD*( 1)Br 1 -Al 4 0.66 0.53 0.017 1. BD ( 1)Br 1 -Al 3 / 79. BD*( 1)Br 2 -Al 3 3.10 0.53 0.037 1. BD ( 1)Br 1 -Al 3 / 80. BD*( 1)Br 2 -Al 4 2.17 0.53 0.031 1. BD ( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 7 1.98 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 8 1.98 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 83. BD*( 1)Al 4 -Cl 5 0.68 0.65 0.019 1. BD ( 1)Br 1 -Al 3 / 84. BD*( 1)Al 4 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 43. RY*( 1)Al 3 0.61 1.05 0.023 2. BD ( 1)Br 1 -Al 4 / 48. RY*( 6)Al 3 0.72 0.90 0.023 2. BD ( 1)Br 1 -Al 4 / 77. BD*( 1)Br 1 -Al 3 0.66 0.53 0.017 2. BD ( 1)Br 1 -Al 4 / 79. BD*( 1)Br 2 -Al 3 2.17 0.53 0.031 2. BD ( 1)Br 1 -Al 4 / 80. BD*( 1)Br 2 -Al 4 3.10 0.53 0.037 2. BD ( 1)Br 1 -Al 4 / 81. BD*( 1)Al 3 -Cl 7 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 82. BD*( 1)Al 3 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 5 1.98 0.65 0.033 2. BD ( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 6 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 52. RY*( 1)Al 4 0.61 1.05 0.023 3. BD ( 1)Br 2 -Al 3 / 57. RY*( 6)Al 4 0.72 0.90 0.023 3. BD ( 1)Br 2 -Al 3 / 77. BD*( 1)Br 1 -Al 3 3.10 0.53 0.037 3. BD ( 1)Br 2 -Al 3 / 78. BD*( 1)Br 1 -Al 4 2.17 0.53 0.031 3. BD ( 1)Br 2 -Al 3 / 80. BD*( 1)Br 2 -Al 4 0.66 0.53 0.017 3. BD ( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 7 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 8 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 83. BD*( 1)Al 4 -Cl 5 0.68 0.65 0.019 3. BD ( 1)Br 2 -Al 3 / 84. BD*( 1)Al 4 -Cl 6 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 43. RY*( 1)Al 3 0.61 1.05 0.023 4. BD ( 1)Br 2 -Al 4 / 48. RY*( 6)Al 3 0.72 0.90 0.023 4. BD ( 1)Br 2 -Al 4 / 77. BD*( 1)Br 1 -Al 3 2.17 0.53 0.031 4. BD ( 1)Br 2 -Al 4 / 78. BD*( 1)Br 1 -Al 4 3.10 0.53 0.037 4. BD ( 1)Br 2 -Al 4 / 79. BD*( 1)Br 2 -Al 3 0.66 0.53 0.017 4. BD ( 1)Br 2 -Al 4 / 81. BD*( 1)Al 3 -Cl 7 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 82. BD*( 1)Al 3 -Cl 8 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 5 1.98 0.65 0.033 4. BD ( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 6 1.98 0.65 0.033 5. BD ( 1)Al 3 -Cl 7 / 77. BD*( 1)Br 1 -Al 3 2.30 0.62 0.035 5. BD ( 1)Al 3 -Cl 7 / 79. BD*( 1)Br 2 -Al 3 2.30 0.62 0.035 5. BD ( 1)Al 3 -Cl 7 / 82. BD*( 1)Al 3 -Cl 8 1.91 0.74 0.034 6. BD ( 1)Al 3 -Cl 8 / 77. BD*( 1)Br 1 -Al 3 2.30 0.62 0.035 6. BD ( 1)Al 3 -Cl 8 / 79. BD*( 1)Br 2 -Al 3 2.30 0.62 0.035 6. BD ( 1)Al 3 -Cl 8 / 81. BD*( 1)Al 3 -Cl 7 1.91 0.74 0.034 7. BD ( 1)Al 4 -Cl 5 / 78. BD*( 1)Br 1 -Al 4 2.30 0.62 0.035 7. BD ( 1)Al 4 -Cl 5 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 7. BD ( 1)Al 4 -Cl 5 / 84. BD*( 1)Al 4 -Cl 6 1.91 0.74 0.034 8. BD ( 1)Al 4 -Cl 6 / 78. BD*( 1)Br 1 -Al 4 2.30 0.62 0.035 8. BD ( 1)Al 4 -Cl 6 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 8. BD ( 1)Al 4 -Cl 6 / 83. BD*( 1)Al 4 -Cl 5 1.91 0.74 0.034 10. CR ( 2)Al 3 / 78. BD*( 1)Br 1 -Al 4 0.65 4.87 0.052 10. CR ( 2)Al 3 / 80. BD*( 1)Br 2 -Al 4 0.65 4.87 0.052 15. CR ( 2)Al 4 / 77. BD*( 1)Br 1 -Al 3 0.65 4.87 0.052 15. CR ( 2)Al 4 / 79. BD*( 1)Br 2 -Al 3 0.65 4.87 0.052 19. LP ( 1)Br 1 / 35. RY*( 1)Br 1 1.01 12.65 0.102 19. LP ( 1)Br 1 / 38. RY*( 4)Br 1 0.93 8.16 0.078 19. LP ( 1)Br 1 / 44. RY*( 2)Al 3 1.57 1.06 0.036 19. LP ( 1)Br 1 / 53. RY*( 2)Al 4 1.57 1.06 0.036 20. LP ( 2)Br 1 / 45. RY*( 3)Al 3 0.98 0.92 0.027 20. LP ( 2)Br 1 / 54. RY*( 3)Al 4 0.98 0.92 0.027 20. LP ( 2)Br 1 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 1 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 20. LP ( 2)Br 1 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 20. LP ( 2)Br 1 / 73. RY*( 1)Cl 8 0.59 7.65 0.061 20. LP ( 2)Br 1 / 81. BD*( 1)Al 3 -Cl 7 3.53 0.47 0.037 20. LP ( 2)Br 1 / 82. BD*( 1)Al 3 -Cl 8 3.53 0.47 0.037 20. LP ( 2)Br 1 / 83. BD*( 1)Al 4 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 1 / 84. BD*( 1)Al 4 -Cl 6 3.53 0.47 0.037 21. LP ( 1)Br 2 / 39. RY*( 1)Br 2 1.01 12.65 0.102 21. LP ( 1)Br 2 / 42. RY*( 4)Br 2 0.93 8.16 0.078 21. LP ( 1)Br 2 / 44. RY*( 2)Al 3 1.57 1.06 0.036 21. LP ( 1)Br 2 / 53. RY*( 2)Al 4 1.57 1.06 0.036 22. LP ( 2)Br 2 / 45. RY*( 3)Al 3 0.98 0.92 0.027 22. LP ( 2)Br 2 / 54. RY*( 3)Al 4 0.98 0.92 0.027 22. LP ( 2)Br 2 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 2 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 22. LP ( 2)Br 2 / 69. RY*( 1)Cl 7 0.59 7.65 0.061 22. LP ( 2)Br 2 / 73. RY*( 1)Cl 8 0.59 7.65 0.061 22. LP ( 2)Br 2 / 81. BD*( 1)Al 3 -Cl 7 3.53 0.47 0.037 22. LP ( 2)Br 2 / 82. BD*( 1)Al 3 -Cl 8 3.53 0.47 0.037 22. LP ( 2)Br 2 / 83. BD*( 1)Al 4 -Cl 5 3.53 0.47 0.037 22. LP ( 2)Br 2 / 84. BD*( 1)Al 4 -Cl 6 3.53 0.47 0.037 23. LP ( 1)Cl 5 / 52. RY*( 1)Al 4 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 54. RY*( 3)Al 4 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 56. RY*( 5)Al 4 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 84. BD*( 1)Al 4 -Cl 6 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 52. RY*( 1)Al 4 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 54. RY*( 3)Al 4 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 65. RY*( 1)Cl 6 0.83 7.62 0.073 24. LP ( 2)Cl 5 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 24. LP ( 2)Cl 5 / 78. BD*( 1)Br 1 -Al 4 3.32 0.33 0.030 24. LP ( 2)Cl 5 / 80. BD*( 1)Br 2 -Al 4 3.32 0.33 0.030 24. LP ( 2)Cl 5 / 84. BD*( 1)Al 4 -Cl 6 7.90 0.45 0.054 25. LP ( 3)Cl 5 / 53. RY*( 2)Al 4 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 55. RY*( 4)Al 4 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 78. BD*( 1)Br 1 -Al 4 6.85 0.33 0.043 25. LP ( 3)Cl 5 / 80. BD*( 1)Br 2 -Al 4 6.85 0.33 0.043 26. LP ( 1)Cl 6 / 52. RY*( 1)Al 4 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 54. RY*( 3)Al 4 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 56. RY*( 5)Al 4 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 83. BD*( 1)Al 4 -Cl 5 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 52. RY*( 1)Al 4 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 54. RY*( 3)Al 4 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 61. RY*( 1)Cl 5 0.83 7.62 0.073 27. LP ( 2)Cl 6 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 78. BD*( 1)Br 1 -Al 4 3.32 0.33 0.030 27. LP ( 2)Cl 6 / 80. BD*( 1)Br 2 -Al 4 3.32 0.33 0.030 27. LP ( 2)Cl 6 / 83. BD*( 1)Al 4 -Cl 5 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 53. RY*( 2)Al 4 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 55. RY*( 4)Al 4 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 78. BD*( 1)Br 1 -Al 4 6.85 0.33 0.043 28. LP ( 3)Cl 6 / 80. BD*( 1)Br 2 -Al 4 6.85 0.33 0.043 29. LP ( 1)Cl 7 / 43. RY*( 1)Al 3 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 45. RY*( 3)Al 3 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 47. RY*( 5)Al 3 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 82. BD*( 1)Al 3 -Cl 8 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 43. RY*( 1)Al 3 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 45. RY*( 3)Al 3 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 73. RY*( 1)Cl 8 0.83 7.62 0.073 30. LP ( 2)Cl 7 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 77. BD*( 1)Br 1 -Al 3 3.32 0.33 0.030 30. LP ( 2)Cl 7 / 79. BD*( 1)Br 2 -Al 3 3.32 0.33 0.030 30. LP ( 2)Cl 7 / 82. BD*( 1)Al 3 -Cl 8 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 44. RY*( 2)Al 3 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 46. RY*( 4)Al 3 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 77. BD*( 1)Br 1 -Al 3 6.85 0.33 0.043 31. LP ( 3)Cl 7 / 79. BD*( 1)Br 2 -Al 3 6.85 0.33 0.043 32. LP ( 1)Cl 8 / 43. RY*( 1)Al 3 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 45. RY*( 3)Al 3 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 47. RY*( 5)Al 3 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 81. BD*( 1)Al 3 -Cl 7 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 43. RY*( 1)Al 3 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 45. RY*( 3)Al 3 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 69. RY*( 1)Cl 7 0.83 7.62 0.073 33. LP ( 2)Cl 8 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 77. BD*( 1)Br 1 -Al 3 3.32 0.33 0.030 33. LP ( 2)Cl 8 / 79. BD*( 1)Br 2 -Al 3 3.32 0.33 0.030 33. LP ( 2)Cl 8 / 81. BD*( 1)Al 3 -Cl 7 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 44. RY*( 2)Al 3 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 46. RY*( 4)Al 3 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 77. BD*( 1)Br 1 -Al 3 6.85 0.33 0.043 34. LP ( 3)Cl 8 / 79. BD*( 1)Br 2 -Al 3 6.85 0.33 0.043 77. BD*( 1)Br 1 -Al 3 / 35. RY*( 1)Br 1 0.93 12.05 0.354 77. BD*( 1)Br 1 -Al 3 / 38. RY*( 4)Br 1 0.72 7.56 0.247 77. BD*( 1)Br 1 -Al 3 / 44. RY*( 2)Al 3 0.95 0.46 0.064 77. BD*( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 7 1.70 0.12 0.037 77. BD*( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 8 1.70 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 35. RY*( 1)Br 1 0.93 12.05 0.354 78. BD*( 1)Br 1 -Al 4 / 38. RY*( 4)Br 1 0.72 7.56 0.247 78. BD*( 1)Br 1 -Al 4 / 53. RY*( 2)Al 4 0.95 0.46 0.064 78. BD*( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 5 1.70 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 6 1.70 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 39. RY*( 1)Br 2 0.93 12.05 0.354 79. BD*( 1)Br 2 -Al 3 / 42. RY*( 4)Br 2 0.72 7.56 0.247 79. BD*( 1)Br 2 -Al 3 / 44. RY*( 2)Al 3 0.95 0.46 0.064 79. BD*( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 7 1.70 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 8 1.70 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 39. RY*( 1)Br 2 0.93 12.05 0.354 80. BD*( 1)Br 2 -Al 4 / 42. RY*( 4)Br 2 0.72 7.56 0.247 80. BD*( 1)Br 2 -Al 4 / 53. RY*( 2)Al 4 0.95 0.46 0.064 80. BD*( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 5 1.70 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 6 1.70 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 3 1.95993 -0.54301 79(g),80(v),81(g),82(g) 57(v),78(g),83(v),84(v) 52(v) 2. BD ( 1)Br 1 -Al 4 1.95993 -0.54301 80(g),79(v),83(g),84(g) 48(v),77(g),81(v),82(v) 43(v) 3. BD ( 1)Br 2 -Al 3 1.95993 -0.54301 77(g),78(v),81(g),82(g) 57(v),80(g),83(v),84(v) 52(v) 4. BD ( 1)Br 2 -Al 4 1.95993 -0.54301 78(g),77(v),83(g),84(g) 48(v),79(g),81(v),82(v) 43(v) 5. BD ( 1)Al 3 -Cl 7 1.97354 -0.62663 77(g),79(g),82(g) 6. BD ( 1)Al 3 -Cl 8 1.97354 -0.62663 77(g),79(g),81(g) 7. BD ( 1)Al 4 -Cl 5 1.97354 -0.62663 78(g),80(g),84(g) 8. BD ( 1)Al 4 -Cl 6 1.97354 -0.62663 78(g),80(g),83(g) 9. CR ( 1)Al 3 2.00000 -55.51939 10. CR ( 2)Al 3 1.99964 -4.87454 78(v),80(v) 11. CR ( 3)Al 3 1.99994 -2.80872 12. CR ( 4)Al 3 1.99997 -2.80563 13. CR ( 5)Al 3 1.99993 -2.81028 14. CR ( 1)Al 4 2.00000 -55.51939 15. CR ( 2)Al 4 1.99964 -4.87454 77(v),79(v) 16. CR ( 3)Al 4 1.99994 -2.80872 17. CR ( 4)Al 4 1.99997 -2.80563 18. CR ( 5)Al 4 1.99993 -2.81028 19. LP ( 1)Br 1 1.97821 -0.60810 44(v),53(v),35(g),38(g) 20. LP ( 2)Br 1 1.94603 -0.36130 81(v),82(v),83(v),84(v) 45(v),54(v),61(r),65(r) 69(r),73(r) 21. LP ( 1)Br 2 1.97821 -0.60810 44(v),53(v),39(g),42(g) 22. LP ( 2)Br 2 1.94603 -0.36130 81(v),82(v),83(v),84(v) 45(v),54(v),61(r),65(r) 69(r),73(r) 23. LP ( 1)Cl 5 1.97943 -0.63455 54(v),84(v),61(g),56(v) 52(v),64(g) 24. LP ( 2)Cl 5 1.92434 -0.34114 84(v),78(v),80(v),52(v) 54(v),65(r),68(r) 25. LP ( 3)Cl 5 1.91900 -0.34284 78(v),80(v),53(v),55(v) 26. LP ( 1)Cl 6 1.97943 -0.63455 54(v),83(v),65(g),56(v) 52(v),68(g) 27. LP ( 2)Cl 6 1.92434 -0.34114 83(v),78(v),80(v),52(v) 54(v),61(r),64(r) 28. LP ( 3)Cl 6 1.91900 -0.34284 78(v),80(v),53(v),55(v) 29. LP ( 1)Cl 7 1.97943 -0.63455 45(v),82(v),69(g),47(v) 43(v),72(g) 30. LP ( 2)Cl 7 1.92434 -0.34114 82(v),77(v),79(v),43(v) 45(v),73(r),76(r) 31. LP ( 3)Cl 7 1.91900 -0.34284 77(v),79(v),44(v),46(v) 32. LP ( 1)Cl 8 1.97943 -0.63455 45(v),81(v),73(g),47(v) 43(v),76(g) 33. LP ( 2)Cl 8 1.92434 -0.34114 81(v),77(v),79(v),43(v) 45(v),69(r),72(r) 34. LP ( 3)Cl 8 1.91900 -0.34284 77(v),79(v),44(v),46(v) 35. RY*( 1)Br 1 0.00027 12.04023 36. RY*( 2)Br 1 0.00025 0.56293 37. RY*( 3)Br 1 0.00015 0.70238 38. RY*( 4)Br 1 0.00001 7.55377 39. RY*( 1)Br 2 0.00027 12.04023 40. RY*( 2)Br 2 0.00025 0.56293 41. RY*( 3)Br 2 0.00015 0.70238 42. RY*( 4)Br 2 0.00001 7.55377 43. RY*( 1)Al 3 0.02766 0.50298 44. RY*( 2)Al 3 0.02511 0.44902 45. RY*( 3)Al 3 0.02238 0.55792 46. RY*( 4)Al 3 0.00925 0.40858 47. RY*( 5)Al 3 0.00442 0.26544 48. RY*( 6)Al 3 0.00377 0.36133 49. RY*( 7)Al 3 0.00263 0.23856 50. RY*( 8)Al 3 0.00205 0.30812 51. RY*( 9)Al 3 0.00104 0.26908 52. RY*( 1)Al 4 0.02766 0.50298 53. RY*( 2)Al 4 0.02511 0.44902 54. RY*( 3)Al 4 0.02238 0.55792 55. RY*( 4)Al 4 0.00925 0.40858 56. RY*( 5)Al 4 0.00442 0.26544 57. RY*( 6)Al 4 0.00377 0.36133 58. RY*( 7)Al 4 0.00263 0.23856 59. RY*( 8)Al 4 0.00205 0.30812 60. RY*( 9)Al 4 0.00104 0.26908 61. RY*( 1)Cl 5 0.00025 7.28377 62. RY*( 2)Cl 5 0.00012 0.73065 63. RY*( 3)Cl 5 0.00007 0.77356 64. RY*( 4)Cl 5 0.00004 1.83639 65. RY*( 1)Cl 6 0.00025 7.28377 66. RY*( 2)Cl 6 0.00012 0.73065 67. RY*( 3)Cl 6 0.00007 0.77356 68. RY*( 4)Cl 6 0.00004 1.83639 69. RY*( 1)Cl 7 0.00025 7.28377 70. RY*( 2)Cl 7 0.00012 0.73065 71. RY*( 3)Cl 7 0.00007 0.77356 72. RY*( 4)Cl 7 0.00004 1.83639 73. RY*( 1)Cl 8 0.00025 7.28377 74. RY*( 2)Cl 8 0.00012 0.73065 75. RY*( 3)Cl 8 0.00007 0.77356 76. RY*( 4)Cl 8 0.00004 1.83639 77. BD*( 1)Br 1 -Al 3 0.14287 -0.00815 79(g),80(v),78(g),81(g) 82(g),35(g),44(g),38(g) 78. BD*( 1)Br 1 -Al 4 0.14287 -0.00815 80(g),79(v),77(g),83(g) 84(g),35(g),53(g),38(g) 79. BD*( 1)Br 2 -Al 3 0.14287 -0.00815 77(g),78(v),80(g),81(g) 82(g),39(g),44(g),42(g) 80. BD*( 1)Br 2 -Al 4 0.14287 -0.00815 78(g),77(v),79(g),83(g) 84(g),39(g),53(g),42(g) 81. BD*( 1)Al 3 -Cl 7 0.08909 0.11074 82. BD*( 1)Al 3 -Cl 8 0.08909 0.11074 83. BD*( 1)Al 4 -Cl 5 0.08909 0.11074 84. BD*( 1)Al 4 -Cl 6 0.08909 0.11074 ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92784 ( 0.5658%) Rydberg non-Lewis 0.19983 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 --- -2.2319 -1.9111 -0.0009 0.0003 0.0014 2.2648 Low frequencies --- 16.7492 62.3882 84.8111 Diagonal vibrational polarizability: 105.7286606 87.9303012 57.1537876 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 -- 16.7492 62.3882 84.8110 Red. masses -- 41.0415 34.9689 47.8299 Frc consts -- 0.0068 0.0802 0.2027 IR Inten -- 0.5778 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 3 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 86.7645 105.9777 110.2055 Red. masses -- 36.0926 44.2685 32.7325 Frc consts -- 0.1601 0.2929 0.2342 IR Inten -- 0.0000 6.9276 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 2 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 3 13 -0.20 0.00 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 4 13 0.20 0.00 0.00 0.00 0.00 0.15 0.00 0.37 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 -- 124.7222 132.6830 137.4607 Red. masses -- 40.8744 46.9775 39.3136 Frc consts -- 0.3746 0.4873 0.4377 IR Inten -- 9.9348 0.0000 7.2759 Atom AN X Y Z X Y Z X Y Z 1 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 2 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 3 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 4 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 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 -- 162.6410 201.9555 241.0856 Red. masses -- 53.2220 30.9580 37.2350 Frc consts -- 0.8295 0.7439 1.2751 IR Inten -- 0.0000 0.0000 95.9986 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.47 0.20 0.00 0.00 0.25 0.00 0.00 2 35 0.00 0.00 -0.47 -0.20 0.00 0.00 0.25 0.00 0.00 3 13 -0.30 0.00 0.00 0.00 0.00 0.68 -0.46 0.00 0.00 4 13 0.30 0.00 0.00 0.00 0.00 -0.68 -0.46 0.00 0.00 5 17 -0.14 -0.27 0.00 0.00 0.00 0.02 -0.11 0.32 0.00 6 17 -0.14 0.27 0.00 0.00 0.00 0.02 -0.11 -0.32 0.00 7 17 0.14 -0.27 0.00 0.00 0.00 -0.02 -0.11 -0.32 0.00 8 17 0.14 0.27 0.00 0.00 0.00 -0.02 -0.11 0.32 0.00 13 14 15 AG B1U B3U Frequencies -- 246.2419 346.6169 464.2473 Red. masses -- 37.0078 30.3096 30.4344 Frc consts -- 1.3221 2.1455 3.8647 IR Inten -- 0.0000 181.0531 353.1322 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 2 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 3 13 0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 4 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 5 17 -0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 7 17 0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 8 17 0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 490.4000 599.3443 607.0498 Red. masses -- 29.9308 29.1475 29.0892 Frc consts -- 4.2410 6.1688 6.3158 IR Inten -- 0.0000 0.0000 303.2191 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 4 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 5 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 6 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 7 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 8 17 -0.16 0.25 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 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 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 -- 3481.930146061.392586180.90695 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) 0.02488 0.01429 0.01401 Rotational constants (GHZ): 0.51832 0.29774 0.29199 Zero-point vibrational energy 25249.2 (Joules/Mol) 6.03471 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.10 89.76 122.02 124.83 152.48 (Kelvin) 158.56 179.45 190.90 197.78 234.00 290.57 346.87 354.29 498.70 667.95 705.58 862.32 873.41 Zero-point correction= 0.009617 (Hartree/Particle) Thermal correction to Energy= 0.022491 Thermal correction to Enthalpy= 0.023435 Thermal correction to Gibbs Free Energy= -0.033529 Sum of electronic and zero-point Energies= -571.423214 Sum of electronic and thermal Energies= -571.410340 Sum of electronic and thermal Enthalpies= -571.409396 Sum of electronic and thermal Free Energies= -571.466360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.993 119.891 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.479 Vibrational 12.336 31.032 45.946 Vibration 1 0.593 1.986 6.986 Vibration 2 0.597 1.972 4.380 Vibration 3 0.601 1.960 3.776 Vibration 4 0.601 1.958 3.732 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.265 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.907 Vibration 9 0.614 1.916 2.839 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.182 Vibration 15 0.822 1.329 0.754 Vibration 16 0.846 1.271 0.683 Vibration 17 0.957 1.033 0.451 Vibration 18 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.264387D+16 15.422240 35.511021 Total V=0 0.700990D+20 19.845712 45.696440 Vib (Bot) 0.997847D+01 0.999064 2.300430 Vib (Bot) 1 0.123689D+02 1.092330 2.515183 Vib (Bot) 2 0.330903D+01 0.519700 1.196654 Vib (Bot) 3 0.242640D+01 0.384963 0.886409 Vib (Bot) 4 0.237100D+01 0.374932 0.863313 Vib (Bot) 5 0.193421D+01 0.286505 0.659701 Vib (Bot) 6 0.185837D+01 0.269133 0.619701 Vib (Bot) 7 0.163668D+01 0.213963 0.492667 Vib (Bot) 8 0.153544D+01 0.186233 0.428818 Vib (Bot) 9 0.148023D+01 0.170330 0.392199 Vib (Bot) 10 0.124200D+01 0.094122 0.216723 Vib (Bot) 11 0.986582D+00 -0.005867 -0.013509 Vib (Bot) 12 0.812922D+00 -0.089951 -0.207121 Vib (Bot) 13 0.794004D+00 -0.100177 -0.230667 Vib (Bot) 14 0.533452D+00 -0.272905 -0.628387 Vib (Bot) 15 0.365084D+00 -0.437607 -1.007628 Vib (Bot) 16 0.337986D+00 -0.471102 -1.084752 Vib (Bot) 17 0.249307D+00 -0.603266 -1.389072 Vib (Bot) 18 0.244191D+00 -0.612270 -1.409805 Vib (V=0) 0.264567D+06 5.422535 12.485849 Vib (V=0) 1 0.128790D+02 1.109881 2.555596 Vib (V=0) 2 0.384659D+01 0.585076 1.347187 Vib (V=0) 3 0.297738D+01 0.473835 1.091044 Vib (V=0) 4 0.292315D+01 0.465851 1.072662 Vib (V=0) 5 0.249780D+01 0.397557 0.915408 Vib (V=0) 6 0.242446D+01 0.384615 0.885609 Vib (V=0) 7 0.221135D+01 0.344657 0.793602 Vib (V=0) 8 0.211480D+01 0.325269 0.748960 Vib (V=0) 9 0.206240D+01 0.314372 0.723869 Vib (V=0) 10 0.183887D+01 0.264550 0.609150 Vib (V=0) 11 0.160605D+01 0.205759 0.473777 Vib (V=0) 12 0.145438D+01 0.162678 0.374580 Vib (V=0) 13 0.143832D+01 0.157855 0.363475 Vib (V=0) 14 0.123114D+01 0.090309 0.207943 Vib (V=0) 15 0.111910D+01 0.048869 0.112526 Vib (V=0) 16 0.110352D+01 0.042780 0.098503 Vib (V=0) 17 0.105871D+01 0.024776 0.057049 Vib (V=0) 18 0.105644D+01 0.023846 0.054908 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.102214D+07 6.009509 13.837405 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000000000 0.000000000 -0.000003342 2 35 0.000000000 0.000000000 0.000003342 3 13 -0.000001409 0.000000000 0.000000000 4 13 0.000001409 0.000000000 0.000000000 5 17 -0.000000430 0.000000904 0.000000000 6 17 -0.000000430 -0.000000904 0.000000000 7 17 0.000000430 0.000000904 0.000000000 8 17 0.000000430 -0.000000904 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003342 RMS 0.000001124 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 --- 0.00046 0.00515 0.01021 0.01501 0.01531 Eigenvalues --- 0.01997 0.02438 0.02816 0.03276 0.04679 Eigenvalues --- 0.06629 0.10003 0.11604 0.16058 0.25126 Eigenvalues --- 0.27963 0.39875 0.40492 Angle between quadratic step and forces= 48.41 degrees. ClnCor: largest displacement from symmetrization is 2.19D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.92D-28 for atom 1. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.37769 0.00000 0.00000 -0.00004 -0.00004 3.37765 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.37769 0.00000 0.00000 0.00004 0.00004 -3.37765 X3 3.25863 0.00000 0.00000 0.00002 0.00002 3.25865 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.25863 0.00000 0.00000 -0.00002 -0.00002 -3.25865 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -5.21711 0.00000 0.00000 -0.00002 -0.00002 -5.21714 Y5 3.46689 0.00000 0.00000 0.00000 0.00000 3.46689 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -5.21711 0.00000 0.00000 -0.00002 -0.00002 -5.21714 Y6 -3.46689 0.00000 0.00000 0.00000 0.00000 -3.46689 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 5.21711 0.00000 0.00000 0.00002 0.00002 5.21714 Y7 3.46689 0.00000 0.00000 0.00000 0.00000 3.46689 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 5.21711 0.00000 0.00000 0.00002 0.00002 5.21714 Y8 -3.46689 0.00000 0.00000 0.00000 0.00000 -3.46689 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000041 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.387351D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-027|Freq|RB3LYP|Gen|Al2Br2Cl4|LE1517|03 -May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||Title Card Required||0,1|Br,0.,0.,1.787395|Br,0.,0.,-1.7 87395|Al,1.724393,0.,0.|Al,-1.724393,0.,0.|Cl,-2.760778,1.834599,0.|Cl ,-2.760778,-1.834599,0.|Cl,2.760778,1.834599,0.|Cl,2.760778,-1.834599, 0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-571.432831|RMSD=9.928e-009 |RMSF=1.124e-006|ZeroPoint=0.0096169|Thermal=0.0224908|Dipole=0.,0.,0. |DipoleDeriv=-0.9937456,0.,0.,0.,-0.2673218,0.,0.,0.,-0.7527302,-0.993 7455,0.,0.,0.,-0.2673218,0.,0.,0.,-0.7527302,2.2831363,0.,0.,0.,1.8129 615,0.,0.,0.,1.4837371,2.2831363,0.,0.,0.,1.8129615,0.,0.,0.,1.4837371 ,-0.6446954,0.2157349,0.,0.322996,-0.7728198,0.,0.,0.,-0.3655034,-0.64 46954,-0.2157349,0.,-0.322996,-0.7728198,0.,0.,0.,-0.3655034,-0.644695 4,-0.2157349,0.,-0.322996,-0.7728198,0.,0.,0.,-0.3655034,-0.6446954,0. 2157349,0.,0.322996,-0.7728198,0.,0.,0.,-0.3655034|Polar=113.4375508,0 .,95.9530939,0.,0.,81.0246584|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl 4)]|NImag=0||0.05729343,0.,0.01342972,0.,0.,0.08665434,0.00659569,0.,0 .,0.05729343,0.,0.00303733,0.,0.,0.01342972,0.,0.,-0.01602941,0.,0.,0. 08665434,-0.02412447,0.,0.02000252,-0.02412447,0.,-0.02000252,0.146972 36,0.,-0.00790947,0.,0.,-0.00790947,0.,0.,0.25525279,0.01051825,0.,-0. 03706665,-0.01051825,0.,-0.03706665,0.,0.,0.06816701,-0.02412447,0.,-0 .02000252,-0.02412447,0.,0.02000252,-0.01507396,0.,0.,0.14697236,0.,-0 .00790947,0.,0.,-0.00790947,0.,0.,0.00491170,0.,0.,0.25525279,-0.01051 825,0.,-0.03706665,0.01051825,0.,-0.03706665,0.,0.,0.03282278,0.,0.,0. 06816701,-0.00391005,0.00356773,-0.00197357,-0.00391005,0.00356773,0.0 0197357,0.00256771,-0.00007929,0.,-0.04439245,0.06243360,0.,0.04846161 ,0.00308684,-0.00016203,0.00043166,0.00308684,-0.00016203,-0.00043166, -0.00203156,-0.00124259,0.,0.05967843,-0.12093019,0.,-0.06718110,0.128 27987,-0.00492924,0.00252833,0.00087709,0.00492924,-0.00252833,0.00087 709,0.,0.,-0.00461267,0.,0.,-0.00881558,0.,0.,0.00768178,-0.00391005,- 0.00356773,-0.00197357,-0.00391005,-0.00356773,0.00197357,0.00256771,0 .00007929,0.,-0.04439245,-0.06243359,0.,0.00241776,0.00236162,0.,0.048 46161,-0.00308684,-0.00016203,-0.00043166,-0.00308684,-0.00016203,0.00 043166,0.00203156,-0.00124258,0.,-0.05967843,-0.12093019,0.,-0.0023616 2,-0.00654508,0.,0.06718110,0.12827987,-0.00492924,-0.00252833,0.00087 709,0.00492924,0.00252833,0.00087709,0.,0.,-0.00461267,0.,0.,-0.008815 58,0.,0.,0.00265274,0.,0.,0.00768178,-0.00391005,-0.00356773,0.0019735 7,-0.00391005,-0.00356773,-0.00197357,-0.04439245,-0.06243359,0.,0.002 56771,0.00007929,0.,-0.00062895,0.00047299,0.,-0.00060559,-0.00052595, 0.,0.04846161,-0.00308684,-0.00016203,0.00043166,-0.00308684,-0.000162 03,-0.00043166,-0.05967843,-0.12093019,0.,0.00203156,-0.00124258,0.,-0 .00047299,0.00088479,0.,-0.00052595,-0.00012274,0.,0.06718110,0.128279 87,0.00492924,0.00252833,0.00087709,-0.00492924,-0.00252833,0.00087709 ,0.,0.,-0.00881558,0.,0.,-0.00461267,0.,0.,0.00060888,0.,0.,0.00073067 ,0.,0.,0.00768178,-0.00391005,0.00356773,0.00197357,-0.00391005,0.0035 6773,-0.00197357,-0.04439245,0.06243360,0.,0.00256771,-0.00007929,0.,- 0.00060559,0.00052595,0.,-0.00062895,-0.00047299,0.,0.00241776,-0.0023 6162,0.,0.04846161,0.00308684,-0.00016203,-0.00043166,0.00308684,-0.00 016203,0.00043166,0.05967843,-0.12093019,0.,-0.00203156,-0.00124259,0. ,0.00052595,-0.00012274,0.,0.00047299,0.00088479,0.,0.00236162,-0.0065 4508,0.,-0.06718110,0.12827987,0.00492924,-0.00252833,0.00087709,-0.00 492924,0.00252833,0.00087709,0.,0.,-0.00881558,0.,0.,-0.00461267,0.,0. ,0.00073067,0.,0.,0.00060888,0.,0.,0.00265274,0.,0.,0.00768178||0.,0., 0.00000334,0.,0.,-0.00000334,0.00000141,0.,0.,-0.00000141,0.,0.,0.0000 0043,-0.00000090,0.,0.00000043,0.00000090,0.,-0.00000043,-0.00000090,0 .,-0.00000043,0.00000090,0.|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:29:40 2019.