Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5460. 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_ISOMER4_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.67106 0.45342 Al 0. -1.67106 0.45342 Cl -1.62091 0. 0.44387 Cl 1.62091 0. 0.44387 Br 0. 2.80215 -1.5112 Br 0. -2.80215 -1.5112 Cl 0. -2.64433 2.3207 Cl 0. 2.64433 2.3207 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 0.000000 1.671057 0.453419 2 13 0 0.000000 -1.671057 0.453419 3 17 0 -1.620909 0.000000 0.443868 4 17 0 1.620909 0.000000 0.443868 5 35 0 0.000000 2.802152 -1.511203 6 35 0 0.000000 -2.802152 -1.511203 7 17 0 0.000000 -2.644331 2.320700 8 17 0 0.000000 2.644331 2.320700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342114 0.000000 3 Cl 2.328061 2.328061 0.000000 4 Cl 2.328061 2.328061 3.241818 0.000000 5 Br 2.266962 4.885626 3.781759 3.781759 0.000000 6 Br 4.885626 2.266962 3.781759 3.781759 5.604304 7 Cl 4.702054 2.105707 3.625235 3.625235 6.659404 8 Cl 2.105707 4.702054 3.625235 3.625235 3.835152 6 7 8 6 Br 0.000000 7 Cl 3.835152 0.000000 8 Cl 6.659404 5.288662 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671057 0.453419 2 13 0 0.000000 -1.671057 0.453419 3 17 0 -1.620909 0.000000 0.443868 4 17 0 1.620909 0.000000 0.443868 5 35 0 0.000000 2.802152 -1.511203 6 35 0 0.000000 -2.802152 -1.511203 7 17 0 0.000000 -2.644331 2.320700 8 17 0 0.000000 2.644331 2.320700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5350636 0.2449943 0.1914431 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 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 4 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 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 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 0.2231000000D+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 **** 4 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 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 28 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.7888756773 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2202. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.06D-02 NBF= 31 11 15 27 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 31 11 15 27 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 (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=8059664. 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) = -571.437900620 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.1101 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2202. 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=8020278. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D+02 4.70D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.13D-14 6.67D-09 XBig12= 9.59D+00 7.90D-01. 15 vectors produced by pass 2 Test12= 1.13D-14 6.67D-09 XBig12= 1.15D-01 8.80D-02. 15 vectors produced by pass 3 Test12= 1.13D-14 6.67D-09 XBig12= 7.24D-04 5.96D-03. 15 vectors produced by pass 4 Test12= 1.13D-14 6.67D-09 XBig12= 1.58D-06 2.98D-04. 15 vectors produced by pass 5 Test12= 1.13D-14 6.67D-09 XBig12= 3.13D-09 1.13D-05. 5 vectors produced by pass 6 Test12= 1.13D-14 6.67D-09 XBig12= 7.55D-12 5.41D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 6.67D-09 XBig12= 1.32D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 98 with 15 vectors. Isotropic polarizability for W= 0.000000 95.21 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 (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -56.17304 -56.17303 -4.26270 -4.26270 -2.81649 Alpha occ. eigenvalues -- -2.81648 -2.81588 -2.81587 -2.81409 -2.81408 Alpha occ. eigenvalues -- -0.91089 -0.88485 -0.83789 -0.83615 -0.78792 Alpha occ. eigenvalues -- -0.78717 -0.51605 -0.50293 -0.46799 -0.43706 Alpha occ. eigenvalues -- -0.43051 -0.41592 -0.40882 -0.40398 -0.39359 Alpha occ. eigenvalues -- -0.37935 -0.36000 -0.35793 -0.35563 -0.35514 Alpha occ. eigenvalues -- -0.32986 -0.32970 -0.32710 -0.32607 Alpha virt. eigenvalues -- -0.07748 -0.05402 -0.03692 0.01255 0.01726 Alpha virt. eigenvalues -- 0.02064 0.03188 0.05288 0.08674 0.13258 Alpha virt. eigenvalues -- 0.13278 0.14595 0.15635 0.18368 0.18749 Alpha virt. eigenvalues -- 0.19639 0.33050 0.37296 0.37546 0.37728 Alpha virt. eigenvalues -- 0.38041 0.46879 0.47474 0.47923 0.48576 Alpha virt. eigenvalues -- 0.49350 0.52972 0.53957 0.56605 0.56755 Alpha virt. eigenvalues -- 0.59912 0.61640 0.67445 0.68848 0.71893 Alpha virt. eigenvalues -- 0.72577 0.73054 0.74463 0.78252 0.78880 Alpha virt. eigenvalues -- 0.80143 0.83168 0.83876 0.92742 7.94429 Alpha virt. eigenvalues -- 8.55998 9.14515 10.90801 19.07657 19.40004 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (B2)--O (A2)--O Eigenvalues -- -56.17304 -56.17303 -4.26270 -4.26270 -2.81649 1 1 Al 1S 0.70514 0.70515 -0.18553 -0.18554 0.00000 2 2S 0.00777 0.00777 0.72590 0.72593 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70178 4 2PY -0.00006 -0.00002 -0.00339 -0.00347 0.00000 5 2PZ 0.00002 0.00002 0.00006 0.00006 0.00000 6 3S -0.00291 -0.00254 0.01965 0.01907 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02218 8 3PY 0.00037 -0.00007 -0.00125 -0.00020 0.00000 9 3PZ -0.00015 -0.00016 0.00045 0.00044 0.00000 10 4S 0.00035 0.00026 -0.00465 -0.00663 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00539 12 4PY 0.00015 0.00012 0.00020 0.00152 0.00000 13 4PZ -0.00008 -0.00018 0.00016 0.00032 0.00000 14 5D 0 0.00002 -0.00009 0.00020 0.00035 0.00000 15 5D+1 0.00000 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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 0.00001 -0.00017 78 2S 0.00001 -0.00012 0.00000 0.00007 -0.00131 79 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 -0.00003 -0.00001 81 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00103 82 4PX 0.00000 0.00000 -0.00096 0.00000 0.00000 83 4PY -0.00001 -0.00001 0.00000 -0.00043 -0.00014 84 4PZ 0.00001 -0.00092 0.00000 0.00012 -0.00798 61 62 63 64 65 61 6 Br 1S 0.16380 62 2S 0.31617 1.17767 63 3PX 0.00000 0.00000 0.58119 64 3PY 0.00000 0.00000 0.00000 0.55834 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.49831 66 4PX 0.00000 0.00000 0.36803 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.32814 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.25884 69 7 Cl 1S 0.00000 0.00001 0.00000 0.00000 0.00000 70 2S 0.00000 0.00011 0.00000 0.00001 -0.00012 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 -0.00003 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000 75 4PY 0.00000 -0.00003 0.00000 -0.00001 -0.00001 76 4PZ -0.00002 -0.00058 0.00000 0.00001 -0.00092 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 0.50592 67 4PY 0.00000 0.42235 68 4PZ 0.00000 0.00000 0.29788 69 7 Cl 1S 0.00000 0.00001 -0.00017 0.72348 70 2S 0.00000 0.00007 -0.00131 0.43181 0.37385 71 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00003 -0.00001 0.00000 0.00000 73 3PZ 0.00000 0.00001 -0.00103 0.00000 0.00000 74 4PX -0.00096 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 -0.00043 -0.00014 0.00000 0.00000 76 4PZ 0.00000 0.00012 -0.00798 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 71 72 73 74 75 71 3PX 0.53670 72 3PY 0.00000 0.52460 73 3PZ 0.00000 0.00000 0.47655 74 4PX 0.35132 0.00000 0.00000 0.56621 75 4PY 0.00000 0.32279 0.00000 0.00000 0.49283 76 4PZ 0.00000 0.00000 0.25591 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 76 77 78 79 80 76 4PZ 0.34549 77 8 Cl 1S 0.00000 0.72348 78 2S 0.00000 0.43181 0.37385 79 3PX 0.00000 0.00000 0.00000 0.53670 80 3PY 0.00000 0.00000 0.00000 0.00000 0.52460 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.35132 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.32279 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.47655 82 4PX 0.00000 0.56621 83 4PY 0.00000 0.00000 0.49283 84 4PZ 0.25591 0.00000 0.00000 0.34549 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98710 4 2PY 1.98713 5 2PZ 1.98826 6 3S 0.85888 7 3PX 0.31863 8 3PY 0.41578 9 3PZ 0.53208 10 4S -0.06673 11 4PX 0.06829 12 4PY 0.07989 13 4PZ 0.00918 14 5D 0 0.10026 15 5D+1 0.04656 16 5D-1 0.09056 17 5D+2 0.02593 18 5D-2 0.07539 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98710 22 2PY 1.98713 23 2PZ 1.98826 24 3S 0.85888 25 3PX 0.31863 26 3PY 0.41578 27 3PZ 0.53208 28 4S -0.06673 29 4PX 0.06829 30 4PY 0.07989 31 4PZ 0.00918 32 5D 0 0.10026 33 5D+1 0.04656 34 5D-1 0.09056 35 5D+2 0.02593 36 5D-2 0.07539 37 3 Cl 1S 1.16713 38 2S 0.78400 39 3PX 0.86357 40 3PY 0.83055 41 3PZ 0.94129 42 4PX 0.83684 43 4PY 0.78701 44 4PZ 0.98077 45 4 Cl 1S 1.16713 46 2S 0.78400 47 3PX 0.86357 48 3PY 0.83055 49 3PZ 0.94129 50 4PX 0.83684 51 4PY 0.78701 52 4PZ 0.98077 53 5 Br 1S 0.48121 54 2S 1.47840 55 3PX 0.96974 56 3PY 0.93784 57 3PZ 0.86059 58 4PX 0.91879 59 4PY 0.82184 60 4PZ 0.67169 61 6 Br 1S 0.48121 62 2S 1.47840 63 3PX 0.96974 64 3PY 0.93784 65 3PZ 0.86059 66 4PX 0.91879 67 4PY 0.82184 68 4PZ 0.67169 69 7 Cl 1S 1.16589 70 2S 0.77397 71 3PX 0.90664 72 3PY 0.88792 73 3PZ 0.82238 74 4PX 0.97199 75 4PY 0.89500 76 4PZ 0.73264 77 8 Cl 1S 1.16589 78 2S 0.77397 79 3PX 0.90664 80 3PY 0.88792 81 3PZ 0.82238 82 4PX 0.97199 83 4PY 0.89500 84 4PZ 0.73264 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273090 -0.018899 0.196572 0.196572 0.436095 -0.001653 2 Al -0.018899 11.273090 0.196572 0.196572 -0.001653 0.436095 3 Cl 0.196572 0.196572 6.893176 -0.042632 -0.014301 -0.014301 4 Cl 0.196572 0.196572 -0.042632 6.893176 -0.014301 -0.014301 5 Br 0.436095 -0.001653 -0.014301 -0.014301 6.747814 0.000000 6 Br -0.001653 0.436095 -0.014301 -0.014301 0.000000 6.747814 7 Cl -0.002624 0.433166 -0.011962 -0.011962 -0.000001 -0.013549 8 Cl 0.433166 -0.002624 -0.011962 -0.011962 -0.013549 -0.000001 7 8 1 Al -0.002624 0.433166 2 Al 0.433166 -0.002624 3 Cl -0.011962 -0.011962 4 Cl -0.011962 -0.011962 5 Br -0.000001 -0.013549 6 Br -0.013549 -0.000001 7 Cl 6.763347 -0.000002 8 Cl -0.000002 6.763347 Mulliken charges: 1 1 Al 0.487681 2 Al 0.487681 3 Cl -0.191162 4 Cl -0.191162 5 Br -0.140105 6 Br -0.140105 7 Cl -0.156414 8 Cl -0.156414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487681 2 Al 0.487681 3 Cl -0.191162 4 Cl -0.191162 5 Br -0.140105 6 Br -0.140105 7 Cl -0.156414 8 Cl -0.156414 APT charges: 1 1 Al 1.874425 2 Al 1.874425 3 Cl -0.774277 4 Cl -0.774277 5 Br -0.509465 6 Br -0.509465 7 Cl -0.590683 8 Cl -0.590683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874425 2 Al 1.874425 3 Cl -0.774277 4 Cl -0.774277 5 Br -0.509465 6 Br -0.509465 7 Cl -0.590683 8 Cl -0.590683 Electronic spatial extent (au): = 1790.4493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.6435 Tot= 0.6435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0929 YY= -113.3703 ZZ= -113.4799 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8881 YY= -3.3893 ZZ= -3.4989 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -112.5371 XYY= 0.0000 XXY= 0.0000 XXZ= -30.1595 XZZ= 0.0000 YZZ= 0.0000 YYZ= -42.4697 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -514.8857 YYYY= -3114.6858 ZZZZ= -1409.4312 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -568.4249 XXZZ= -319.3986 YYZZ= -785.1083 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.327888756773D+02 E-N=-1.992099253404D+03 KE= 5.147567011294D+02 Symmetry A1 KE= 2.327030357316D+02 Symmetry A2 KE= 2.444278687245D+01 Symmetry B1 KE= 2.746647800804D+01 Symmetry B2 KE= 2.301444005173D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -56.173042 79.222996 2 (B2)--O -56.173027 79.225008 3 (A1)--O -4.262702 10.836578 4 (B2)--O -4.262696 10.838193 5 (A2)--O -2.816494 9.814036 6 (B1)--O -2.816485 9.815245 7 (A1)--O -2.815884 9.805100 8 (B2)--O -2.815871 9.804723 9 (B2)--O -2.814085 9.802069 10 (A1)--O -2.814077 9.803383 11 (A1)--O -0.910886 0.545695 12 (B1)--O -0.884850 0.574306 13 (B2)--O -0.837890 0.586359 14 (A1)--O -0.836148 0.586907 15 (B2)--O -0.787925 0.497573 16 (A1)--O -0.787173 0.495123 17 (B2)--O -0.516047 0.961663 18 (A1)--O -0.502933 0.904539 19 (A2)--O -0.467992 0.878380 20 (A1)--O -0.437057 0.871371 21 (A1)--O -0.430510 0.866883 22 (B2)--O -0.415917 0.977037 23 (B1)--O -0.408817 0.957592 24 (B1)--O -0.403979 0.866334 25 (B2)--O -0.393586 0.856601 26 (A1)--O -0.379352 0.893049 27 (B1)--O -0.360004 0.830682 28 (A1)--O -0.357930 0.815666 29 (A2)--O -0.355633 0.869761 30 (B2)--O -0.355138 0.840440 31 (B1)--O -0.329861 0.689081 32 (A2)--O -0.329699 0.659216 33 (B2)--O -0.327100 0.682533 34 (A1)--O -0.326072 0.704228 35 (A1)--V -0.077483 1.321943 36 (B2)--V -0.054025 1.721838 37 (B1)--V -0.036918 1.011363 38 (B2)--V 0.012549 0.912947 39 (A1)--V 0.017265 0.955684 40 (A2)--V 0.020636 1.084700 41 (A1)--V 0.031882 0.823347 42 (B2)--V 0.052877 0.915664 43 (A1)--V 0.086741 0.863709 44 (A2)--V 0.132577 1.054430 45 (B2)--V 0.132779 1.237649 46 (B1)--V 0.145947 1.035498 47 (A1)--V 0.156350 1.384263 48 (A1)--V 0.183676 1.319080 49 (B2)--V 0.187492 1.278334 50 (B2)--V 0.196394 0.665557 51 (A1)--V 0.330505 1.203195 52 (A2)--V 0.372962 1.239125 53 (A1)--V 0.375462 1.073263 54 (B2)--V 0.377276 1.065223 55 (B1)--V 0.380409 1.319216 56 (B2)--V 0.468786 1.228019 57 (A2)--V 0.474741 1.357588 58 (A1)--V 0.479231 1.381468 59 (B2)--V 0.485758 1.393629 60 (B1)--V 0.493502 1.403677 61 (B1)--V 0.529721 1.239974 62 (A2)--V 0.539565 1.220247 63 (A1)--V 0.566052 1.250219 64 (B2)--V 0.567552 1.253675 65 (A1)--V 0.599115 1.520969 66 (B2)--V 0.616400 1.551616 67 (B1)--V 0.674447 1.603103 68 (A1)--V 0.688484 1.672759 69 (B1)--V 0.718926 1.697050 70 (A2)--V 0.725766 1.676798 71 (A1)--V 0.730539 1.755839 72 (B2)--V 0.744631 1.777652 73 (B2)--V 0.782525 1.760260 74 (A1)--V 0.788799 1.715019 75 (A1)--V 0.801426 1.797847 76 (B1)--V 0.831679 1.758367 77 (A2)--V 0.838761 1.743653 78 (B2)--V 0.927416 1.842921 79 (A1)--V 7.944294 2.902078 80 (B1)--V 8.559981 3.085097 81 (B2)--V 9.145148 3.148018 82 (A1)--V 10.908015 3.706511 83 (A1)--V 19.076566 4.358510 84 (B2)--V 19.400043 4.377840 Total kinetic energy from orbitals= 5.147567011294D+02 Exact polarizability: 66.907 0.000 109.104 0.000 0.000 109.610 Approx polarizability: 89.525 0.000 124.150 0.000 0.000 153.533 ******************************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 Al 1 S Cor( 1S) 2.00000 -55.53513 2 Al 1 S Cor( 2S) 1.99951 -4.86919 3 Al 1 S Val( 3S) 0.66196 -0.23580 4 Al 1 S Ryd( 4S) 0.00161 0.22288 5 Al 1 px Cor( 2p) 1.99992 -2.81464 6 Al 1 px Val( 3p) 0.30359 -0.05732 7 Al 1 px Ryd( 4p) 0.00366 0.16766 8 Al 1 py Cor( 2p) 1.99992 -2.81305 9 Al 1 py Val( 3p) 0.32451 -0.01763 10 Al 1 py Ryd( 4p) 0.00624 0.21733 11 Al 1 pz Cor( 2p) 1.99996 -2.81022 12 Al 1 pz Val( 3p) 0.35582 0.04120 13 Al 1 pz Ryd( 4p) 0.01137 0.25608 14 Al 1 dxy Ryd( 3d) 0.00959 0.66076 15 Al 1 dxz Ryd( 3d) 0.00895 0.40640 16 Al 1 dyz Ryd( 3d) 0.01542 0.54829 17 Al 1 dx2y2 Ryd( 3d) 0.00423 0.43546 18 Al 1 dz2 Ryd( 3d) 0.01632 0.59943 19 Al 2 S Cor( 1S) 2.00000 -55.53513 20 Al 2 S Cor( 2S) 1.99951 -4.86919 21 Al 2 S Val( 3S) 0.66196 -0.23580 22 Al 2 S Ryd( 4S) 0.00161 0.22288 23 Al 2 px Cor( 2p) 1.99992 -2.81464 24 Al 2 px Val( 3p) 0.30359 -0.05732 25 Al 2 px Ryd( 4p) 0.00366 0.16766 26 Al 2 py Cor( 2p) 1.99992 -2.81305 27 Al 2 py Val( 3p) 0.32451 -0.01763 28 Al 2 py Ryd( 4p) 0.00624 0.21733 29 Al 2 pz Cor( 2p) 1.99996 -2.81022 30 Al 2 pz Val( 3p) 0.35582 0.04120 31 Al 2 pz Ryd( 4p) 0.01137 0.25608 32 Al 2 dxy Ryd( 3d) 0.00959 0.66076 33 Al 2 dxz Ryd( 3d) 0.00895 0.40640 34 Al 2 dyz Ryd( 3d) 0.01542 0.54829 35 Al 2 dx2y2 Ryd( 3d) 0.00423 0.43546 36 Al 2 dz2 Ryd( 3d) 0.01632 0.59943 37 Cl 3 S Val( 3S) 1.86822 -0.81049 38 Cl 3 S Ryd( 4S) 0.00086 8.84713 39 Cl 3 px Val( 3p) 1.84929 -0.41662 40 Cl 3 px Ryd( 4p) 0.00018 1.02740 41 Cl 3 py Val( 3p) 1.76345 -0.41559 42 Cl 3 py Ryd( 4p) 0.00014 0.87231 43 Cl 3 pz Val( 3p) 1.94934 -0.39433 44 Cl 3 pz Ryd( 4p) 0.00017 0.73067 45 Cl 4 S Val( 3S) 1.86822 -0.81049 46 Cl 4 S Ryd( 4S) 0.00086 8.84713 47 Cl 4 px Val( 3p) 1.84929 -0.41662 48 Cl 4 px Ryd( 4p) 0.00018 1.02740 49 Cl 4 py Val( 3p) 1.76345 -0.41559 50 Cl 4 py Ryd( 4p) 0.00014 0.87231 51 Cl 4 pz Val( 3p) 1.94934 -0.39433 52 Cl 4 pz Ryd( 4p) 0.00017 0.73067 53 Br 5 S Val( 4S) 1.88903 -0.71675 54 Br 5 S Ryd( 5S) 0.00009 18.90878 55 Br 5 px Val( 4p) 1.91545 -0.31772 56 Br 5 px Ryd( 5p) 0.00038 0.54578 57 Br 5 py Val( 4p) 1.85199 -0.32121 58 Br 5 py Ryd( 5p) 0.00043 0.60349 59 Br 5 pz Val( 4p) 1.72040 -0.33314 60 Br 5 pz Ryd( 5p) 0.00095 0.57336 61 Br 6 S Val( 4S) 1.88903 -0.71675 62 Br 6 S Ryd( 5S) 0.00009 18.90878 63 Br 6 px Val( 4p) 1.91545 -0.31772 64 Br 6 px Ryd( 5p) 0.00038 0.54578 65 Br 6 py Val( 4p) 1.85199 -0.32121 66 Br 6 py Ryd( 5p) 0.00043 0.60349 67 Br 6 pz Val( 4p) 1.72040 -0.33314 68 Br 6 pz Ryd( 5p) 0.00095 0.57336 69 Cl 7 S Val( 3S) 1.88796 -0.75862 70 Cl 7 S Ryd( 4S) 0.00032 8.16953 71 Cl 7 px Val( 3p) 1.91695 -0.34307 72 Cl 7 px Ryd( 4p) 0.00023 0.73441 73 Cl 7 py Val( 3p) 1.88272 -0.34753 74 Cl 7 py Ryd( 4p) 0.00025 0.86169 75 Cl 7 pz Val( 3p) 1.77799 -0.36616 76 Cl 7 pz Ryd( 4p) 0.00061 0.87736 77 Cl 8 S Val( 3S) 1.88796 -0.75862 78 Cl 8 S Ryd( 4S) 0.00032 8.16953 79 Cl 8 px Val( 3p) 1.91695 -0.34307 80 Cl 8 px Ryd( 4p) 0.00023 0.73441 81 Cl 8 py Val( 3p) 1.88272 -0.34753 82 Cl 8 py Ryd( 4p) 0.00025 0.86169 83 Cl 8 pz Val( 3p) 1.77799 -0.36616 84 Cl 8 pz Ryd( 4p) 0.00061 0.87736 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27741 9.99931 1.64587 0.07740 11.72259 Al 2 1.27741 9.99931 1.64587 0.07740 11.72259 Cl 3 -0.43166 10.00000 7.43030 0.00136 17.43166 Cl 4 -0.43166 10.00000 7.43030 0.00136 17.43166 Br 5 -0.37872 28.00000 7.37687 0.00185 35.37872 Br 6 -0.37872 28.00000 7.37687 0.00185 35.37872 Cl 7 -0.46703 10.00000 7.46562 0.00141 17.46703 Cl 8 -0.46703 10.00000 7.46562 0.00141 17.46703 ======================================================================= * Total * 0.00000 115.99862 47.83733 0.16405 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83733 ( 99.6611% of 48) Natural Minimal Basis 163.83595 ( 99.9000% of 164) Natural Rydberg Basis 0.16405 ( 0.1000% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56) Cl 4 [core]3S( 1.87)3p( 5.56) Br 5 [core]4S( 1.89)4p( 5.49) Br 6 [core]4S( 1.89)4p( 5.49) 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) 1.90 162.87296 1.12704 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87435 ( 97.655% of 48) ================== ============================ Total Lewis 162.87296 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93571 ( 0.571% of 164) Rydberg non-Lewis 0.19133 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12704 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96561) BD ( 1)Al 1 -Cl 3 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 -0.6906 -0.0395 0.0003 -0.5417 -0.0190 0.0000 -0.0070 0.0029 0.1468 0.0027 0.0013 -0.0025 -0.0965 ( 88.19%) 0.9391*Cl 3 s( 23.15%)p 3.32( 76.85%) 0.4811 0.0073 0.5181 0.0012 0.7071 -0.0005 0.0027 0.0001 2. (1.96561) BD ( 1)Al 1 -Cl 4 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 0.6906 0.0395 0.0003 -0.5417 -0.0190 0.0000 -0.0070 0.0029 -0.1468 -0.0027 0.0013 -0.0025 -0.0965 ( 88.19%) 0.9391*Cl 4 s( 23.15%)p 3.32( 76.85%) 0.4811 0.0073 -0.5181 -0.0012 0.7071 -0.0005 0.0027 0.0001 3. (1.96559) BD ( 1)Al 1 -Br 5 ( 21.46%) 0.4632*Al 1 s( 30.48%)p 2.19( 66.77%)d 0.09( 2.75%) 0.0000 -0.0001 0.5518 -0.0163 0.0000 0.0000 0.0000 0.0001 0.4386 0.0382 0.0000 -0.6849 -0.0696 0.0000 0.0000 -0.1276 -0.0190 0.1043 ( 78.54%) 0.8863*Br 5 s( 21.31%)p 3.69( 78.69%) 0.4616 -0.0034 0.0000 0.0000 -0.4508 -0.0118 0.7636 0.0235 4. (1.97274) BD ( 1)Al 1 -Cl 8 ( 17.40%) 0.4171*Al 1 s( 30.10%)p 2.22( 66.80%)d 0.10( 3.09%) 0.0000 -0.0001 0.5485 -0.0134 0.0000 0.0000 0.0000 0.0000 0.4168 0.0239 0.0000 0.7004 0.0560 0.0000 0.0000 0.1258 -0.0160 0.1219 ( 82.60%) 0.9089*Cl 8 s( 27.39%)p 2.65( 72.61%) 0.5232 0.0084 0.0000 0.0000 -0.4005 -0.0072 -0.7519 -0.0176 5. (1.96561) BD ( 1)Al 2 -Cl 3 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 0.6906 0.0395 0.0003 -0.5417 -0.0190 0.0000 0.0070 -0.0029 0.1468 -0.0027 0.0013 0.0025 0.0965 ( 88.19%) 0.9391*Cl 3 s( 23.15%)p 3.32( 76.85%) -0.4811 -0.0073 -0.5181 -0.0012 0.7071 -0.0005 -0.0027 -0.0001 6. (1.96561) BD ( 1)Al 2 -Cl 4 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 -0.6906 -0.0395 0.0003 -0.5417 -0.0190 0.0000 0.0070 -0.0029 -0.1468 0.0027 0.0013 0.0025 0.0965 ( 88.19%) 0.9391*Cl 4 s( 23.15%)p 3.32( 76.85%) -0.4811 -0.0073 0.5181 0.0012 0.7071 -0.0005 -0.0027 -0.0001 7. (1.96559) BD ( 1)Al 2 -Br 6 ( 21.46%) 0.4632*Al 2 s( 30.48%)p 2.19( 66.77%)d 0.09( 2.75%) 0.0000 -0.0001 0.5518 -0.0163 0.0000 0.0000 0.0000 -0.0001 -0.4386 -0.0382 0.0000 -0.6849 -0.0696 0.0000 0.0000 0.1276 -0.0190 0.1043 ( 78.54%) 0.8863*Br 6 s( 21.31%)p 3.69( 78.69%) 0.4616 -0.0034 0.0000 0.0000 0.4508 0.0118 0.7636 0.0235 8. (1.97274) BD ( 1)Al 2 -Cl 7 ( 17.40%) 0.4171*Al 2 s( 30.10%)p 2.22( 66.80%)d 0.10( 3.09%) 0.0000 -0.0001 0.5485 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.4168 -0.0239 0.0000 0.7004 0.0560 0.0000 0.0000 -0.1258 -0.0160 0.1219 ( 82.60%) 0.9089*Cl 7 s( 27.39%)p 2.65( 72.61%) 0.5232 0.0084 0.0000 0.0000 0.4005 0.0072 -0.7519 -0.0176 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. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 11. (1.99991) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 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. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 16. (1.99991) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99996) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.97893) LP ( 1)Cl 3 s( 53.71%)p 0.86( 46.29%) 0.7328 -0.0101 -0.6802 0.0006 0.0000 0.0000 -0.0117 0.0000 20. (1.94935) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0060 0.0004 -0.0108 0.0001 0.0000 0.0000 0.9999 0.0010 21. (1.97893) LP ( 1)Cl 4 s( 53.71%)p 0.86( 46.29%) 0.7328 -0.0101 0.6802 -0.0006 0.0000 0.0000 -0.0117 0.0000 22. (1.94935) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0060 0.0004 0.0108 -0.0001 0.0000 0.0000 0.9999 0.0010 23. (1.97808) LP ( 1)Br 5 s( 78.65%)p 0.27( 21.35%) 0.8868 0.0016 0.0000 0.0000 0.2151 0.0013 -0.4090 -0.0024 24. (1.92362) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0202 0.0000 0.0000 0.0000 0.8662 -0.0079 0.4992 -0.0045 25. (1.91569) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0112 0.0000 0.0000 0.0000 0.0000 26. (1.97808) LP ( 1)Br 6 s( 78.65%)p 0.27( 21.35%) 0.8868 0.0016 0.0000 0.0000 -0.2151 -0.0013 -0.4090 -0.0024 27. (1.92362) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0202 0.0000 0.0000 0.0000 -0.8662 0.0079 0.4992 -0.0045 28. (1.91569) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0112 0.0000 0.0000 0.0000 0.0000 29. (1.97981) LP ( 1)Cl 7 s( 72.60%)p 0.38( 27.40%) 0.8520 -0.0046 0.0000 0.0000 -0.2311 -0.0013 0.4697 0.0031 30. (1.92505) LP ( 2)Cl 7 s( 0.02%)p99.99( 99.98%) 0.0144 -0.0006 0.0000 0.0000 -0.8866 0.0060 -0.4622 0.0033 31. (1.91709) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 0.0000 0.0000 32. (1.97981) LP ( 1)Cl 8 s( 72.60%)p 0.38( 27.40%) 0.8520 -0.0046 0.0000 0.0000 0.2311 0.0013 0.4697 0.0031 33. (1.92505) LP ( 2)Cl 8 s( 0.02%)p99.99( 99.98%) 0.0144 -0.0006 0.0000 0.0000 0.8866 -0.0060 -0.4622 0.0033 34. (1.91709) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0086 0.0000 0.0000 0.0000 0.0000 35. (0.02708) RY*( 1)Al 1 s( 0.64%)p44.87( 28.58%)d99.99( 70.79%) 0.0000 0.0000 0.0373 0.0705 0.0000 0.0000 0.0000 0.0000 0.1911 -0.4234 0.0000 -0.0664 0.2561 0.0000 0.0000 0.2842 -0.1441 -0.7787 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.34%)d99.99( 62.64%) 0.0000 0.0000 0.0122 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0723 -0.1017 0.0000 0.1839 -0.5692 0.0000 0.0000 -0.6957 -0.0766 -0.3696 37. (0.02126) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.98%)d 4.27( 81.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.2131 -0.3800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8988 0.0483 0.0000 0.0000 0.0000 38. (0.00896) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0717 0.9963 0.0000 0.0000 0.0000 39. (0.00462) RY*( 5)Al 1 s( 1.32%)p43.35( 57.38%)d31.19( 41.29%) 0.0000 0.0000 0.0051 0.1149 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0751 0.0000 0.0452 0.7524 0.0000 0.0000 -0.6299 0.1190 0.0446 40. (0.00408) RY*( 6)Al 1 s( 13.19%)p 2.51( 33.16%)d 4.07( 53.65%) 0.0000 0.0000 0.0151 0.3629 0.0000 0.0000 0.0000 0.0000 0.0154 -0.5462 0.0000 -0.0042 -0.1818 0.0000 0.0000 0.0601 0.7110 0.1652 41. (0.00201) RY*( 7)Al 1 s( 3.25%)p11.18( 36.32%)d18.61( 60.43%) 0.0000 0.0000 -0.0220 0.1789 0.0000 0.0000 0.0000 0.0000 -0.0604 -0.5983 0.0000 -0.0007 -0.0403 0.0000 0.0000 -0.0387 -0.6535 0.4192 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3793 0.0716 0.0000 0.0000 0.0000 43. (0.00070) RY*( 9)Al 1 s( 81.65%)p 0.18( 14.86%)d 0.04( 3.49%) 0.0000 0.0000 -0.0125 0.9035 0.0000 0.0000 0.0000 0.0000 0.0357 0.3818 0.0000 0.0010 -0.0392 0.0000 0.0000 0.0362 -0.1610 -0.0876 44. (0.02708) RY*( 1)Al 2 s( 0.64%)p44.87( 28.58%)d99.99( 70.79%) 0.0000 0.0000 0.0373 0.0705 0.0000 0.0000 0.0000 0.0000 -0.1911 0.4234 0.0000 -0.0664 0.2561 0.0000 0.0000 -0.2842 -0.1441 -0.7787 45. (0.02345) RY*( 2)Al 2 s( 0.02%)p99.99( 37.34%)d99.99( 62.64%) 0.0000 0.0000 0.0122 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0723 0.1017 0.0000 0.1839 -0.5692 0.0000 0.0000 0.6957 -0.0766 -0.3696 46. (0.02126) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.98%)d 4.27( 81.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2131 0.3800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8988 -0.0483 0.0000 0.0000 0.0000 47. (0.00896) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0717 0.9963 0.0000 0.0000 0.0000 48. (0.00462) RY*( 5)Al 2 s( 1.32%)p43.35( 57.38%)d31.19( 41.29%) 0.0000 0.0000 0.0051 0.1149 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0751 0.0000 0.0452 0.7524 0.0000 0.0000 0.6299 0.1190 0.0446 49. (0.00408) RY*( 6)Al 2 s( 13.19%)p 2.51( 33.16%)d 4.07( 53.65%) 0.0000 0.0000 0.0151 0.3629 0.0000 0.0000 0.0000 0.0000 -0.0154 0.5462 0.0000 -0.0042 -0.1818 0.0000 0.0000 -0.0601 0.7110 0.1652 50. (0.00201) RY*( 7)Al 2 s( 3.25%)p11.18( 36.32%)d18.61( 60.43%) 0.0000 0.0000 -0.0220 0.1789 0.0000 0.0000 0.0000 0.0000 0.0604 0.5983 0.0000 -0.0007 -0.0403 0.0000 0.0000 0.0387 -0.6535 0.4192 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 0.9221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3793 0.0716 0.0000 0.0000 0.0000 52. (0.00070) RY*( 9)Al 2 s( 81.65%)p 0.18( 14.86%)d 0.04( 3.49%) 0.0000 0.0000 -0.0125 0.9035 0.0000 0.0000 0.0000 0.0000 -0.0357 -0.3818 0.0000 0.0010 -0.0392 0.0000 0.0000 -0.0362 -0.1610 -0.0876 53. (0.00058) RY*( 1)Cl 3 s( 69.13%)p 0.45( 30.87%) 0.0011 0.8314 -0.0116 -0.5398 0.0000 0.0000 -0.0005 0.1310 54. (0.00016) RY*( 2)Cl 3 s( 0.12%)p99.99( 99.88%) 0.0004 0.0350 -0.0002 -0.1845 0.0000 0.0000 0.0010 -0.9822 55. (0.00014) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0007 1.0000 0.0000 0.0000 56. (0.00002) RY*( 4)Cl 3 s( 30.73%)p 2.25( 69.27%) 57. (0.00058) RY*( 1)Cl 4 s( 69.13%)p 0.45( 30.87%) 0.0011 0.8314 0.0116 0.5398 0.0000 0.0000 -0.0005 0.1310 58. (0.00016) RY*( 2)Cl 4 s( 0.12%)p99.99( 99.88%) 0.0004 0.0350 0.0002 0.1845 0.0000 0.0000 0.0010 -0.9822 59. (0.00014) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0007 1.0000 0.0000 0.0000 60. (0.00002) RY*( 4)Cl 4 s( 30.73%)p 2.25( 69.27%) 61. (0.00014) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0112 0.9999 0.0000 0.0000 0.0000 0.0000 62. (0.00007) RY*( 2)Br 5 s( 72.36%)p 0.38( 27.64%) 63. (0.00007) RY*( 3)Br 5 s( 0.40%)p99.99( 99.60%) 64. (0.00003) RY*( 4)Br 5 s( 27.25%)p 2.67( 72.75%) 65. (0.00014) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0112 0.9999 0.0000 0.0000 0.0000 0.0000 66. (0.00007) RY*( 2)Br 6 s( 72.36%)p 0.38( 27.64%) 67. (0.00007) RY*( 3)Br 6 s( 0.40%)p99.99( 99.60%) 68. (0.00003) RY*( 4)Br 6 s( 27.25%)p 2.67( 72.75%) 69. (0.00021) RY*( 1)Cl 7 s( 64.86%)p 0.54( 35.14%) 0.0038 0.8053 0.0000 0.0000 0.0010 -0.2753 -0.0027 0.5250 70. (0.00009) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 71. (0.00007) RY*( 3)Cl 7 s( 0.46%)p99.99( 99.54%) 72. (0.00002) RY*( 4)Cl 7 s( 34.68%)p 1.88( 65.32%) 73. (0.00021) RY*( 1)Cl 8 s( 64.86%)p 0.54( 35.14%) 0.0038 0.8053 0.0000 0.0000 -0.0010 0.2753 -0.0027 0.5250 74. (0.00009) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 75. (0.00007) RY*( 3)Cl 8 s( 0.46%)p99.99( 99.54%) 76. (0.00002) RY*( 4)Cl 8 s( 34.68%)p 1.88( 65.32%) 77. (0.15034) BD*( 1)Al 1 -Cl 3 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 -0.0002 -0.6906 -0.0395 0.0003 -0.5417 -0.0190 0.0000 -0.0070 0.0029 0.1468 0.0027 0.0013 -0.0025 -0.0965 ( 11.81%) -0.3436*Cl 3 s( 23.15%)p 3.32( 76.85%) 0.4811 0.0073 0.5181 0.0012 0.7071 -0.0005 0.0027 0.0001 78. (0.15034) BD*( 1)Al 1 -Cl 4 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 0.6906 0.0395 0.0003 -0.5417 -0.0190 0.0000 -0.0070 0.0029 -0.1468 -0.0027 0.0013 -0.0025 -0.0965 ( 11.81%) -0.3436*Cl 4 s( 23.15%)p 3.32( 76.85%) 0.4811 0.0073 -0.5181 -0.0012 0.7071 -0.0005 0.0027 0.0001 79. (0.07995) BD*( 1)Al 1 -Br 5 ( 78.54%) 0.8863*Al 1 s( 30.48%)p 2.19( 66.77%)d 0.09( 2.75%) 0.0000 -0.0001 0.5518 -0.0163 0.0000 0.0000 0.0000 0.0001 0.4386 0.0382 0.0000 -0.6849 -0.0696 0.0000 0.0000 -0.1276 -0.0190 0.1043 ( 21.46%) -0.4632*Br 5 s( 21.31%)p 3.69( 78.69%) 0.4616 -0.0034 0.0000 0.0000 -0.4508 -0.0118 0.7636 0.0235 80. (0.08724) BD*( 1)Al 1 -Cl 8 ( 82.60%) 0.9089*Al 1 s( 30.10%)p 2.22( 66.80%)d 0.10( 3.09%) 0.0000 -0.0001 0.5485 -0.0134 0.0000 0.0000 0.0000 0.0000 0.4168 0.0239 0.0000 0.7004 0.0560 0.0000 0.0000 0.1258 -0.0160 0.1219 ( 17.40%) -0.4171*Cl 8 s( 27.39%)p 2.65( 72.61%) 0.5232 0.0084 0.0000 0.0000 -0.4005 -0.0072 -0.7519 -0.0176 81. (0.15034) BD*( 1)Al 2 -Cl 3 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 0.6906 0.0395 0.0003 -0.5417 -0.0190 0.0000 0.0070 -0.0029 0.1468 -0.0027 0.0013 0.0025 0.0965 ( 11.81%) -0.3436*Cl 3 s( 23.15%)p 3.32( 76.85%) -0.4811 -0.0073 -0.5181 -0.0012 0.7071 -0.0005 -0.0027 -0.0001 82. (0.15034) BD*( 1)Al 2 -Cl 4 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 -0.0002 -0.6906 -0.0395 0.0003 -0.5417 -0.0190 0.0000 0.0070 -0.0029 -0.1468 0.0027 0.0013 0.0025 0.0965 ( 11.81%) -0.3436*Cl 4 s( 23.15%)p 3.32( 76.85%) -0.4811 -0.0073 0.5181 0.0012 0.7071 -0.0005 -0.0027 -0.0001 83. (0.07995) BD*( 1)Al 2 -Br 6 ( 78.54%) 0.8863*Al 2 s( 30.48%)p 2.19( 66.77%)d 0.09( 2.75%) 0.0000 -0.0001 0.5518 -0.0163 0.0000 0.0000 0.0000 -0.0001 -0.4386 -0.0382 0.0000 -0.6849 -0.0696 0.0000 0.0000 0.1276 -0.0190 0.1043 ( 21.46%) -0.4632*Br 6 s( 21.31%)p 3.69( 78.69%) 0.4616 -0.0034 0.0000 0.0000 0.4508 0.0118 0.7636 0.0235 84. (0.08724) BD*( 1)Al 2 -Cl 7 ( 82.60%) 0.9089*Al 2 s( 30.10%)p 2.22( 66.80%)d 0.10( 3.09%) 0.0000 -0.0001 0.5485 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.4168 -0.0239 0.0000 0.7004 0.0560 0.0000 0.0000 -0.1258 -0.0160 0.1219 ( 17.40%) -0.4171*Cl 7 s( 27.39%)p 2.65( 72.61%) 0.5232 0.0084 0.0000 0.0000 0.4005 0.0072 -0.7519 -0.0176 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 -Cl 3 90.2 225.9 90.3 217.5 8.4 89.8 53.7 7.8 2. BD ( 1)Al 1 -Cl 4 90.2 314.1 90.3 322.5 8.4 89.8 126.3 7.8 3. BD ( 1)Al 1 -Br 5 150.1 90.0 147.7 90.0 2.4 -- -- -- 4. BD ( 1)Al 1 -Cl 8 27.5 90.0 30.2 90.0 2.7 -- -- -- 5. BD ( 1)Al 2 -Cl 3 90.2 134.1 90.3 142.5 8.4 89.8 306.3 7.8 6. BD ( 1)Al 2 -Cl 4 90.2 45.9 90.3 37.5 8.4 89.8 233.7 7.8 7. BD ( 1)Al 2 -Br 6 150.1 270.0 147.7 270.0 2.4 -- -- -- 8. BD ( 1)Al 2 -Cl 7 27.5 270.0 30.2 270.0 2.7 -- -- -- 19. LP ( 1)Cl 3 -- -- 91.0 180.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 0.6 180.0 -- -- -- -- 21. LP ( 1)Cl 4 -- -- 91.0 0.0 -- -- -- -- 22. LP ( 2)Cl 4 -- -- 0.6 0.0 -- -- -- -- 24. LP ( 2)Br 5 -- -- 60.0 90.0 -- -- -- -- 25. LP ( 3)Br 5 -- -- 90.0 0.0 -- -- -- -- 27. LP ( 2)Br 6 -- -- 60.0 270.0 -- -- -- -- 28. LP ( 3)Br 6 -- -- 90.0 0.0 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 26.2 270.0 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 117.5 270.0 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 26.2 90.0 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 117.5 90.0 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 90.0 0.0 -- -- -- -- 77. BD*( 1)Al 1 -Cl 3 90.2 225.9 90.3 217.5 8.4 89.8 53.7 7.8 78. BD*( 1)Al 1 -Cl 4 90.2 314.1 90.3 322.5 8.4 89.8 126.3 7.8 81. BD*( 1)Al 2 -Cl 3 90.2 134.1 90.3 142.5 8.4 89.8 306.3 7.8 82. BD*( 1)Al 2 -Cl 4 90.2 45.9 90.3 37.5 8.4 89.8 233.7 7.8 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 -Cl 3 / 44. RY*( 1)Al 2 0.52 1.11 0.022 1. BD ( 1)Al 1 -Cl 3 / 49. RY*( 6)Al 2 0.60 0.92 0.021 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 3.35 0.60 0.041 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Br 5 1.39 0.69 0.028 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 1.70 0.71 0.031 1. BD ( 1)Al 1 -Cl 3 / 81. BD*( 1)Al 2 -Cl 3 0.68 0.60 0.019 1. BD ( 1)Al 1 -Cl 3 / 82. BD*( 1)Al 2 -Cl 4 2.32 0.60 0.034 1. BD ( 1)Al 1 -Cl 3 / 83. BD*( 1)Al 2 -Br 6 0.65 0.69 0.019 1. BD ( 1)Al 1 -Cl 3 / 84. BD*( 1)Al 2 -Cl 7 0.58 0.71 0.018 2. BD ( 1)Al 1 -Cl 4 / 44. RY*( 1)Al 2 0.52 1.11 0.022 2. BD ( 1)Al 1 -Cl 4 / 49. RY*( 6)Al 2 0.60 0.92 0.021 2. BD ( 1)Al 1 -Cl 4 / 77. BD*( 1)Al 1 -Cl 3 3.35 0.60 0.041 2. BD ( 1)Al 1 -Cl 4 / 79. BD*( 1)Al 1 -Br 5 1.39 0.69 0.028 2. BD ( 1)Al 1 -Cl 4 / 80. BD*( 1)Al 1 -Cl 8 1.70 0.71 0.031 2. BD ( 1)Al 1 -Cl 4 / 81. BD*( 1)Al 2 -Cl 3 2.32 0.60 0.034 2. BD ( 1)Al 1 -Cl 4 / 82. BD*( 1)Al 2 -Cl 4 0.68 0.60 0.019 2. BD ( 1)Al 1 -Cl 4 / 83. BD*( 1)Al 2 -Br 6 0.65 0.69 0.019 2. BD ( 1)Al 1 -Cl 4 / 84. BD*( 1)Al 2 -Cl 7 0.58 0.71 0.018 3. BD ( 1)Al 1 -Br 5 / 77. BD*( 1)Al 1 -Cl 3 2.97 0.56 0.038 3. BD ( 1)Al 1 -Br 5 / 78. BD*( 1)Al 1 -Cl 4 2.97 0.56 0.038 3. BD ( 1)Al 1 -Br 5 / 80. BD*( 1)Al 1 -Cl 8 2.30 0.67 0.036 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 2.64 0.63 0.038 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Cl 4 2.64 0.63 0.038 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Br 5 1.53 0.71 0.030 5. BD ( 1)Al 2 -Cl 3 / 35. RY*( 1)Al 1 0.52 1.11 0.022 5. BD ( 1)Al 2 -Cl 3 / 40. RY*( 6)Al 1 0.60 0.92 0.021 5. BD ( 1)Al 2 -Cl 3 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 3 / 78. BD*( 1)Al 1 -Cl 4 2.32 0.60 0.034 5. BD ( 1)Al 2 -Cl 3 / 79. BD*( 1)Al 1 -Br 5 0.65 0.69 0.019 5. BD ( 1)Al 2 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 0.58 0.71 0.018 5. BD ( 1)Al 2 -Cl 3 / 82. BD*( 1)Al 2 -Cl 4 3.35 0.60 0.041 5. BD ( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Br 6 1.39 0.69 0.028 5. BD ( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Cl 7 1.70 0.71 0.031 6. BD ( 1)Al 2 -Cl 4 / 35. RY*( 1)Al 1 0.52 1.11 0.022 6. BD ( 1)Al 2 -Cl 4 / 40. RY*( 6)Al 1 0.60 0.92 0.021 6. BD ( 1)Al 2 -Cl 4 / 77. BD*( 1)Al 1 -Cl 3 2.32 0.60 0.034 6. BD ( 1)Al 2 -Cl 4 / 78. BD*( 1)Al 1 -Cl 4 0.68 0.60 0.019 6. BD ( 1)Al 2 -Cl 4 / 79. BD*( 1)Al 1 -Br 5 0.65 0.69 0.019 6. BD ( 1)Al 2 -Cl 4 / 80. BD*( 1)Al 1 -Cl 8 0.58 0.71 0.018 6. BD ( 1)Al 2 -Cl 4 / 81. BD*( 1)Al 2 -Cl 3 3.35 0.60 0.041 6. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Br 6 1.39 0.69 0.028 6. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 7 1.70 0.71 0.031 7. BD ( 1)Al 2 -Br 6 / 81. BD*( 1)Al 2 -Cl 3 2.97 0.56 0.038 7. BD ( 1)Al 2 -Br 6 / 82. BD*( 1)Al 2 -Cl 4 2.97 0.56 0.038 7. BD ( 1)Al 2 -Br 6 / 84. BD*( 1)Al 2 -Cl 7 2.30 0.67 0.036 8. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 3 2.64 0.63 0.038 8. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Cl 4 2.64 0.63 0.038 8. BD ( 1)Al 2 -Cl 7 / 83. BD*( 1)Al 2 -Br 6 1.53 0.71 0.030 10. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Cl 3 0.85 4.87 0.060 10. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Cl 4 0.85 4.87 0.060 15. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Cl 3 0.85 4.87 0.060 15. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Cl 4 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 37. RY*( 3)Al 1 1.02 1.21 0.031 19. LP ( 1)Cl 3 / 46. RY*( 3)Al 2 1.02 1.21 0.031 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.78 8.42 0.073 20. LP ( 2)Cl 3 / 36. RY*( 2)Al 1 0.96 0.93 0.027 20. LP ( 2)Cl 3 / 45. RY*( 2)Al 2 0.96 0.93 0.027 20. LP ( 2)Cl 3 / 69. RY*( 1)Cl 7 0.55 7.33 0.057 20. LP ( 2)Cl 3 / 73. RY*( 1)Cl 8 0.55 7.33 0.057 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Br 5 3.21 0.48 0.035 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.59 0.51 0.038 20. LP ( 2)Cl 3 / 83. BD*( 1)Al 2 -Br 6 3.21 0.48 0.035 20. LP ( 2)Cl 3 / 84. BD*( 1)Al 2 -Cl 7 3.59 0.51 0.038 21. LP ( 1)Cl 4 / 37. RY*( 3)Al 1 1.02 1.21 0.031 21. LP ( 1)Cl 4 / 46. RY*( 3)Al 2 1.02 1.21 0.031 21. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.78 8.42 0.073 22. LP ( 2)Cl 4 / 36. RY*( 2)Al 1 0.96 0.93 0.027 22. LP ( 2)Cl 4 / 45. RY*( 2)Al 2 0.96 0.93 0.027 22. LP ( 2)Cl 4 / 69. RY*( 1)Cl 7 0.55 7.33 0.057 22. LP ( 2)Cl 4 / 73. RY*( 1)Cl 8 0.55 7.33 0.057 22. LP ( 2)Cl 4 / 79. BD*( 1)Al 1 -Br 5 3.21 0.48 0.035 22. LP ( 2)Cl 4 / 80. BD*( 1)Al 1 -Cl 8 3.59 0.51 0.038 22. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Br 6 3.21 0.48 0.035 22. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 7 3.59 0.51 0.038 23. LP ( 1)Br 5 / 35. RY*( 1)Al 1 1.89 1.14 0.042 23. LP ( 1)Br 5 / 36. RY*( 2)Al 1 1.51 1.17 0.038 23. LP ( 1)Br 5 / 39. RY*( 5)Al 1 0.86 0.94 0.025 23. LP ( 1)Br 5 / 62. RY*( 2)Br 5 1.23 15.33 0.123 23. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.09 5.26 0.068 23. LP ( 1)Br 5 / 79. BD*( 1)Al 1 -Br 5 0.54 0.72 0.018 23. LP ( 1)Br 5 / 80. BD*( 1)Al 1 -Cl 8 1.18 0.74 0.027 24. LP ( 2)Br 5 / 35. RY*( 1)Al 1 1.49 0.83 0.032 24. LP ( 2)Br 5 / 36. RY*( 2)Al 1 2.35 0.85 0.040 24. LP ( 2)Br 5 / 73. RY*( 1)Cl 8 0.87 7.25 0.072 24. LP ( 2)Br 5 / 76. RY*( 4)Cl 8 0.63 2.49 0.036 24. LP ( 2)Br 5 / 77. BD*( 1)Al 1 -Cl 3 3.50 0.32 0.030 24. LP ( 2)Br 5 / 78. BD*( 1)Al 1 -Cl 4 3.50 0.32 0.030 24. LP ( 2)Br 5 / 80. BD*( 1)Al 1 -Cl 8 7.33 0.43 0.050 25. LP ( 3)Br 5 / 37. RY*( 3)Al 1 1.45 0.93 0.033 25. LP ( 3)Br 5 / 38. RY*( 4)Al 1 1.72 0.72 0.032 25. LP ( 3)Br 5 / 77. BD*( 1)Al 1 -Cl 3 6.51 0.32 0.041 25. LP ( 3)Br 5 / 78. BD*( 1)Al 1 -Cl 4 6.51 0.32 0.041 26. LP ( 1)Br 6 / 44. RY*( 1)Al 2 1.89 1.14 0.042 26. LP ( 1)Br 6 / 45. RY*( 2)Al 2 1.51 1.17 0.038 26. LP ( 1)Br 6 / 48. RY*( 5)Al 2 0.86 0.94 0.025 26. LP ( 1)Br 6 / 66. RY*( 2)Br 6 1.23 15.33 0.123 26. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.09 5.26 0.068 26. LP ( 1)Br 6 / 83. BD*( 1)Al 2 -Br 6 0.54 0.72 0.018 26. LP ( 1)Br 6 / 84. BD*( 1)Al 2 -Cl 7 1.18 0.74 0.027 27. LP ( 2)Br 6 / 44. RY*( 1)Al 2 1.49 0.83 0.032 27. LP ( 2)Br 6 / 45. RY*( 2)Al 2 2.35 0.85 0.040 27. LP ( 2)Br 6 / 69. RY*( 1)Cl 7 0.87 7.25 0.072 27. LP ( 2)Br 6 / 72. RY*( 4)Cl 7 0.63 2.49 0.036 27. LP ( 2)Br 6 / 81. BD*( 1)Al 2 -Cl 3 3.50 0.32 0.030 27. LP ( 2)Br 6 / 82. BD*( 1)Al 2 -Cl 4 3.50 0.32 0.030 27. LP ( 2)Br 6 / 84. BD*( 1)Al 2 -Cl 7 7.33 0.43 0.050 28. LP ( 3)Br 6 / 46. RY*( 3)Al 2 1.45 0.93 0.033 28. LP ( 3)Br 6 / 47. RY*( 4)Al 2 1.72 0.72 0.032 28. LP ( 3)Br 6 / 81. BD*( 1)Al 2 -Cl 3 6.51 0.32 0.041 28. LP ( 3)Br 6 / 82. BD*( 1)Al 2 -Cl 4 6.51 0.32 0.041 29. LP ( 1)Cl 7 / 45. RY*( 2)Al 2 2.58 1.17 0.049 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.81 7.57 0.070 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.59 2.82 0.037 29. LP ( 1)Cl 7 / 83. BD*( 1)Al 2 -Br 6 1.22 0.72 0.027 30. LP ( 2)Cl 7 / 44. RY*( 1)Al 2 4.24 0.85 0.054 30. LP ( 2)Cl 7 / 66. RY*( 2)Br 6 0.77 15.04 0.098 30. LP ( 2)Cl 7 / 68. RY*( 4)Br 6 0.58 4.97 0.049 30. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 3 3.81 0.34 0.033 30. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Cl 4 3.81 0.34 0.033 30. LP ( 2)Cl 7 / 83. BD*( 1)Al 2 -Br 6 7.32 0.43 0.050 31. LP ( 3)Cl 7 / 46. RY*( 3)Al 2 1.88 0.95 0.038 31. LP ( 3)Cl 7 / 47. RY*( 4)Al 2 1.69 0.75 0.032 31. LP ( 3)Cl 7 / 81. BD*( 1)Al 2 -Cl 3 6.87 0.35 0.044 31. LP ( 3)Cl 7 / 82. BD*( 1)Al 2 -Cl 4 6.87 0.35 0.044 32. LP ( 1)Cl 8 / 36. RY*( 2)Al 1 2.58 1.17 0.049 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.81 7.57 0.070 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.59 2.82 0.037 32. LP ( 1)Cl 8 / 79. BD*( 1)Al 1 -Br 5 1.22 0.72 0.027 33. LP ( 2)Cl 8 / 35. RY*( 1)Al 1 4.24 0.85 0.054 33. LP ( 2)Cl 8 / 62. RY*( 2)Br 5 0.77 15.04 0.098 33. LP ( 2)Cl 8 / 64. RY*( 4)Br 5 0.58 4.97 0.049 33. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 3.81 0.34 0.033 33. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Cl 4 3.81 0.34 0.033 33. LP ( 2)Cl 8 / 79. BD*( 1)Al 1 -Br 5 7.32 0.43 0.050 34. LP ( 3)Cl 8 / 37. RY*( 3)Al 1 1.88 0.95 0.038 34. LP ( 3)Cl 8 / 38. RY*( 4)Al 1 1.69 0.75 0.032 34. LP ( 3)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 6.87 0.35 0.044 34. LP ( 3)Cl 8 / 78. BD*( 1)Al 1 -Cl 4 6.87 0.35 0.044 77. BD*( 1)Al 1 -Cl 3 / 37. RY*( 3)Al 1 1.18 0.61 0.082 77. BD*( 1)Al 1 -Cl 3 / 53. RY*( 1)Cl 3 0.82 7.81 0.259 77. BD*( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Br 5 2.61 0.08 0.039 77. BD*( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 1.57 0.11 0.034 78. BD*( 1)Al 1 -Cl 4 / 37. RY*( 3)Al 1 1.18 0.61 0.082 78. BD*( 1)Al 1 -Cl 4 / 57. RY*( 1)Cl 4 0.82 7.81 0.259 78. BD*( 1)Al 1 -Cl 4 / 79. BD*( 1)Al 1 -Br 5 2.61 0.08 0.039 78. BD*( 1)Al 1 -Cl 4 / 80. BD*( 1)Al 1 -Cl 8 1.57 0.11 0.034 81. BD*( 1)Al 2 -Cl 3 / 46. RY*( 3)Al 2 1.18 0.61 0.082 81. BD*( 1)Al 2 -Cl 3 / 53. RY*( 1)Cl 3 0.82 7.81 0.259 81. BD*( 1)Al 2 -Cl 3 / 83. BD*( 1)Al 2 -Br 6 2.61 0.08 0.039 81. BD*( 1)Al 2 -Cl 3 / 84. BD*( 1)Al 2 -Cl 7 1.57 0.11 0.034 82. BD*( 1)Al 2 -Cl 4 / 46. RY*( 3)Al 2 1.18 0.61 0.082 82. BD*( 1)Al 2 -Cl 4 / 57. RY*( 1)Cl 4 0.82 7.81 0.259 82. BD*( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Br 6 2.61 0.08 0.039 82. BD*( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 7 1.57 0.11 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96561 -0.60068 78(g),82(v),80(g),79(g) 81(g),83(v),49(v),84(v) 44(v) 2. BD ( 1)Al 1 -Cl 4 1.96561 -0.60068 77(g),81(v),80(g),79(g) 82(g),83(v),49(v),84(v) 44(v) 3. BD ( 1)Al 1 -Br 5 1.96559 -0.56116 77(g),78(g),80(g) 4. BD ( 1)Al 1 -Cl 8 1.97274 -0.62609 77(g),78(g),79(g) 5. BD ( 1)Al 2 -Cl 3 1.96561 -0.60068 82(g),78(v),84(g),83(g) 77(g),79(v),40(v),80(v) 35(v) 6. BD ( 1)Al 2 -Cl 4 1.96561 -0.60068 81(g),77(v),84(g),83(g) 78(g),79(v),40(v),80(v) 35(v) 7. BD ( 1)Al 2 -Br 6 1.96559 -0.56116 81(g),82(g),84(g) 8. BD ( 1)Al 2 -Cl 7 1.97274 -0.62609 81(g),82(g),83(g) 9. CR ( 1)Al 1 2.00000 -55.53513 10. CR ( 2)Al 1 1.99951 -4.86959 81(v),82(v),77(g),78(g) 11. CR ( 3)Al 1 1.99991 -2.81462 12. CR ( 4)Al 1 1.99992 -2.81307 13. CR ( 5)Al 1 1.99996 -2.81021 14. CR ( 1)Al 2 2.00000 -55.53513 15. CR ( 2)Al 2 1.99951 -4.86959 77(v),78(v),81(g),82(g) 16. CR ( 3)Al 2 1.99991 -2.81462 17. CR ( 4)Al 2 1.99992 -2.81307 18. CR ( 5)Al 2 1.99996 -2.81021 19. LP ( 1)Cl 3 1.97893 -0.60391 37(v),46(v),53(g) 20. LP ( 2)Cl 3 1.94935 -0.39434 80(v),84(v),79(v),83(v) 36(v),45(v),69(r),73(r) 21. LP ( 1)Cl 4 1.97893 -0.60391 37(v),46(v),57(g) 22. LP ( 2)Cl 4 1.94935 -0.39434 80(v),84(v),79(v),83(v) 36(v),45(v),69(r),73(r) 23. LP ( 1)Br 5 1.97808 -0.63274 35(v),36(v),62(g),80(v) 64(g),39(v),79(g) 24. LP ( 2)Br 5 1.92362 -0.31595 80(v),77(v),78(v),36(v) 35(v),73(r),76(r) 25. LP ( 3)Br 5 1.91569 -0.31791 77(v),78(v),38(v),37(v) 26. LP ( 1)Br 6 1.97808 -0.63274 44(v),45(v),66(g),84(v) 68(g),48(v),83(g) 27. LP ( 2)Br 6 1.92362 -0.31595 84(v),81(v),82(v),45(v) 44(v),69(r),72(r) 28. LP ( 3)Br 6 1.91569 -0.31791 81(v),82(v),47(v),46(v) 29. LP ( 1)Cl 7 1.97981 -0.63678 45(v),83(v),69(g),72(g) 30. LP ( 2)Cl 7 1.92505 -0.34146 83(v),44(v),81(v),82(v) 66(r),68(r) 31. LP ( 3)Cl 7 1.91709 -0.34320 81(v),82(v),46(v),47(v) 32. LP ( 1)Cl 8 1.97981 -0.63678 36(v),79(v),73(g),76(g) 33. LP ( 2)Cl 8 1.92505 -0.34146 79(v),35(v),77(v),78(v) 62(r),64(r) 34. LP ( 3)Cl 8 1.91709 -0.34320 77(v),78(v),37(v),38(v) 35. RY*( 1)Al 1 0.02708 0.51182 36. RY*( 2)Al 1 0.02345 0.53641 37. RY*( 3)Al 1 0.02126 0.60821 38. RY*( 4)Al 1 0.00896 0.40635 39. RY*( 5)Al 1 0.00462 0.30297 40. RY*( 6)Al 1 0.00408 0.31958 41. RY*( 7)Al 1 0.00201 0.34181 42. RY*( 8)Al 1 0.00190 0.20152 43. RY*( 9)Al 1 0.00070 0.24255 44. RY*( 1)Al 2 0.02708 0.51182 45. RY*( 2)Al 2 0.02345 0.53641 46. RY*( 3)Al 2 0.02126 0.60821 47. RY*( 4)Al 2 0.00896 0.40635 48. RY*( 5)Al 2 0.00462 0.30297 49. RY*( 6)Al 2 0.00408 0.31958 50. RY*( 7)Al 2 0.00201 0.34181 51. RY*( 8)Al 2 0.00190 0.20152 52. RY*( 9)Al 2 0.00070 0.24255 53. RY*( 1)Cl 3 0.00058 7.81310 54. RY*( 2)Cl 3 0.00016 0.77735 55. RY*( 3)Cl 3 0.00014 0.87234 56. RY*( 4)Cl 3 0.00002 2.01872 57. RY*( 1)Cl 4 0.00058 7.81310 58. RY*( 2)Cl 4 0.00016 0.77735 59. RY*( 3)Cl 4 0.00014 0.87234 60. RY*( 4)Cl 4 0.00002 2.01872 61. RY*( 1)Br 5 0.00014 0.54597 62. RY*( 2)Br 5 0.00007 14.69722 63. RY*( 3)Br 5 0.00007 0.75652 64. RY*( 4)Br 5 0.00003 4.63176 65. RY*( 1)Br 6 0.00014 0.54597 66. RY*( 2)Br 6 0.00007 14.69722 67. RY*( 3)Br 6 0.00007 0.75652 68. RY*( 4)Br 6 0.00003 4.63176 69. RY*( 1)Cl 7 0.00021 6.93696 70. RY*( 2)Cl 7 0.00009 0.73453 71. RY*( 3)Cl 7 0.00007 0.79438 72. RY*( 4)Cl 7 0.00002 2.17886 73. RY*( 1)Cl 8 0.00021 6.93696 74. RY*( 2)Cl 8 0.00009 0.73453 75. RY*( 3)Cl 8 0.00007 0.79438 76. RY*( 4)Cl 8 0.00002 2.17886 77. BD*( 1)Al 1 -Cl 3 0.15034 0.00209 81(g),82(v),78(g),79(g) 37(g),80(g),53(g) 78. BD*( 1)Al 1 -Cl 4 0.15034 0.00209 82(g),81(v),77(g),79(g) 37(g),80(g),57(g) 79. BD*( 1)Al 1 -Br 5 0.07995 0.08554 80. BD*( 1)Al 1 -Cl 8 0.08724 0.11207 81. BD*( 1)Al 2 -Cl 3 0.15034 0.00209 77(g),78(v),82(g),83(g) 46(g),84(g),53(g) 82. BD*( 1)Al 2 -Cl 4 0.15034 0.00209 78(g),77(v),81(g),83(g) 46(g),84(g),57(g) 83. BD*( 1)Al 2 -Br 6 0.07995 0.08554 84. BD*( 1)Al 2 -Cl 7 0.08724 0.11207 ------------------------------- Total Lewis 162.87296 ( 99.3128%) Valence non-Lewis 0.93571 ( 0.5706%) Rydberg non-Lewis 0.19133 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2202. 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 --- -3.8082 -2.6750 0.0013 0.0013 0.0015 3.3913 Low frequencies --- 18.4405 49.7128 77.1071 Diagonal vibrational polarizability: 46.5890841 114.9429096 58.5742793 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 A1 A2 A1 Frequencies -- 18.4405 49.7127 77.1071 Red. masses -- 52.0074 43.2146 42.1219 Frc consts -- 0.0104 0.0629 0.1476 IR Inten -- 0.2556 0.0000 0.0112 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.09 -0.13 0.00 0.00 0.00 -0.13 0.02 2 13 0.00 0.00 -0.09 0.13 0.00 0.00 0.00 0.13 0.02 3 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 -0.14 4 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 -0.14 5 35 0.00 0.41 0.15 0.31 0.00 0.00 0.00 -0.29 -0.05 6 35 0.00 -0.41 0.15 -0.31 0.00 0.00 0.00 0.29 -0.05 7 17 0.00 0.37 0.11 0.61 0.00 0.00 0.00 0.56 0.24 8 17 0.00 -0.37 0.11 -0.61 0.00 0.00 0.00 -0.56 0.24 4 5 6 B2 B1 B2 Frequencies -- 95.7663 100.8881 119.2898 Red. masses -- 42.0549 37.9528 38.3848 Frc consts -- 0.2272 0.2276 0.3218 IR Inten -- 0.0266 2.7931 14.7119 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.14 -0.36 -0.25 0.00 0.00 0.00 -0.28 -0.02 2 13 0.00 -0.14 0.36 -0.25 0.00 0.00 0.00 -0.28 0.02 3 17 0.00 -0.16 0.00 -0.32 0.00 0.54 0.00 -0.30 0.00 4 17 0.00 -0.16 0.00 -0.32 0.00 -0.54 0.00 -0.30 0.00 5 35 0.00 0.29 -0.15 0.21 0.00 0.00 0.00 0.07 0.22 6 35 0.00 0.29 0.15 0.21 0.00 0.00 0.00 0.07 -0.22 7 17 0.00 -0.40 0.24 0.03 0.00 0.00 0.00 0.37 0.37 8 17 0.00 -0.40 -0.24 0.03 0.00 0.00 0.00 0.37 -0.37 7 8 9 B1 A2 A1 Frequencies -- 119.3467 153.6921 156.8915 Red. masses -- 34.2601 30.8971 41.0492 Frc consts -- 0.2875 0.4300 0.5953 IR Inten -- 6.2224 0.0000 8.2871 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 0.00 0.00 0.55 0.00 0.00 0.00 0.06 -0.15 2 13 0.24 0.00 0.00 -0.55 0.00 0.00 0.00 -0.06 -0.15 3 17 0.35 0.00 0.36 0.00 0.35 0.00 0.02 0.00 0.56 4 17 0.35 0.00 -0.36 0.00 -0.35 0.00 -0.02 0.00 0.56 5 35 -0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.21 6 35 -0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 7 17 -0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.03 8 17 -0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.03 10 11 12 A1 A2 B2 Frequencies -- 190.1360 236.4226 269.2695 Red. masses -- 35.0503 31.4718 38.0507 Frc consts -- 0.7466 1.0365 1.6255 IR Inten -- 1.7133 0.0000 44.5692 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 -0.17 -0.47 0.00 0.00 0.00 -0.14 -0.16 2 13 0.00 0.39 -0.17 0.47 0.00 0.00 0.00 -0.14 0.16 3 17 -0.27 0.00 0.14 0.00 0.53 0.00 0.00 0.52 0.00 4 17 0.27 0.00 0.14 0.00 -0.53 0.00 0.00 0.52 0.00 5 35 0.00 -0.02 0.18 -0.02 0.00 0.00 0.00 -0.10 0.18 6 35 0.00 0.02 0.18 0.02 0.00 0.00 0.00 -0.10 -0.18 7 17 0.00 0.12 -0.42 0.05 0.00 0.00 0.00 -0.19 0.32 8 17 0.00 -0.12 -0.42 -0.05 0.00 0.00 0.00 -0.19 -0.32 13 14 15 A1 B1 B2 Frequencies -- 296.5570 388.4295 413.1071 Red. masses -- 36.4136 29.3010 30.5166 Frc consts -- 1.8868 2.6047 3.0684 IR Inten -- 1.6476 153.8868 437.0132 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.01 -0.12 0.60 0.00 0.00 0.00 0.61 -0.20 2 13 0.00 -0.01 -0.12 0.60 0.00 0.00 0.00 0.61 0.20 3 17 0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.19 0.00 4 17 -0.63 0.00 0.03 -0.38 0.00 0.00 0.00 -0.19 0.00 5 35 0.00 -0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 0.13 6 35 0.00 0.07 0.12 -0.02 0.00 0.00 0.00 -0.08 -0.13 7 17 0.00 0.14 -0.21 -0.05 0.00 0.00 0.00 -0.10 0.15 8 17 0.00 -0.14 -0.21 -0.05 0.00 0.00 0.00 -0.10 -0.15 16 17 18 A1 B2 A1 Frequencies -- 456.8747 568.7860 580.7951 Red. masses -- 29.7230 29.4212 29.2909 Frc consts -- 3.6554 5.6080 5.8214 IR Inten -- 28.6633 19.0786 297.8556 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.62 -0.22 0.00 0.12 0.60 0.00 0.15 0.60 2 13 0.00 -0.62 -0.22 0.00 0.12 -0.60 0.00 -0.15 0.60 3 17 -0.17 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.02 4 17 0.17 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 -0.02 5 35 0.00 -0.07 0.12 0.00 0.03 -0.06 0.00 0.03 -0.06 6 35 0.00 0.07 0.12 0.00 0.03 0.06 0.00 -0.03 -0.06 7 17 0.00 0.09 -0.11 0.00 -0.16 0.31 0.00 0.15 -0.30 8 17 0.00 -0.09 -0.11 0.00 -0.16 -0.31 0.00 -0.15 -0.30 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 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 -- 3372.947197366.462519427.03944 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02568 0.01176 0.00919 Rotational constants (GHZ): 0.53506 0.24499 0.19144 Zero-point vibrational energy 25668.9 (Joules/Mol) 6.13502 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.53 71.53 110.94 137.79 145.16 (Kelvin) 171.63 171.71 221.13 225.73 273.56 340.16 387.42 426.68 558.86 594.37 657.34 818.36 835.63 Zero-point correction= 0.009777 (Hartree/Particle) Thermal correction to Energy= 0.022459 Thermal correction to Enthalpy= 0.023403 Thermal correction to Gibbs Free Energy= -0.033938 Sum of electronic and zero-point Energies= -571.428124 Sum of electronic and thermal Energies= -571.415442 Sum of electronic and thermal Enthalpies= -571.414498 Sum of electronic and thermal Free Energies= -571.471839 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.093 36.953 120.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.438 Vibrational 12.316 30.991 44.780 Vibration 1 0.593 1.986 6.795 Vibration 2 0.595 1.978 4.829 Vibration 3 0.599 1.964 3.963 Vibration 4 0.603 1.952 3.539 Vibration 5 0.604 1.948 3.437 Vibration 6 0.609 1.933 3.112 Vibration 7 0.609 1.933 3.111 Vibration 8 0.619 1.899 2.626 Vibration 9 0.621 1.895 2.587 Vibration 10 0.633 1.853 2.227 Vibration 11 0.655 1.785 1.830 Vibration 12 0.674 1.730 1.601 Vibration 13 0.690 1.680 1.436 Vibration 14 0.757 1.495 1.006 Vibration 15 0.777 1.442 0.916 Vibration 16 0.815 1.346 0.775 Vibration 17 0.925 1.099 0.507 Vibration 18 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.407681D+16 15.610320 35.944090 Total V=0 0.128032D+21 20.107319 46.298813 Vib (Bot) 0.574135D+01 0.759014 1.747694 Vib (Bot) 1 0.112338D+02 1.050526 2.418926 Vib (Bot) 2 0.415847D+01 0.618933 1.425146 Vib (Bot) 3 0.267205D+01 0.426845 0.982847 Vib (Bot) 4 0.214472D+01 0.331371 0.763010 Vib (Bot) 5 0.203386D+01 0.308321 0.709936 Vib (Bot) 6 0.171340D+01 0.233859 0.538479 Vib (Bot) 7 0.171256D+01 0.233646 0.537989 Vib (Bot) 8 0.131790D+01 0.119882 0.276038 Vib (Bot) 9 0.128979D+01 0.110519 0.254480 Vib (Bot) 10 0.105256D+01 0.022249 0.051230 Vib (Bot) 11 0.830709D+00 -0.080551 -0.185475 Vib (Bot) 12 0.717992D+00 -0.143880 -0.331296 Vib (Bot) 13 0.642520D+00 -0.192114 -0.442358 Vib (Bot) 14 0.462716D+00 -0.334685 -0.770641 Vib (Bot) 15 0.427274D+00 -0.369293 -0.850329 Vib (Bot) 16 0.373247D+00 -0.428004 -0.985516 Vib (Bot) 17 0.270910D+00 -0.567175 -1.305968 Vib (Bot) 18 0.262159D+00 -0.581435 -1.338803 Vib (V=0) 0.180307D+06 5.256013 12.102417 Vib (V=0) 1 0.117449D+02 1.069849 2.463419 Vib (V=0) 2 0.468842D+01 0.671026 1.545095 Vib (V=0) 3 0.321843D+01 0.507644 1.168894 Vib (V=0) 4 0.270223D+01 0.431723 0.994079 Vib (V=0) 5 0.259442D+01 0.414040 0.953363 Vib (V=0) 6 0.228486D+01 0.358860 0.826306 Vib (V=0) 7 0.228406D+01 0.358707 0.825953 Vib (V=0) 8 0.190956D+01 0.280933 0.646872 Vib (V=0) 9 0.188331D+01 0.274923 0.633033 Vib (V=0) 10 0.166529D+01 0.221489 0.509997 Vib (V=0) 11 0.146958D+01 0.167192 0.384974 Vib (V=0) 12 0.137494D+01 0.138282 0.318407 Vib (V=0) 13 0.131414D+01 0.118643 0.273186 Vib (V=0) 14 0.118125D+01 0.072343 0.166576 Vib (V=0) 15 0.115770D+01 0.063594 0.146431 Vib (V=0) 16 0.112395D+01 0.050747 0.116849 Vib (V=0) 17 0.106868D+01 0.028846 0.066420 Vib (V=0) 18 0.106456D+01 0.027170 0.062561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.273929D+07 6.437638 14.823210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000267284 0.000356304 2 13 0.000000000 -0.000267284 0.000356304 3 17 -0.000072004 0.000000000 -0.000028971 4 17 0.000072004 0.000000000 -0.000028971 5 35 0.000000000 -0.000020882 0.000020276 6 35 0.000000000 0.000020882 0.000020276 7 17 0.000000000 0.000166771 -0.000347608 8 17 0.000000000 -0.000166771 -0.000347608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356304 RMS 0.000171734 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 --- 0.00068 0.00462 0.01067 0.01583 0.01622 Eigenvalues --- 0.01868 0.02233 0.02825 0.03786 0.05236 Eigenvalues --- 0.06824 0.10832 0.12678 0.16749 0.22776 Eigenvalues --- 0.26712 0.37554 0.38492 Angle between quadratic step and forces= 50.69 degrees. ClnCor: largest displacement from symmetrization is 3.71D-11 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.82D-29 for atom 3. TrRot= 0.000000 0.000000 0.000093 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 3.15784 0.00027 0.00000 0.00080 0.00080 3.15864 Z1 0.85684 0.00036 0.00000 0.00102 0.00111 0.85795 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.15784 -0.00027 0.00000 -0.00080 -0.00080 -3.15864 Z2 0.85684 0.00036 0.00000 0.00102 0.00111 0.85795 X3 -3.06307 -0.00007 0.00000 -0.00032 -0.00032 -3.06339 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.83879 -0.00003 0.00000 0.00040 0.00049 0.83928 X4 3.06307 0.00007 0.00000 0.00032 0.00032 3.06339 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.83879 -0.00003 0.00000 0.00040 0.00049 0.83928 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 5.29530 -0.00002 0.00000 -0.00115 -0.00115 5.29415 Z5 -2.85576 0.00002 0.00000 0.00002 0.00011 -2.85565 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.29530 0.00002 0.00000 0.00115 0.00115 -5.29415 Z6 -2.85576 0.00002 0.00000 0.00002 0.00011 -2.85565 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -4.99706 0.00017 0.00000 -0.00113 -0.00113 -4.99819 Z7 4.38549 -0.00035 0.00000 -0.00181 -0.00172 4.38377 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.99706 -0.00017 0.00000 0.00113 0.00113 4.99819 Z8 4.38549 -0.00035 0.00000 -0.00181 -0.00172 4.38377 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-1.055062D-06 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|Al,0.,1.671057,0.453419|Al,0.,- 1.671057,0.453419|Cl,-1.620909,0.,0.443868|Cl,1.620909,0.,0.443868|Br, 0.,2.802152,-1.511203|Br,0.,-2.802152,-1.511203|Cl,0.,-2.644331,2.3207 |Cl,0.,2.644331,2.3207||Version=EM64W-G09RevD.01|State=1-A1|HF=-571.43 79006|RMSD=5.053e-009|RMSF=1.717e-004|ZeroPoint=0.0097768|Thermal=0.02 24588|Dipole=0.,0.,-0.2531728|DipoleDeriv=1.3257644,0.,0.,0.,2.3486046 ,-0.0642993,0.,-0.0770069,1.9489052,1.3257644,0.,0.,0.,2.3486046,0.064 2993,0.,0.0770069,1.9489052,-0.7004419,0.,0.022462,0.,-1.2257721,0.,0. 0094264,0.,-0.3966155,-0.7004419,0.,-0.022462,0.,-1.2257721,0.,-0.0094 264,0.,-0.3966155,-0.2815589,0.,0.,0.,-0.5331669,0.2094358,0.,0.304611 2,-0.7136703,-0.2815589,0.,0.,0.,-0.5331669,-0.2094358,0.,-0.3046112,- 0.7136703,-0.3437636,0.,0.,0.,-0.5896656,0.1886988,0.,0.2645361,-0.838 6194,-0.3437636,0.,0.,0.,-0.5896656,-0.1886988,0.,-0.2645361,-0.838619 4|Polar=66.9074832,0.,109.1036698,0.,0.,109.6096055|PG=C02V [SGV(Al2Br 2Cl2),SGV'(Cl2)]|NImag=0||0.06887354,0.,0.14842429,0.,0.00743938,0.242 81380,0.03445119,0.,0.,0.06887354,0.,-0.02304472,0.00050807,0.,0.14842 429,0.,-0.00050807,0.00656726,0.,-0.00743938,0.24281380,-0.03923713,-0 .02243430,-0.00025041,-0.03923713,0.02243430,-0.00025041,0.09517770,-0 .01041713,-0.02687084,-0.00018316,0.01041713,-0.02687084,0.00018316,0. ,0.06226341,0.00030638,0.00043522,-0.00999365,0.00030638,-0.00043522,- 0.00999365,0.00031650,0.,0.01632917,-0.03923713,0.02243430,0.00025041, -0.03923713,-0.02243430,0.00025041,-0.02056308,0.,-0.00017175,0.095177 70,0.01041713,-0.02687084,-0.00018316,-0.01041713,-0.02687084,0.000183 16,0.,0.00818688,0.,0.,0.06226341,-0.00030638,0.00043522,-0.00999365,- 0.00030638,-0.00043522,-0.00999365,0.00017175,0.,0.00405717,-0.0003165 0,0.,0.01632917,-0.00782545,0.,0.,-0.00379323,0.,0.,0.00088985,-0.0047 3626,0.00243519,0.00088985,0.00473626,-0.00243519,0.00643238,0.,-0.037 53809,0.05166692,0.,0.00294774,0.00002014,-0.00171697,-0.00423273,0.00 363974,0.00171697,-0.00423273,0.00363974,0.,0.04211695,0.,0.05024711,- 0.10026532,0.,-0.00261778,-0.00134110,0.00033135,0.00335143,-0.0001260 2,-0.00033135,0.00335143,-0.00012602,0.,-0.05747221,0.10737142,-0.0037 9323,0.,0.,-0.00782545,0.,0.,0.00088985,0.00473626,0.00243519,0.000889 85,-0.00473626,-0.00243519,0.00040095,0.,0.,0.00643238,0.,0.00294774,- 0.00002014,0.,-0.03753809,-0.05166692,0.00171697,-0.00423273,-0.003639 74,-0.00171697,-0.00423273,-0.00363974,0.,-0.00053683,0.00043593,0.,0. 04211695,0.,0.00261778,-0.00134110,0.,-0.05024711,-0.10026532,0.000331 35,-0.00335143,-0.00012602,-0.00033135,-0.00335143,-0.00012602,0.,-0.0 0043593,0.00079873,0.,0.05747221,0.10737142,-0.00426977,0.,0.,-0.00896 202,0.,0.,0.00103997,0.00504015,-0.00281394,0.00103997,-0.00504015,0.0 0281394,0.00053584,0.,0.,0.00246982,0.,0.,0.00763218,0.,0.00314812,-0. 00028779,0.,-0.04019568,0.05894011,0.00183766,-0.00412157,0.00405718,- 0.00183766,-0.00412157,0.00405718,0.,-0.00057742,0.00054175,0.,0.00205 311,-0.00216235,0.,0.04445789,0.,-0.00251479,-0.00154078,0.,0.05815185 ,-0.12624655,-0.00032507,0.00333753,-0.00007349,0.00032507,0.00333753, -0.00007349,0.,0.00047569,-0.00007425,0.,0.00153409,-0.00623744,0.,-0. 06473399,0.13327679,-0.00896202,0.,0.,-0.00426977,0.,0.,0.00103997,-0. 00504015,-0.00281394,0.00103997,0.00504015,0.00281394,0.00246982,0.,0. ,0.00053584,0.,0.,0.00051403,0.,0.,0.00763218,0.,-0.04019568,-0.058940 11,0.,0.00314812,0.00028779,-0.00183766,-0.00412157,-0.00405718,0.0018 3766,-0.00412157,-0.00405718,0.,0.00205311,0.00216235,0.,-0.00057742,- 0.00054175,0.,-0.00064288,0.00041209,0.,0.04445789,0.,-0.05815185,-0.1 2624655,0.,0.00251479,-0.00154078,-0.00032507,-0.00333753,-0.00007349, 0.00032507,-0.00333753,-0.00007349,0.,-0.00153409,-0.00623744,0.,-0.00 047569,-0.00007425,0.,-0.00041209,0.00096921,0.,0.06473399,0.13327679| |0.,-0.00026728,-0.00035630,0.,0.00026728,-0.00035630,0.00007200,0.,0. 00002897,-0.00007200,0.,0.00002897,0.,0.00002088,-0.00002028,0.,-0.000 02088,-0.00002028,0.,-0.00016677,0.00034761,0.,0.00016677,0.00034761|| |@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 13:39:23 2019.