Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=H:\2nd Year lab\Project\BRIDGE_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read, ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- bridge freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73381 0. 0. Al 1.73381 0. 0. Br 0. 0. 1.78642 Br 0. 0. -1.78642 Cl 2.75251 1.82896 0. Cl 2.75251 -1.82896 0. Cl -2.75251 1.82896 0. Cl -2.75251 -1.82896 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733810 0.000000 0.000000 2 13 0 1.733810 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786420 4 35 0 0.000000 0.000000 -1.786420 5 17 0 2.752511 1.828957 0.000000 6 17 0 2.752511 -1.828957 0.000000 7 17 0 -2.752511 1.828957 0.000000 8 17 0 -2.752511 -1.828957 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467620 0.000000 3 Br 2.489456 2.489456 0.000000 4 Br 2.489456 2.489456 3.572840 0.000000 5 Cl 4.844808 2.093522 3.756687 3.756687 0.000000 6 Cl 4.844808 2.093522 3.756687 3.756687 3.657914 7 Cl 2.093522 4.844808 3.756687 3.756687 5.505022 8 Cl 2.093522 4.844808 3.756687 3.756687 6.609508 6 7 8 6 Cl 0.000000 7 Cl 6.609508 0.000000 8 Cl 5.505022 3.657914 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733810 0.000000 0.000000 2 13 0 1.733810 0.000000 0.000000 3 35 0 0.000000 0.000000 1.786420 4 35 0 0.000000 0.000000 -1.786420 5 17 0 2.752511 1.828957 0.000000 6 17 0 2.752511 -1.828957 0.000000 7 17 0 -2.752511 1.828957 0.000000 8 17 0 -2.752511 -1.828957 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201521 0.2990667 0.2928609 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9812959952 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2G) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B1G) (B2U) (AG) (B3U) (AG) (B3G) (AU) (B3U) (B3G) (B1U) (AG) (AU) (B2U) (B2G) (B1G) (AG) (B1U) (B2G) (B3U) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630794 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.10D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.84D-12 5.85D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-14 4.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53736-101.53736-101.53735-101.53735 -56.15908 Alpha occ. eigenvalues -- -56.15908 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23078 -7.23076 -7.23076 -7.22607 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22604 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22587 -7.22586 -4.24816 -4.24816 -2.80227 Alpha occ. eigenvalues -- -2.80227 -2.80144 -2.80144 -2.79927 -2.79926 Alpha occ. eigenvalues -- -0.85442 -0.84201 -0.83148 -0.83135 -0.83024 Alpha occ. eigenvalues -- -0.82356 -0.49395 -0.48448 -0.43057 -0.42574 Alpha occ. eigenvalues -- -0.41811 -0.40560 -0.40316 -0.38048 -0.37060 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34690 -0.34240 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06870 -0.06248 -0.03022 0.01469 0.01667 Alpha virt. eigenvalues -- 0.02754 0.02924 0.04713 0.08944 0.11974 Alpha virt. eigenvalues -- 0.13532 0.14950 0.16252 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21433 0.32021 0.32840 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41243 0.43203 Alpha virt. eigenvalues -- 0.43429 0.43576 0.45087 0.45510 0.46123 Alpha virt. eigenvalues -- 0.48465 0.50129 0.50684 0.53933 0.55137 Alpha virt. eigenvalues -- 0.55990 0.57299 0.59705 0.60592 0.61064 Alpha virt. eigenvalues -- 0.61893 0.62568 0.62892 0.64002 0.67437 Alpha virt. eigenvalues -- 0.68129 0.68421 0.79569 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85302 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86534 0.89335 0.90276 0.91710 0.92669 Alpha virt. eigenvalues -- 0.94962 0.95379 0.98982 1.01978 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27160 1.27688 19.05564 19.81311 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53736-101.53736-101.53735-101.53735 -56.15908 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 -0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00000 0.00000 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00021 -0.00010 0.00000 -0.00300 7 3PX 0.00000 -0.00024 0.00028 0.00000 0.00013 8 3PY 0.00024 0.00000 0.00000 -0.00024 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00333 -0.00137 0.00000 0.00046 11 4PX 0.00000 0.00050 0.00045 0.00000 0.00020 12 4PY 0.00173 0.00000 0.00000 -0.00092 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00004 0.00004 0.00000 0.00025 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00001 0.00001 0.00000 0.00013 18 5D-2 -0.00003 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 20 2S 0.00000 0.00005 -0.00003 0.00000 0.00774 21 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 22 2PY -0.00002 0.00000 0.00000 -0.00002 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00021 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0.00000 0.00000 66 5D 0 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 67 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+2 0.00000 -0.00003 -0.00004 0.00001 -0.00009 70 5D-2 0.00003 0.00003 0.00002 0.00002 0.00015 71 6 Cl 1S -0.49823 0.49823 0.49824 -0.49824 0.00000 72 2S -0.00635 0.00634 0.00635 -0.00636 -0.00004 73 2PX 0.00003 -0.00002 -0.00001 0.00003 0.00003 74 2PY -0.00003 0.00003 0.00003 -0.00003 -0.00003 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00267 -0.00265 -0.00253 0.00248 -0.00015 77 3PX -0.00010 0.00008 0.00004 -0.00010 -0.00010 78 3PY 0.00008 -0.00012 -0.00012 0.00007 0.00009 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4S -0.00258 0.00251 0.00216 -0.00203 0.00067 81 4PX 0.00042 -0.00036 -0.00014 0.00035 -0.00016 82 4PY -0.00032 0.00056 0.00052 -0.00025 0.00048 83 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D 0 0.00001 -0.00002 -0.00002 0.00002 -0.00010 85 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 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110 2PY 0.00000 0.00000 0.00000 0.00000 2.10137 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00105 -0.16614 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.10504 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.09464 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00271 -0.07786 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01455 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01131 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.11794 112 3S 0.00000 1.15328 113 3PX 0.00000 0.00000 0.97419 114 3PY 0.00000 0.00000 0.00000 0.88663 115 3PZ -0.10928 0.00000 0.00000 0.00000 1.00566 116 4S 0.00000 0.40530 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.29205 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.22311 0.00000 119 4PZ -0.01626 0.00000 0.00000 0.00000 0.33348 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24136 117 4PX 0.00000 0.23126 118 4PY 0.00000 0.00000 0.15188 119 4PZ 0.00000 0.00000 0.00000 0.28573 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00032 122 5D-1 0.00000 0.00089 123 5D+2 0.00000 0.00000 0.00136 124 5D-2 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83023 7 3PX 0.42102 8 3PY 0.51067 9 3PZ 0.34417 10 4S -0.02756 11 4PX 0.05897 12 4PY 0.03879 13 4PZ 0.04675 14 5D 0 0.03803 15 5D+1 0.07199 16 5D-1 0.04862 17 5D+2 0.08347 18 5D-2 0.08568 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83023 25 3PX 0.42102 26 3PY 0.51067 27 3PZ 0.34417 28 4S -0.02756 29 4PX 0.05897 30 4PY 0.03879 31 4PZ 0.04675 32 5D 0 0.03803 33 5D+1 0.07199 34 5D-1 0.04862 35 5D+2 0.08347 36 5D-2 0.08568 37 3 Br 1S 0.48297 38 2S 1.48987 39 3PX 0.88738 40 3PY 1.01214 41 3PZ 0.90878 42 4PX 0.69410 43 4PY 0.90884 44 4PZ 0.74000 45 4 Br 1S 0.48297 46 2S 1.48987 47 3PX 0.88738 48 3PY 1.01214 49 3PZ 0.90878 50 4PX 0.69410 51 4PY 0.90884 52 4PZ 0.74000 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99115 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40972 59 3PX 1.22965 60 3PY 1.15299 61 3PZ 1.25936 62 4S 0.52435 63 4PX 0.55403 64 4PY 0.43499 65 4PZ 0.63697 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00159 69 5D+2 0.00299 70 5D-2 0.00451 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99115 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40972 77 3PX 1.22965 78 3PY 1.15299 79 3PZ 1.25936 80 4S 0.52435 81 4PX 0.55403 82 4PY 0.43499 83 4PZ 0.63697 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00159 87 5D+2 0.00299 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99115 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40972 95 3PX 1.22965 96 3PY 1.15299 97 3PZ 1.25936 98 4S 0.52435 99 4PX 0.55403 100 4PY 0.43499 101 4PZ 0.63697 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00159 105 5D+2 0.00299 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99115 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40972 113 3PX 1.22965 114 3PY 1.15299 115 3PZ 1.25936 116 4S 0.52435 117 4PX 0.55403 118 4PY 0.43499 119 4PZ 0.63697 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00159 123 5D+2 0.00299 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303350 -0.036882 0.213325 0.213325 -0.004216 -0.004216 2 Al -0.036882 11.303350 0.213325 0.213325 0.412289 0.412289 3 Br 0.213325 0.213325 6.816037 -0.047361 -0.017813 -0.017813 4 Br 0.213325 0.213325 -0.047361 6.816037 -0.017813 -0.017813 5 Cl -0.004216 0.412289 -0.017813 -0.017813 16.828130 -0.017289 6 Cl -0.004216 0.412289 -0.017813 -0.017813 -0.017289 16.828130 7 Cl 0.412289 -0.004216 -0.017813 -0.017813 0.000047 -0.000001 8 Cl 0.412289 -0.004216 -0.017813 -0.017813 -0.000001 0.000047 7 8 1 Al 0.412289 0.412289 2 Al -0.004216 -0.004216 3 Br -0.017813 -0.017813 4 Br -0.017813 -0.017813 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828130 -0.017289 8 Cl -0.017289 16.828130 Mulliken charges: 1 1 Al 0.490738 2 Al 0.490738 3 Br -0.124072 4 Br -0.124072 5 Cl -0.183333 6 Cl -0.183333 7 Cl -0.183333 8 Cl -0.183333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490738 2 Al 0.490738 3 Br -0.124072 4 Br -0.124072 5 Cl -0.183333 6 Cl -0.183333 7 Cl -0.183333 8 Cl -0.183333 APT charges: 1 1 Al 1.848168 2 Al 1.848168 3 Br -0.672069 4 Br -0.672069 5 Cl -0.588050 6 Cl -0.588050 7 Cl -0.588050 8 Cl -0.588050 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848168 2 Al 1.848168 3 Br -0.672069 4 Br -0.672069 5 Cl -0.588050 6 Cl -0.588050 7 Cl -0.588050 8 Cl -0.588050 Electronic spatial extent (au): = 3339.0938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7004 YY= -114.1700 ZZ= -104.1904 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3468 YY= -2.8164 ZZ= 7.1632 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= -2991.8572 YYYY= -1155.1393 ZZZZ= -708.4999 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.3281 XXZZ= -580.3925 YYZZ= -317.4830 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499812959952D+02 E-N=-7.084636637654D+03 KE= 2.329845571969D+03 Symmetry AG KE= 6.165029907274D+02 Symmetry B1G KE= 4.348495222959D+02 Symmetry B2G KE= 6.651081754477D+01 Symmetry B3G KE= 4.698314264929D+01 Symmetry AU KE= 4.561553946191D+01 Symmetry B1U KE= 6.739556045137D+01 Symmetry B2U KE= 4.361649752146D+02 Symmetry B3U KE= 6.158230236242D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537363 137.059458 2 (B3U)--O -101.537358 137.060154 3 (AG)--O -101.537349 137.061526 4 (B2U)--O -101.537347 137.061846 5 (AG)--O -56.159081 79.223572 6 (B3U)--O -56.159076 79.224094 7 (B1G)--O -9.471149 21.702459 8 (B3U)--O -9.471129 21.704662 9 (AG)--O -9.471103 21.708182 10 (B2U)--O -9.471101 21.708683 11 (B2U)--O -7.230784 20.533612 12 (B1G)--O -7.230781 20.533990 13 (B3U)--O -7.230762 20.536789 14 (AG)--O -7.230761 20.537089 15 (B2G)--O -7.226075 20.544120 16 (B1U)--O -7.226070 20.545025 17 (B3G)--O -7.226049 20.548593 18 (AU)--O -7.226044 20.549279 19 (B3U)--O -7.225887 20.541849 20 (AG)--O -7.225868 20.545285 21 (B2U)--O -7.225865 20.545772 22 (B1G)--O -7.225858 20.546889 23 (AG)--O -4.248163 10.837582 24 (B3U)--O -4.248159 10.838495 25 (B1U)--O -2.802268 9.814959 26 (B2G)--O -2.802267 9.815659 27 (B3U)--O -2.801439 9.807252 28 (AG)--O -2.801437 9.807364 29 (B1G)--O -2.799267 9.803334 30 (B2U)--O -2.799257 9.804506 31 (AG)--O -0.854416 1.560874 32 (B3U)--O -0.842012 2.989433 33 (B2U)--O -0.831475 3.117396 34 (B1G)--O -0.831349 3.119781 35 (AG)--O -0.830245 1.914080 36 (B1U)--O -0.823564 0.484330 37 (B3U)--O -0.493951 1.509445 38 (AG)--O -0.484482 1.326638 39 (B2G)--O -0.430566 0.845228 40 (AG)--O -0.425741 1.625869 41 (B2U)--O -0.418114 1.816650 42 (B1G)--O -0.405598 2.324930 43 (B3U)--O -0.403160 1.619434 44 (B1U)--O -0.380479 1.065086 45 (B3G)--O -0.370598 1.104621 46 (B2U)--O -0.369159 1.419080 47 (AG)--O -0.358346 2.103433 48 (B1U)--O -0.356606 1.788381 49 (B3U)--O -0.354711 2.079905 50 (AU)--O -0.349427 2.258490 51 (B2G)--O -0.346903 2.050402 52 (B1G)--O -0.342402 2.333919 53 (B3G)--O -0.337885 1.838357 54 (B2U)--O -0.335003 2.074943 55 (AG)--V -0.068701 1.796432 56 (B3U)--V -0.062480 2.029706 57 (B1U)--V -0.030224 1.267137 58 (B3U)--V 0.014687 1.223813 59 (AG)--V 0.016675 1.195629 60 (B2G)--V 0.027537 1.406984 61 (B2U)--V 0.029236 1.020222 62 (B1G)--V 0.047127 1.171122 63 (AG)--V 0.089441 1.056695 64 (B2G)--V 0.119736 0.917203 65 (B3U)--V 0.135322 1.419757 66 (B1U)--V 0.149504 1.063081 67 (B2U)--V 0.162515 1.587648 68 (AG)--V 0.179303 1.404723 69 (B1G)--V 0.181876 1.570828 70 (B3U)--V 0.214333 1.032218 71 (AG)--V 0.320215 1.371125 72 (B1G)--V 0.328395 1.617295 73 (B2U)--V 0.329728 1.722346 74 (AG)--V 0.338016 1.750428 75 (B3G)--V 0.340298 1.718051 76 (B3U)--V 0.341160 1.699424 77 (AU)--V 0.347801 1.665591 78 (B3U)--V 0.412429 1.499627 79 (B2G)--V 0.432030 1.395606 80 (B1U)--V 0.434287 1.593121 81 (B3G)--V 0.435758 1.823334 82 (AG)--V 0.450873 1.562860 83 (AU)--V 0.455101 2.429584 84 (B2U)--V 0.461234 2.318069 85 (B1G)--V 0.484651 2.624858 86 (AG)--V 0.501285 2.452310 87 (B1U)--V 0.506839 1.998389 88 (B3U)--V 0.539328 1.920245 89 (B2G)--V 0.551371 2.525300 90 (B3G)--V 0.559902 1.819766 91 (B2U)--V 0.572991 2.114840 92 (B3U)--V 0.597049 2.680537 93 (AG)--V 0.605921 2.533005 94 (B1G)--V 0.610643 2.892274 95 (B2U)--V 0.618930 3.329398 96 (B2G)--V 0.625676 1.476074 97 (B1U)--V 0.628917 1.895403 98 (B3U)--V 0.640019 2.655702 99 (B2U)--V 0.674365 2.083659 100 (AG)--V 0.681288 2.773359 101 (B1G)--V 0.684214 3.131281 102 (B3U)--V 0.795695 2.267744 103 (AU)--V 0.849455 2.625239 104 (B2U)--V 0.850017 2.628184 105 (B3G)--V 0.850788 2.622902 106 (B1G)--V 0.852189 2.628862 107 (B2G)--V 0.853024 2.627891 108 (B1U)--V 0.854037 2.627598 109 (AG)--V 0.855596 2.634146 110 (B3U)--V 0.865338 2.635062 111 (B2U)--V 0.893354 2.728958 112 (B1G)--V 0.902763 2.790227 113 (B1U)--V 0.917103 2.675250 114 (B2G)--V 0.926686 2.686230 115 (AU)--V 0.949618 2.646638 116 (B3G)--V 0.953795 2.639055 117 (AG)--V 0.989820 2.754166 118 (B3U)--V 1.019785 2.723053 119 (AG)--V 1.204653 3.084606 120 (B3U)--V 1.212577 3.096265 121 (B1G)--V 1.271601 3.219470 122 (B2U)--V 1.276883 3.209914 123 (B1U)--V 19.055644 4.371940 124 (AG)--V 19.813113 4.448644 Total kinetic energy from orbitals= 2.329845571969D+03 Exact polarizability: 125.383 0.000 105.392 0.000 0.000 90.430 Approx polarizability: 155.117 0.000 148.838 0.000 0.000 133.294 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: bridge freq Storage needed: 46708 in NPA, 61958 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.58464 2 Al 1 S Cor( 2S) 1.99963 -4.78835 3 Al 1 S Val( 3S) 0.63829 -0.23640 4 Al 1 S Ryd( 4S) 0.00157 0.19027 5 Al 1 px Cor( 2p) 1.99994 -2.79875 6 Al 1 px Val( 3p) 0.33045 -0.04496 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79518 9 Al 1 py Val( 3p) 0.33157 -0.03523 10 Al 1 py Ryd( 4p) 0.00782 0.17622 11 Al 1 pz Cor( 2p) 1.99994 -2.80052 12 Al 1 pz Val( 3p) 0.32318 -0.05255 13 Al 1 pz Ryd( 4p) 0.00532 0.18555 14 Al 1 dxy Ryd( 3d) 0.01346 0.63588 15 Al 1 dxz Ryd( 3d) 0.01188 0.54360 16 Al 1 dyz Ryd( 3d) 0.00952 0.45206 17 Al 1 dx2y2 Ryd( 3d) 0.01491 0.53633 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51752 19 Al 2 S Cor( 1S) 2.00000 -55.58464 20 Al 2 S Cor( 2S) 1.99963 -4.78835 21 Al 2 S Val( 3S) 0.63829 -0.23640 22 Al 2 S Ryd( 4S) 0.00157 0.19027 23 Al 2 px Cor( 2p) 1.99994 -2.79875 24 Al 2 px Val( 3p) 0.33045 -0.04496 25 Al 2 px Ryd( 4p) 0.00487 0.21853 26 Al 2 py Cor( 2p) 1.99997 -2.79518 27 Al 2 py Val( 3p) 0.33157 -0.03523 28 Al 2 py Ryd( 4p) 0.00782 0.17622 29 Al 2 pz Cor( 2p) 1.99994 -2.80052 30 Al 2 pz Val( 3p) 0.32318 -0.05255 31 Al 2 pz Ryd( 4p) 0.00532 0.18555 32 Al 2 dxy Ryd( 3d) 0.01346 0.63588 33 Al 2 dxz Ryd( 3d) 0.01188 0.54360 34 Al 2 dyz Ryd( 3d) 0.00952 0.45206 35 Al 2 dx2y2 Ryd( 3d) 0.01491 0.53633 36 Al 2 dz2 Ryd( 3d) 0.00524 0.51752 37 Br 3 S Val( 4S) 1.86915 -0.75352 38 Br 3 S Ryd( 5S) 0.00016 19.06320 39 Br 3 px Val( 4p) 1.71276 -0.36802 40 Br 3 px Ryd( 5p) 0.00009 0.65747 41 Br 3 py Val( 4p) 1.94914 -0.35541 42 Br 3 py Ryd( 5p) 0.00014 0.54973 43 Br 3 pz Val( 4p) 1.79465 -0.37432 44 Br 3 pz Ryd( 5p) 0.00024 0.60004 45 Br 4 S Val( 4S) 1.86915 -0.75352 46 Br 4 S Ryd( 5S) 0.00016 19.06320 47 Br 4 px Val( 4p) 1.71276 -0.36802 48 Br 4 px Ryd( 5p) 0.00009 0.65747 49 Br 4 py Val( 4p) 1.94914 -0.35541 50 Br 4 py Ryd( 5p) 0.00014 0.54973 51 Br 4 pz Val( 4p) 1.79465 -0.37432 52 Br 4 pz Ryd( 5p) 0.00024 0.60004 53 Cl 5 S Cor( 1S) 2.00000 -100.78217 54 Cl 5 S Cor( 2S) 1.99977 -9.87009 55 Cl 5 S Val( 3S) 1.88504 -1.10054 56 Cl 5 S Ryd( 4S) 0.00043 0.65666 57 Cl 5 px Cor( 2p) 1.99997 -7.22322 58 Cl 5 px Val( 3p) 1.88012 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55109 60 Cl 5 py Cor( 2p) 1.99995 -7.22541 61 Cl 5 py Val( 3p) 1.79013 -0.36883 62 Cl 5 py Ryd( 4p) 0.00118 0.49525 63 Cl 5 pz Cor( 2p) 1.99999 -7.22228 64 Cl 5 pz Val( 3p) 1.92216 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50598 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94162 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85417 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86383 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89920 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89001 71 Cl 6 S Cor( 1S) 2.00000 -100.78217 72 Cl 6 S Cor( 2S) 1.99977 -9.87009 73 Cl 6 S Val( 3S) 1.88504 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65666 75 Cl 6 px Cor( 2p) 1.99997 -7.22322 76 Cl 6 px Val( 3p) 1.88012 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55109 78 Cl 6 py Cor( 2p) 1.99995 -7.22541 79 Cl 6 py Val( 3p) 1.79013 -0.36883 80 Cl 6 py Ryd( 4p) 0.00118 0.49525 81 Cl 6 pz Cor( 2p) 1.99999 -7.22228 82 Cl 6 pz Val( 3p) 1.92216 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50598 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94162 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85417 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86383 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89920 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89001 89 Cl 7 S Cor( 1S) 2.00000 -100.78217 90 Cl 7 S Cor( 2S) 1.99977 -9.87009 91 Cl 7 S Val( 3S) 1.88504 -1.10054 92 Cl 7 S Ryd( 4S) 0.00043 0.65666 93 Cl 7 px Cor( 2p) 1.99997 -7.22322 94 Cl 7 px Val( 3p) 1.88012 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55109 96 Cl 7 py Cor( 2p) 1.99995 -7.22541 97 Cl 7 py Val( 3p) 1.79013 -0.36883 98 Cl 7 py Ryd( 4p) 0.00118 0.49525 99 Cl 7 pz Cor( 2p) 1.99999 -7.22228 100 Cl 7 pz Val( 3p) 1.92216 -0.34249 101 Cl 7 pz Ryd( 4p) 0.00044 0.50598 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94162 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85417 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86383 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89920 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89001 107 Cl 8 S Cor( 1S) 2.00000 -100.78217 108 Cl 8 S Cor( 2S) 1.99977 -9.87009 109 Cl 8 S Val( 3S) 1.88504 -1.10054 110 Cl 8 S Ryd( 4S) 0.00043 0.65666 111 Cl 8 px Cor( 2p) 1.99997 -7.22322 112 Cl 8 px Val( 3p) 1.88012 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55109 114 Cl 8 py Cor( 2p) 1.99995 -7.22541 115 Cl 8 py Val( 3p) 1.79013 -0.36883 116 Cl 8 py Ryd( 4p) 0.00118 0.49525 117 Cl 8 pz Cor( 2p) 1.99999 -7.22228 118 Cl 8 pz Val( 3p) 1.92216 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50598 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94162 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85417 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86383 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89920 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89001 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.30245 9.99947 1.62349 0.07459 11.69755 Al 2 1.30245 9.99947 1.62349 0.07459 11.69755 Br 3 -0.32634 28.00000 7.32571 0.00063 35.32634 Br 4 -0.32634 28.00000 7.32571 0.00063 35.32634 Cl 5 -0.48806 9.99968 7.47746 0.01091 17.48806 Cl 6 -0.48806 9.99968 7.47746 0.01091 17.48806 Cl 7 -0.48806 9.99968 7.47746 0.01091 17.48806 Cl 8 -0.48806 9.99968 7.47746 0.01091 17.48806 ======================================================================= * Total * 0.00000 115.99767 47.80823 0.19410 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80823 ( 99.6005% of 48) Natural Minimal Basis 163.80590 ( 99.8816% of 164) Natural Rydberg Basis 0.19410 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95523 1.04477 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95758 ( 97.828% of 48) ================== ============================ Total Lewis 162.95523 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86397 ( 0.527% of 164) Rydberg non-Lewis 0.18080 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04477 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96180) BD ( 1)Al 1 -Br 3 ( 14.39%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 85.61%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.39%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 85.61%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 3. (1.97620) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 4. (1.97620) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4237 -0.0106 0.0000 0.7247 -0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.39%) 0.3794*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 85.61%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 6. (1.96180) BD ( 1)Al 2 -Br 4 ( 14.39%) 0.3794*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 85.61%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 7. (1.97620) BD ( 1)Al 2 -Cl 5 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4237 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 8. (1.97620) BD ( 1)Al 2 -Cl 6 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4237 0.0106 0.0000 0.7247 -0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.99977) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99977) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.97897) LP ( 1)Br 3 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 0.6120 -0.0008 40. (1.94914) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 41. (1.97897) LP ( 1)Br 4 s( 62.54%)p 0.60( 37.46%) 0.7908 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6120 0.0008 42. (1.94914) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 43. (1.98279) LP ( 1)Cl 5 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 0.0001 0.2365 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93051) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4846 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92402) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 46. (1.98279) LP ( 1)Cl 6 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 0.0001 0.2365 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93051) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 0.8735 0.0096 0.0000 0.4846 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92402) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 49. (1.98279) LP ( 1)Cl 7 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 -0.0001 -0.2365 0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93051) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 -0.8735 -0.0096 0.0000 -0.4846 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92402) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 52. (1.98279) LP ( 1)Cl 8 s( 70.66%)p 0.41( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0041 -0.0001 -0.2365 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93051) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 -0.8735 -0.0096 0.0000 0.4846 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92402) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 55. (0.02350) RY*( 1)Al 1 s( 0.36%)p42.04( 14.93%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0485 0.0000 -0.1985 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8678 0.3067 56. (0.02117) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3893 0.0000 0.8962 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.30%)d 2.10( 67.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0000 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 59. (0.00409) RY*( 5)Al 1 s( 5.12%)p 8.09( 41.46%)d10.43( 53.42%) 0.0000 0.0000 0.0186 0.2256 0.0000 -0.0212 0.6435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4637 0.5649 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.53%)d 0.42( 29.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8387 0.0000 0.0000 0.0000 0.5429 0.0000 0.0000 0.0000 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 -0.3928 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.19%)p39.55( 47.05%)d43.50( 51.76%) 0.0000 0.0000 0.0108 0.1085 0.0000 -0.0664 -0.6827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.7193 63. (0.00101) RY*( 9)Al 1 s( 93.32%)p 0.01( 0.89%)d 0.06( 5.79%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0590 -0.2334 64. (0.02350) RY*( 1)Al 2 s( 0.36%)p42.04( 14.93%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0485 0.0000 0.1985 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8678 0.3067 65. (0.02117) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.68%)d 4.08( 80.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3893 0.0000 0.8962 0.0000 0.0000 0.0000 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.30%)d 2.10( 67.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5413 0.0000 0.0000 0.0000 0.8228 0.0000 0.0000 0.0000 0.0000 67. (0.00952) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 68. (0.00409) RY*( 5)Al 2 s( 5.12%)p 8.09( 41.46%)d10.43( 53.42%) 0.0000 0.0000 0.0186 0.2256 0.0000 0.0212 -0.6435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4637 0.5649 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.53%)d 0.42( 29.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8387 0.0000 0.0000 0.0000 -0.5429 0.0000 0.0000 0.0000 0.0000 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.57%)d 0.18( 15.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9192 0.0000 0.3928 0.0000 0.0000 0.0000 71. (0.00204) RY*( 8)Al 2 s( 1.19%)p39.55( 47.05%)d43.50( 51.76%) 0.0000 0.0000 0.0108 0.1085 0.0000 0.0664 0.6827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.7193 72. (0.00101) RY*( 9)Al 2 s( 93.32%)p 0.01( 0.89%)d 0.06( 5.79%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0590 -0.2334 73. (0.00026) RY*( 1)Br 3 s( 35.86%)p 1.79( 64.14%) -0.0046 0.5988 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8009 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.14%)p 0.56( 35.86%) 77. (0.00026) RY*( 1)Br 4 s( 35.86%)p 1.79( 64.14%) -0.0046 0.5988 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8009 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.14%)p 0.56( 35.86%) 81. (0.00044) RY*( 1)Cl 5 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0227 -0.0332 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.06( 69.21%)d28.84( 29.76%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2161 0.0000 0.0000 0.0000 0.3275 0.0000 0.0000 0.4359 -0.0185 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9472 0.0000 -0.3020 -0.1057 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.57%)d99.99( 57.34%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3309 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6709 -0.1689 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%) 86. (0.00005) RY*( 6)Cl 5 s( 2.04%)p18.07( 36.86%)d29.96( 61.10%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.62( 5.39%)d80.16( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 0.0086 -0.3329 0.0000 -0.0032 0.3360 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0227 -0.0332 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.06( 69.21%)d28.84( 29.76%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 -0.0038 0.2161 0.0000 0.0000 0.0000 -0.3275 0.0000 0.0000 0.4359 -0.0185 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9472 0.0000 -0.3020 0.1057 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.57%)d99.99( 57.34%) 0.0000 0.0000 0.0001 0.0311 0.0000 -0.0244 0.3309 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6709 -0.1689 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%) 95. (0.00005) RY*( 6)Cl 6 s( 2.04%)p18.07( 36.86%)d29.96( 61.10%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.16( 93.44%) 99. (0.00044) RY*( 1)Cl 7 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3329 0.0000 0.0032 -0.3360 0.0000 0.0000 0.0000 -0.3066 0.0000 0.0000 0.0227 -0.0332 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.06( 69.21%)d28.84( 29.76%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 0.0038 -0.2161 0.0000 0.0000 0.0000 -0.3275 0.0000 0.0000 0.4359 -0.0185 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9472 0.0000 0.3020 -0.1057 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.57%)d99.99( 57.34%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3309 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 0.3078 0.0000 0.0000 -0.6709 -0.1689 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%) 104. (0.00005) RY*( 6)Cl 7 s( 2.04%)p18.07( 36.86%)d29.96( 61.10%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.16( 93.44%) 108. (0.00044) RY*( 1)Cl 8 s( 68.06%)p 0.33( 22.38%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8250 0.0000 -0.0086 0.3329 0.0000 -0.0032 0.3360 0.0000 0.0000 0.0000 0.3066 0.0000 0.0000 0.0227 -0.0332 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.06( 69.21%)d28.84( 29.76%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 -0.0038 0.2161 0.0000 0.0000 0.0000 0.3275 0.0000 0.0000 0.4359 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.76%)d 0.11( 10.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9472 0.0000 0.3020 0.1057 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.57%)d99.99( 57.34%) 0.0000 0.0000 0.0001 0.0311 0.0000 0.0244 -0.3309 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 -0.3078 0.0000 0.0000 -0.6709 -0.1689 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.06%)d10.03( 90.94%) 113. (0.00005) RY*( 6)Cl 8 s( 2.04%)p18.07( 36.86%)d29.96( 61.10%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.65( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.95%)d 1.75( 48.42%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.16( 93.44%) 117. (0.13523) BD*( 1)Al 1 -Br 3 ( 85.61%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1457 0.0000 -0.0828 -0.0516 ( 14.39%) -0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 118. (0.13523) BD*( 1)Al 1 -Br 4 ( 85.61%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1457 0.0000 -0.0828 -0.0516 ( 14.39%) -0.3794*Br 4 s( 18.73%)p 4.34( 81.27%) -0.4328 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4237 -0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4237 -0.0106 0.0000 0.7247 -0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 121. (0.13523) BD*( 1)Al 2 -Br 3 ( 85.61%) 0.9252*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1457 0.0000 0.0828 0.0516 ( 14.39%) -0.3794*Br 3 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5592 -0.0057 122. (0.13523) BD*( 1)Al 2 -Br 4 ( 85.61%) 0.9252*Al 2 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1457 0.0000 0.0828 0.0516 ( 14.39%) -0.3794*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4328 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5592 0.0057 123. (0.08077) BD*( 1)Al 2 -Cl 5 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0417 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4237 0.0106 0.0000 -0.7247 0.0236 0.0000 0.0000 0.0000 0.0391 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 2 -Cl 6 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0417 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0697 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4237 0.0106 0.0000 0.7247 -0.0236 0.0000 0.0000 0.0000 -0.0391 0.0000 0.0000 -0.0225 -0.0256 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 2. BD ( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 6. BD ( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 7. BD ( 1)Al 2 -Cl 5 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 8. BD ( 1)Al 2 -Cl 6 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Br 4 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 64.1 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 331.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 295.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 29.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.9 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 44.1 0.0 37.1 0.0 7.1 128.7 180.0 7.2 118. BD*( 1)Al 1 -Br 4 135.9 0.0 142.9 0.0 7.1 51.3 180.0 7.2 121. BD*( 1)Al 2 -Br 3 44.1 180.0 37.1 180.0 7.1 128.7 0.0 7.2 122. BD*( 1)Al 2 -Br 4 135.9 180.0 142.9 180.0 7.1 51.3 0.0 7.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 3 / 68. RY*( 5)Al 2 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 3 /118. BD*( 1)Al 1 -Br 4 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Al 2 -Br 3 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Al 2 -Br 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 / 68. RY*( 5)Al 2 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 4 /117. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /121. BD*( 1)Al 2 -Br 3 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 4 /122. BD*( 1)Al 2 -Br 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 4 /123. BD*( 1)Al 2 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Al 2 -Br 3 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Al 2 -Br 3 /117. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 5. BD ( 1)Al 2 -Br 3 /118. BD*( 1)Al 1 -Br 4 2.10 0.54 0.031 5. BD ( 1)Al 2 -Br 3 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /122. BD*( 1)Al 2 -Br 4 3.08 0.54 0.037 5. BD ( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Al 2 -Br 4 /117. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 6. BD ( 1)Al 2 -Br 4 /118. BD*( 1)Al 1 -Br 4 0.63 0.54 0.017 6. BD ( 1)Al 2 -Br 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.08 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 2 -Cl 5 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 5 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 5 /124. BD*( 1)Al 2 -Cl 6 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 6 /123. BD*( 1)Al 2 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Br 3 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Br 4 0.60 4.79 0.049 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 64. RY*( 1)Al 2 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 66. RY*( 3)Al 2 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 69. RY*( 6)Al 2 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 3 / 65. RY*( 2)Al 2 1.31 1.10 0.034 39. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 39. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.91 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 4 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 4 / 65. RY*( 2)Al 2 1.31 1.10 0.034 41. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.91 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 64. RY*( 1)Al 2 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 66. RY*( 3)Al 2 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 68. RY*( 5)Al 2 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 69. RY*( 6)Al 2 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 2 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 64. RY*( 1)Al 2 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 66. RY*( 3)Al 2 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 2 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 65. RY*( 2)Al 2 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 67. RY*( 4)Al 2 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 68. RY*( 5)Al 2 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.91 1.16 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 2 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 2 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 2.02 0.79 0.036 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 3 / 73. RY*( 1)Br 3 0.88 8.36 0.295 117. BD*( 1)Al 1 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.88 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.88 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 77. RY*( 1)Br 4 0.88 8.36 0.295 122. BD*( 1)Al 2 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 3 1.96180 -0.53353 118(g),122(v),119(g),120(g) 121(g),68(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53353 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97620 -0.73013 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97620 -0.73013 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53353 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96180 -0.53353 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 5 1.97620 -0.73013 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 6 1.97620 -0.73013 121(g),122(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58464 10. CR ( 2)Al 1 1.99962 -4.78862 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79876 12. CR ( 4)Al 1 1.99997 -2.79518 13. CR ( 5)Al 1 1.99993 -2.80050 14. CR ( 1)Al 2 2.00000 -55.58464 15. CR ( 2)Al 2 1.99962 -4.78862 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79876 17. CR ( 4)Al 2 1.99997 -2.79518 18. CR ( 5)Al 2 1.99993 -2.80050 19. CR ( 1)Cl 5 2.00000 -100.78220 20. CR ( 2)Cl 5 1.99977 -9.87119 66(v),64(v),69(v) 21. CR ( 3)Cl 5 1.99997 -7.22321 22. CR ( 4)Cl 5 1.99995 -7.22539 23. CR ( 5)Cl 5 1.99999 -7.22228 24. CR ( 1)Cl 6 2.00000 -100.78220 25. CR ( 2)Cl 6 1.99977 -9.87119 66(v),64(v),69(v) 26. CR ( 3)Cl 6 1.99997 -7.22321 27. CR ( 4)Cl 6 1.99995 -7.22539 28. CR ( 5)Cl 6 1.99999 -7.22228 29. CR ( 1)Cl 7 2.00000 -100.78220 30. CR ( 2)Cl 7 1.99977 -9.87119 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99997 -7.22321 32. CR ( 4)Cl 7 1.99995 -7.22539 33. CR ( 5)Cl 7 1.99999 -7.22228 34. CR ( 1)Cl 8 2.00000 -100.78220 35. CR ( 2)Cl 8 1.99977 -9.87119 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22321 37. CR ( 4)Cl 8 1.99995 -7.22539 38. CR ( 5)Cl 8 1.99999 -7.22228 39. LP ( 1)Br 3 1.97897 -0.60048 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94914 -0.35541 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 4 1.97897 -0.60048 56(v),65(v),80(g),77(g) 42. LP ( 2)Br 4 1.94914 -0.35541 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98279 -0.89007 66(v),124(v),69(v),64(v) 68(v) 44. LP ( 2)Cl 5 1.93051 -0.34251 124(v),121(v),122(v),64(v) 66(v) 45. LP ( 3)Cl 5 1.92402 -0.34271 121(v),122(v),67(v),65(v) 46. LP ( 1)Cl 6 1.98279 -0.89007 66(v),123(v),69(v),64(v) 68(v) 47. LP ( 2)Cl 6 1.93051 -0.34251 123(v),121(v),122(v),64(v) 66(v) 48. LP ( 3)Cl 6 1.92402 -0.34271 121(v),122(v),67(v),65(v) 49. LP ( 1)Cl 7 1.98279 -0.89007 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93051 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92402 -0.34271 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98279 -0.89007 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93051 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92402 -0.34271 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02350 0.52746 56. RY*( 2)Al 1 0.02117 0.49669 57. RY*( 3)Al 1 0.01920 0.48789 58. RY*( 4)Al 1 0.00952 0.45206 59. RY*( 5)Al 1 0.00409 0.31749 60. RY*( 6)Al 1 0.00410 0.26757 61. RY*( 7)Al 1 0.00324 0.21689 62. RY*( 8)Al 1 0.00204 0.34924 63. RY*( 9)Al 1 0.00101 0.22490 64. RY*( 1)Al 2 0.02350 0.52746 65. RY*( 2)Al 2 0.02117 0.49669 66. RY*( 3)Al 2 0.01920 0.48789 67. RY*( 4)Al 2 0.00952 0.45206 68. RY*( 5)Al 2 0.00409 0.31749 69. RY*( 6)Al 2 0.00410 0.26757 70. RY*( 7)Al 2 0.00324 0.21689 71. RY*( 8)Al 2 0.00204 0.34924 72. RY*( 9)Al 2 0.00101 0.22490 73. RY*( 1)Br 3 0.00026 8.35888 74. RY*( 2)Br 3 0.00013 0.54973 75. RY*( 3)Br 3 0.00008 0.65758 76. RY*( 4)Br 3 0.00000 11.30590 77. RY*( 1)Br 4 0.00026 8.35888 78. RY*( 2)Br 4 0.00013 0.54973 79. RY*( 3)Br 4 0.00008 0.65758 80. RY*( 4)Br 4 0.00000 11.30590 81. RY*( 1)Cl 5 0.00044 0.82446 82. RY*( 2)Cl 5 0.00015 0.57995 83. RY*( 3)Cl 5 0.00015 0.56659 84. RY*( 4)Cl 5 0.00012 0.80630 85. RY*( 5)Cl 5 0.00009 0.80390 86. RY*( 6)Cl 5 0.00005 0.66016 87. RY*( 7)Cl 5 0.00001 0.85371 88. RY*( 8)Cl 5 0.00001 0.72470 89. RY*( 9)Cl 5 0.00001 0.83620 90. RY*( 1)Cl 6 0.00044 0.82446 91. RY*( 2)Cl 6 0.00015 0.57995 92. RY*( 3)Cl 6 0.00015 0.56659 93. RY*( 4)Cl 6 0.00012 0.80630 94. RY*( 5)Cl 6 0.00009 0.80390 95. RY*( 6)Cl 6 0.00005 0.66016 96. RY*( 7)Cl 6 0.00001 0.85371 97. RY*( 8)Cl 6 0.00001 0.72470 98. RY*( 9)Cl 6 0.00001 0.83620 99. RY*( 1)Cl 7 0.00044 0.82446 100. RY*( 2)Cl 7 0.00015 0.57995 101. RY*( 3)Cl 7 0.00015 0.56659 102. RY*( 4)Cl 7 0.00012 0.80630 103. RY*( 5)Cl 7 0.00009 0.80390 104. RY*( 6)Cl 7 0.00005 0.66016 105. RY*( 7)Cl 7 0.00001 0.85371 106. RY*( 8)Cl 7 0.00001 0.72470 107. RY*( 9)Cl 7 0.00001 0.83620 108. RY*( 1)Cl 8 0.00044 0.82446 109. RY*( 2)Cl 8 0.00015 0.57995 110. RY*( 3)Cl 8 0.00015 0.56659 111. RY*( 4)Cl 8 0.00012 0.80630 112. RY*( 5)Cl 8 0.00009 0.80390 113. RY*( 6)Cl 8 0.00005 0.66016 114. RY*( 7)Cl 8 0.00001 0.85371 115. RY*( 8)Cl 8 0.00001 0.72470 116. RY*( 9)Cl 8 0.00001 0.83620 117. BD*( 1)Al 1 -Br 3 0.13523 0.00153 121(g),122(v),118(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13523 0.00153 122(g),117(g),121(v),119(g) 120(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10358 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10358 121. BD*( 1)Al 2 -Br 3 0.13523 0.00153 117(g),122(g),118(v),123(g) 124(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13523 0.00153 118(g),117(v),121(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 5 0.08077 0.10358 124. BD*( 1)Al 2 -Cl 6 0.08077 0.10358 ------------------------------- Total Lewis 162.95523 ( 99.3629%) Valence non-Lewis 0.86397 ( 0.5268%) Rydberg non-Lewis 0.18080 ( 0.1102%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8281 -4.7248 -2.9327 -0.0011 0.0010 0.0012 Low frequencies --- 14.9942 63.3011 86.0723 Diagonal vibrational polarizability: 102.8690721 74.4897577 47.7433746 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 14.9942 63.3011 86.0719 Red. masses -- 41.0134 34.9689 47.7838 Frc consts -- 0.0054 0.0826 0.2086 IR Inten -- 0.3432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 5 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.8642 107.5737 111.0843 Red. masses -- 36.1685 44.4419 32.7374 Frc consts -- 0.1608 0.3030 0.2380 IR Inten -- 0.0000 4.5667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6639 134.8916 138.3600 Red. masses -- 40.8841 47.1563 39.3291 Frc consts -- 0.3804 0.5055 0.4436 IR Inten -- 8.1302 0.0000 7.0410 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.29 0.00 -0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.29 0.00 -0.34 0.00 3 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 4 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6686 196.8005 240.9664 Red. masses -- 53.6579 30.8829 36.9936 Frc consts -- 0.8365 0.7047 1.2656 IR Inten -- 0.0000 0.0000 99.8281 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.47 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.47 0.00 0.00 3 35 0.00 0.00 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.00 -0.48 0.19 0.00 0.00 -0.25 0.00 0.00 5 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 17 -0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 8 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.7043 341.2400 467.1213 Red. masses -- 36.5203 30.2288 30.5921 Frc consts -- 1.3096 2.0739 3.9330 IR Inten -- 0.0000 160.6325 346.5998 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 493.7990 608.0375 616.2477 Red. masses -- 30.0657 29.1541 29.0948 Frc consts -- 4.3194 6.3505 6.5099 IR Inten -- 0.0000 0.0000 331.8310 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3469.641496034.576996162.45199 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01435 0.01406 Rotational constants (GHZ): 0.52015 0.29907 0.29286 Zero-point vibrational energy 25375.1 (Joules/Mol) 6.06480 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.57 91.08 123.84 124.98 154.77 (Kelvin) 159.83 180.80 194.08 199.07 234.04 283.15 346.70 354.95 490.97 672.08 710.47 874.83 886.64 Zero-point correction= 0.009665 (Hartree/Particle) Thermal correction to Energy= 0.022525 Thermal correction to Enthalpy= 0.023469 Thermal correction to Gibbs Free Energy= -0.033527 Sum of electronic and zero-point Energies= -2352.396643 Sum of electronic and thermal Energies= -2352.383783 Sum of electronic and thermal Enthalpies= -2352.382839 Sum of electronic and thermal Free Energies= -2352.439835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.952 119.960 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.357 30.990 46.025 Vibration 1 0.593 1.986 7.206 Vibration 2 0.597 1.972 4.352 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.918 2.875 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.519 Vibration 11 0.636 1.844 2.163 Vibration 12 0.658 1.778 1.796 Vibration 13 0.661 1.768 1.754 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.263908D+16 15.421452 35.509206 Total V=0 0.736168D+20 19.866977 45.745405 Vib (Bot) 0.100151D+02 1.000655 2.304094 Vib (Bot) 1 0.138173D+02 1.140424 2.625924 Vib (Bot) 2 0.326094D+01 0.513343 1.182017 Vib (Bot) 3 0.239036D+01 0.378463 0.871444 Vib (Bot) 4 0.236824D+01 0.374426 0.862148 Vib (Bot) 5 0.190489D+01 0.279870 0.644425 Vib (Bot) 6 0.184332D+01 0.265602 0.611571 Vib (Bot) 7 0.162404D+01 0.210597 0.484918 Vib (Bot) 8 0.150944D+01 0.178816 0.411740 Vib (Bot) 9 0.147026D+01 0.167394 0.385439 Vib (Bot) 10 0.124178D+01 0.094044 0.216545 Vib (Bot) 11 0.101442D+01 0.006216 0.014312 Vib (Bot) 12 0.813368D+00 -0.089713 -0.206572 Vib (Bot) 13 0.792345D+00 -0.101086 -0.232759 Vib (Bot) 14 0.543721D+00 -0.264624 -0.609319 Vib (Bot) 15 0.361967D+00 -0.441330 -1.016201 Vib (Bot) 16 0.334661D+00 -0.475394 -1.094636 Vib (Bot) 17 0.243544D+00 -0.613422 -1.412456 Vib (Bot) 18 0.238248D+00 -0.622972 -1.434445 Vib (V=0) 0.279370D+06 5.446180 12.540293 Vib (V=0) 1 0.143264D+02 1.156136 2.662102 Vib (V=0) 2 0.379905D+01 0.579675 1.334752 Vib (V=0) 3 0.294209D+01 0.468656 1.079121 Vib (V=0) 4 0.292045D+01 0.465450 1.071737 Vib (V=0) 5 0.246942D+01 0.392595 0.903983 Vib (V=0) 6 0.240993D+01 0.382005 0.879599 Vib (V=0) 7 0.219927D+01 0.342278 0.788124 Vib (V=0) 8 0.209010D+01 0.320167 0.737211 Vib (V=0) 9 0.205295D+01 0.312379 0.719279 Vib (V=0) 10 0.183866D+01 0.264502 0.609038 Vib (V=0) 11 0.163095D+01 0.212439 0.489160 Vib (V=0) 12 0.145476D+01 0.162791 0.374841 Vib (V=0) 13 0.143692D+01 0.157431 0.362499 Vib (V=0) 14 0.123867D+01 0.092955 0.214038 Vib (V=0) 15 0.111727D+01 0.048158 0.110887 Vib (V=0) 16 0.110166D+01 0.042049 0.096821 Vib (V=0) 17 0.105616D+01 0.023730 0.054640 Vib (V=0) 18 0.105386D+01 0.022783 0.052460 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101655D+07 6.007129 13.831925 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000015572 0.000000000 0.000000000 2 13 -0.000015572 0.000000000 0.000000000 3 35 0.000000000 0.000000000 0.000000179 4 35 0.000000000 0.000000000 -0.000000179 5 17 -0.000011774 -0.000030035 0.000000000 6 17 -0.000011774 0.000030035 0.000000000 7 17 0.000011774 -0.000030035 0.000000000 8 17 0.000011774 0.000030035 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030035 RMS 0.000013916 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 --- 0.00037 0.00530 0.01025 0.01523 0.01530 Eigenvalues --- 0.02030 0.02451 0.02862 0.03288 0.04715 Eigenvalues --- 0.06377 0.09876 0.11507 0.15665 0.25819 Eigenvalues --- 0.28441 0.41362 0.42338 Angle between quadratic step and forces= 42.42 degrees. ClnCor: largest displacement from symmetrization is 1.30D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.64D-27 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.27643 0.00002 0.00000 0.00069 0.00069 -3.27574 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.27643 -0.00002 0.00000 -0.00069 -0.00069 3.27574 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.37584 0.00000 0.00000 0.00031 0.00031 3.37616 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.37584 0.00000 0.00000 -0.00031 -0.00031 -3.37616 X5 5.20149 -0.00001 0.00000 -0.00050 -0.00050 5.20099 Y5 3.45623 -0.00003 0.00000 -0.00028 -0.00028 3.45595 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.20149 -0.00001 0.00000 -0.00050 -0.00050 5.20099 Y6 -3.45623 0.00003 0.00000 0.00028 0.00028 -3.45595 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -5.20149 0.00001 0.00000 0.00050 0.00050 -5.20099 Y7 3.45623 -0.00003 0.00000 -0.00028 -0.00028 3.45595 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -5.20149 0.00001 0.00000 0.00050 0.00050 -5.20099 Y8 -3.45623 0.00003 0.00000 0.00028 0.00028 -3.45595 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-3.936719D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|Gen|Al2Br2Cl4|TPD17|10- May-2019|0||# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read||bridge freq||0,1|Al,-1.73381,0.,0.|Al,1.73381,0.,0.|Br,0. ,0.,1.78642|Br,0.,0.,-1.78642|Cl,2.752511,1.828957,0.|Cl,2.752511,-1.8 28957,0.|Cl,-2.752511,1.828957,0.|Cl,-2.752511,-1.828957,0.||Version=E M64W-G09RevD.01|State=1-AG|HF=-2352.4063079|RMSD=4.497e-009|RMSF=1.392 e-005|ZeroPoint=0.0096649|Thermal=0.0225252|Dipole=0.,0.,0.|DipoleDeri v=2.2638144,0.,0.,0.,1.8895403,0.,0.,0.,1.3911507,2.2638144,0.,0.,0.,1 .8895403,0.,0.,0.,1.3911507,-1.0012126,0.,0.,0.,-0.2780217,0.,0.,0.,-0 .7369713,-1.0012126,0.,0.,0.,-0.2780217,0.,0.,0.,-0.7369713,-0.6313009 ,-0.2487642,0.,-0.3669179,-0.8057593,0.,0.,0.,-0.3270897,-0.6313009,0. 2487642,0.,0.3669179,-0.8057593,0.,0.,0.,-0.3270897,-0.6313009,0.24876 42,0.,0.3669179,-0.8057593,0.,0.,0.,-0.3270897,-0.6313009,-0.2487642,0 .,-0.3669179,-0.8057593,0.,0.,0.,-0.3270897|Polar=125.3829661,0.,105.3 917979,0.,0.,90.4296746|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NI mag=0||0.14495365,0.,0.26251810,0.,0.,0.06596161,-0.01547958,0.,0.,0.1 4495365,0.,0.00520953,0.,0.,0.26251810,0.,0.,0.03219640,0.,0.,0.065961 61,-0.02297808,0.,-0.00965377,-0.02297808,0.,0.00965377,0.05668172,0., -0.00764562,0.,0.,-0.00764562,0.,0.,0.01366358,-0.01895975,0.,-0.03547 047,0.01895976,0.,-0.03547047,0.,0.,0.08437011,-0.02297808,0.,0.009653 77,-0.02297808,0.,-0.00965377,0.00650400,0.,0.,0.05668172,0.,-0.007645 62,0.,0.,-0.00764562,0.,0.,0.00297522,0.,0.,0.01366358,0.01895976,0.,- 0.03547047,-0.01895975,0.,-0.03547047,0.,0.,-0.01644881,0.,0.,0.084370 11,0.00274399,0.00000051,0.,-0.04450295,-0.06404720,0.,-0.00430739,-0. 00372871,0.00224747,-0.00430739,-0.00372871,-0.00224747,0.04930347,0.0 0222070,-0.00136254,0.,-0.06135041,-0.12485565,0.,-0.00349472,-0.00033 689,0.00068233,-0.00349472,-0.00033689,-0.00068233,0.06937548,0.133752 55,0.,0.,-0.00463923,0.,0.,-0.00896931,0.00510921,0.00261020,0.0007549 1,-0.00510921,-0.00261020,0.00075491,0.,0.,0.00794172,0.00274399,-0.00 000051,0.,-0.04450295,0.06404720,0.,-0.00430739,0.00372871,0.00224747, -0.00430739,0.00372871,-0.00224747,0.00240119,-0.00213148,0.,0.0493034 7,-0.00222070,-0.00136254,0.,0.06135041,-0.12485565,0.,0.00349472,-0.0 0033689,-0.00068233,0.00349472,-0.00033689,0.00068233,0.00213148,-0.00 770323,0.,-0.06937548,0.13375255,0.,0.,-0.00463923,0.,0.,-0.00896931,0 .00510921,-0.00261020,0.00075491,-0.00510921,0.00261020,0.00075491,0., 0.,0.00277120,0.,0.,0.00794172,-0.04450295,0.06404720,0.,0.00274399,-0 .00000051,0.,-0.00430739,0.00372871,-0.00224747,-0.00430739,0.00372871 ,0.00224747,-0.00068351,-0.00056100,0.,-0.00064741,0.00056385,0.,0.049 30347,0.06135041,-0.12485565,0.,-0.00222070,-0.00136254,0.,0.00349472, -0.00033689,0.00068233,0.00349472,-0.00033689,-0.00068233,0.00056100,0 .00098901,0.,0.00056385,-0.00014636,0.,-0.06937548,0.13375255,0.,0.,-0 .00896931,0.,0.,-0.00463923,-0.00510921,0.00261020,0.00075491,0.005109 21,-0.00261020,0.00075491,0.,0.,0.00062682,0.,0.,0.00075898,0.,0.,0.00 794172,-0.04450295,-0.06404720,0.,0.00274399,0.00000051,0.,-0.00430739 ,-0.00372871,-0.00224747,-0.00430739,-0.00372871,0.00224747,-0.0006474 1,-0.00056385,0.,-0.00068351,0.00056100,0.,0.00240119,0.00213148,0.,0. 04930347,-0.06135041,-0.12485565,0.,0.00222070,-0.00136254,0.,-0.00349 472,-0.00033689,-0.00068233,-0.00349472,-0.00033689,0.00068233,-0.0005 6385,-0.00014636,0.,-0.00056100,0.00098901,0.,-0.00213148,-0.00770323, 0.,0.06937548,0.13375255,0.,0.,-0.00896931,0.,0.,-0.00463923,-0.005109 21,-0.00261020,0.00075491,0.00510921,0.00261020,0.00075491,0.,0.,0.000 75898,0.,0.,0.00062682,0.,0.,0.00277120,0.,0.,0.00794172||-0.00001557, 0.,0.,0.00001557,0.,0.,0.,0.,-0.00000018,0.,0.,0.00000018,0.00001177,0 .00003003,0.,0.00001177,-0.00003003,0.,-0.00001177,0.00003003,0.,-0.00 001177,-0.00003003,0.|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 14:16:52 2019.