Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7880. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\vn616\Desktop\3rdyearlab\vn_alclbr_brbridge_opt_freqin put.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput integral=grid=ultra fine 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=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- AlClBr br bridge ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73332 0.00005 0.00009 Al -1.7333 0.00003 0.0001 Br -0.00027 0.03025 -1.78633 Br 0.00023 -0.03048 1.78644 Cl 2.75243 -1.82838 -0.03099 Cl 2.75211 1.82863 0.03047 Cl -2.75214 1.8286 0.03041 Cl -2.75234 -1.82843 -0.03027 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 1.733319 0.000045 0.000085 2 13 0 -1.733296 0.000026 0.000102 3 35 0 -0.000267 0.030246 -1.786327 4 35 0 0.000234 -0.030479 1.786439 5 17 0 2.752428 -1.828379 -0.030990 6 17 0 2.752105 1.828634 0.030474 7 17 0 -2.752142 1.828598 0.030410 8 17 0 -2.752340 -1.828428 -0.030266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466615 0.000000 3 Br 2.489478 2.489103 0.000000 4 Br 2.489091 2.489389 3.573282 0.000000 5 Cl 2.093486 4.844146 3.756731 3.756337 0.000000 6 Cl 2.093463 4.843919 3.756397 3.756662 3.657529 7 Cl 4.843954 2.093476 3.755984 3.757044 6.608899 8 Cl 4.844107 2.093470 3.756637 3.756288 5.504768 6 7 8 6 Cl 0.000000 7 Cl 5.504247 0.000000 8 Cl 6.608835 3.657529 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733319 0.000045 0.000085 2 13 0 -1.733296 0.000026 0.000102 3 35 0 -0.000267 0.030246 -1.786327 4 35 0 0.000234 -0.030479 1.786439 5 17 0 2.752428 -1.828379 -0.030990 6 17 0 2.752105 1.828634 0.030474 7 17 0 -2.752142 1.828598 0.030410 8 17 0 -2.752340 -1.828428 -0.030266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201380 0.2991360 0.2928892 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0392767356 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40632545 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=31162687. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.51D+01 3.63D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.06D+01 8.10D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.47D-02 9.84D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.08D-03 8.32D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.34D-06 4.12D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.88D-09 1.46D-05. 6 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.71D-12 4.53D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 5.27D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 151 with 27 vectors. Isotropic polarizability for W= 0.000000 107.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53734-101.53734-101.53733-101.53732 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23077 -7.23076 -7.23074 -7.23074 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80225 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83146 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82362 -0.49395 -0.48453 -0.43060 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40558 -0.40316 -0.38054 -0.37063 Alpha occ. eigenvalues -- -0.36917 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06247 -0.03016 0.01475 0.01664 Alpha virt. eigenvalues -- 0.02759 0.02919 0.04715 0.08946 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14952 0.16250 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32015 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41251 0.43198 Alpha virt. eigenvalues -- 0.43427 0.43575 0.45079 0.45511 0.46129 Alpha virt. eigenvalues -- 0.48470 0.50126 0.50688 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59708 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62565 0.62890 0.64004 0.67433 Alpha virt. eigenvalues -- 0.68134 0.68426 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86537 0.89332 0.90277 0.91715 0.92675 Alpha virt. eigenvalues -- 0.94963 0.95380 0.98987 1.01985 1.20465 Alpha virt. eigenvalues -- 1.21259 1.27167 1.27697 19.05635 19.81317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036937 0.213299 0.213401 0.412317 0.412322 2 Al -0.036937 11.303507 0.213409 0.213304 -0.004221 -0.004221 3 Br 0.213299 0.213409 6.815763 -0.047313 -0.017811 -0.017826 4 Br 0.213401 0.213304 -0.047313 6.815699 -0.017825 -0.017812 5 Cl 0.412317 -0.004221 -0.017811 -0.017825 16.828150 -0.017308 6 Cl 0.412322 -0.004221 -0.017826 -0.017812 -0.017308 16.828129 7 Cl -0.004221 0.412319 -0.017842 -0.017796 -0.000001 0.000048 8 Cl -0.004221 0.412323 -0.017813 -0.017829 0.000047 -0.000001 7 8 1 Al -0.004221 -0.004221 2 Al 0.412319 0.412323 3 Br -0.017842 -0.017813 4 Br -0.017796 -0.017829 5 Cl -0.000001 0.000047 6 Cl 0.000048 -0.000001 7 Cl 16.828147 -0.017308 8 Cl -0.017308 16.828145 Mulliken charges: 1 1 Al 0.490536 2 Al 0.490518 3 Br -0.123865 4 Br -0.123828 5 Cl -0.183346 6 Cl -0.183329 7 Cl -0.183344 8 Cl -0.183343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490536 2 Al 0.490518 3 Br -0.123865 4 Br -0.123828 5 Cl -0.183346 6 Cl -0.183329 7 Cl -0.183344 8 Cl -0.183343 APT charges: 1 1 Al 1.847780 2 Al 1.847771 3 Br -0.671844 4 Br -0.671839 5 Cl -0.587968 6 Cl -0.587961 7 Cl -0.587967 8 Cl -0.587971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847780 2 Al 1.847771 3 Br -0.671844 4 Br -0.671839 5 Cl -0.587968 6 Cl -0.587961 7 Cl -0.587967 8 Cl -0.587971 Electronic spatial extent (au): = 3338.4588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0000 Z= 0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7108 YY= -114.1669 ZZ= -104.1858 XY= 0.0002 XZ= 0.0011 YZ= -0.1665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3563 YY= -2.8124 ZZ= 7.1687 XY= 0.0002 XZ= 0.0011 YZ= -0.1665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0092 ZZZ= 0.0057 XYY= 0.0005 XXY= -0.0007 XXZ= 0.0054 XZZ= -0.0002 YZZ= -0.0028 YYZ= 0.0003 XYZ= -0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.2020 YYYY= -1154.8464 ZZZZ= -708.6915 XXXY= 0.0021 XXXZ= 0.0491 YYYX= -0.0001 YYYZ= -3.2969 ZZZX= 0.0258 ZZZY= -3.9905 XXYY= -710.1392 XXZZ= -580.3476 YYZZ= -317.4544 XXYZ= -2.1453 YYXZ= 0.0115 ZZXY= 0.0003 N-N= 7.500392767356D+02 E-N=-7.084753911486D+03 KE= 2.329846390211D+03 Exact polarizability: 125.318 -0.001 105.374 0.000 0.239 90.430 Approx polarizability: 155.094 -0.001 148.805 0.000 0.239 133.323 ******************************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: AlClBr br bridge 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 -55.58457 2 Al 1 S Cor( 2S) 1.99963 -4.78839 3 Al 1 S Val( 3S) 0.63827 -0.23638 4 Al 1 S Ryd( 4S) 0.00157 0.19030 5 Al 1 px Cor( 2p) 1.99994 -2.79874 6 Al 1 px Val( 3p) 0.33048 -0.04497 7 Al 1 px Ryd( 4p) 0.00487 0.21852 8 Al 1 py Cor( 2p) 1.99997 -2.79517 9 Al 1 py Val( 3p) 0.33161 -0.03526 10 Al 1 py Ryd( 4p) 0.00782 0.17622 11 Al 1 pz Cor( 2p) 1.99994 -2.80051 12 Al 1 pz Val( 3p) 0.32325 -0.05251 13 Al 1 pz Ryd( 4p) 0.00532 0.18556 14 Al 1 dxy Ryd( 3d) 0.01346 0.63594 15 Al 1 dxz Ryd( 3d) 0.01189 0.54364 16 Al 1 dyz Ryd( 3d) 0.00952 0.45223 17 Al 1 dx2y2 Ryd( 3d) 0.01491 0.53619 18 Al 1 dz2 Ryd( 3d) 0.00525 0.51747 19 Al 2 S Cor( 1S) 2.00000 -55.58456 20 Al 2 S Cor( 2S) 1.99963 -4.78838 21 Al 2 S Val( 3S) 0.63827 -0.23638 22 Al 2 S Ryd( 4S) 0.00157 0.19031 23 Al 2 px Cor( 2p) 1.99994 -2.79874 24 Al 2 px Val( 3p) 0.33049 -0.04497 25 Al 2 px Ryd( 4p) 0.00487 0.21852 26 Al 2 py Cor( 2p) 1.99997 -2.79517 27 Al 2 py Val( 3p) 0.33161 -0.03526 28 Al 2 py Ryd( 4p) 0.00782 0.17623 29 Al 2 pz Cor( 2p) 1.99994 -2.80050 30 Al 2 pz Val( 3p) 0.32325 -0.05250 31 Al 2 pz Ryd( 4p) 0.00532 0.18557 32 Al 2 dxy Ryd( 3d) 0.01346 0.63594 33 Al 2 dxz Ryd( 3d) 0.01189 0.54365 34 Al 2 dyz Ryd( 3d) 0.00952 0.45223 35 Al 2 dx2y2 Ryd( 3d) 0.01491 0.53619 36 Al 2 dz2 Ryd( 3d) 0.00525 0.51748 37 Br 3 S Val( 4S) 1.86913 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06347 39 Br 3 px Val( 4p) 1.71282 -0.36803 40 Br 3 px Ryd( 5p) 0.00009 0.65744 41 Br 3 py Val( 4p) 1.94907 -0.35544 42 Br 3 py Ryd( 5p) 0.00014 0.54971 43 Br 3 pz Val( 4p) 1.79455 -0.37435 44 Br 3 pz Ryd( 5p) 0.00024 0.60002 45 Br 4 S Val( 4S) 1.86912 -0.75355 46 Br 4 S Ryd( 5S) 0.00016 19.06353 47 Br 4 px Val( 4p) 1.71279 -0.36806 48 Br 4 px Ryd( 5p) 0.00009 0.65744 49 Br 4 py Val( 4p) 1.94906 -0.35546 50 Br 4 py Ryd( 5p) 0.00014 0.54970 51 Br 4 pz Val( 4p) 1.79456 -0.37437 52 Br 4 pz Ryd( 5p) 0.00024 0.60001 53 Cl 5 S Cor( 1S) 2.00000 -100.78221 54 Cl 5 S Cor( 2S) 1.99977 -9.87001 55 Cl 5 S Val( 3S) 1.88503 -1.10053 56 Cl 5 S Ryd( 4S) 0.00043 0.65669 57 Cl 5 px Cor( 2p) 1.99997 -7.22320 58 Cl 5 px Val( 3p) 1.88007 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55112 60 Cl 5 py Cor( 2p) 1.99995 -7.22539 61 Cl 5 py Val( 3p) 1.79024 -0.36881 62 Cl 5 py Ryd( 4p) 0.00118 0.49529 63 Cl 5 pz Cor( 2p) 1.99999 -7.22226 64 Cl 5 pz Val( 3p) 1.92213 -0.34249 65 Cl 5 pz Ryd( 4p) 0.00044 0.50600 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94166 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85421 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86392 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89915 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.88999 71 Cl 6 S Cor( 1S) 2.00000 -100.78221 72 Cl 6 S Cor( 2S) 1.99977 -9.87000 73 Cl 6 S Val( 3S) 1.88502 -1.10054 74 Cl 6 S Ryd( 4S) 0.00043 0.65669 75 Cl 6 px Cor( 2p) 1.99997 -7.22320 76 Cl 6 px Val( 3p) 1.88009 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55112 78 Cl 6 py Cor( 2p) 1.99995 -7.22539 79 Cl 6 py Val( 3p) 1.79021 -0.36882 80 Cl 6 py Ryd( 4p) 0.00118 0.49527 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92213 -0.34249 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94163 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85420 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86392 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89918 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.88999 89 Cl 7 S Cor( 1S) 2.00000 -100.78221 90 Cl 7 S Cor( 2S) 1.99977 -9.87000 91 Cl 7 S Val( 3S) 1.88503 -1.10053 92 Cl 7 S Ryd( 4S) 0.00043 0.65670 93 Cl 7 px Cor( 2p) 1.99997 -7.22320 94 Cl 7 px Val( 3p) 1.88009 -0.34983 95 Cl 7 px Ryd( 4p) 0.00057 0.55112 96 Cl 7 py Cor( 2p) 1.99995 -7.22539 97 Cl 7 py Val( 3p) 1.79022 -0.36881 98 Cl 7 py Ryd( 4p) 0.00118 0.49528 99 Cl 7 pz Cor( 2p) 1.99999 -7.22226 100 Cl 7 pz Val( 3p) 1.92213 -0.34249 101 Cl 7 pz Ryd( 4p) 0.00044 0.50601 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94164 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85421 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86392 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89917 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89000 107 Cl 8 S Cor( 1S) 2.00000 -100.78221 108 Cl 8 S Cor( 2S) 1.99977 -9.86999 109 Cl 8 S Val( 3S) 1.88502 -1.10053 110 Cl 8 S Ryd( 4S) 0.00043 0.65670 111 Cl 8 px Cor( 2p) 1.99997 -7.22320 112 Cl 8 px Val( 3p) 1.88007 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55112 114 Cl 8 py Cor( 2p) 1.99995 -7.22539 115 Cl 8 py Val( 3p) 1.79024 -0.36881 116 Cl 8 py Ryd( 4p) 0.00118 0.49528 117 Cl 8 pz Cor( 2p) 1.99999 -7.22226 118 Cl 8 pz Val( 3p) 1.92213 -0.34249 119 Cl 8 pz Ryd( 4p) 0.00044 0.50601 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94166 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85421 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86392 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89916 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89000 [ 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 1.30232 9.99947 1.62361 0.07461 11.69768 Al 2 1.30230 9.99947 1.62362 0.07461 11.69770 Br 3 -0.32620 28.00000 7.32556 0.00063 35.32620 Br 4 -0.32617 28.00000 7.32554 0.00063 35.32617 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 7.47747 0.01091 17.48806 ======================================================================= * Total * 0.00000 115.99767 47.80819 0.19414 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80819 ( 99.6004% of 48) Natural Minimal Basis 163.80586 ( 99.8816% of 164) Natural Rydberg Basis 0.19414 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) 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) 1.90 162.95513 1.04487 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95748 ( 97.828% of 48) ================== ============================ Total Lewis 162.95513 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86402 ( 0.527% of 164) Rydberg non-Lewis 0.18085 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04487 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96179) 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 0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0116 0.0007 -0.0002 -0.6905 -0.0416 -0.0025 0.1457 -0.0029 0.0828 0.0515 ( 85.61%) 0.9252*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7072 -0.0017 -0.0095 -0.0001 0.5591 0.0057 2. (1.96180) BD ( 1)Al 1 -Br 4 ( 14.40%) 0.3795*Al 1 s( 19.57%)p 3.95( 77.35%)d 0.16( 3.08%) 0.0000 -0.0007 0.4417 0.0251 0.0002 -0.5428 -0.0107 0.0000 -0.0117 -0.0007 0.0002 0.6906 0.0416 0.0025 -0.1457 -0.0029 0.0828 0.0516 ( 85.60%) 0.9252*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4327 -0.0028 0.7070 -0.0017 0.0096 0.0001 -0.5592 -0.0057 3. (1.97621) BD ( 1)Al 1 -Cl 5 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6956 -0.0416 0.0000 -0.0118 -0.0007 -0.1190 -0.0020 0.0035 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0123 -0.0004 -0.0392 -0.0007 0.0011 -0.0225 -0.0256 4. (1.97621) BD ( 1)Al 1 -Cl 6 ( 17.21%) 0.4148*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6957 0.0416 0.0000 0.0117 0.0007 0.1190 0.0020 0.0034 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7245 0.0236 0.0000 -0.0120 0.0004 0.0391 0.0006 0.0011 -0.0225 -0.0256 5. (1.96180) BD ( 1)Al 2 -Br 3 ( 14.40%) 0.3795*Al 2 s( 19.57%)p 3.95( 77.35%)d 0.16( 3.08%) 0.0000 0.0007 -0.4417 -0.0251 0.0002 -0.5428 -0.0107 0.0000 -0.0115 -0.0007 0.0002 0.6906 0.0416 -0.0025 0.1457 0.0029 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4327 0.0028 0.7070 -0.0017 0.0095 0.0001 -0.5592 -0.0057 6. (1.96179) BD ( 1)Al 2 -Br 4 ( 14.40%) 0.3794*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0116 0.0007 -0.0002 -0.6906 -0.0416 0.0025 -0.1457 0.0029 -0.0828 -0.0516 ( 85.60%) 0.9252*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7072 -0.0017 -0.0096 -0.0001 0.5591 0.0057 7. (1.97621) BD ( 1)Al 2 -Cl 7 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6957 0.0416 0.0000 0.0117 0.0007 -0.1190 -0.0020 0.0034 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7245 0.0236 0.0000 -0.0119 0.0004 -0.0391 -0.0006 0.0011 -0.0225 -0.0256 8. (1.97621) BD ( 1)Al 2 -Cl 8 ( 17.21%) 0.4148*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 -0.0116 -0.0007 0.1190 0.0020 0.0034 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7244 -0.0236 0.0000 0.0120 -0.0004 0.0391 0.0007 0.0011 -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. (1.97896) LP ( 1)Br 3 s( 62.56%)p 0.60( 37.44%) 0.7909 0.0033 0.0000 0.0000 0.0104 0.0000 -0.6118 0.0008 40. (1.94912) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0019 0.0170 0.0000 41. (1.97896) LP ( 1)Br 4 s( 62.55%)p 0.60( 37.45%) 0.7909 0.0033 0.0000 0.0000 -0.0104 0.0000 0.6119 -0.0008 42. (1.94912) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0000 0.0000 0.9999 -0.0019 0.0171 0.0000 43. (1.98279) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0041 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 -0.0083 0.0001 0.0106 0.0002 -0.0003 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 0.0352 0.0005 0.0000 0.8734 0.0096 0.0000 0.4848 0.0051 0.0000 0.0065 0.0001 0.0138 0.0003 0.0004 -0.0247 0.0003 45. (1.92403) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0015 0.0000 0.0000 -0.0162 -0.0002 0.0000 0.9994 0.0126 0.0003 -0.0140 0.0247 0.0004 0.0007 46. (1.98279) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0041 0.0001 0.2365 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0081 -0.0001 -0.0106 -0.0002 -0.0003 0.0073 0.0075 47. (1.93050) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0352 0.0005 0.0000 0.8735 0.0096 0.0000 -0.4846 -0.0051 0.0000 -0.0082 -0.0001 -0.0138 -0.0002 0.0004 -0.0247 0.0003 48. (1.92403) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0167 -0.0002 0.0000 0.9994 0.0126 0.0002 -0.0140 -0.0248 -0.0004 -0.0007 49. (1.98279) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0041 -0.0001 -0.2365 0.0046 0.0002 0.4870 -0.0084 0.0000 0.0082 -0.0001 0.0106 0.0002 -0.0003 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 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 -0.4847 -0.0051 0.0000 -0.0054 -0.0001 0.0138 0.0003 0.0003 -0.0247 0.0003 51. (1.92403) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0003 0.0000 0.0000 -0.0022 0.0000 0.0000 0.0153 0.0002 0.0000 -0.9994 -0.0126 0.0003 -0.0140 0.0248 0.0003 0.0007 52. (1.98279) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0041 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 -0.0081 0.0001 -0.0106 -0.0002 -0.0003 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 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4847 0.0051 0.0000 0.0072 0.0001 -0.0138 -0.0002 0.0004 -0.0247 0.0003 54. (1.92403) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0162 -0.0002 0.0000 0.9994 0.0126 -0.0002 0.0140 0.0247 0.0004 0.0007 55. (0.02351) RY*( 1)Al 1 s( 0.35%)p42.23( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 0.1985 -0.3316 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0008 0.0001 -0.0017 -0.0236 0.8675 0.3065 56. (0.02118) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0004 -0.0006 0.0000 -0.0034 0.0061 0.0000 0.2126 -0.3894 -0.0161 0.8960 0.0001 0.0017 0.0004 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.29%)d 2.10( 67.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1731 0.5411 0.0000 -0.0027 0.0086 0.8227 0.0148 -0.0004 -0.0001 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0004 -0.0001 0.9994 0.0169 0.0291 59. (0.00410) RY*( 5)Al 1 s( 5.13%)p 8.06( 41.36%)d10.43( 53.51%) 0.0000 0.0000 0.0186 0.2258 0.0000 0.0213 -0.6427 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0013 -0.0001 0.0007 -0.0086 -0.4639 0.5655 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.55%)d 0.42( 29.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0426 0.8387 0.0000 0.0007 0.0135 -0.5426 -0.0096 0.0001 0.0001 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 0.0000 0.0000 0.0000 0.0004 0.0000 0.0001 -0.0007 0.0000 0.0004 0.0148 0.0000 -0.0276 -0.9190 0.0070 -0.3929 0.0000 -0.0006 0.0011 62. (0.00204) RY*( 8)Al 1 s( 1.17%)p40.33( 47.15%)d44.21( 51.68%) 0.0000 0.0000 0.0108 0.1076 0.0000 0.0664 0.6834 0.0000 0.0000 0.0001 0.0000 0.0000 0.0003 0.0000 0.0002 -0.0207 -0.0148 0.7185 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.90%)d 0.06( 5.77%) 0.0000 0.0000 -0.0101 0.9660 0.0000 0.0216 0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0057 0.0593 -0.2328 64. (0.02351) RY*( 1)Al 2 s( 0.35%)p42.25( 14.94%)d99.99( 84.71%) 0.0000 0.0000 0.0347 0.0483 0.0000 -0.1985 0.3316 0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0004 0.0000 -0.0009 -0.0234 0.8675 0.3065 65. (0.02118) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.69%)d 4.08( 80.31%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0002 0.0002 0.0000 0.0031 -0.0054 0.0000 -0.2126 0.3895 -0.0171 0.8960 -0.0001 0.0009 0.0002 66. (0.01920) RY*( 3)Al 2 s( 0.00%)p 1.00( 32.28%)d 2.10( 67.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1731 -0.5411 0.0000 0.0024 -0.0080 0.8227 0.0159 -0.0002 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 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.9994 0.0169 0.0288 68. (0.00410) RY*( 5)Al 2 s( 5.13%)p 8.06( 41.35%)d10.43( 53.52%) 0.0000 0.0000 0.0186 0.2257 0.0000 -0.0213 0.6427 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0008 0.0000 0.0005 -0.0085 -0.4639 0.5656 69. (0.00410) RY*( 6)Al 2 s( 0.00%)p 1.00( 70.55%)d 0.42( 29.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0426 0.8387 0.0000 0.0007 0.0128 0.5426 0.0099 0.0002 0.0001 0.0000 70. (0.00324) RY*( 7)Al 2 s( 0.00%)p 1.00( 84.56%)d 0.18( 15.44%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0006 0.0000 -0.0004 -0.0141 0.0000 0.0276 0.9190 0.0073 -0.3929 0.0000 -0.0003 0.0004 71. (0.00204) RY*( 8)Al 2 s( 1.17%)p40.41( 47.15%)d44.28( 51.68%) 0.0000 0.0000 0.0108 0.1075 0.0000 -0.0664 -0.6835 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.0148 0.7184 72. (0.00101) RY*( 9)Al 2 s( 93.34%)p 0.01( 0.90%)d 0.06( 5.77%) 0.0000 0.0000 -0.0101 0.9661 0.0000 -0.0216 -0.0921 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0001 0.0055 0.0592 -0.2326 73. (0.00026) RY*( 1)Br 3 s( 35.87%)p 1.79( 64.13%) -0.0046 0.5989 0.0000 0.0002 0.0000 -0.0136 -0.0016 0.8007 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0006 0.0019 0.9999 0.0000 0.0168 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.13%)p 0.56( 35.87%) 77. (0.00026) RY*( 1)Br 4 s( 35.89%)p 1.79( 64.11%) -0.0046 0.5991 0.0000 -0.0002 0.0000 0.0139 0.0016 -0.8005 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0000 -0.0006 -0.0019 -0.9999 0.0000 -0.0170 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.11%)p 0.56( 35.89%) 81. (0.00044) RY*( 1)Cl 5 s( 68.04%)p 0.33( 22.39%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3332 0.0000 -0.0032 0.3358 0.0000 -0.0001 0.0057 -0.3066 -0.0052 0.0007 0.0230 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.12( 69.26%)d28.79( 29.71%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0094 0.8034 0.0000 -0.0038 0.2170 0.0000 0.0000 -0.0007 -0.3271 -0.0044 -0.0071 0.4355 -0.0186 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.79%)d 0.11( 10.21%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0036 0.0000 0.0003 -0.0153 0.0000 -0.0187 0.9473 0.0036 -0.3016 0.1051 0.0040 0.0032 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.52%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0310 0.0000 -0.0244 0.3300 0.0000 -0.0114 0.5617 0.0000 -0.0002 0.0102 0.3077 0.0059 0.0156 -0.6711 -0.1687 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.03%)d10.07( 90.97%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p18.00( 36.86%)d29.82( 61.09%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.62( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.61( 5.39%)d80.05( 93.45%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.39%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 0.0032 -0.3359 0.0000 0.0001 -0.0056 0.3066 0.0051 0.0005 0.0228 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.12( 69.25%)d28.81( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0095 0.8033 0.0000 0.0038 -0.2167 0.0000 0.0000 0.0008 0.3273 0.0047 -0.0068 0.4355 -0.0185 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.80%)d 0.11( 10.20%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0037 0.0000 -0.0003 0.0149 0.0000 0.0187 -0.9473 -0.0038 0.3015 0.1051 0.0037 0.0028 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0310 0.0000 -0.0244 0.3302 0.0000 0.0114 -0.5617 0.0000 0.0002 -0.0094 -0.3080 -0.0055 0.0160 -0.6709 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.02%)d10.08( 90.98%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p18.00( 36.86%)d29.83( 61.09%) 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( 23.93%)d 1.75( 48.43%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.62( 5.39%)d80.13( 93.45%) 99. (0.00044) RY*( 1)Cl 7 s( 68.04%)p 0.33( 22.39%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 0.0032 -0.3359 0.0000 0.0001 -0.0057 -0.3066 -0.0050 0.0005 0.0228 -0.0331 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.09( 69.25%)d28.79( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8034 0.0000 0.0038 -0.2168 0.0000 0.0000 0.0011 -0.3273 -0.0053 -0.0062 0.4355 -0.0185 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.80%)d 0.11( 10.20%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0001 -0.0033 0.0000 -0.0003 0.0157 0.0000 0.0187 -0.9473 0.0035 -0.3015 0.1052 0.0045 0.0033 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.54%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0310 0.0000 0.0244 -0.3302 0.0000 0.0114 -0.5617 0.0000 0.0001 -0.0115 0.3079 0.0071 0.0143 -0.6709 -0.1687 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 104. (0.00005) RY*( 6)Cl 7 s( 2.05%)p18.00( 36.86%)d29.83( 61.09%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.66( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.63%)p 0.87( 23.93%)d 1.75( 48.44%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.62( 5.39%)d80.11( 93.45%) 108. (0.00044) RY*( 1)Cl 8 s( 68.04%)p 0.33( 22.39%)d 0.14( 9.57%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3332 0.0000 -0.0032 0.3358 0.0000 -0.0001 0.0056 0.3066 0.0052 0.0007 0.0229 -0.0331 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.07( 69.25%)d28.78( 29.72%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0095 -0.8033 0.0000 -0.0038 0.2169 0.0000 0.0000 -0.0008 0.3272 0.0045 -0.0068 0.4356 -0.0185 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.80%)d 0.11( 10.20%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0039 0.0000 0.0003 -0.0145 0.0000 -0.0187 0.9473 -0.0041 0.3015 0.1051 0.0033 0.0029 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.53%)d99.99( 57.37%) 0.0000 0.0000 0.0001 0.0310 0.0000 0.0244 -0.3300 0.0000 -0.0114 0.5618 0.0000 -0.0002 0.0089 -0.3077 -0.0060 0.0156 -0.6710 -0.1687 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 113. (0.00005) RY*( 6)Cl 8 s( 2.05%)p17.99( 36.86%)d29.82( 61.09%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.64( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.63%)p 0.87( 23.92%)d 1.75( 48.44%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.62( 5.39%)d80.07( 93.45%) 117. (0.13526) 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 0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0116 0.0007 -0.0002 -0.6905 -0.0416 -0.0025 0.1457 -0.0029 0.0828 0.0515 ( 14.39%) -0.3794*Br 3 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0028 0.7072 -0.0017 -0.0095 -0.0001 0.5591 0.0057 118. (0.13520) BD*( 1)Al 1 -Br 4 ( 85.60%) 0.9252*Al 1 s( 19.57%)p 3.95( 77.35%)d 0.16( 3.08%) 0.0000 -0.0007 0.4417 0.0251 0.0002 -0.5428 -0.0107 0.0000 -0.0117 -0.0007 0.0002 0.6906 0.0416 0.0025 -0.1457 -0.0029 0.0828 0.0516 ( 14.40%) -0.3795*Br 4 s( 18.73%)p 4.34( 81.27%) 0.4327 -0.0028 0.7070 -0.0017 0.0096 0.0001 -0.5592 -0.0057 119. (0.08078) BD*( 1)Al 1 -Cl 5 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4278 0.0240 0.0000 -0.6956 -0.0416 0.0000 -0.0118 -0.0007 -0.1190 -0.0020 0.0035 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7244 -0.0236 0.0000 0.0123 -0.0004 -0.0392 -0.0007 0.0011 -0.0225 -0.0256 120. (0.08078) BD*( 1)Al 1 -Cl 6 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6957 0.0416 0.0000 0.0117 0.0007 0.1190 0.0020 0.0034 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 6 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.4238 0.0106 0.0000 -0.7245 0.0236 0.0000 -0.0120 0.0004 0.0391 0.0006 0.0011 -0.0225 -0.0256 121. (0.13520) BD*( 1)Al 2 -Br 3 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.35%)d 0.16( 3.08%) 0.0000 0.0007 -0.4417 -0.0251 0.0002 -0.5428 -0.0107 0.0000 -0.0115 -0.0007 0.0002 0.6906 0.0416 -0.0025 0.1457 0.0029 -0.0828 -0.0516 ( 14.40%) -0.3795*Br 3 s( 18.73%)p 4.34( 81.27%) -0.4327 0.0028 0.7070 -0.0017 0.0095 0.0001 -0.5592 -0.0057 122. (0.13525) BD*( 1)Al 2 -Br 4 ( 85.60%) 0.9252*Al 2 s( 19.57%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0116 0.0007 -0.0002 -0.6906 -0.0416 0.0025 -0.1457 0.0029 -0.0828 -0.0516 ( 14.40%) -0.3794*Br 4 s( 18.72%)p 4.34( 81.28%) -0.4327 0.0028 0.7072 -0.0017 -0.0096 -0.0001 0.5591 0.0057 123. (0.08078) BD*( 1)Al 2 -Cl 7 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6957 0.0416 0.0000 0.0117 0.0007 -0.1190 -0.0020 0.0034 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 7 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4238 -0.0106 0.0000 -0.7245 0.0236 0.0000 -0.0119 0.0004 -0.0391 -0.0006 0.0011 -0.0225 -0.0256 124. (0.08078) BD*( 1)Al 2 -Cl 8 ( 82.79%) 0.9099*Al 2 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.4278 -0.0240 0.0000 -0.6957 -0.0416 0.0000 -0.0116 -0.0007 0.1190 0.0020 0.0034 -0.0851 -0.0696 ( 17.21%) -0.4148*Cl 8 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7244 -0.0236 0.0000 0.0120 -0.0004 0.0391 0.0007 0.0011 -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 3 135.9 179.0 142.9 178.7 7.1 51.3 359.2 7.2 2. BD ( 1)Al 1 -Br 4 44.1 181.0 37.1 181.3 7.1 128.7 0.8 7.2 3. BD ( 1)Al 1 -Cl 5 90.9 299.1 90.8 301.5 2.4 89.2 120.5 1.4 4. BD ( 1)Al 1 -Cl 6 89.2 60.9 89.2 58.5 2.4 90.8 239.5 1.4 5. BD ( 1)Al 2 -Br 3 135.9 1.0 142.9 1.3 7.1 51.3 180.8 7.2 6. BD ( 1)Al 2 -Br 4 44.1 359.0 37.1 358.7 7.1 128.7 179.2 7.2 7. BD ( 1)Al 2 -Cl 7 89.2 119.1 89.2 121.5 2.4 90.8 300.5 1.4 8. BD ( 1)Al 2 -Cl 8 90.8 240.9 90.8 238.5 2.4 89.2 59.5 1.4 39. LP ( 1)Br 3 -- -- 179.0 90.0 -- -- -- -- 40. LP ( 2)Br 3 -- -- 89.0 90.0 -- -- -- -- 41. LP ( 1)Br 4 -- -- 1.0 270.1 -- -- -- -- 42. LP ( 2)Br 4 -- -- 89.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.9 295.9 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 89.6 29.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.9 275.2 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 89.1 64.2 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.5 331.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 1.0 270.5 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 89.1 115.9 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.3 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 179.1 98.3 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.9 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 89.6 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.9 267.3 -- -- -- -- 117. BD*( 1)Al 1 -Br 3 135.9 179.0 142.9 178.7 7.1 51.3 359.2 7.2 118. BD*( 1)Al 1 -Br 4 44.1 181.0 37.1 181.3 7.1 128.7 0.8 7.2 121. BD*( 1)Al 2 -Br 3 135.9 1.0 142.9 1.3 7.1 51.3 180.8 7.2 122. BD*( 1)Al 2 -Br 4 44.1 359.0 37.1 358.7 7.1 128.7 179.2 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 3.07 0.54 0.037 1. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 5 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 6 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 2.11 0.54 0.031 1. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 2 -Cl 7 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 2 -Cl 8 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 5 1.85 0.64 0.031 2. BD ( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 6 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 7 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 4 /124. BD*( 1)Al 2 -Cl 8 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Cl 6 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 6 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 6 /117. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 6 /118. BD*( 1)Al 1 -Br 4 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 6 /119. BD*( 1)Al 1 -Cl 5 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 5 0.52 0.64 0.016 5. BD ( 1)Al 2 -Br 3 /120. BD*( 1)Al 1 -Cl 6 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 7 1.85 0.64 0.031 5. BD ( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 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 2.11 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 5 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /120. BD*( 1)Al 1 -Cl 6 0.52 0.64 0.016 6. BD ( 1)Al 2 -Br 4 /121. BD*( 1)Al 2 -Br 3 3.07 0.54 0.037 6. BD ( 1)Al 2 -Br 4 /123. BD*( 1)Al 2 -Cl 7 1.84 0.64 0.031 6. BD ( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 1.85 0.64 0.031 7. BD ( 1)Al 2 -Cl 7 / 66. RY*( 3)Al 2 0.90 1.22 0.030 7. BD ( 1)Al 2 -Cl 7 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 7 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 7. BD ( 1)Al 2 -Cl 7 /124. BD*( 1)Al 2 -Cl 8 0.85 0.83 0.024 8. BD ( 1)Al 2 -Cl 8 / 66. RY*( 3)Al 2 0.90 1.22 0.030 8. BD ( 1)Al 2 -Cl 8 /121. BD*( 1)Al 2 -Br 3 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /122. BD*( 1)Al 2 -Br 4 1.77 0.73 0.033 8. BD ( 1)Al 2 -Cl 8 /123. BD*( 1)Al 2 -Cl 7 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 0.050 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Br 3 0.60 4.79 0.050 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Br 4 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 55. RY*( 1)Al 1 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 57. RY*( 3)Al 1 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 60. RY*( 6)Al 1 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 64. RY*( 1)Al 2 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 66. RY*( 3)Al 2 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 69. RY*( 6)Al 2 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 64. RY*( 1)Al 2 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 66. RY*( 3)Al 2 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 69. RY*( 6)Al 2 0.56 10.14 0.067 39. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.32 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 11.90 0.095 40. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 40. LP ( 2)Br 3 /123. BD*( 1)Al 2 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 3 /124. BD*( 1)Al 2 -Cl 8 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 8.97 0.082 41. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 42. LP ( 2)Br 4 /119. BD*( 1)Al 1 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 4 /120. BD*( 1)Al 1 -Cl 6 2.66 0.46 0.031 42. LP ( 2)Br 4 /123. BD*( 1)Al 2 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 4 /124. BD*( 1)Al 2 -Cl 8 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 59. RY*( 5)Al 1 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.91 1.16 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.51 0.83 0.019 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Br 3 3.28 0.34 0.030 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Br 4 3.31 0.34 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 2.02 0.79 0.036 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Br 3 6.72 0.34 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Br 4 6.69 0.34 0.043 46. LP ( 1)Cl 6 / 55. RY*( 1)Al 1 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 57. RY*( 3)Al 1 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 59. RY*( 5)Al 1 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 60. RY*( 6)Al 1 0.91 1.16 0.029 46. LP ( 1)Cl 6 /119. BD*( 1)Al 1 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 55. RY*( 1)Al 1 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 57. RY*( 3)Al 1 0.51 0.83 0.019 47. LP ( 2)Cl 6 /117. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 47. LP ( 2)Cl 6 /118. BD*( 1)Al 1 -Br 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /119. BD*( 1)Al 1 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 56. RY*( 2)Al 1 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 58. RY*( 4)Al 1 2.02 0.79 0.036 48. LP ( 3)Cl 6 /117. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 48. LP ( 3)Cl 6 /118. BD*( 1)Al 1 -Br 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 64. RY*( 1)Al 2 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 66. RY*( 3)Al 2 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 68. RY*( 5)Al 2 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 69. RY*( 6)Al 2 0.91 1.16 0.029 49. LP ( 1)Cl 7 /124. BD*( 1)Al 2 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 64. RY*( 1)Al 2 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 66. RY*( 3)Al 2 0.51 0.83 0.019 50. LP ( 2)Cl 7 /121. BD*( 1)Al 2 -Br 3 3.32 0.34 0.031 50. LP ( 2)Cl 7 /122. BD*( 1)Al 2 -Br 4 3.27 0.34 0.030 50. LP ( 2)Cl 7 /124. BD*( 1)Al 2 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 65. RY*( 2)Al 2 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 67. RY*( 4)Al 2 2.02 0.79 0.036 51. LP ( 3)Cl 7 /121. BD*( 1)Al 2 -Br 3 6.68 0.34 0.043 51. LP ( 3)Cl 7 /122. BD*( 1)Al 2 -Br 4 6.73 0.34 0.044 52. LP ( 1)Cl 8 / 64. RY*( 1)Al 2 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 66. RY*( 3)Al 2 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 68. RY*( 5)Al 2 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 69. RY*( 6)Al 2 0.91 1.16 0.029 52. LP ( 1)Cl 8 /123. BD*( 1)Al 2 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 64. RY*( 1)Al 2 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 66. RY*( 3)Al 2 0.51 0.83 0.019 53. LP ( 2)Cl 8 /121. BD*( 1)Al 2 -Br 3 3.29 0.34 0.031 53. LP ( 2)Cl 8 /122. BD*( 1)Al 2 -Br 4 3.31 0.34 0.031 53. LP ( 2)Cl 8 /123. BD*( 1)Al 2 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 65. RY*( 2)Al 2 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 67. RY*( 4)Al 2 2.02 0.79 0.036 54. LP ( 3)Cl 8 /121. BD*( 1)Al 2 -Br 3 6.72 0.34 0.044 54. LP ( 3)Cl 8 /122. BD*( 1)Al 2 -Br 4 6.70 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 5 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 6 1.87 0.10 0.038 118. BD*( 1)Al 1 -Br 4 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 4 / 77. RY*( 1)Br 4 0.89 8.36 0.295 118. BD*( 1)Al 1 -Br 4 / 80. RY*( 4)Br 4 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 4 /119. BD*( 1)Al 1 -Cl 5 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 4 /120. BD*( 1)Al 1 -Cl 6 1.88 0.10 0.038 121. BD*( 1)Al 2 -Br 3 / 65. RY*( 2)Al 2 0.87 0.50 0.066 121. BD*( 1)Al 2 -Br 3 / 73. RY*( 1)Br 3 0.89 8.36 0.295 121. BD*( 1)Al 2 -Br 3 / 76. RY*( 4)Br 3 0.72 11.30 0.310 121. BD*( 1)Al 2 -Br 3 /123. BD*( 1)Al 2 -Cl 7 1.87 0.10 0.038 121. BD*( 1)Al 2 -Br 3 /124. BD*( 1)Al 2 -Cl 8 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 / 65. RY*( 2)Al 2 0.87 0.50 0.066 122. BD*( 1)Al 2 -Br 4 / 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 7 1.88 0.10 0.038 122. BD*( 1)Al 2 -Br 4 /124. BD*( 1)Al 2 -Cl 8 1.87 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 1.96179 -0.53349 118(g),122(v),120(g),119(g) 121(g),68(v),124(v),123(v) 2. BD ( 1)Al 1 -Br 4 1.96180 -0.53361 117(g),121(v),119(g),120(g) 122(g),68(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 5 1.97621 -0.73016 118(g),117(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 6 1.97621 -0.73018 117(g),118(g),57(g),119(g) 5. BD ( 1)Al 2 -Br 3 1.96180 -0.53358 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Al 2 -Br 4 1.96179 -0.53354 121(g),117(v),124(g),123(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 2 -Cl 7 1.97621 -0.73017 121(g),122(g),66(g),124(g) 8. BD ( 1)Al 2 -Cl 8 1.97621 -0.73017 122(g),121(g),66(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58457 10. CR ( 2)Al 1 1.99962 -4.78866 122(v),121(v) 11. CR ( 3)Al 1 1.99994 -2.79875 12. CR ( 4)Al 1 1.99997 -2.79517 13. CR ( 5)Al 1 1.99993 -2.80049 14. CR ( 1)Al 2 2.00000 -55.58456 15. CR ( 2)Al 2 1.99962 -4.78866 117(v),118(v) 16. CR ( 3)Al 2 1.99994 -2.79875 17. CR ( 4)Al 2 1.99997 -2.79517 18. CR ( 5)Al 2 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78224 20. CR ( 2)Cl 5 1.99977 -9.87111 57(v),55(v),60(v) 21. CR ( 3)Cl 5 1.99997 -7.22319 22. CR ( 4)Cl 5 1.99995 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22226 24. CR ( 1)Cl 6 2.00000 -100.78224 25. CR ( 2)Cl 6 1.99977 -9.87110 57(v),55(v),60(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78224 30. CR ( 2)Cl 7 1.99977 -9.87110 66(v),64(v),69(v) 31. CR ( 3)Cl 7 1.99997 -7.22319 32. CR ( 4)Cl 7 1.99995 -7.22537 33. CR ( 5)Cl 7 1.99999 -7.22226 34. CR ( 1)Cl 8 2.00000 -100.78224 35. CR ( 2)Cl 8 1.99977 -9.87109 66(v),64(v),69(v) 36. CR ( 3)Cl 8 1.99997 -7.22319 37. CR ( 4)Cl 8 1.99995 -7.22537 38. CR ( 5)Cl 8 1.99999 -7.22226 39. LP ( 1)Br 3 1.97896 -0.60056 56(v),65(v),76(g),73(g) 40. LP ( 2)Br 3 1.94912 -0.35543 124(v),123(v),119(v),120(v) 41. LP ( 1)Br 4 1.97896 -0.60057 65(v),56(v),80(g),77(g) 42. LP ( 2)Br 4 1.94912 -0.35546 120(v),119(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98279 -0.89002 57(v),120(v),60(v),55(v) 59(v) 44. LP ( 2)Cl 5 1.93051 -0.34251 120(v),118(v),117(v),55(v) 57(v) 45. LP ( 3)Cl 5 1.92403 -0.34270 117(v),118(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98279 -0.89002 57(v),119(v),60(v),55(v) 59(v) 47. LP ( 2)Cl 6 1.93050 -0.34251 119(v),117(v),118(v),55(v) 57(v) 48. LP ( 3)Cl 6 1.92403 -0.34270 117(v),118(v),58(v),56(v) 49. LP ( 1)Cl 7 1.98279 -0.89001 66(v),124(v),69(v),64(v) 68(v) 50. LP ( 2)Cl 7 1.93051 -0.34251 124(v),121(v),122(v),64(v) 66(v) 51. LP ( 3)Cl 7 1.92403 -0.34270 122(v),121(v),67(v),65(v) 52. LP ( 1)Cl 8 1.98279 -0.89001 66(v),123(v),69(v),64(v) 68(v) 53. LP ( 2)Cl 8 1.93051 -0.34251 123(v),122(v),121(v),64(v) 66(v) 54. LP ( 3)Cl 8 1.92403 -0.34270 121(v),122(v),67(v),65(v) 55. RY*( 1)Al 1 0.02351 0.52741 56. RY*( 2)Al 1 0.02118 0.49668 57. RY*( 3)Al 1 0.01920 0.48802 58. RY*( 4)Al 1 0.00952 0.45207 59. RY*( 5)Al 1 0.00410 0.31776 60. RY*( 6)Al 1 0.00410 0.26752 61. RY*( 7)Al 1 0.00324 0.21694 62. RY*( 8)Al 1 0.00204 0.34899 63. RY*( 9)Al 1 0.00101 0.22493 64. RY*( 1)Al 2 0.02351 0.52742 65. RY*( 2)Al 2 0.02118 0.49668 66. RY*( 3)Al 2 0.01920 0.48803 67. RY*( 4)Al 2 0.00952 0.45207 68. RY*( 5)Al 2 0.00410 0.31779 69. RY*( 6)Al 2 0.00410 0.26751 70. RY*( 7)Al 2 0.00324 0.21695 71. RY*( 8)Al 2 0.00204 0.34897 72. RY*( 9)Al 2 0.00101 0.22492 73. RY*( 1)Br 3 0.00026 8.36149 74. RY*( 2)Br 3 0.00013 0.54969 75. RY*( 3)Br 3 0.00008 0.65754 76. RY*( 4)Br 3 0.00000 11.30356 77. RY*( 1)Br 4 0.00026 8.36561 78. RY*( 2)Br 4 0.00013 0.54969 79. RY*( 3)Br 4 0.00008 0.65754 80. RY*( 4)Br 4 0.00000 11.29948 81. RY*( 1)Cl 5 0.00044 0.82447 82. RY*( 2)Cl 5 0.00015 0.57985 83. RY*( 3)Cl 5 0.00015 0.56645 84. RY*( 4)Cl 5 0.00012 0.80641 85. RY*( 5)Cl 5 0.00009 0.80409 86. RY*( 6)Cl 5 0.00005 0.66012 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72482 89. RY*( 9)Cl 5 0.00001 0.83623 90. RY*( 1)Cl 6 0.00044 0.82447 91. RY*( 2)Cl 6 0.00015 0.57988 92. RY*( 3)Cl 6 0.00015 0.56643 93. RY*( 4)Cl 6 0.00012 0.80637 94. RY*( 5)Cl 6 0.00009 0.80411 95. RY*( 6)Cl 6 0.00005 0.66013 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72481 98. RY*( 9)Cl 6 0.00001 0.83624 99. RY*( 1)Cl 7 0.00044 0.82447 100. RY*( 2)Cl 7 0.00015 0.57987 101. RY*( 3)Cl 7 0.00015 0.56645 102. RY*( 4)Cl 7 0.00012 0.80637 103. RY*( 5)Cl 7 0.00009 0.80410 104. RY*( 6)Cl 7 0.00005 0.66014 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72481 107. RY*( 9)Cl 7 0.00001 0.83624 108. RY*( 1)Cl 8 0.00044 0.82447 109. RY*( 2)Cl 8 0.00015 0.57987 110. RY*( 3)Cl 8 0.00015 0.56644 111. RY*( 4)Cl 8 0.00012 0.80639 112. RY*( 5)Cl 8 0.00009 0.80410 113. RY*( 6)Cl 8 0.00005 0.66012 114. RY*( 7)Cl 8 0.00001 0.85373 115. RY*( 8)Cl 8 0.00001 0.72484 116. RY*( 9)Cl 8 0.00001 0.83624 117. BD*( 1)Al 1 -Br 3 0.13526 0.00151 122(v),118(g),121(g),119(g) 120(g),73(g),56(g),76(g) 118. BD*( 1)Al 1 -Br 4 0.13520 0.00160 121(v),117(g),122(g),120(g) 119(g),77(g),56(g),80(g) 119. BD*( 1)Al 1 -Cl 5 0.08078 0.10362 120. BD*( 1)Al 1 -Cl 6 0.08078 0.10362 121. BD*( 1)Al 2 -Br 3 0.13520 0.00161 118(v),122(g),117(g),124(g) 123(g),73(g),65(g),76(g) 122. BD*( 1)Al 2 -Br 4 0.13525 0.00152 117(v),121(g),118(g),123(g) 124(g),77(g),65(g),80(g) 123. BD*( 1)Al 2 -Cl 7 0.08078 0.10362 124. BD*( 1)Al 2 -Cl 8 0.08078 0.10363 ------------------------------- Total Lewis 162.95513 ( 99.3629%) Valence non-Lewis 0.86402 ( 0.5268%) Rydberg non-Lewis 0.18085 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2158 -0.0001 0.0012 0.0033 0.2208 1.1797 Low frequencies --- 16.0283 63.6188 86.1114 Diagonal vibrational polarizability: 102.6433911 68.0128001 47.6075809 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.0283 63.6188 86.1114 Red. masses -- 41.0432 34.9689 47.7624 Frc consts -- 0.0062 0.0834 0.2087 IR Inten -- 0.3312 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 0.01 0.00 0.00 2 13 0.00 -0.06 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.01 4 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 -0.01 5 17 -0.37 -0.27 0.00 0.00 -0.01 0.50 0.02 0.00 0.42 6 17 0.37 -0.27 0.00 0.00 0.01 -0.50 0.02 0.00 -0.42 7 17 -0.37 -0.27 0.00 0.00 -0.01 0.50 -0.02 0.00 -0.42 8 17 0.37 -0.27 0.00 0.00 0.01 -0.50 -0.02 0.00 0.42 4 5 6 A A A Frequencies -- 86.8530 107.7858 111.2439 Red. masses -- 36.1836 44.4476 32.7397 Frc consts -- 0.1608 0.3042 0.2387 IR Inten -- 0.0000 4.5455 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 0.01 2 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 -0.01 3 35 0.00 -0.01 0.15 0.00 -0.01 0.33 0.00 0.00 0.00 4 35 0.00 0.01 -0.15 0.00 -0.01 0.33 0.00 0.00 0.00 5 17 0.45 0.13 -0.01 0.00 0.01 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.13 0.01 0.00 0.01 -0.43 0.39 0.17 0.00 7 17 -0.45 -0.13 0.01 0.00 0.01 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 -0.01 0.00 0.01 -0.43 -0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 125.7963 135.0004 138.3473 Red. masses -- 40.9003 47.2147 39.3028 Frc consts -- 0.3813 0.5070 0.4432 IR Inten -- 8.1166 0.0000 7.0336 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 -0.01 0.29 0.00 -0.34 -0.01 2 13 0.14 0.00 0.00 0.00 0.00 -0.29 0.00 -0.34 -0.01 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 0.01 -0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.01 0.00 0.01 -0.36 -0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 -0.01 0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 -0.01 0.36 -0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.7543 197.2132 241.1687 Red. masses -- 53.7030 30.8560 36.9749 Frc consts -- 0.8381 0.7071 1.2671 IR Inten -- 0.0000 0.0000 99.9566 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 -0.01 0.68 0.48 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.01 -0.68 0.47 0.00 0.00 3 35 0.00 -0.01 0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 4 35 0.00 0.01 -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 -0.01 6 17 -0.15 0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.01 7 17 0.15 0.27 0.00 0.00 0.00 0.02 0.10 -0.31 -0.01 8 17 0.15 -0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.01 13 14 15 A A A Frequencies -- 246.9322 341.4105 467.6686 Red. masses -- 36.4886 30.2262 30.5959 Frc consts -- 1.3109 2.0758 3.9427 IR Inten -- 0.0001 160.5739 346.1508 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.00 0.00 -0.01 0.68 0.53 0.00 0.00 2 13 -0.45 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 -0.07 -0.17 0.29 0.00 6 17 0.11 0.34 0.01 0.00 0.00 -0.07 -0.17 -0.29 0.00 7 17 -0.11 0.34 0.01 0.00 0.00 -0.07 -0.17 0.29 0.00 8 17 -0.11 -0.34 -0.01 0.00 0.00 -0.07 -0.17 -0.29 0.00 16 17 18 A A A Frequencies -- 494.2985 609.1736 617.3542 Red. masses -- 30.0695 29.1521 29.0942 Frc consts -- 4.3287 6.3738 6.5332 IR Inten -- 0.0000 0.0000 331.8544 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.01 0.00 0.61 0.01 2 13 -0.56 0.00 0.00 0.00 -0.60 -0.01 0.00 0.61 0.01 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 -- 3469.735296033.180546161.85616 X 1.00000 -0.00001 0.00000 Y 0.00000 -0.02085 0.99978 Z 0.00001 0.99978 0.02085 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01436 0.01406 Rotational constants (GHZ): 0.52014 0.29914 0.29289 Zero-point vibrational energy 25413.2 (Joules/Mol) 6.07391 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.06 91.53 123.89 124.96 155.08 (Kelvin) 160.05 180.99 194.24 199.05 234.17 283.75 346.99 355.28 491.21 672.87 711.18 876.46 888.23 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.034749 Sum of electronic and zero-point Energies= -2352.396646 Sum of electronic and thermal Energies= -2352.383793 Sum of electronic and thermal Enthalpies= -2352.382849 Sum of electronic and thermal Free Energies= -2352.441075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.942 122.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.222 Vibrational 12.362 30.981 45.857 Vibration 1 0.593 1.986 7.074 Vibration 2 0.597 1.972 4.342 Vibration 3 0.601 1.959 3.747 Vibration 4 0.601 1.958 3.730 Vibration 5 0.606 1.943 3.308 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.009 Vibration 8 0.613 1.918 2.874 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.637 1.844 2.159 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.752 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.322 0.744 Vibration 16 0.850 1.263 0.673 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.962824D+16 15.983547 36.803477 Total V=0 0.272738D+21 20.435746 47.055043 Vib (Bot) 0.913599D+01 0.960756 2.212222 Vib (Bot) 1 0.129254D+02 1.111445 2.559197 Vib (Bot) 2 0.324453D+01 0.511152 1.176972 Vib (Bot) 3 0.238925D+01 0.378261 0.870978 Vib (Bot) 4 0.236855D+01 0.374483 0.862279 Vib (Bot) 5 0.190106D+01 0.278996 0.642411 Vib (Bot) 6 0.184062D+01 0.264963 0.610100 Vib (Bot) 7 0.162228D+01 0.210126 0.483833 Vib (Bot) 8 0.150818D+01 0.178454 0.410905 Vib (Bot) 9 0.147040D+01 0.167436 0.385535 Vib (Bot) 10 0.124109D+01 0.093804 0.215992 Vib (Bot) 11 0.101214D+01 0.005239 0.012062 Vib (Bot) 12 0.812610D+00 -0.090118 -0.207503 Vib (Bot) 13 0.791529D+00 -0.101533 -0.233789 Vib (Bot) 14 0.543391D+00 -0.264888 -0.609927 Vib (Bot) 15 0.361378D+00 -0.442038 -1.017831 Vib (Bot) 16 0.334177D+00 -0.476024 -1.096086 Vib (Bot) 17 0.242803D+00 -0.614746 -1.415505 Vib (Bot) 18 0.237544D+00 -0.624256 -1.437402 Vib (V=0) 0.258794D+06 5.412954 12.463788 Vib (V=0) 1 0.134351D+02 1.128241 2.597871 Vib (V=0) 2 0.378283D+01 0.577817 1.330474 Vib (V=0) 3 0.294100D+01 0.468496 1.078751 Vib (V=0) 4 0.292075D+01 0.465495 1.071841 Vib (V=0) 5 0.246571D+01 0.391942 0.902481 Vib (V=0) 6 0.240732D+01 0.381534 0.878514 Vib (V=0) 7 0.219759D+01 0.341946 0.787359 Vib (V=0) 8 0.208890D+01 0.319918 0.736639 Vib (V=0) 9 0.205309D+01 0.312407 0.719344 Vib (V=0) 10 0.183802D+01 0.264351 0.608691 Vib (V=0) 11 0.162890D+01 0.211895 0.487906 Vib (V=0) 12 0.145412D+01 0.162599 0.374398 Vib (V=0) 13 0.143623D+01 0.157223 0.362018 Vib (V=0) 14 0.123843D+01 0.092870 0.213842 Vib (V=0) 15 0.111692D+01 0.048023 0.110578 Vib (V=0) 16 0.110139D+01 0.041942 0.096576 Vib (V=0) 17 0.105584D+01 0.023596 0.054333 Vib (V=0) 18 0.105356D+01 0.022659 0.052174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406559D+07 6.609124 15.218069 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009262 -0.000006697 -0.000025840 2 13 -0.000013705 -0.000000092 -0.000002992 3 35 0.000020485 -0.000009227 -0.000005176 4 35 -0.000013704 0.000011612 0.000016308 5 17 -0.000000144 0.000000054 -0.000000486 6 17 0.000003236 0.000006285 0.000005464 7 17 -0.000001591 0.000003166 0.000013343 8 17 -0.000003838 -0.000005101 -0.000000620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025840 RMS 0.000010056 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 --- 0.00042 0.00536 0.01025 0.01520 0.01535 Eigenvalues --- 0.02039 0.02457 0.02870 0.03284 0.04725 Eigenvalues --- 0.06394 0.09887 0.11514 0.15678 0.25883 Eigenvalues --- 0.28501 0.41514 0.42489 Angle between quadratic step and forces= 53.08 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000029 0.000019 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.27550 0.00001 0.00000 0.00018 0.00018 3.27568 Y1 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00010 Z1 0.00016 -0.00003 0.00000 -0.00040 -0.00039 -0.00023 X2 -3.27545 -0.00001 0.00000 -0.00020 -0.00020 -3.27566 Y2 0.00005 0.00000 0.00000 0.00001 -0.00002 0.00003 Z2 0.00019 0.00000 0.00000 -0.00003 0.00000 0.00019 X3 -0.00050 0.00002 0.00000 0.00031 0.00030 -0.00021 Y3 0.05716 -0.00001 0.00000 -0.00044 -0.00047 0.05669 Z3 -3.37567 -0.00001 0.00000 -0.00017 -0.00015 -3.37582 X4 0.00044 -0.00001 0.00000 -0.00022 -0.00022 0.00023 Y4 -0.05760 0.00001 0.00000 0.00107 0.00104 -0.05656 Z4 3.37588 0.00002 0.00000 -0.00011 -0.00009 3.37579 X5 5.20134 0.00000 0.00000 -0.00011 -0.00012 5.20122 Y5 -3.45514 0.00000 0.00000 -0.00013 -0.00016 -3.45529 Z5 -0.05856 0.00000 0.00000 0.00027 0.00027 -0.05829 X6 5.20072 0.00000 0.00000 0.00044 0.00043 5.20116 Y6 3.45562 0.00001 0.00000 -0.00007 -0.00010 3.45552 Z6 0.05759 0.00001 0.00000 0.00000 0.00000 0.05759 X7 -5.20079 0.00000 0.00000 -0.00041 -0.00041 -5.20120 Y7 3.45555 0.00000 0.00000 -0.00011 -0.00014 3.45541 Z7 0.05747 0.00001 0.00000 0.00075 0.00079 0.05826 X8 -5.20117 0.00000 0.00000 0.00004 0.00003 -5.20114 Y8 -3.45523 -0.00001 0.00000 -0.00014 -0.00017 -3.45540 Z8 -0.05719 0.00000 0.00000 -0.00046 -0.00043 -0.05762 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.574529D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|Gen|Al2Br2Cl4|VN616|03-May- 2018|0||# freq b3lyp/gen pop=nbo geom=connectivity gfinput integral=gr id=ultrafine pseudo=read||AlClBr br bridge||0,1|Al,1.733319,0.000045,0 .000085|Al,-1.733296,0.000026,0.000102|Br,-0.000267,0.030246,-1.786327 |Br,0.000234,-0.030479,1.786439|Cl,2.752428,-1.828379,-0.03099|Cl,2.75 2105,1.828634,0.030474|Cl,-2.752142,1.828598,0.03041|Cl,-2.75234,-1.82 8428,-0.030266||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4063255|RM SD=7.616e-009|RMSF=1.006e-005|ZeroPoint=0.0096794|Thermal=0.022532|Dip ole=0.0000997,-0.000016,0.0005609|DipoleDeriv=2.2629646,0.0000018,-0.0 00069,0.0000356,1.8894191,0.0083274,-0.0001442,0.0083123,1.3909567,2.2 629378,-0.000008,-0.0000384,-0.000033,1.8894294,0.0081422,-0.0000341,0 .0080989,1.3909445,-1.0005753,0.0000128,-0.000011,-0.0000125,-0.278163 ,0.0077695,0.0000192,0.0077191,-0.7367939,-1.0006078,-0.0000222,-0.000 0054,0.0000083,-0.2781318,0.0078512,0.0000027,0.0077812,-0.7367788,-0. 6312306,0.2486901,0.0042275,0.366828,-0.8055862,-0.0081151,0.00625,-0. 0081215,-0.3270868,-0.631126,-0.2486451,-0.0041586,-0.3668014,-0.80567 89,-0.0080132,-0.006102,-0.0079483,-0.3270781,-0.6311471,0.2486533,0.0 041829,0.3668073,-0.8056722,-0.008007,0.0061112,-0.0079028,-0.3270825, -0.6312157,-0.2486826,-0.0041281,-0.3668322,-0.8056164,-0.007955,-0.00 61028,-0.0079389,-0.3270811|Polar=125.3180983,-0.0005665,105.3739156,- 0.0004842,0.2393756,90.4297968|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.145173 55,-0.00000121,0.26345142,-0.00007775,0.00331728,0.06613322,-0.0154867 3,-0.00000097,0.00000353,0.14518142,0.00000062,0.00520435,-0.00045739, 0.00000891,0.26345341,0.00000327,-0.00045859,0.03217477,-0.00003613,0. 00326944,0.06614212,-0.02299218,0.00016357,-0.00967639,-0.02303321,-0. 00016488,0.00972242,0.05673957,0.00032171,-0.00764564,0.00047222,-0.00 032249,-0.00764380,0.00047233,-0.00000205,0.01364718,-0.01894113,0.000 46989,-0.03545229,0.01898867,0.00047010,-0.03550396,-0.00004761,-0.001 19469,0.08437766,-0.02303627,-0.00016703,0.00972398,-0.02300266,0.0001 6648,-0.00968751,0.00648671,0.00000014,-0.00000357,0.05674461,-0.00032 587,-0.00764349,0.00047838,0.00032476,-0.00764433,0.00047633,-0.000000 03,0.00296281,0.00032885,0.00000493,0.01364291,0.01899173,0.00047582,- 0.03550603,-0.01895371,0.00047370,-0.03546518,-0.00000379,0.00032924,- 0.01641400,-0.00003678,-0.00120582,0.08439220,-0.04457818,0.06420447,0 .00109437,0.00273982,0.00000171,0.00000018,-0.00429794,0.00375665,-0.0 0218858,-0.00430139,0.00368483,0.00231650,0.04939702,0.06150368,-0.125 30483,-0.00198124,-0.00222002,-0.00136026,0.00005536,0.00356951,-0.000 38411,0.00066256,0.00339895,-0.00027446,-0.00069900,-0.06951415,0.1341 8714,0.00104664,-0.00197858,-0.00904527,-0.00003816,0.00005521,-0.0046 3121,-0.00503904,0.00258232,0.00080457,0.00516244,-0.00262282,0.000692 13,-0.00118693,0.00214816,0.00803098,-0.04455962,-0.06419914,-0.001067 50,0.00273958,-0.00000188,-0.00000201,-0.00430262,-0.00368499,-0.00231 598,-0.00429423,-0.00375763,0.00218935,0.00236524,0.00213378,0.0000360 0,0.04937608,-0.06149843,-0.12534048,-0.00193715,0.00222075,-0.0013610 6,0.00005460,-0.00340081,-0.00027555,-0.00069958,-0.00356930,-0.000384 87,0.00066287,-0.00213198,-0.00770503,-0.00017564,0.06950822,0.1342251 2,-0.00102194,-0.00193666,-0.00904207,0.00003645,0.00005554,-0.0046310 5,-0.00516032,-0.00262177,0.00069303,0.00504058,0.00258450,0.00080328, -0.00003569,-0.00017661,0.00276676,0.00115970,0.00210387,0.00802802,0. 00273961,0.00000194,0.00000192,-0.04456185,0.06419685,0.00106662,-0.00 430483,0.00368850,0.00231843,-0.00429234,0.00375420,-0.00218713,-0.000 64633,0.00056328,0.00000925,-0.00067813,-0.00056497,-0.00000963,0.0493 7858,-0.00222071,-0.00136107,0.00005372,0.06149633,-0.12532955,-0.0019 3428,0.00340339,-0.00027659,-0.00070018,0.00356666,-0.00038362,0.00066 231,0.00056349,-0.00014579,-0.00001504,0.00056495,0.00098770,0.0000062 7,-0.06950642,0.13421407,-0.00003724,0.00005531,-0.00463100,0.00102047 ,-0.00193162,-0.00904292,0.00516376,-0.00262418,0.00069192,-0.00503749 ,0.00258219,0.00080426,0.00000955,-0.00001532,0.00075680,0.00000960,0. 00000622,0.00062519,-0.00116393,0.00210115,0.00802898,0.00273981,-0.00 000162,-0.00000217,-0.04457637,-0.06420782,-0.00106684,-0.00429550,-0. 00375747,0.00218977,-0.00430441,-0.00368521,-0.00231619,-0.00067824,0. 00056497,0.00000979,-0.00064631,-0.00056349,-0.00000915,0.00236529,0.0 0213231,0.00003528,0.04939572,0.00222020,-0.00136026,0.00005417,-0.061 50728,-0.12531877,-0.00193518,-0.00356870,-0.00038430,0.00066305,-0.00 340083,-0.00027495,-0.00069911,-0.00056501,0.00098734,0.00000640,-0.00 056331,-0.00014582,-0.00001513,-0.00213339,-0.00770515,-0.00017375,0.0 6951833,0.13420190,0.00003641,0.00005553,-0.00463133,-0.00102113,-0.00 193497,-0.00904258,0.00504096,0.00258454,0.00080306,-0.00516165,-0.002 62160,0.00069335,-0.00000940,0.00000609,0.00062525,-0.00000917,-0.0000 1518,0.00075683,-0.00003554,-0.00017396,0.00276679,0.00115951,0.002099 55,0.00802864||-0.00000926,0.00000670,0.00002584,0.00001370,0.00000009 ,0.00000299,-0.00002049,0.00000923,0.00000518,0.00001370,-0.00001161,- 0.00001631,0.00000014,-0.00000005,0.00000049,-0.00000324,-0.00000628,- 0.00000546,0.00000159,-0.00000317,-0.00001334,0.00000384,0.00000510,0. 00000062|||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 17:05:12 2018.