Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046882/Gau-14054.inp" -scrdir="/home/scan-user-1/run/10046882/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14055. 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: ES64L-G09RevD.01 24-Apr-2013 4-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1660880.cx1/rwf -------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity gfinput pseudo=read -------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- gm isomer 1 freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 2.7496 1.82974 -0.00014 Cl 2.74987 -1.82955 0.00013 Cl -2.7496 1.82974 -0.00013 Cl -2.74987 -1.82955 0.00015 Al 1.73343 0.00002 0. Al -1.73343 0.00002 0. Br 0.00001 0.00004 1.78737 Br -0.00001 -0.00024 -1.78737 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 17 0 2.749598 1.829741 -0.000142 2 17 0 2.749874 -1.829545 0.000133 3 17 0 -2.749602 1.829740 -0.000133 4 17 0 -2.749874 -1.829547 0.000147 5 13 0 1.733429 0.000020 0.000004 6 13 0 -1.733432 0.000022 -0.000002 7 35 0 0.000009 0.000036 1.787370 8 35 0 -0.000006 -0.000240 -1.787373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.659286 0.000000 3 Cl 5.499200 6.605649 0.000000 4 Cl 6.605648 5.499748 3.659287 0.000000 5 Al 2.092959 2.092957 4.842049 4.842243 0.000000 6 Al 4.842048 4.842246 2.092957 2.092959 3.466861 7 Br 3.755431 3.755441 3.755442 3.755449 2.489864 8 Br 3.755442 3.755446 3.755440 3.755445 2.489882 6 7 8 6 Al 0.000000 7 Br 2.489883 0.000000 8 Br 2.489872 3.574743 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 17 0 -2.749598 1.829741 0.000142 2 17 0 -2.749874 -1.829545 -0.000133 3 17 0 2.749602 1.829740 0.000133 4 17 0 2.749874 -1.829547 -0.000147 5 13 0 -1.733429 0.000020 -0.000004 6 13 0 1.733432 0.000022 0.000002 7 35 0 -0.000009 0.000036 -1.787370 8 35 0 0.000006 -0.000240 1.787373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5196772 0.2993953 0.2931445 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 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 8 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 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 7 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 **** 8 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 **** 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 750.1795455039 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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=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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630684 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 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=31161973. 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= 9.50D+01 3.64D+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 8.09D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 9.47D-02 9.82D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 1.09D-03 8.29D-03. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 2.33D-06 4.14D-04. 23 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 2.83D-09 1.42D-05. 7 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 3.44D-12 4.29D-07. 2 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 4.75D-15 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 152 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 -- -101.53739-101.53738-101.53738-101.53737 -56.15898 Alpha occ. eigenvalues -- -56.15897 -9.47119 -9.47117 -9.47114 -9.47114 Alpha occ. eigenvalues -- -7.23082 -7.23082 -7.23080 -7.23080 -7.22611 Alpha occ. eigenvalues -- -7.22611 -7.22608 -7.22608 -7.22592 -7.22591 Alpha occ. eigenvalues -- -7.22590 -7.22590 -4.24808 -4.24807 -2.80218 Alpha occ. eigenvalues -- -2.80218 -2.80136 -2.80136 -2.79918 -2.79917 Alpha occ. eigenvalues -- -0.85435 -0.84209 -0.83157 -0.83144 -0.83015 Alpha occ. eigenvalues -- -0.82339 -0.49384 -0.48444 -0.43043 -0.42567 Alpha occ. eigenvalues -- -0.41814 -0.40568 -0.40306 -0.38046 -0.37055 Alpha occ. eigenvalues -- -0.36911 -0.35837 -0.35659 -0.35472 -0.34950 Alpha occ. eigenvalues -- -0.34687 -0.34250 -0.33784 -0.33501 Alpha virt. eigenvalues -- -0.06857 -0.06233 -0.03011 0.01457 0.01650 Alpha virt. eigenvalues -- 0.02756 0.02943 0.04746 0.08954 0.11973 Alpha virt. eigenvalues -- 0.13532 0.14954 0.16269 0.17930 0.18199 Alpha virt. eigenvalues -- 0.21448 0.32017 0.32834 0.32967 0.33790 Alpha virt. eigenvalues -- 0.34033 0.34103 0.34783 0.41258 0.43206 Alpha virt. eigenvalues -- 0.43447 0.43557 0.45090 0.45497 0.46097 Alpha virt. eigenvalues -- 0.48449 0.50166 0.50685 0.53948 0.55148 Alpha virt. eigenvalues -- 0.56011 0.57321 0.59713 0.60578 0.61050 Alpha virt. eigenvalues -- 0.61891 0.62551 0.62909 0.64015 0.67456 Alpha virt. eigenvalues -- 0.68195 0.68419 0.79560 0.84940 0.84995 Alpha virt. eigenvalues -- 0.85075 0.85214 0.85300 0.85401 0.85555 Alpha virt. eigenvalues -- 0.86535 0.89362 0.90313 0.91703 0.92653 Alpha virt. eigenvalues -- 0.94992 0.95408 0.98984 1.01970 1.20525 Alpha virt. eigenvalues -- 1.21310 1.27167 1.27704 19.05505 19.81325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.827694 -0.017188 0.000048 -0.000001 0.412406 -0.004211 2 Cl -0.017188 16.827688 -0.000001 0.000048 0.412408 -0.004211 3 Cl 0.000048 -0.000001 16.827690 -0.017188 -0.004211 0.412406 4 Cl -0.000001 0.000048 -0.017188 16.827690 -0.004211 0.412407 5 Al 0.412406 0.412408 -0.004211 -0.004211 11.303530 -0.036913 6 Al -0.004211 -0.004211 0.412406 0.412407 -0.036913 11.303530 7 Br -0.017878 -0.017877 -0.017878 -0.017877 0.213309 0.213303 8 Br -0.017878 -0.017877 -0.017878 -0.017877 0.213303 0.213307 7 8 1 Cl -0.017878 -0.017878 2 Cl -0.017877 -0.017877 3 Cl -0.017878 -0.017878 4 Cl -0.017877 -0.017877 5 Al 0.213309 0.213303 6 Al 0.213303 0.213307 7 Br 6.816472 -0.047173 8 Br -0.047173 6.816475 Mulliken charges: 1 1 Cl -0.182991 2 Cl -0.182989 3 Cl -0.182988 4 Cl -0.182990 5 Al 0.490379 6 Al 0.490381 7 Br -0.124400 8 Br -0.124402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.182991 2 Cl -0.182989 3 Cl -0.182988 4 Cl -0.182990 5 Al 0.490379 6 Al 0.490381 7 Br -0.124400 8 Br -0.124402 APT charges: 1 1 Cl -0.587961 2 Cl -0.587965 3 Cl -0.587960 4 Cl -0.587964 5 Al 1.848055 6 Al 1.848057 7 Br -0.672130 8 Br -0.672131 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587961 2 Cl -0.587965 3 Cl -0.587960 4 Cl -0.587964 5 Al 1.848055 6 Al 1.848057 7 Br -0.672130 8 Br -0.672131 Electronic spatial extent (au): = 3335.9858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6186 YY= -114.1604 ZZ= -104.2023 XY= 0.0001 XZ= 0.0001 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2915 YY= -2.8333 ZZ= 7.1249 XY= 0.0001 XZ= 0.0001 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0084 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2986.0176 YYYY= -1155.6796 ZZZZ= -709.1787 XXXY= 0.0006 XXXZ= 0.0016 YYYX= 0.0003 YYYZ= -0.0150 ZZZX= 0.0007 ZZZY= -0.0181 XXYY= -709.5246 XXZZ= -579.6545 YYZZ= -317.7115 XXYZ= -0.0097 YYXZ= 0.0002 ZZXY= 0.0001 N-N= 7.501795455039D+02 E-N=-7.085036652636D+03 KE= 2.329848044268D+03 Exact polarizability: 125.254 0.000 105.414 0.000 0.001 90.467 Approx polarizability: 154.943 0.000 148.890 0.000 0.001 133.365 ******************************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: gm isomer 1 freq Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78227 2 Cl 1 S Cor( 2S) 1.99977 -9.86991 3 Cl 1 S Val( 3S) 1.88495 -1.10067 4 Cl 1 S Ryd( 4S) 0.00043 0.65689 5 Cl 1 px Cor( 2p) 1.99997 -7.22324 6 Cl 1 px Val( 3p) 1.88040 -0.34986 7 Cl 1 px Ryd( 4p) 0.00057 0.55101 8 Cl 1 py Cor( 2p) 1.99995 -7.22545 9 Cl 1 py Val( 3p) 1.78987 -0.36896 10 Cl 1 py Ryd( 4p) 0.00118 0.49515 11 Cl 1 pz Cor( 2p) 1.99999 -7.22231 12 Cl 1 pz Val( 3p) 1.92214 -0.34254 13 Cl 1 pz Ryd( 4p) 0.00044 0.50597 14 Cl 1 dxy Ryd( 3d) 0.00320 0.94148 15 Cl 1 dxz Ryd( 3d) 0.00044 0.85412 16 Cl 1 dyz Ryd( 3d) 0.00122 0.86384 17 Cl 1 dx2y2 Ryd( 3d) 0.00223 0.89944 18 Cl 1 dz2 Ryd( 3d) 0.00121 0.89002 19 Cl 2 S Cor( 1S) 2.00000 -100.78228 20 Cl 2 S Cor( 2S) 1.99977 -9.86991 21 Cl 2 S Val( 3S) 1.88495 -1.10067 22 Cl 2 S Ryd( 4S) 0.00043 0.65689 23 Cl 2 px Cor( 2p) 1.99997 -7.22324 24 Cl 2 px Val( 3p) 1.88037 -0.34987 25 Cl 2 px Ryd( 4p) 0.00057 0.55101 26 Cl 2 py Cor( 2p) 1.99995 -7.22545 27 Cl 2 py Val( 3p) 1.78990 -0.36895 28 Cl 2 py Ryd( 4p) 0.00118 0.49516 29 Cl 2 pz Cor( 2p) 1.99999 -7.22231 30 Cl 2 pz Val( 3p) 1.92214 -0.34254 31 Cl 2 pz Ryd( 4p) 0.00044 0.50597 32 Cl 2 dxy Ryd( 3d) 0.00320 0.94150 33 Cl 2 dxz Ryd( 3d) 0.00044 0.85412 34 Cl 2 dyz Ryd( 3d) 0.00122 0.86384 35 Cl 2 dx2y2 Ryd( 3d) 0.00223 0.89941 36 Cl 2 dz2 Ryd( 3d) 0.00121 0.89002 37 Cl 3 S Cor( 1S) 2.00000 -100.78227 38 Cl 3 S Cor( 2S) 1.99977 -9.86991 39 Cl 3 S Val( 3S) 1.88495 -1.10067 40 Cl 3 S Ryd( 4S) 0.00043 0.65689 41 Cl 3 px Cor( 2p) 1.99997 -7.22324 42 Cl 3 px Val( 3p) 1.88040 -0.34987 43 Cl 3 px Ryd( 4p) 0.00057 0.55101 44 Cl 3 py Cor( 2p) 1.99995 -7.22545 45 Cl 3 py Val( 3p) 1.78987 -0.36896 46 Cl 3 py Ryd( 4p) 0.00118 0.49515 47 Cl 3 pz Cor( 2p) 1.99999 -7.22231 48 Cl 3 pz Val( 3p) 1.92214 -0.34254 49 Cl 3 pz Ryd( 4p) 0.00044 0.50597 50 Cl 3 dxy Ryd( 3d) 0.00320 0.94148 51 Cl 3 dxz Ryd( 3d) 0.00044 0.85412 52 Cl 3 dyz Ryd( 3d) 0.00122 0.86384 53 Cl 3 dx2y2 Ryd( 3d) 0.00223 0.89944 54 Cl 3 dz2 Ryd( 3d) 0.00121 0.89002 55 Cl 4 S Cor( 1S) 2.00000 -100.78228 56 Cl 4 S Cor( 2S) 1.99977 -9.86991 57 Cl 4 S Val( 3S) 1.88495 -1.10067 58 Cl 4 S Ryd( 4S) 0.00043 0.65689 59 Cl 4 px Cor( 2p) 1.99997 -7.22324 60 Cl 4 px Val( 3p) 1.88037 -0.34987 61 Cl 4 px Ryd( 4p) 0.00057 0.55101 62 Cl 4 py Cor( 2p) 1.99995 -7.22545 63 Cl 4 py Val( 3p) 1.78990 -0.36896 64 Cl 4 py Ryd( 4p) 0.00118 0.49516 65 Cl 4 pz Cor( 2p) 1.99999 -7.22231 66 Cl 4 pz Val( 3p) 1.92214 -0.34254 67 Cl 4 pz Ryd( 4p) 0.00044 0.50597 68 Cl 4 dxy Ryd( 3d) 0.00320 0.94150 69 Cl 4 dxz Ryd( 3d) 0.00044 0.85412 70 Cl 4 dyz Ryd( 3d) 0.00122 0.86384 71 Cl 4 dx2y2 Ryd( 3d) 0.00223 0.89941 72 Cl 4 dz2 Ryd( 3d) 0.00121 0.89002 73 Al 5 S Cor( 1S) 2.00000 -55.58420 74 Al 5 S Cor( 2S) 1.99963 -4.78857 75 Al 5 S Val( 3S) 0.63810 -0.23629 76 Al 5 S Ryd( 4S) 0.00158 0.19047 77 Al 5 px Cor( 2p) 1.99994 -2.79867 78 Al 5 px Val( 3p) 0.33045 -0.04510 79 Al 5 px Ryd( 4p) 0.00486 0.21851 80 Al 5 py Cor( 2p) 1.99997 -2.79508 81 Al 5 py Val( 3p) 0.33160 -0.03497 82 Al 5 py Ryd( 4p) 0.00783 0.17635 83 Al 5 pz Cor( 2p) 1.99994 -2.80043 84 Al 5 pz Val( 3p) 0.32328 -0.05249 85 Al 5 pz Ryd( 4p) 0.00531 0.18563 86 Al 5 dxy Ryd( 3d) 0.01346 0.63584 87 Al 5 dxz Ryd( 3d) 0.01187 0.54365 88 Al 5 dyz Ryd( 3d) 0.00954 0.45224 89 Al 5 dx2y2 Ryd( 3d) 0.01492 0.53681 90 Al 5 dz2 Ryd( 3d) 0.00525 0.51766 91 Al 6 S Cor( 1S) 2.00000 -55.58420 92 Al 6 S Cor( 2S) 1.99963 -4.78858 93 Al 6 S Val( 3S) 0.63810 -0.23629 94 Al 6 S Ryd( 4S) 0.00158 0.19047 95 Al 6 px Cor( 2p) 1.99994 -2.79867 96 Al 6 px Val( 3p) 0.33045 -0.04510 97 Al 6 px Ryd( 4p) 0.00486 0.21851 98 Al 6 py Cor( 2p) 1.99997 -2.79508 99 Al 6 py Val( 3p) 0.33160 -0.03497 100 Al 6 py Ryd( 4p) 0.00783 0.17635 101 Al 6 pz Cor( 2p) 1.99994 -2.80043 102 Al 6 pz Val( 3p) 0.32328 -0.05250 103 Al 6 pz Ryd( 4p) 0.00531 0.18563 104 Al 6 dxy Ryd( 3d) 0.01346 0.63584 105 Al 6 dxz Ryd( 3d) 0.01187 0.54365 106 Al 6 dyz Ryd( 3d) 0.00954 0.45224 107 Al 6 dx2y2 Ryd( 3d) 0.01492 0.53681 108 Al 6 dz2 Ryd( 3d) 0.00525 0.51766 109 Br 7 S Val( 4S) 1.86925 -0.75339 110 Br 7 S Ryd( 5S) 0.00016 19.06295 111 Br 7 px Val( 4p) 1.71303 -0.36783 112 Br 7 px Ryd( 5p) 0.00009 0.65750 113 Br 7 py Val( 4p) 1.94922 -0.35524 114 Br 7 py Ryd( 5p) 0.00014 0.54984 115 Br 7 pz Val( 4p) 1.79441 -0.37415 116 Br 7 pz Ryd( 5p) 0.00024 0.60020 117 Br 8 S Val( 4S) 1.86925 -0.75339 118 Br 8 S Ryd( 5S) 0.00016 19.06295 119 Br 8 px Val( 4p) 1.71303 -0.36783 120 Br 8 px Ryd( 5p) 0.00009 0.65750 121 Br 8 py Val( 4p) 1.94922 -0.35524 122 Br 8 py Ryd( 5p) 0.00014 0.54984 123 Br 8 pz Val( 4p) 1.79441 -0.37414 124 Br 8 pz Ryd( 5p) 0.00024 0.60020 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48797 9.99968 7.47736 0.01093 17.48797 Cl 2 -0.48797 9.99968 7.47736 0.01093 17.48797 Cl 3 -0.48797 9.99968 7.47736 0.01093 17.48797 Cl 4 -0.48797 9.99968 7.47736 0.01093 17.48797 Al 5 1.30248 9.99947 1.62344 0.07461 11.69752 Al 6 1.30249 9.99947 1.62344 0.07461 11.69751 Br 7 -0.32655 28.00000 7.32591 0.00063 35.32655 Br 8 -0.32655 28.00000 7.32591 0.00063 35.32655 ======================================================================= * Total * 0.00000 115.99767 47.80814 0.19419 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80814 ( 99.6003% of 48) Natural Minimal Basis 163.80581 ( 99.8816% of 164) Natural Rydberg Basis 0.19419 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.88)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.88)3p( 5.59)3d( 0.01) Cl 3 [core]3S( 1.88)3p( 5.59)3d( 0.01) Cl 4 [core]3S( 1.88)3p( 5.59)3d( 0.01) Al 5 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 6 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 7 [core]4S( 1.87)4p( 5.46) Br 8 [core]4S( 1.87)4p( 5.46) 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) 1.90 162.95487 1.04513 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 46.95722 ( 97.828% of 48) ================== ============================ Total Lewis 162.95487 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86426 ( 0.527% of 164) Rydberg non-Lewis 0.18087 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04513 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97621) BD ( 1)Cl 1 -Al 5 ( 82.79%) 0.9099*Cl 1 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 -0.5406 -0.0071 0.0000 -0.4223 0.0106 0.0000 0.7253 -0.0236 0.0000 0.0001 0.0000 0.0391 0.0000 0.0000 0.0226 0.0257 ( 17.21%) 0.4148*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0177 0.0000 0.4276 0.0240 0.0000 -0.6958 -0.0416 0.0000 -0.0001 0.0000 0.1189 0.0000 0.0000 0.0853 0.0698 2. (1.97621) BD ( 1)Cl 2 -Al 5 ( 82.79%) 0.9099*Cl 2 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 0.5406 0.0071 0.0000 0.4224 -0.0106 0.0000 0.7252 -0.0236 0.0000 0.0001 0.0000 0.0391 0.0000 0.0000 -0.0226 -0.0257 ( 17.21%) 0.4148*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0177 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 -0.0001 0.0000 0.1189 0.0000 0.0000 -0.0853 -0.0698 3. (1.97621) BD ( 1)Cl 3 -Al 6 ( 82.79%) 0.9099*Cl 3 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 -0.5406 -0.0071 0.0000 0.4223 -0.0106 0.0000 0.7253 -0.0236 0.0000 0.0001 0.0000 -0.0391 0.0000 0.0000 0.0226 0.0257 ( 17.21%) 0.4148*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0177 0.0000 -0.4276 -0.0240 0.0000 -0.6958 -0.0416 0.0000 -0.0001 0.0000 -0.1189 0.0000 0.0000 0.0853 0.0698 4. (1.97621) BD ( 1)Cl 4 -Al 6 ( 82.79%) 0.9099*Cl 4 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 0.5406 0.0071 0.0000 -0.4224 0.0106 0.0000 0.7252 -0.0236 0.0000 0.0001 0.0000 -0.0391 0.0000 0.0000 -0.0226 -0.0257 ( 17.21%) 0.4148*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0177 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 -0.0001 0.0000 -0.1189 0.0000 0.0000 -0.0853 -0.0698 5. (1.96180) BD ( 1)Al 5 -Br 7 ( 14.39%) 0.3794*Al 5 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1456 0.0000 -0.0829 -0.0517 ( 85.61%) 0.9252*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0057 6. (1.96180) BD ( 1)Al 5 -Br 8 ( 14.39%) 0.3794*Al 5 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1456 0.0000 -0.0829 -0.0517 ( 85.61%) 0.9252*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5594 0.0057 7. (1.96180) BD ( 1)Al 6 -Br 7 ( 14.39%) 0.3794*Al 6 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1456 0.0000 0.0829 0.0517 ( 85.61%) 0.9252*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0057 8. (1.96180) BD ( 1)Al 6 -Br 8 ( 14.39%) 0.3794*Al 6 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1456 0.0000 0.0829 0.0517 ( 85.61%) 0.9252*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5594 -0.0057 9. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 1 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 11. (1.99997) CR ( 3)Cl 1 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 12. (1.99995) CR ( 4)Cl 1 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 13. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 2 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 16. (1.99997) CR ( 3)Cl 2 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 17. (1.99995) CR ( 4)Cl 2 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 18. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99977) CR ( 2)Cl 3 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 3 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 3 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 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99977) CR ( 2)Cl 4 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 4 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 4 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 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Al 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 30. (1.99962) CR ( 2)Al 5 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 31. (1.99994) CR ( 3)Al 5 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 32. (1.99997) CR ( 4)Al 5 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 33. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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 35. (1.99962) CR ( 2)Al 6 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 36. (1.99994) CR ( 3)Al 6 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 37. (1.99997) CR ( 4)Al 6 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 38. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 39. (1.98278) LP ( 1)Cl 1 s( 70.63%)p 0.42( 29.34%)d 0.00( 0.02%) 0.0000 -0.0004 0.8404 -0.0040 -0.0001 -0.2366 0.0046 0.0002 0.4872 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 40. (1.93041) LP ( 2)Cl 1 s( 0.12%)p99.99( 99.80%)d 0.68( 0.08%) 0.0000 0.0000 0.0342 0.0005 0.0000 -0.8742 -0.0097 0.0000 -0.4835 -0.0051 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0247 0.0003 41. (1.92400) LP ( 3)Cl 1 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 -0.0001 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 42. (1.98278) LP ( 1)Cl 2 s( 70.63%)p 0.42( 29.34%)d 0.00( 0.02%) 0.0000 -0.0004 0.8404 -0.0040 -0.0001 -0.2367 0.0046 -0.0002 -0.4872 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 43. (1.93041) LP ( 2)Cl 2 s( 0.12%)p99.99( 99.80%)d 0.68( 0.08%) 0.0000 0.0000 0.0342 0.0005 0.0000 -0.8741 -0.0097 0.0000 0.4836 0.0051 0.0000 0.0001 0.0000 -0.0139 0.0000 0.0000 -0.0247 0.0003 44. (1.92400) LP ( 3)Cl 2 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 -0.0001 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 45. (1.98278) LP ( 1)Cl 3 s( 70.63%)p 0.42( 29.34%)d 0.00( 0.02%) 0.0000 -0.0004 0.8404 -0.0040 0.0001 0.2366 -0.0046 0.0002 0.4872 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 46. (1.93041) LP ( 2)Cl 3 s( 0.12%)p99.99( 99.80%)d 0.68( 0.08%) 0.0000 0.0000 0.0342 0.0005 0.0000 0.8742 0.0097 0.0000 -0.4835 -0.0051 0.0000 -0.0001 0.0000 -0.0139 0.0000 0.0000 -0.0247 0.0003 47. (1.92400) LP ( 3)Cl 3 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 -0.0001 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 48. (1.98278) LP ( 1)Cl 4 s( 70.63%)p 0.42( 29.34%)d 0.00( 0.02%) 0.0000 -0.0004 0.8404 -0.0040 0.0001 0.2367 -0.0046 -0.0002 -0.4872 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 49. (1.93042) LP ( 2)Cl 4 s( 0.12%)p99.99( 99.80%)d 0.68( 0.08%) 0.0000 0.0000 0.0342 0.0005 0.0000 0.8741 0.0097 0.0000 0.4836 0.0051 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 -0.0247 0.0003 50. (1.92400) LP ( 3)Cl 4 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 -0.0001 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 51. (1.97897) LP ( 1)Br 7 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6116 0.0008 52. (1.94923) LP ( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0000 0.0000 53. (1.97897) LP ( 1)Br 8 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0033 0.0000 0.0000 -0.0001 0.0000 0.6116 -0.0008 54. (1.94923) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0018 0.0001 0.0000 55. (0.00044) RY*( 1)Cl 1 s( 68.09%)p 0.33( 22.41%)d 0.14( 9.50%) 0.0000 0.0000 -0.0015 0.8252 0.0000 -0.0085 0.3325 0.0000 0.0033 -0.3369 0.0000 0.0000 0.0000 -0.3057 0.0000 0.0000 0.0197 -0.0338 56. (0.00015) RY*( 2)Cl 1 s( 1.06%)p64.70( 68.87%)d28.25( 30.07%) 0.0000 0.0000 -0.0016 0.1032 0.0000 -0.0096 -0.8025 0.0000 0.0039 -0.2112 0.0000 0.0000 0.0000 -0.3312 0.0000 0.0000 0.4367 -0.0182 57. (0.00015) RY*( 3)Cl 1 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0188 0.9470 0.0000 0.3023 -0.1068 0.0000 0.0000 58. (0.00012) RY*( 4)Cl 1 s( 0.08%)p99.99( 42.92%)d99.99( 57.00%) 0.0000 0.0000 0.0001 0.0291 0.0000 0.0244 -0.3354 0.0000 0.0114 -0.5621 0.0000 0.0000 -0.0001 0.3082 0.0000 0.0000 -0.6680 -0.1695 59. (0.00009) RY*( 5)Cl 1 s( 0.00%)p 1.00( 9.12%)d 9.97( 90.88%) 60. (0.00005) RY*( 6)Cl 1 s( 2.01%)p18.36( 36.82%)d30.51( 61.18%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 1.24%)d79.65( 98.76%) 62. (0.00001) RY*( 8)Cl 1 s( 27.61%)p 0.87( 23.98%)d 1.75( 48.41%) 63. (0.00001) RY*( 9)Cl 1 s( 1.16%)p 4.62( 5.36%)d80.52( 93.48%) 64. (0.00044) RY*( 1)Cl 2 s( 68.09%)p 0.33( 22.41%)d 0.14( 9.50%) 0.0000 0.0000 -0.0015 0.8252 0.0000 -0.0085 0.3325 0.0000 -0.0033 0.3368 0.0000 0.0000 0.0000 0.3057 0.0000 0.0000 0.0198 -0.0338 65. (0.00015) RY*( 2)Cl 2 s( 1.06%)p64.72( 68.88%)d28.24( 30.06%) 0.0000 0.0000 -0.0016 0.1032 0.0000 -0.0096 -0.8025 0.0000 -0.0039 0.2114 0.0000 0.0000 0.0000 0.3310 0.0000 0.0000 0.4367 -0.0183 66. (0.00015) RY*( 3)Cl 2 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0188 0.9470 0.0000 0.3024 0.1067 0.0000 0.0000 67. (0.00012) RY*( 4)Cl 2 s( 0.08%)p99.99( 42.90%)d99.99( 57.01%) 0.0000 0.0000 0.0001 0.0291 0.0000 0.0244 -0.3352 0.0000 -0.0114 0.5621 0.0000 0.0000 0.0000 -0.3080 0.0000 0.0001 -0.6682 -0.1695 68. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 69. (0.00005) RY*( 6)Cl 2 s( 2.01%)p18.36( 36.82%)d30.51( 61.18%) 70. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 1.24%)d79.63( 98.76%) 71. (0.00001) RY*( 8)Cl 2 s( 27.61%)p 0.87( 23.98%)d 1.75( 48.41%) 72. (0.00001) RY*( 9)Cl 2 s( 1.16%)p 4.61( 5.36%)d80.46( 93.48%) 73. (0.00044) RY*( 1)Cl 3 s( 68.09%)p 0.33( 22.41%)d 0.14( 9.50%) 0.0000 0.0000 -0.0015 0.8252 0.0000 0.0085 -0.3325 0.0000 0.0033 -0.3369 0.0000 0.0000 0.0000 0.3057 0.0000 0.0000 0.0197 -0.0338 74. (0.00015) RY*( 2)Cl 3 s( 1.06%)p64.71( 68.87%)d28.25( 30.07%) 0.0000 0.0000 -0.0016 0.1032 0.0000 0.0096 0.8025 0.0000 0.0039 -0.2112 0.0000 0.0000 0.0000 0.3312 0.0000 0.0000 0.4367 -0.0182 75. (0.00015) RY*( 3)Cl 3 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0188 0.9470 0.0000 -0.3023 -0.1068 0.0000 0.0000 76. (0.00012) RY*( 4)Cl 3 s( 0.08%)p99.99( 42.92%)d99.99( 57.00%) 0.0000 0.0000 0.0001 0.0291 0.0000 -0.0244 0.3354 0.0000 0.0114 -0.5621 0.0000 0.0000 0.0000 -0.3082 0.0000 0.0001 -0.6680 -0.1695 77. (0.00009) RY*( 5)Cl 3 s( 0.00%)p 1.00( 9.12%)d 9.97( 90.88%) 78. (0.00005) RY*( 6)Cl 3 s( 2.01%)p18.36( 36.82%)d30.51( 61.18%) 79. (0.00001) RY*( 7)Cl 3 s( 0.00%)p 1.00( 1.24%)d79.65( 98.76%) 80. (0.00001) RY*( 8)Cl 3 s( 27.61%)p 0.87( 23.98%)d 1.75( 48.41%) 81. (0.00001) RY*( 9)Cl 3 s( 1.16%)p 4.62( 5.36%)d80.52( 93.48%) 82. (0.00044) RY*( 1)Cl 4 s( 68.09%)p 0.33( 22.41%)d 0.14( 9.50%) 0.0000 0.0000 -0.0015 0.8252 0.0000 0.0085 -0.3325 0.0000 -0.0033 0.3368 0.0000 0.0000 0.0000 -0.3057 0.0000 0.0000 0.0198 -0.0338 83. (0.00015) RY*( 2)Cl 4 s( 1.06%)p64.72( 68.88%)d28.24( 30.06%) 0.0000 0.0000 -0.0016 0.1032 0.0000 0.0096 0.8025 0.0000 -0.0039 0.2114 0.0000 0.0000 0.0000 -0.3310 0.0000 0.0000 0.4367 -0.0183 84. (0.00015) RY*( 3)Cl 4 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0188 0.9470 0.0000 -0.3024 0.1067 0.0000 0.0000 85. (0.00012) RY*( 4)Cl 4 s( 0.08%)p99.99( 42.90%)d99.99( 57.01%) 0.0000 0.0000 0.0001 0.0291 0.0000 -0.0244 0.3352 0.0000 -0.0114 0.5621 0.0000 0.0000 0.0001 0.3080 0.0000 0.0001 -0.6682 -0.1695 86. (0.00009) RY*( 5)Cl 4 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 87. (0.00005) RY*( 6)Cl 4 s( 2.01%)p18.36( 36.82%)d30.51( 61.18%) 88. (0.00001) RY*( 7)Cl 4 s( 0.00%)p 1.00( 1.24%)d79.63( 98.76%) 89. (0.00001) RY*( 8)Cl 4 s( 27.61%)p 0.87( 23.98%)d 1.75( 48.41%) 90. (0.00001) RY*( 9)Cl 4 s( 1.16%)p 4.61( 5.36%)d80.46( 93.48%) 91. (0.02354) RY*( 1)Al 5 s( 0.37%)p40.63( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0348 0.0496 0.0000 -0.1988 0.3311 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0001 -0.0001 0.8676 0.3075 92. (0.02114) RY*( 2)Al 5 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2124 0.3894 -0.0001 0.8962 -0.0001 0.0001 0.0000 93. (0.01920) RY*( 3)Al 5 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 0.1730 -0.5414 0.0000 0.0000 0.0000 0.8228 0.0001 0.0000 0.0001 0.0000 94. (0.00954) RY*( 4)Al 5 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 0.0001 1.0000 0.0001 0.0001 95. (0.00412) RY*( 5)Al 5 s( 0.00%)p 1.00( 70.52%)d 0.42( 29.48%) 0.0000 0.0000 0.0001 0.0009 0.0000 -0.0001 0.0025 0.0000 -0.0426 -0.8387 0.0000 0.0000 -0.0001 -0.5429 0.0000 0.0000 -0.0019 0.0023 96. (0.00409) RY*( 6)Al 5 s( 5.11%)p 8.07( 41.24%)d10.50( 53.65%) 0.0000 0.0000 0.0185 0.2253 0.0000 -0.0213 0.6418 0.0000 0.0002 0.0033 0.0000 0.0000 -0.0001 0.0022 0.0000 0.0000 -0.4642 0.5666 97. (0.00324) RY*( 7)Al 5 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 -0.0001 0.0000 0.0275 0.9192 0.0000 -0.3928 0.0000 0.0000 0.0000 98. (0.00204) RY*( 8)Al 5 s( 1.20%)p39.28( 47.33%)d42.71( 51.47%) 0.0000 0.0000 0.0108 0.1092 0.0000 -0.0664 -0.6847 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0148 0.7173 99. (0.00101) RY*( 9)Al 5 s( 93.30%)p 0.01( 0.87%)d 0.06( 5.83%) 0.0000 0.0000 -0.0102 0.9659 0.0000 -0.0214 -0.0907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 -0.2343 100. (0.02354) RY*( 1)Al 6 s( 0.37%)p40.63( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0348 0.0496 0.0000 0.1988 -0.3311 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.8676 0.3075 101. (0.02114) RY*( 2)Al 6 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2124 -0.3894 -0.0001 0.8963 0.0001 0.0001 0.0000 102. (0.01920) RY*( 3)Al 6 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 -0.1730 0.5414 0.0000 0.0000 0.0000 0.8228 0.0001 0.0000 -0.0001 0.0000 103. (0.00954) RY*( 4)Al 6 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 -0.0001 1.0000 0.0001 0.0001 104. (0.00412) RY*( 5)Al 6 s( 0.00%)p 1.00( 70.52%)d 0.42( 29.48%) 0.0000 0.0000 0.0001 0.0009 0.0000 0.0001 -0.0023 0.0000 -0.0426 -0.8387 0.0000 0.0000 -0.0001 0.5429 0.0000 0.0000 -0.0018 0.0022 105. (0.00409) RY*( 6)Al 6 s( 5.11%)p 8.07( 41.24%)d10.50( 53.65%) 0.0000 0.0000 0.0185 0.2253 0.0000 0.0213 -0.6418 0.0000 0.0002 0.0031 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.4642 0.5666 106. (0.00324) RY*( 7)Al 6 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 -0.0001 0.0000 0.0275 0.9192 0.0000 0.3928 0.0000 0.0000 0.0000 107. (0.00204) RY*( 8)Al 6 s( 1.21%)p39.27( 47.33%)d42.70( 51.47%) 0.0000 0.0000 0.0108 0.1093 0.0000 0.0664 0.6847 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0148 0.7173 108. (0.00101) RY*( 9)Al 6 s( 93.30%)p 0.01( 0.87%)d 0.06( 5.83%) 0.0000 0.0000 -0.0102 0.9659 0.0000 0.0214 0.0907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 -0.2344 109. (0.00026) RY*( 1)Br 7 s( 35.73%)p 1.80( 64.27%) -0.0046 0.5977 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8017 110. (0.00013) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0018 1.0000 0.0000 0.0000 111. (0.00008) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00000) RY*( 4)Br 7 s( 64.27%)p 0.56( 35.73%) 113. (0.00026) RY*( 1)Br 8 s( 35.73%)p 1.80( 64.27%) -0.0046 0.5977 0.0000 0.0000 0.0000 0.0002 0.0016 -0.8017 114. (0.00013) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0018 1.0000 0.0000 0.0002 115. (0.00008) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00000) RY*( 4)Br 8 s( 64.27%)p 0.56( 35.73%) 117. (0.08076) BD*( 1)Cl 1 -Al 5 ( 17.21%) 0.4148*Cl 1 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 0.5406 0.0071 0.0000 0.4223 -0.0106 0.0000 -0.7253 0.0236 0.0000 -0.0001 0.0000 -0.0391 0.0000 0.0000 -0.0226 -0.0257 ( 82.79%) -0.9099*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0177 0.0000 -0.4276 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0001 0.0000 -0.1189 0.0000 0.0000 -0.0853 -0.0698 118. (0.08075) BD*( 1)Cl 2 -Al 5 ( 17.21%) 0.4148*Cl 2 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 -0.5406 -0.0071 0.0000 -0.4224 0.0106 0.0000 -0.7252 0.0236 0.0000 -0.0001 0.0000 -0.0391 0.0000 0.0000 0.0226 0.0257 ( 82.79%) -0.9099*Al 5 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0177 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0001 0.0000 -0.1189 0.0000 0.0000 0.0853 0.0698 119. (0.08076) BD*( 1)Cl 3 -Al 6 ( 17.21%) 0.4148*Cl 3 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 0.5406 0.0071 0.0000 -0.4223 0.0106 0.0000 -0.7253 0.0236 0.0000 -0.0001 0.0000 0.0391 0.0000 0.0000 -0.0226 -0.0257 ( 82.79%) -0.9099*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0177 0.0000 0.4276 0.0240 0.0000 0.6958 0.0416 0.0000 0.0001 0.0000 0.1189 0.0000 0.0000 -0.0853 -0.0698 120. (0.08075) BD*( 1)Cl 4 -Al 6 ( 17.21%) 0.4148*Cl 4 s( 29.23%)p 2.41( 70.50%)d 0.01( 0.27%) 0.0000 0.0000 -0.5406 -0.0071 0.0000 0.4224 -0.0106 0.0000 -0.7252 0.0236 0.0000 -0.0001 0.0000 0.0391 0.0000 0.0000 0.0226 0.0257 ( 82.79%) -0.9099*Al 6 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0177 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0001 0.0000 0.1189 0.0000 0.0000 0.0853 0.0698 121. (0.13531) BD*( 1)Al 5 -Br 7 ( 85.61%) 0.9252*Al 5 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1456 0.0000 -0.0829 -0.0517 ( 14.39%) -0.3794*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0057 122. (0.13531) BD*( 1)Al 5 -Br 8 ( 85.61%) 0.9252*Al 5 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 0.0007 -0.4416 -0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0001 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1456 0.0000 -0.0829 -0.0517 ( 14.39%) -0.3794*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 0.7071 -0.0017 -0.0001 0.0000 0.5594 0.0057 123. (0.13531) BD*( 1)Al 6 -Br 7 ( 85.61%) 0.9252*Al 6 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1456 0.0000 0.0829 0.0517 ( 14.39%) -0.3794*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0057 124. (0.13531) BD*( 1)Al 6 -Br 8 ( 85.61%) 0.9252*Al 6 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.07%) 0.0000 -0.0007 0.4416 0.0252 0.0002 -0.5429 -0.0107 0.0000 -0.0001 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1456 0.0000 0.0829 0.0517 ( 14.39%) -0.3794*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7071 -0.0017 0.0001 0.0000 -0.5594 -0.0057 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)Cl 1 -Al 5 90.0 299.0 90.0 300.4 1.4 90.0 121.5 2.4 2. BD ( 1)Cl 2 -Al 5 90.0 60.9 90.0 59.6 1.4 90.0 238.5 2.4 3. BD ( 1)Cl 3 -Al 6 90.0 241.0 90.0 239.6 1.4 90.0 58.5 2.4 4. BD ( 1)Cl 4 -Al 6 90.0 119.1 90.0 120.4 1.4 90.0 301.5 2.4 5. BD ( 1)Al 5 -Br 7 135.9 0.0 142.9 0.0 7.0 51.3 180.0 7.2 6. BD ( 1)Al 5 -Br 8 44.1 0.0 37.1 0.0 7.0 128.7 180.0 7.2 7. BD ( 1)Al 6 -Br 7 135.9 180.0 142.9 180.0 7.0 51.3 0.0 7.2 8. BD ( 1)Al 6 -Br 8 44.1 180.0 37.1 180.0 7.0 128.7 0.0 7.2 39. LP ( 1)Cl 1 -- -- 90.0 115.9 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 208.9 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 90.0 244.1 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 151.1 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Cl 3 -- -- 90.0 64.1 -- -- -- -- 46. LP ( 2)Cl 3 -- -- 90.0 331.1 -- -- -- -- 47. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 48. LP ( 1)Cl 4 -- -- 90.0 295.9 -- -- -- -- 49. LP ( 2)Cl 4 -- -- 90.0 28.9 -- -- -- -- 50. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 51. LP ( 1)Br 7 -- -- 180.0 0.0 -- -- -- -- 52. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 53. LP ( 1)Br 8 -- -- 0.0 0.0 -- -- -- -- 54. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 121. BD*( 1)Al 5 -Br 7 135.9 0.0 142.9 0.0 7.0 51.3 180.0 7.2 122. BD*( 1)Al 5 -Br 8 44.1 0.0 37.1 0.0 7.0 128.7 180.0 7.2 123. BD*( 1)Al 6 -Br 7 135.9 180.0 142.9 180.0 7.0 51.3 0.0 7.2 124. BD*( 1)Al 6 -Br 8 44.1 180.0 37.1 180.0 7.0 128.7 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)Cl 1 -Al 5 / 93. RY*( 3)Al 5 0.90 1.22 0.030 1. BD ( 1)Cl 1 -Al 5 /118. BD*( 1)Cl 2 -Al 5 0.84 0.83 0.024 1. BD ( 1)Cl 1 -Al 5 /121. BD*( 1)Al 5 -Br 7 1.78 0.73 0.033 1. BD ( 1)Cl 1 -Al 5 /122. BD*( 1)Al 5 -Br 8 1.78 0.73 0.033 2. BD ( 1)Cl 2 -Al 5 / 93. RY*( 3)Al 5 0.90 1.22 0.030 2. BD ( 1)Cl 2 -Al 5 /117. BD*( 1)Cl 1 -Al 5 0.84 0.83 0.024 2. BD ( 1)Cl 2 -Al 5 /121. BD*( 1)Al 5 -Br 7 1.78 0.73 0.033 2. BD ( 1)Cl 2 -Al 5 /122. BD*( 1)Al 5 -Br 8 1.78 0.73 0.033 3. BD ( 1)Cl 3 -Al 6 /102. RY*( 3)Al 6 0.90 1.22 0.030 3. BD ( 1)Cl 3 -Al 6 /120. BD*( 1)Cl 4 -Al 6 0.84 0.83 0.024 3. BD ( 1)Cl 3 -Al 6 /123. BD*( 1)Al 6 -Br 7 1.78 0.73 0.033 3. BD ( 1)Cl 3 -Al 6 /124. BD*( 1)Al 6 -Br 8 1.78 0.73 0.033 4. BD ( 1)Cl 4 -Al 6 /102. RY*( 3)Al 6 0.90 1.22 0.030 4. BD ( 1)Cl 4 -Al 6 /119. BD*( 1)Cl 3 -Al 6 0.84 0.83 0.024 4. BD ( 1)Cl 4 -Al 6 /123. BD*( 1)Al 6 -Br 7 1.78 0.73 0.033 4. BD ( 1)Cl 4 -Al 6 /124. BD*( 1)Al 6 -Br 8 1.78 0.73 0.033 5. BD ( 1)Al 5 -Br 7 /105. RY*( 6)Al 6 0.56 0.85 0.020 5. BD ( 1)Al 5 -Br 7 /117. BD*( 1)Cl 1 -Al 5 1.84 0.64 0.031 5. BD ( 1)Al 5 -Br 7 /118. BD*( 1)Cl 2 -Al 5 1.84 0.64 0.031 5. BD ( 1)Al 5 -Br 7 /119. BD*( 1)Cl 3 -Al 6 0.52 0.64 0.016 5. BD ( 1)Al 5 -Br 7 /120. BD*( 1)Cl 4 -Al 6 0.52 0.64 0.016 5. BD ( 1)Al 5 -Br 7 /122. BD*( 1)Al 5 -Br 8 3.07 0.53 0.037 5. BD ( 1)Al 5 -Br 7 /123. BD*( 1)Al 6 -Br 7 0.63 0.53 0.017 5. BD ( 1)Al 5 -Br 7 /124. BD*( 1)Al 6 -Br 8 2.11 0.53 0.031 6. BD ( 1)Al 5 -Br 8 /105. RY*( 6)Al 6 0.56 0.85 0.020 6. BD ( 1)Al 5 -Br 8 /117. BD*( 1)Cl 1 -Al 5 1.84 0.64 0.031 6. BD ( 1)Al 5 -Br 8 /118. BD*( 1)Cl 2 -Al 5 1.84 0.64 0.031 6. BD ( 1)Al 5 -Br 8 /119. BD*( 1)Cl 3 -Al 6 0.52 0.64 0.016 6. BD ( 1)Al 5 -Br 8 /120. BD*( 1)Cl 4 -Al 6 0.52 0.64 0.016 6. BD ( 1)Al 5 -Br 8 /121. BD*( 1)Al 5 -Br 7 3.07 0.53 0.037 6. BD ( 1)Al 5 -Br 8 /123. BD*( 1)Al 6 -Br 7 2.11 0.53 0.031 6. BD ( 1)Al 5 -Br 8 /124. BD*( 1)Al 6 -Br 8 0.63 0.53 0.017 7. BD ( 1)Al 6 -Br 7 / 96. RY*( 6)Al 5 0.56 0.85 0.020 7. BD ( 1)Al 6 -Br 7 /117. BD*( 1)Cl 1 -Al 5 0.52 0.64 0.016 7. BD ( 1)Al 6 -Br 7 /118. BD*( 1)Cl 2 -Al 5 0.52 0.64 0.016 7. BD ( 1)Al 6 -Br 7 /119. BD*( 1)Cl 3 -Al 6 1.84 0.64 0.031 7. BD ( 1)Al 6 -Br 7 /120. BD*( 1)Cl 4 -Al 6 1.84 0.64 0.031 7. BD ( 1)Al 6 -Br 7 /121. BD*( 1)Al 5 -Br 7 0.63 0.53 0.017 7. BD ( 1)Al 6 -Br 7 /122. BD*( 1)Al 5 -Br 8 2.11 0.53 0.031 7. BD ( 1)Al 6 -Br 7 /124. BD*( 1)Al 6 -Br 8 3.07 0.53 0.037 8. BD ( 1)Al 6 -Br 8 / 96. RY*( 6)Al 5 0.56 0.85 0.020 8. BD ( 1)Al 6 -Br 8 /117. BD*( 1)Cl 1 -Al 5 0.52 0.64 0.016 8. BD ( 1)Al 6 -Br 8 /118. BD*( 1)Cl 2 -Al 5 0.52 0.64 0.016 8. BD ( 1)Al 6 -Br 8 /119. BD*( 1)Cl 3 -Al 6 1.84 0.64 0.031 8. BD ( 1)Al 6 -Br 8 /120. BD*( 1)Cl 4 -Al 6 1.84 0.64 0.031 8. BD ( 1)Al 6 -Br 8 /121. BD*( 1)Al 5 -Br 7 2.11 0.53 0.031 8. BD ( 1)Al 6 -Br 8 /122. BD*( 1)Al 5 -Br 8 0.63 0.53 0.017 8. BD ( 1)Al 6 -Br 8 /123. BD*( 1)Al 6 -Br 7 3.07 0.53 0.037 10. CR ( 2)Cl 1 / 91. RY*( 1)Al 5 0.62 10.40 0.072 10. CR ( 2)Cl 1 / 93. RY*( 3)Al 5 1.78 10.36 0.122 10. CR ( 2)Cl 1 / 95. RY*( 5)Al 5 0.56 10.14 0.067 15. CR ( 2)Cl 2 / 91. RY*( 1)Al 5 0.62 10.40 0.072 15. CR ( 2)Cl 2 / 93. RY*( 3)Al 5 1.78 10.36 0.122 15. CR ( 2)Cl 2 / 95. RY*( 5)Al 5 0.56 10.14 0.067 20. CR ( 2)Cl 3 /100. RY*( 1)Al 6 0.62 10.40 0.072 20. CR ( 2)Cl 3 /102. RY*( 3)Al 6 1.78 10.36 0.122 20. CR ( 2)Cl 3 /104. RY*( 5)Al 6 0.56 10.14 0.067 25. CR ( 2)Cl 4 /100. RY*( 1)Al 6 0.62 10.40 0.072 25. CR ( 2)Cl 4 /102. RY*( 3)Al 6 1.78 10.36 0.122 25. CR ( 2)Cl 4 /104. RY*( 5)Al 6 0.56 10.14 0.067 30. CR ( 2)Al 5 /123. BD*( 1)Al 6 -Br 7 0.60 4.79 0.049 30. CR ( 2)Al 5 /124. BD*( 1)Al 6 -Br 8 0.60 4.79 0.049 35. CR ( 2)Al 6 /121. BD*( 1)Al 5 -Br 7 0.60 4.79 0.049 35. CR ( 2)Al 6 /122. BD*( 1)Al 5 -Br 8 0.60 4.79 0.049 39. LP ( 1)Cl 1 / 91. RY*( 1)Al 5 0.76 1.42 0.029 39. LP ( 1)Cl 1 / 93. RY*( 3)Al 5 2.04 1.38 0.047 39. LP ( 1)Cl 1 / 95. RY*( 5)Al 5 0.92 1.16 0.029 39. LP ( 1)Cl 1 /118. BD*( 1)Cl 2 -Al 5 1.11 0.99 0.030 40. LP ( 2)Cl 1 / 91. RY*( 1)Al 5 2.55 0.87 0.043 40. LP ( 2)Cl 1 / 93. RY*( 3)Al 5 0.51 0.83 0.019 40. LP ( 2)Cl 1 /118. BD*( 1)Cl 2 -Al 5 6.26 0.45 0.047 40. LP ( 2)Cl 1 /121. BD*( 1)Al 5 -Br 7 3.30 0.34 0.031 40. LP ( 2)Cl 1 /122. BD*( 1)Al 5 -Br 8 3.30 0.34 0.031 41. LP ( 3)Cl 1 / 92. RY*( 2)Al 5 1.92 0.84 0.036 41. LP ( 3)Cl 1 / 94. RY*( 4)Al 5 2.03 0.80 0.036 41. LP ( 3)Cl 1 /121. BD*( 1)Al 5 -Br 7 6.71 0.34 0.044 41. LP ( 3)Cl 1 /122. BD*( 1)Al 5 -Br 8 6.71 0.34 0.044 42. LP ( 1)Cl 2 / 91. RY*( 1)Al 5 0.76 1.42 0.029 42. LP ( 1)Cl 2 / 93. RY*( 3)Al 5 2.04 1.38 0.047 42. LP ( 1)Cl 2 / 95. RY*( 5)Al 5 0.91 1.16 0.029 42. LP ( 1)Cl 2 / 96. RY*( 6)Al 5 0.50 1.21 0.022 42. LP ( 1)Cl 2 /117. BD*( 1)Cl 1 -Al 5 1.11 0.99 0.030 43. LP ( 2)Cl 2 / 91. RY*( 1)Al 5 2.55 0.87 0.043 43. LP ( 2)Cl 2 / 93. RY*( 3)Al 5 0.51 0.83 0.019 43. LP ( 2)Cl 2 /117. BD*( 1)Cl 1 -Al 5 6.26 0.45 0.047 43. LP ( 2)Cl 2 /121. BD*( 1)Al 5 -Br 7 3.30 0.34 0.031 43. LP ( 2)Cl 2 /122. BD*( 1)Al 5 -Br 8 3.30 0.34 0.031 44. LP ( 3)Cl 2 / 92. RY*( 2)Al 5 1.92 0.84 0.036 44. LP ( 3)Cl 2 / 94. RY*( 4)Al 5 2.03 0.80 0.036 44. LP ( 3)Cl 2 /121. BD*( 1)Al 5 -Br 7 6.71 0.34 0.044 44. LP ( 3)Cl 2 /122. BD*( 1)Al 5 -Br 8 6.71 0.34 0.044 45. LP ( 1)Cl 3 /100. RY*( 1)Al 6 0.76 1.42 0.029 45. LP ( 1)Cl 3 /102. RY*( 3)Al 6 2.04 1.38 0.047 45. LP ( 1)Cl 3 /104. RY*( 5)Al 6 0.92 1.16 0.029 45. LP ( 1)Cl 3 /120. BD*( 1)Cl 4 -Al 6 1.11 0.99 0.030 46. LP ( 2)Cl 3 /100. RY*( 1)Al 6 2.55 0.87 0.043 46. LP ( 2)Cl 3 /102. RY*( 3)Al 6 0.51 0.83 0.019 46. LP ( 2)Cl 3 /120. BD*( 1)Cl 4 -Al 6 6.26 0.45 0.047 46. LP ( 2)Cl 3 /123. BD*( 1)Al 6 -Br 7 3.30 0.34 0.031 46. LP ( 2)Cl 3 /124. BD*( 1)Al 6 -Br 8 3.30 0.34 0.031 47. LP ( 3)Cl 3 /101. RY*( 2)Al 6 1.92 0.84 0.036 47. LP ( 3)Cl 3 /103. RY*( 4)Al 6 2.03 0.80 0.036 47. LP ( 3)Cl 3 /123. BD*( 1)Al 6 -Br 7 6.71 0.34 0.044 47. LP ( 3)Cl 3 /124. BD*( 1)Al 6 -Br 8 6.71 0.34 0.044 48. LP ( 1)Cl 4 /100. RY*( 1)Al 6 0.76 1.42 0.029 48. LP ( 1)Cl 4 /102. RY*( 3)Al 6 2.04 1.38 0.047 48. LP ( 1)Cl 4 /104. RY*( 5)Al 6 0.91 1.16 0.029 48. LP ( 1)Cl 4 /105. RY*( 6)Al 6 0.50 1.21 0.022 48. LP ( 1)Cl 4 /119. BD*( 1)Cl 3 -Al 6 1.11 0.99 0.030 49. LP ( 2)Cl 4 /100. RY*( 1)Al 6 2.55 0.87 0.043 49. LP ( 2)Cl 4 /102. RY*( 3)Al 6 0.51 0.83 0.019 49. LP ( 2)Cl 4 /119. BD*( 1)Cl 3 -Al 6 6.26 0.45 0.047 49. LP ( 2)Cl 4 /123. BD*( 1)Al 6 -Br 7 3.30 0.34 0.031 49. LP ( 2)Cl 4 /124. BD*( 1)Al 6 -Br 8 3.30 0.34 0.031 50. LP ( 3)Cl 4 /101. RY*( 2)Al 6 1.92 0.84 0.036 50. LP ( 3)Cl 4 /103. RY*( 4)Al 6 2.03 0.80 0.036 50. LP ( 3)Cl 4 /123. BD*( 1)Al 6 -Br 7 6.71 0.34 0.044 50. LP ( 3)Cl 4 /124. BD*( 1)Al 6 -Br 8 6.71 0.34 0.044 51. LP ( 1)Br 7 / 92. RY*( 2)Al 5 1.31 1.10 0.034 51. LP ( 1)Br 7 /101. RY*( 2)Al 6 1.31 1.10 0.034 51. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.93 8.93 0.082 51. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.94 11.93 0.095 52. LP ( 2)Br 7 /117. BD*( 1)Cl 1 -Al 5 2.66 0.46 0.031 52. LP ( 2)Br 7 /118. BD*( 1)Cl 2 -Al 5 2.66 0.46 0.031 52. LP ( 2)Br 7 /119. BD*( 1)Cl 3 -Al 6 2.66 0.46 0.031 52. LP ( 2)Br 7 /120. BD*( 1)Cl 4 -Al 6 2.66 0.46 0.031 53. LP ( 1)Br 8 / 92. RY*( 2)Al 5 1.31 1.10 0.034 53. LP ( 1)Br 8 /101. RY*( 2)Al 6 1.31 1.10 0.034 53. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.93 8.93 0.082 53. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.94 11.93 0.095 54. LP ( 2)Br 8 /117. BD*( 1)Cl 1 -Al 5 2.66 0.46 0.031 54. LP ( 2)Br 8 /118. BD*( 1)Cl 2 -Al 5 2.66 0.46 0.031 54. LP ( 2)Br 8 /119. BD*( 1)Cl 3 -Al 6 2.66 0.46 0.031 54. LP ( 2)Br 8 /120. BD*( 1)Cl 4 -Al 6 2.66 0.46 0.031 121. BD*( 1)Al 5 -Br 7 / 92. RY*( 2)Al 5 0.87 0.50 0.066 121. BD*( 1)Al 5 -Br 7 /109. RY*( 1)Br 7 0.88 8.33 0.294 121. BD*( 1)Al 5 -Br 7 /112. RY*( 4)Br 7 0.72 11.33 0.310 121. BD*( 1)Al 5 -Br 7 /117. BD*( 1)Cl 1 -Al 5 1.87 0.10 0.038 121. BD*( 1)Al 5 -Br 7 /118. BD*( 1)Cl 2 -Al 5 1.87 0.10 0.038 122. BD*( 1)Al 5 -Br 8 / 92. RY*( 2)Al 5 0.87 0.50 0.066 122. BD*( 1)Al 5 -Br 8 /113. RY*( 1)Br 8 0.88 8.33 0.294 122. BD*( 1)Al 5 -Br 8 /116. RY*( 4)Br 8 0.72 11.33 0.310 122. BD*( 1)Al 5 -Br 8 /117. BD*( 1)Cl 1 -Al 5 1.87 0.10 0.038 122. BD*( 1)Al 5 -Br 8 /118. BD*( 1)Cl 2 -Al 5 1.87 0.10 0.038 123. BD*( 1)Al 6 -Br 7 /101. RY*( 2)Al 6 0.87 0.50 0.066 123. BD*( 1)Al 6 -Br 7 /109. RY*( 1)Br 7 0.88 8.33 0.294 123. BD*( 1)Al 6 -Br 7 /112. RY*( 4)Br 7 0.72 11.33 0.310 123. BD*( 1)Al 6 -Br 7 /119. BD*( 1)Cl 3 -Al 6 1.87 0.10 0.038 123. BD*( 1)Al 6 -Br 7 /120. BD*( 1)Cl 4 -Al 6 1.87 0.10 0.038 124. BD*( 1)Al 6 -Br 8 /101. RY*( 2)Al 6 0.87 0.50 0.066 124. BD*( 1)Al 6 -Br 8 /113. RY*( 1)Br 8 0.88 8.33 0.294 124. BD*( 1)Al 6 -Br 8 /116. RY*( 4)Br 8 0.72 11.33 0.310 124. BD*( 1)Al 6 -Br 8 /119. BD*( 1)Cl 3 -Al 6 1.87 0.10 0.038 124. BD*( 1)Al 6 -Br 8 /120. BD*( 1)Cl 4 -Al 6 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)Cl 1 -Al 5 1.97621 -0.73053 121(g),122(g),93(g),118(g) 2. BD ( 1)Cl 2 -Al 5 1.97621 -0.73054 121(g),122(g),93(g),117(g) 3. BD ( 1)Cl 3 -Al 6 1.97621 -0.73053 123(g),124(g),102(g),120(g) 4. BD ( 1)Cl 4 -Al 6 1.97621 -0.73053 123(g),124(g),102(g),119(g) 5. BD ( 1)Al 5 -Br 7 1.96180 -0.53320 122(g),124(v),117(g),118(g) 123(g),105(v),120(v),119(v) 6. BD ( 1)Al 5 -Br 8 1.96180 -0.53320 121(g),123(v),117(g),118(g) 124(g),105(v),120(v),119(v) 7. BD ( 1)Al 6 -Br 7 1.96180 -0.53320 124(g),122(v),119(g),120(g) 121(g),96(v),118(v),117(v) 8. BD ( 1)Al 6 -Br 8 1.96180 -0.53320 123(g),121(v),119(g),120(g) 122(g),96(v),118(v),117(v) 9. CR ( 1)Cl 1 2.00000 -100.78230 10. CR ( 2)Cl 1 1.99977 -9.87101 93(v),91(v),95(v) 11. CR ( 3)Cl 1 1.99997 -7.22324 12. CR ( 4)Cl 1 1.99995 -7.22543 13. CR ( 5)Cl 1 1.99999 -7.22231 14. CR ( 1)Cl 2 2.00000 -100.78231 15. CR ( 2)Cl 2 1.99977 -9.87101 93(v),91(v),95(v) 16. CR ( 3)Cl 2 1.99997 -7.22324 17. CR ( 4)Cl 2 1.99995 -7.22543 18. CR ( 5)Cl 2 1.99999 -7.22231 19. CR ( 1)Cl 3 2.00000 -100.78230 20. CR ( 2)Cl 3 1.99977 -9.87101 102(v),100(v),104(v) 21. CR ( 3)Cl 3 1.99997 -7.22324 22. CR ( 4)Cl 3 1.99995 -7.22543 23. CR ( 5)Cl 3 1.99999 -7.22231 24. CR ( 1)Cl 4 2.00000 -100.78231 25. CR ( 2)Cl 4 1.99977 -9.87101 102(v),100(v),104(v) 26. CR ( 3)Cl 4 1.99997 -7.22324 27. CR ( 4)Cl 4 1.99995 -7.22543 28. CR ( 5)Cl 4 1.99999 -7.22231 29. CR ( 1)Al 5 2.00000 -55.58420 30. CR ( 2)Al 5 1.99962 -4.78885 123(v),124(v) 31. CR ( 3)Al 5 1.99994 -2.79868 32. CR ( 4)Al 5 1.99997 -2.79508 33. CR ( 5)Al 5 1.99993 -2.80041 34. CR ( 1)Al 6 2.00000 -55.58420 35. CR ( 2)Al 6 1.99962 -4.78885 121(v),122(v) 36. CR ( 3)Al 6 1.99994 -2.79868 37. CR ( 4)Al 6 1.99997 -2.79508 38. CR ( 5)Al 6 1.99993 -2.80041 39. LP ( 1)Cl 1 1.98278 -0.89001 93(v),118(v),95(v),91(v) 40. LP ( 2)Cl 1 1.93041 -0.34253 118(v),121(v),122(v),91(v) 93(v) 41. LP ( 3)Cl 1 1.92400 -0.34276 122(v),121(v),94(v),92(v) 42. LP ( 1)Cl 2 1.98278 -0.89001 93(v),117(v),95(v),91(v) 96(v) 43. LP ( 2)Cl 2 1.93041 -0.34253 117(v),121(v),122(v),91(v) 93(v) 44. LP ( 3)Cl 2 1.92400 -0.34276 122(v),121(v),94(v),92(v) 45. LP ( 1)Cl 3 1.98278 -0.89001 102(v),120(v),104(v),100(v) 46. LP ( 2)Cl 3 1.93041 -0.34253 120(v),124(v),123(v),100(v) 102(v) 47. LP ( 3)Cl 3 1.92400 -0.34276 123(v),124(v),103(v),101(v) 48. LP ( 1)Cl 4 1.98278 -0.89001 102(v),119(v),104(v),100(v) 105(v) 49. LP ( 2)Cl 4 1.93042 -0.34253 119(v),124(v),123(v),100(v) 102(v) 50. LP ( 3)Cl 4 1.92400 -0.34276 123(v),124(v),103(v),101(v) 51. LP ( 1)Br 7 1.97897 -0.60055 101(v),92(v),112(g),109(g) 52. LP ( 2)Br 7 1.94923 -0.35524 117(v),119(v),118(v),120(v) 53. LP ( 1)Br 8 1.97897 -0.60055 92(v),101(v),116(g),113(g) 54. LP ( 2)Br 8 1.94923 -0.35524 117(v),119(v),118(v),120(v) 55. RY*( 1)Cl 1 0.00044 0.82473 56. RY*( 2)Cl 1 0.00015 0.58050 57. RY*( 3)Cl 1 0.00015 0.56682 58. RY*( 4)Cl 1 0.00012 0.80533 59. RY*( 5)Cl 1 0.00009 0.80361 60. RY*( 6)Cl 1 0.00005 0.66043 61. RY*( 7)Cl 1 0.00001 0.85373 62. RY*( 8)Cl 1 0.00001 0.72462 63. RY*( 9)Cl 1 0.00001 0.83630 64. RY*( 1)Cl 2 0.00044 0.82473 65. RY*( 2)Cl 2 0.00015 0.58048 66. RY*( 3)Cl 2 0.00015 0.56683 67. RY*( 4)Cl 2 0.00012 0.80536 68. RY*( 5)Cl 2 0.00009 0.80360 69. RY*( 6)Cl 2 0.00005 0.66042 70. RY*( 7)Cl 2 0.00001 0.85373 71. RY*( 8)Cl 2 0.00001 0.72463 72. RY*( 9)Cl 2 0.00001 0.83629 73. RY*( 1)Cl 3 0.00044 0.82473 74. RY*( 2)Cl 3 0.00015 0.58050 75. RY*( 3)Cl 3 0.00015 0.56682 76. RY*( 4)Cl 3 0.00012 0.80533 77. RY*( 5)Cl 3 0.00009 0.80361 78. RY*( 6)Cl 3 0.00005 0.66043 79. RY*( 7)Cl 3 0.00001 0.85373 80. RY*( 8)Cl 3 0.00001 0.72462 81. RY*( 9)Cl 3 0.00001 0.83630 82. RY*( 1)Cl 4 0.00044 0.82473 83. RY*( 2)Cl 4 0.00015 0.58048 84. RY*( 3)Cl 4 0.00015 0.56683 85. RY*( 4)Cl 4 0.00012 0.80536 86. RY*( 5)Cl 4 0.00009 0.80359 87. RY*( 6)Cl 4 0.00005 0.66042 88. RY*( 7)Cl 4 0.00001 0.85373 89. RY*( 8)Cl 4 0.00001 0.72463 90. RY*( 9)Cl 4 0.00001 0.83629 91. RY*( 1)Al 5 0.02354 0.52794 92. RY*( 2)Al 5 0.02114 0.49679 93. RY*( 3)Al 5 0.01920 0.48799 94. RY*( 4)Al 5 0.00954 0.45224 95. RY*( 5)Al 5 0.00412 0.26760 96. RY*( 6)Al 5 0.00409 0.31809 97. RY*( 7)Al 5 0.00324 0.21694 98. RY*( 8)Al 5 0.00204 0.34849 99. RY*( 9)Al 5 0.00101 0.22519 100. RY*( 1)Al 6 0.02354 0.52794 101. RY*( 2)Al 6 0.02114 0.49679 102. RY*( 3)Al 6 0.01920 0.48799 103. RY*( 4)Al 6 0.00954 0.45224 104. RY*( 5)Al 6 0.00412 0.26760 105. RY*( 6)Al 6 0.00409 0.31809 106. RY*( 7)Al 6 0.00324 0.21694 107. RY*( 8)Al 6 0.00204 0.34849 108. RY*( 9)Al 6 0.00101 0.22519 109. RY*( 1)Br 7 0.00026 8.33341 110. RY*( 2)Br 7 0.00013 0.54984 111. RY*( 3)Br 7 0.00008 0.65760 112. RY*( 4)Br 7 0.00000 11.33129 113. RY*( 1)Br 8 0.00026 8.33331 114. RY*( 2)Br 8 0.00013 0.54984 115. RY*( 3)Br 8 0.00008 0.65760 116. RY*( 4)Br 8 0.00000 11.33139 117. BD*( 1)Cl 1 -Al 5 0.08076 0.10383 118. BD*( 1)Cl 2 -Al 5 0.08075 0.10383 119. BD*( 1)Cl 3 -Al 6 0.08076 0.10383 120. BD*( 1)Cl 4 -Al 6 0.08075 0.10383 121. BD*( 1)Al 5 -Br 7 0.13531 0.00154 124(v),122(g),123(g),117(g) 118(g),109(g),92(g),112(g) 122. BD*( 1)Al 5 -Br 8 0.13531 0.00154 123(v),121(g),124(g),117(g) 118(g),113(g),92(g),116(g) 123. BD*( 1)Al 6 -Br 7 0.13531 0.00153 122(v),124(g),121(g),119(g) 120(g),109(g),101(g),112(g) 124. BD*( 1)Al 6 -Br 8 0.13531 0.00154 121(v),123(g),122(g),119(g) 120(g),113(g),101(g),116(g) ------------------------------- Total Lewis 162.95487 ( 99.3627%) Valence non-Lewis 0.86426 ( 0.5270%) Rydberg non-Lewis 0.18087 ( 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 --- -6.0239 -5.5319 -3.2915 -0.0035 -0.0028 -0.0025 Low frequencies --- 14.2812 63.1933 86.1737 Diagonal vibrational polarizability: 103.1135784 78.6707832 47.8827154 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 -- 14.2812 63.1933 86.1723 Red. masses -- 40.9901 34.9689 47.7810 Frc consts -- 0.0049 0.0823 0.2090 IR Inten -- 0.3436 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 2 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 3 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 4 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 5 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 A A A Frequencies -- 86.7249 107.4918 111.0150 Red. masses -- 36.1731 44.4365 32.7393 Frc consts -- 0.1603 0.3025 0.2377 IR Inten -- 0.0000 4.5745 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 2 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 3 17 -0.45 0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 4 17 -0.45 -0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 5 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 6 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 125.4721 134.8128 138.4064 Red. masses -- 40.8765 47.0496 39.3528 Frc consts -- 0.3792 0.5038 0.4442 IR Inten -- 8.1940 0.0000 7.0329 Atom AN X Y Z X Y Z X Y Z 1 17 0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 2 17 0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 3 17 0.35 -0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 4 17 0.35 0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 5 13 -0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 6 13 -0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 0.00 7 35 -0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 35 -0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 10 11 12 A A A Frequencies -- 162.5061 196.2206 240.8445 Red. masses -- 53.6880 30.9202 36.9823 Frc consts -- 0.8353 0.7014 1.2639 IR Inten -- 0.0000 0.0000 100.2698 Atom AN X Y Z X Y Z X Y Z 1 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 2 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 3 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 4 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 5 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 6 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.48 0.00 0.00 7 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 A A A Frequencies -- 246.6400 340.9087 467.1821 Red. masses -- 36.4866 30.2313 30.6042 Frc consts -- 1.3077 2.0701 3.9355 IR Inten -- 0.0000 160.7744 345.4029 Atom AN X Y Z X Y Z X Y Z 1 17 0.11 -0.33 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 2 17 0.11 0.33 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 3 17 -0.11 -0.33 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 4 17 -0.11 0.33 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 5 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 6 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 493.8270 609.0387 617.2600 Red. masses -- 30.0760 29.1530 29.0935 Frc consts -- 4.3214 6.3712 6.5310 IR Inten -- 0.0000 0.0000 332.1122 Atom AN X Y Z X Y Z X Y Z 1 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 2 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 3 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 4 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 5 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 6 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 7 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 13 and mass 26.98154 Atom 6 has atomic number 13 and mass 26.98154 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3472.812296027.953526156.49105 X 1.00000 0.00000 0.00000 Y 0.00000 -0.00010 1.00000 Z 0.00000 1.00000 0.00010 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02494 0.01437 0.01407 Rotational constants (GHZ): 0.51968 0.29940 0.29314 Zero-point vibrational energy 25372.8 (Joules/Mol) 6.06424 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.55 90.92 123.98 124.78 154.66 (Kelvin) 159.73 180.53 193.97 199.14 233.81 282.32 346.52 354.86 490.49 672.17 710.51 876.27 888.10 Zero-point correction= 0.009664 (Hartree/Particle) Thermal correction to Energy= 0.022528 Thermal correction to Enthalpy= 0.023472 Thermal correction to Gibbs Free Energy= -0.034887 Sum of electronic and zero-point Energies= -2352.396643 Sum of electronic and thermal Energies= -2352.383779 Sum of electronic and thermal Enthalpies= -2352.382835 Sum of electronic and thermal Free Energies= -2352.441194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.136 36.950 122.827 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.221 Vibrational 12.359 30.988 46.139 Vibration 1 0.593 1.986 7.303 Vibration 2 0.597 1.972 4.355 Vibration 3 0.601 1.959 3.745 Vibration 4 0.601 1.958 3.733 Vibration 5 0.606 1.943 3.314 Vibration 6 0.607 1.940 3.251 Vibration 7 0.610 1.928 3.014 Vibration 8 0.613 1.919 2.876 Vibration 9 0.614 1.915 2.826 Vibration 10 0.623 1.888 2.520 Vibration 11 0.636 1.845 2.168 Vibration 12 0.658 1.778 1.797 Vibration 13 0.661 1.768 1.754 Vibration 14 0.720 1.594 1.208 Vibration 15 0.824 1.323 0.745 Vibration 16 0.849 1.264 0.674 Vibration 17 0.968 1.013 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.111439D+17 16.047038 36.949670 Total V=0 0.310564D+21 20.492151 47.184922 Vib (Bot) 0.105787D+02 1.024431 2.358841 Vib (Bot) 1 0.145074D+02 1.161590 2.674660 Vib (Bot) 2 0.326655D+01 0.514089 1.183734 Vib (Bot) 3 0.238753D+01 0.377950 0.870261 Vib (Bot) 4 0.237210D+01 0.375133 0.863777 Vib (Bot) 5 0.190638D+01 0.280208 0.645204 Vib (Bot) 6 0.184450D+01 0.265879 0.612209 Vib (Bot) 7 0.162660D+01 0.211281 0.486492 Vib (Bot) 8 0.151035D+01 0.179079 0.412344 Vib (Bot) 9 0.146975D+01 0.167243 0.385092 Vib (Bot) 10 0.124308D+01 0.094500 0.217595 Vib (Bot) 11 0.101763D+01 0.007592 0.017481 Vib (Bot) 12 0.813825D+00 -0.089469 -0.206010 Vib (Bot) 13 0.792575D+00 -0.100960 -0.232468 Vib (Bot) 14 0.544364D+00 -0.264111 -0.608137 Vib (Bot) 15 0.361902D+00 -0.441409 -1.016382 Vib (Bot) 16 0.334634D+00 -0.475430 -1.094717 Vib (Bot) 17 0.242891D+00 -0.614589 -1.415143 Vib (Bot) 18 0.237604D+00 -0.624146 -1.437150 Vib (V=0) 0.294812D+06 5.469545 12.594093 Vib (V=0) 1 0.150160D+02 1.176555 2.709118 Vib (V=0) 2 0.380459D+01 0.580308 1.336209 Vib (V=0) 3 0.293933D+01 0.468248 1.078181 Vib (V=0) 4 0.292423D+01 0.466011 1.073030 Vib (V=0) 5 0.247085D+01 0.392847 0.904564 Vib (V=0) 6 0.241107D+01 0.382210 0.880070 Vib (V=0) 7 0.220171D+01 0.342761 0.789236 Vib (V=0) 8 0.209097D+01 0.320347 0.737626 Vib (V=0) 9 0.205247D+01 0.312277 0.719044 Vib (V=0) 10 0.183987D+01 0.264788 0.609696 Vib (V=0) 11 0.163383D+01 0.213208 0.490930 Vib (V=0) 12 0.145515D+01 0.162908 0.375109 Vib (V=0) 13 0.143711D+01 0.157490 0.362634 Vib (V=0) 14 0.123914D+01 0.093121 0.214420 Vib (V=0) 15 0.111723D+01 0.048143 0.110852 Vib (V=0) 16 0.110165D+01 0.042043 0.096807 Vib (V=0) 17 0.105587D+01 0.023612 0.054369 Vib (V=0) 18 0.105358D+01 0.022669 0.052198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.406386D+07 6.608939 15.217644 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000135327 0.000095192 -0.000000080 2 17 0.000135443 -0.000095683 0.000000043 3 17 -0.000135531 0.000095659 -0.000000016 4 17 -0.000135109 -0.000095042 0.000000058 5 13 -0.000298302 0.000000330 -0.000000878 6 13 0.000298867 -0.000000864 0.000000233 7 35 -0.000000945 0.000000145 -0.000109686 8 35 0.000000249 0.000000263 0.000110326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298867 RMS 0.000114053 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 --- 0.00033 0.00528 0.01022 0.01528 0.01531 Eigenvalues --- 0.02027 0.02443 0.02851 0.03293 0.04709 Eigenvalues --- 0.06358 0.09865 0.11488 0.15638 0.25834 Eigenvalues --- 0.28452 0.41496 0.42475 Angle between quadratic step and forces= 66.58 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000028 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 5.19599 0.00014 0.00000 0.00504 0.00504 5.20103 Y1 3.45771 0.00010 0.00000 -0.00170 -0.00172 3.45599 Z1 -0.00027 0.00000 0.00000 0.00000 0.00000 -0.00027 X2 5.19651 0.00014 0.00000 0.00448 0.00448 5.20099 Y2 -3.45734 -0.00010 0.00000 0.00147 0.00144 -3.45590 Z2 0.00025 0.00000 0.00000 0.00000 0.00000 0.00025 X3 -5.19599 -0.00014 0.00000 -0.00503 -0.00503 -5.20103 Y3 3.45771 0.00010 0.00000 -0.00170 -0.00172 3.45598 Z3 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 X4 -5.19651 -0.00014 0.00000 -0.00448 -0.00448 -5.20099 Y4 -3.45734 -0.00010 0.00000 0.00147 0.00144 -3.45590 Z4 0.00028 0.00000 0.00000 0.00000 0.00000 0.00027 X5 3.27571 -0.00030 0.00000 0.00003 0.00003 3.27574 Y5 0.00004 0.00000 0.00000 0.00005 0.00002 0.00006 Z5 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X6 -3.27571 0.00030 0.00000 -0.00003 -0.00003 -3.27574 Y6 0.00004 0.00000 0.00000 0.00004 0.00001 0.00005 Z6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Y7 0.00007 0.00000 0.00000 0.00029 0.00026 0.00033 Z7 3.37764 -0.00011 0.00000 -0.00149 -0.00149 3.37615 X8 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Y8 -0.00045 0.00000 0.00000 0.00030 0.00027 -0.00018 Z8 -3.37765 0.00011 0.00000 0.00149 0.00149 -3.37615 Item Value Threshold Converged? 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129,0.00074776,-0.00226153,0.00069107,0.00074746,0.00226109,-0.0006912 6,0.00074775,0.00226155,0.00069106,0.00074744,-0.01889679,-0.00000397, -0.03541291,0.01889821,-0.00000399,-0.03541428,-0.00000013,-0.00000170 ,-0.01636656,-0.00000132,0.00001009,0.08420333\\-0.00013533,-0.0000951 9,0.00000008,-0.00013544,0.00009568,-0.00000004,0.00013553,-0.00009566 ,0.00000002,0.00013511,0.00009504,-0.00000006,0.00029830,-0.00000033,0 .00000088,-0.00029887,0.00000086,-0.00000023,0.00000094,-0.00000014,0. 00010969,-0.00000025,-0.00000026,-0.00011033\\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri May 4 11:02:06 2018.