Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1264. 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 18-Nov-2013 ****************************************** %chk=H:\Comp lab - inorganic\Part 2\SB_2_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen 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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Isomer 2 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.27427 0.52123 -0.19319 Al -1.98543 -0.23796 -0.24272 Br -0.4095 0.24173 1.61422 Cl -3.38882 1.3052 -0.41701 Cl 1.84122 2.53238 -0.33691 Cl -2.56321 -2.24922 -0.19892 Cl -0.31312 0.05459 -1.79485 Br 2.82242 -1.14494 -0.11772 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 1.274269 0.521229 -0.193185 2 13 0 -1.985433 -0.237955 -0.242716 3 35 0 -0.409503 0.241728 1.614221 4 17 0 -3.388822 1.305199 -0.417008 5 17 0 1.841219 2.532376 -0.336912 6 17 0 -2.563213 -2.249224 -0.198924 7 17 0 -0.313124 0.054587 -1.794852 8 35 0 2.822420 -1.144943 -0.117720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347308 0.000000 3 Br 2.485946 2.482311 0.000000 4 Cl 4.733828 2.093132 3.759415 0.000000 5 Cl 2.094469 4.725132 3.757624 5.372682 0.000000 6 Cl 4.733045 2.093072 3.759096 3.655559 6.502443 7 Cl 2.302804 2.300288 3.415566 3.594774 3.592523 8 Br 2.275653 4.894252 3.920179 6.683734 3.812280 6 7 8 6 Cl 0.000000 7 Cl 3.594083 0.000000 8 Br 5.498279 3.752770 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 1.274269 0.521229 -0.193185 2 13 0 -1.985433 -0.237955 -0.242716 3 35 0 -0.409503 0.241728 1.614221 4 17 0 -3.388822 1.305199 -0.417008 5 17 0 1.841219 2.532376 -0.336912 6 17 0 -2.563213 -2.249224 -0.198924 7 17 0 -0.313124 0.054587 -1.794852 8 35 0 2.822420 -1.144943 -0.117720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552413 0.2690777 0.2381218 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.1398310000D+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 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 0.2518010000D+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 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 790.8286043367 Hartrees. Warning! Br atom 3 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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) = -2352.41109909 A.U. after 12 cycles NFock= 12 Conv=0.68D-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= 693 LenP2D= 4115. 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=31161980. 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= 9.44D+01 2.95D+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= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.39D-06 4.37D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.04D-08 1.64D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.44D-11 5.77D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.91D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.14D-15 Solved reduced A of dimension 149 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 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 -- -101.59213-101.53746-101.53705-101.53698 -56.16139 Alpha occ. eigenvalues -- -56.16108 -9.52782 -9.47122 -9.47081 -9.47076 Alpha occ. eigenvalues -- -7.28594 -7.28485 -7.28148 -7.23086 -7.23045 Alpha occ. eigenvalues -- -7.23039 -7.22617 -7.22597 -7.22577 -7.22571 Alpha occ. eigenvalues -- -7.22556 -7.22551 -4.25042 -4.24906 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80324 -2.80234 -2.80175 -2.80029 Alpha occ. eigenvalues -- -0.90127 -0.84316 -0.83835 -0.83118 -0.82860 Alpha occ. eigenvalues -- -0.77970 -0.50603 -0.49669 -0.44605 -0.43215 Alpha occ. eigenvalues -- -0.42681 -0.40575 -0.39827 -0.39207 -0.38531 Alpha occ. eigenvalues -- -0.36604 -0.35884 -0.35620 -0.35050 -0.34865 Alpha occ. eigenvalues -- -0.34403 -0.33878 -0.32219 -0.31881 Alpha virt. eigenvalues -- -0.06707 -0.05432 -0.03099 0.01322 0.01845 Alpha virt. eigenvalues -- 0.02907 0.02968 0.04911 0.08644 0.11692 Alpha virt. eigenvalues -- 0.13436 0.14707 0.15633 0.17577 0.18223 Alpha virt. eigenvalues -- 0.20598 0.29656 0.32481 0.33240 0.33571 Alpha virt. eigenvalues -- 0.33706 0.34489 0.36733 0.39375 0.39695 Alpha virt. eigenvalues -- 0.43023 0.43559 0.44024 0.46711 0.47142 Alpha virt. eigenvalues -- 0.49447 0.50937 0.51706 0.53544 0.53890 Alpha virt. eigenvalues -- 0.56052 0.57060 0.58880 0.59643 0.60943 Alpha virt. eigenvalues -- 0.61472 0.62789 0.64015 0.64570 0.65288 Alpha virt. eigenvalues -- 0.66663 0.68774 0.74492 0.81021 0.82823 Alpha virt. eigenvalues -- 0.83895 0.85058 0.85183 0.85420 0.85530 Alpha virt. eigenvalues -- 0.85965 0.87231 0.91791 0.92491 0.93951 Alpha virt. eigenvalues -- 0.96242 0.97543 1.00943 1.05268 1.09494 Alpha virt. eigenvalues -- 1.23083 1.24784 1.27599 19.27175 19.58429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308747 -0.041263 0.216927 -0.004101 0.413476 -0.004030 2 Al -0.041263 11.287793 0.220233 0.418368 -0.004835 0.417736 3 Br 0.216927 0.220233 6.802378 -0.017785 -0.017833 -0.017878 4 Cl -0.004101 0.418368 -0.017785 16.823195 0.000043 -0.017354 5 Cl 0.413476 -0.004835 -0.017833 0.000043 16.829599 -0.000002 6 Cl -0.004030 0.417736 -0.017878 -0.017354 -0.000002 16.823034 7 Cl 0.191423 0.196773 -0.048856 -0.018315 -0.018450 -0.018437 8 Br 0.443789 -0.002396 -0.017966 -0.000002 -0.017272 0.000021 7 8 1 Al 0.191423 0.443789 2 Al 0.196773 -0.002396 3 Br -0.048856 -0.017966 4 Cl -0.018315 -0.000002 5 Cl -0.018450 -0.017272 6 Cl -0.018437 0.000021 7 Cl 16.895931 -0.018332 8 Br -0.018332 6.761953 Mulliken charges: 1 1 Al 0.475031 2 Al 0.507589 3 Br -0.119220 4 Cl -0.184050 5 Cl -0.184726 6 Cl -0.183091 7 Cl -0.161738 8 Br -0.149795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475031 2 Al 0.507589 3 Br -0.119220 4 Cl -0.184050 5 Cl -0.184726 6 Cl -0.183091 7 Cl -0.161738 8 Br -0.149795 APT charges: 1 1 Al 1.824303 2 Al 1.845838 3 Br -0.672991 4 Cl -0.582344 5 Cl -0.590024 6 Cl -0.578851 7 Cl -0.721129 8 Br -0.524801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.824303 2 Al 1.845838 3 Br -0.672991 4 Cl -0.582344 5 Cl -0.590024 6 Cl -0.578851 7 Cl -0.721129 8 Br -0.524801 Electronic spatial extent (au): = 3152.8041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1135 Y= 0.0656 Z= -0.0496 Tot= 0.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2618 YY= -114.3361 ZZ= -103.5437 XY= -0.2168 XZ= -0.2984 YZ= 0.5658 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8813 YY= -2.9556 ZZ= 7.8369 XY= -0.2168 XZ= -0.2984 YZ= 0.5658 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.4515 YYY= -34.6283 ZZZ= 48.6110 XYY= 30.2228 XXY= -11.2684 XXZ= 21.1776 XZZ= 26.3881 YZZ= -10.2261 YYZ= 19.2217 XYZ= 0.1725 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.6652 YYYY= -1300.1868 ZZZZ= -635.4274 XXXY= -117.5832 XXXZ= -41.6866 YYYX= -138.7606 YYYZ= 17.5375 ZZZX= -32.4015 ZZZY= 18.7412 XXYY= -734.0724 XXZZ= -583.6034 YYZZ= -327.2740 XXYZ= 8.2385 YYXZ= -10.7687 ZZXY= -33.8636 N-N= 7.908286043367D+02 E-N=-7.165710404620D+03 KE= 2.329887927430D+03 Exact polarizability: 123.063 -2.380 110.418 0.779 -1.203 84.611 Approx polarizability: 152.664 -8.910 156.751 0.677 -1.665 122.542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 --- -2.8375 -0.6433 0.0016 0.0030 0.0033 3.0142 Low frequencies --- 17.1556 55.9429 80.0969 Diagonal vibrational polarizability: 100.1437166 70.4104391 44.6494770 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 -- 17.1534 55.9426 80.0968 Red. masses -- 42.7382 41.0753 42.8334 Frc consts -- 0.0074 0.0757 0.1619 IR Inten -- 0.3975 0.0399 0.1256 Atom AN X Y Z X Y Z X Y Z 1 13 0.03 0.07 0.02 -0.01 0.02 -0.14 -0.10 0.15 -0.03 2 13 0.06 -0.03 0.00 -0.01 0.01 -0.01 0.25 -0.03 -0.01 3 35 -0.02 0.26 -0.01 0.09 -0.08 -0.07 0.13 -0.10 0.09 4 17 -0.30 -0.35 0.05 -0.05 0.03 0.56 0.49 0.17 -0.12 5 17 0.37 -0.02 0.10 0.01 -0.01 -0.52 -0.46 0.25 -0.06 6 17 0.52 -0.17 -0.04 0.02 -0.01 -0.47 0.35 -0.05 0.06 7 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 8 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 4 5 6 A A A Frequencies -- 92.1778 106.8427 109.6721 Red. masses -- 44.9602 36.5674 43.3314 Frc consts -- 0.2251 0.2459 0.3071 IR Inten -- 0.5412 0.0145 5.1611 Atom AN X Y Z X Y Z X Y Z 1 13 -0.01 -0.13 0.13 0.02 0.32 0.00 -0.03 0.04 0.27 2 13 0.06 -0.07 0.02 0.06 -0.35 0.02 -0.02 0.02 0.14 3 35 -0.16 0.39 0.11 0.04 0.03 -0.03 -0.10 -0.11 0.40 4 17 0.18 0.07 0.33 0.27 -0.17 0.07 0.02 0.01 -0.37 5 17 -0.25 -0.07 0.09 0.48 0.20 0.06 0.19 -0.08 -0.57 6 17 0.08 -0.09 -0.49 -0.47 -0.21 -0.07 0.06 -0.01 -0.26 7 17 0.15 -0.46 0.10 0.09 -0.18 0.06 0.00 0.14 0.31 8 35 0.07 -0.08 -0.18 -0.23 0.14 -0.03 0.00 0.07 -0.14 7 8 9 A A A Frequencies -- 121.2234 148.9327 154.2250 Red. masses -- 41.4890 35.4486 36.7744 Frc consts -- 0.3592 0.4633 0.5154 IR Inten -- 7.5284 5.1274 6.2913 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 0.07 0.01 -0.21 -0.14 -0.40 -0.03 0.13 0.02 2 13 0.08 0.07 0.10 -0.15 -0.01 0.39 -0.05 0.33 -0.05 3 35 0.34 0.09 0.07 0.23 0.07 0.07 0.05 -0.16 0.00 4 17 -0.35 -0.35 -0.21 0.05 0.11 -0.28 -0.40 0.06 0.05 5 17 -0.34 0.24 0.02 0.09 -0.20 0.26 0.22 0.07 0.04 6 17 -0.39 0.20 -0.25 0.11 -0.10 -0.28 0.29 0.27 -0.03 7 17 0.13 0.02 0.14 -0.44 -0.13 -0.03 0.19 -0.62 0.03 8 35 -0.02 -0.18 0.02 -0.02 0.12 0.08 -0.16 0.10 -0.03 10 11 12 A A A Frequencies -- 185.7971 211.4136 257.3900 Red. masses -- 35.9536 33.3008 39.7147 Frc consts -- 0.7313 0.8769 1.5502 IR Inten -- 0.8998 21.1681 9.6320 Atom AN X Y Z X Y Z X Y Z 1 13 0.30 0.21 -0.02 -0.14 -0.07 0.63 -0.13 -0.21 0.10 2 13 -0.39 -0.06 0.25 -0.24 -0.09 -0.53 0.18 0.06 0.42 3 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 4 17 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.15 -0.01 5 17 -0.01 0.36 -0.03 -0.05 -0.18 -0.01 -0.13 -0.40 -0.03 6 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.17 -0.03 7 17 -0.10 -0.05 0.47 -0.15 0.00 0.13 0.28 0.13 0.48 8 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 289.2272 384.7315 424.2478 Red. masses -- 34.0449 29.9402 30.3763 Frc consts -- 1.6780 2.6111 3.2213 IR Inten -- 47.7349 153.2815 275.1196 Atom AN X Y Z X Y Z X Y Z 1 13 0.04 0.10 0.30 -0.23 0.09 0.56 0.86 -0.12 0.15 2 13 0.38 0.08 -0.07 -0.05 0.02 0.59 0.15 0.05 0.12 3 35 -0.07 -0.03 -0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 4 17 0.22 -0.28 -0.01 -0.05 0.04 -0.05 -0.09 0.10 -0.02 5 17 0.06 0.14 0.00 0.04 0.09 -0.05 -0.09 -0.19 0.01 6 17 0.08 0.34 -0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 7 17 -0.64 -0.15 0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 8 35 0.06 -0.06 0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 16 17 18 A A A Frequencies -- 493.0410 574.0546 614.0770 Red. masses -- 29.9179 29.4085 29.1101 Frc consts -- 4.2850 5.7099 6.4676 IR Inten -- 106.8389 121.7029 197.1187 Atom AN X Y Z X Y Z X Y Z 1 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 0.09 -0.01 2 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 -0.19 0.83 -0.05 3 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 4 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 5 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 6 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 7 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 8 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -0.01 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 17 and mass 34.96885 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 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3250.372796707.137047579.06611 X 0.99971 0.02336 0.00575 Y -0.02327 0.99962 -0.01502 Z -0.00610 0.01488 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02665 0.01291 0.01143 Rotational constants (GHZ): 0.55524 0.26908 0.23812 Zero-point vibrational energy 25840.8 (Joules/Mol) 6.17610 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.68 80.49 115.24 132.62 153.72 (Kelvin) 157.79 174.41 214.28 221.90 267.32 304.18 370.33 416.13 553.54 610.40 709.38 825.94 883.52 Zero-point correction= 0.009842 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034437 Sum of electronic and zero-point Energies= -2352.401257 Sum of electronic and thermal Energies= -2352.388555 Sum of electronic and thermal Enthalpies= -2352.387611 Sum of electronic and thermal Free Energies= -2352.445536 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.861 121.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.899 44.978 Vibration 1 0.593 1.986 6.939 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.889 Vibration 4 0.602 1.955 3.613 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.931 3.081 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.269 Vibration 11 0.643 1.823 2.031 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.478 Vibration 14 0.754 1.503 1.021 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.265 0.676 Vibration 17 0.930 1.087 0.497 Vibration 18 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.691373D+16 15.839713 36.472286 Total V=0 0.232714D+21 20.366822 46.896340 Vib (Bot) 0.579636D+01 0.763155 1.757230 Vib (Bot) 1 0.120772D+02 1.081968 2.491323 Vib (Bot) 2 0.369302D+01 0.567381 1.306443 Vib (Bot) 3 0.257114D+01 0.410126 0.944351 Vib (Bot) 4 0.222967D+01 0.348241 0.801854 Vib (Bot) 5 0.191821D+01 0.282897 0.651395 Vib (Bot) 6 0.186762D+01 0.271289 0.624666 Vib (Bot) 7 0.168531D+01 0.226680 0.521951 Vib (Bot) 8 0.136190D+01 0.134145 0.308879 Vib (Bot) 9 0.131314D+01 0.118310 0.272419 Vib (Bot) 10 0.107883D+01 0.032952 0.075876 Vib (Bot) 11 0.938934D+00 -0.027365 -0.063010 Vib (Bot) 12 0.755585D+00 -0.121717 -0.280263 Vib (Bot) 13 0.661466D+00 -0.179493 -0.413297 Vib (Bot) 14 0.468392D+00 -0.329391 -0.758450 Vib (Bot) 15 0.412537D+00 -0.384537 -0.885430 Vib (Bot) 16 0.335399D+00 -0.474438 -1.092435 Vib (Bot) 17 0.267028D+00 -0.573444 -1.320403 Vib (Bot) 18 0.239635D+00 -0.620451 -1.428640 Vib (V=0) 0.195103D+06 5.290264 12.181284 Vib (V=0) 1 0.125876D+02 1.099943 2.532712 Vib (V=0) 2 0.422671D+01 0.626002 1.441424 Vib (V=0) 3 0.311931D+01 0.494058 1.137612 Vib (V=0) 4 0.278505D+01 0.444832 1.024264 Vib (V=0) 5 0.248231D+01 0.394856 0.909189 Vib (V=0) 6 0.243339D+01 0.386213 0.889287 Vib (V=0) 7 0.225792D+01 0.353708 0.814443 Vib (V=0) 8 0.195078D+01 0.290209 0.668230 Vib (V=0) 9 0.190511D+01 0.279920 0.644539 Vib (V=0) 10 0.168906D+01 0.227646 0.524174 Vib (V=0) 11 0.156377D+01 0.194172 0.447097 Vib (V=0) 12 0.140604D+01 0.147998 0.340777 Vib (V=0) 13 0.132918D+01 0.123583 0.284561 Vib (V=0) 14 0.118512D+01 0.073763 0.169845 Vib (V=0) 15 0.114822D+01 0.060024 0.138211 Vib (V=0) 16 0.110207D+01 0.042211 0.097193 Vib (V=0) 17 0.106684D+01 0.028098 0.064698 Vib (V=0) 18 0.105446D+01 0.023030 0.053028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460139D+07 6.662889 15.341870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000139683 0.000099029 0.000082873 2 13 -0.000196086 -0.000039469 0.000111464 3 35 -0.000001485 -0.000004473 -0.000000114 4 17 0.000060909 -0.000023768 -0.000010748 5 17 -0.000048356 -0.000043380 -0.000009846 6 17 0.000048130 0.000044468 -0.000023929 7 17 0.000004211 -0.000000600 -0.000131587 8 35 -0.000007006 -0.000031806 -0.000018111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196086 RMS 0.000070986 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 --- 0.00051 0.00500 0.01062 0.01614 0.01625 Eigenvalues --- 0.01992 0.02361 0.02956 0.03577 0.05004 Eigenvalues --- 0.07059 0.11222 0.12355 0.17682 0.23762 Eigenvalues --- 0.28381 0.38175 0.42110 Angle between quadratic step and forces= 57.37 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000082 -0.000015 0.000006 -0.000013 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.40802 0.00014 0.00000 0.00092 0.00091 2.40893 Y1 0.98498 0.00010 0.00000 0.00018 0.00030 0.98528 Z1 -0.36507 0.00008 0.00000 0.00056 0.00058 -0.36449 X2 -3.75192 -0.00020 0.00000 -0.00101 -0.00100 -3.75293 Y2 -0.44967 -0.00004 0.00000 -0.00020 -0.00016 -0.44983 Z2 -0.45867 0.00011 0.00000 0.00127 0.00120 -0.45747 X3 -0.77385 0.00000 0.00000 0.00020 0.00015 -0.77370 Y3 0.45680 0.00000 0.00000 -0.00066 -0.00059 0.45621 Z3 3.05044 0.00000 0.00000 0.00049 0.00046 3.05090 X4 -6.40395 0.00006 0.00000 0.00149 0.00146 -6.40248 Y4 2.46647 -0.00002 0.00000 0.00134 0.00134 2.46781 Z4 -0.78803 -0.00001 0.00000 -0.00070 -0.00080 -0.78883 X5 3.47940 -0.00005 0.00000 -0.00204 -0.00210 3.47730 Y5 4.78550 -0.00004 0.00000 0.00056 0.00069 4.78619 Z5 -0.63667 -0.00001 0.00000 -0.00039 -0.00036 -0.63703 X6 -4.84377 0.00005 0.00000 0.00054 0.00060 -4.84317 Y6 -4.25042 0.00004 0.00000 -0.00028 -0.00026 -4.25068 Z6 -0.37591 -0.00002 0.00000 -0.00049 -0.00057 -0.37648 X7 -0.59172 0.00000 0.00000 0.00007 0.00011 -0.59161 Y7 0.10315 0.00000 0.00000 -0.00056 -0.00048 0.10267 Z7 -3.39178 -0.00013 0.00000 0.00006 0.00003 -3.39175 X8 5.33360 -0.00001 0.00000 -0.00016 -0.00013 5.33347 Y8 -2.16363 -0.00003 0.00000 -0.00098 -0.00083 -2.16446 Z8 -0.22246 -0.00002 0.00000 -0.00060 -0.00055 -0.22301 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.747332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RB3LYP|Gen|Al2Br2Cl4|SB4510|18-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Iso mer 2 frequency||0,1|Al,1.274269,0.521229,-0.193185|Al,-1.985433,-0.23 7955,-0.242716|Br,-0.409503,0.241728,1.614221|Cl,-3.388822,1.305199,-0 .417008|Cl,1.841219,2.532376,-0.336912|Cl,-2.563213,-2.249224,-0.19892 4|Cl,-0.313124,0.054587,-1.794852|Br,2.82242,-1.144943,-0.11772||Versi on=EM64W-G09RevD.01|State=1-A|HF=-2352.4110991|RMSD=6.798e-009|RMSF=7. 099e-005|ZeroPoint=0.0098422|Thermal=0.0225438|Dipole=-0.0446685,0.025 814,-0.0195277|DipoleDeriv=2.2468158,0.0357805,-0.0518643,0.0545362,1. 8878611,-0.0446871,-0.067161,-0.0446666,1.3382317,2.261379,0.0678159,0 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00553975,-0.01048946,-0.00484176,-0.00340155,-0.00953632,0.00109597,0. 00081906,0.00347153,-0.00119147,0.00302714,0.00107257,-0.00127852,-0.0 0499034,-0.00277623,-0.00375530,-0.00492880,-0.00228536,0.00390028,0.0 1254017,0.01946746,-0.02393002,-0.00769039,-0.04375211,0.02559343,0.00 381691,-0.04321354,0.00045073,-0.00111446,-0.01797163,0.00173253,0.000 02610,0.00163646,-0.00172119,-0.00092765,0.00142018,0.00202877,0.00107 493,0.00127160,-0.00205886,0.00475947,0.09970814,-0.06072252,0.0580432 1,-0.00284217,0.00285350,0.00099266,0.00003410,-0.00513776,0.00243300, 0.00199971,-0.00078834,0.00034530,-0.00006894,0.00150456,0.00031278,0. 00003111,-0.00050998,-0.00080824,-0.00001840,-0.00574183,0.00247407,-0 .00209539,0.06854237,0.05625613,-0.07162552,0.00311967,-0.00128523,-0. 00153223,-0.00022357,0.00233536,0.00081290,-0.00017146,0.00037002,0.00 007098,0.00006975,0.00398075,-0.00634639,0.00042108,0.00017049,0.00083 761,0.00002540,0.00196526,0.00107582,0.00005510,-0.06379279,0.07670684 ,-0.00222249,0.00269483,-0.00790919,0.00033667,-0.00005455,-0.00399076 ,0.00469659,-0.00133261,0.00062374,-0.00005108,0.00001683,0.00063192,- 0.00025765,0.00064448,0.00244020,-0.00002269,0.00001567,0.00050653,-0. 00543934,0.00131133,0.00090090,0.00295998,-0.00329597,0.00679667||-0.0 0013968,-0.00009903,-0.00008287,0.00019609,0.00003947,-0.00011146,0.00 000148,0.00000447,0.00000011,-0.00006091,0.00002377,0.00001075,0.00004 836,0.00004338,0.00000985,-0.00004813,-0.00004447,0.00002393,-0.000004 21,0.00000060,0.00013159,0.00000701,0.00003181,0.00001811|||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:31:39 2013.