Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5840. 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. 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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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\No Br bridge\C2v cis\C2v freq bridge.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; -------- C2v freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6223 0.46039 Cl 0. -2.61863 2.30207 Al 0. -1.6223 0.46039 Cl 1.62759 0. 0.45084 Cl -1.62759 0. 0.45084 Br 0. -2.76212 -1.50812 Br 0. 2.76212 -1.50812 Cl 0. 2.61863 2.30207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.460386 2 17 0 0.000000 -2.618633 2.302067 3 13 0 0.000000 -1.622300 0.460386 4 17 0 1.627587 0.000000 0.450835 5 17 0 -1.627587 0.000000 0.450835 6 35 0 0.000000 -2.762121 -1.508124 7 35 0 0.000000 2.762121 -1.508124 8 17 0 0.000000 2.618633 2.302067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.623559 0.000000 3 Al 3.244600 2.093912 0.000000 4 Cl 2.298040 3.596295 2.298040 0.000000 5 Cl 2.298040 3.596295 2.298040 3.255174 0.000000 6 Br 4.806057 3.812892 2.274692 3.757110 3.757110 7 Br 2.274692 6.593184 4.806057 3.757110 3.757110 8 Cl 2.093912 5.237266 4.623559 3.596295 3.596295 6 7 8 6 Br 0.000000 7 Br 5.524242 0.000000 8 Cl 6.593184 3.812892 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.460386 2 17 0 0.000000 -2.618633 2.302067 3 13 0 0.000000 -1.622300 0.460386 4 17 0 1.627587 0.000000 0.450835 5 17 0 -1.627587 0.000000 0.450835 6 35 0 0.000000 -2.762121 -1.508124 7 35 0 0.000000 2.762121 -1.508124 8 17 0 0.000000 2.618633 2.302067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380196 0.2513004 0.1958946 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 17 No pseudopotential on this center. 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9468358838 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626665 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=37666058. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 1.07D+02 4.48D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 1.06D+01 8.48D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.67D-01 1.26D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.71D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 9.82D-05 1.84D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.85D-07 1.24D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 6.15D-10 5.87D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.63D-12 2.38D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.57D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.98D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53727-101.53726 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52757 -9.52752 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23064 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83720 -0.83565 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51121 -0.50851 -0.46394 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41245 -0.41199 -0.40145 -0.38668 Alpha occ. eigenvalues -- -0.37257 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06379 -0.04769 -0.03204 0.01409 0.01942 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05140 0.08363 0.11542 Alpha virt. eigenvalues -- 0.13388 0.14621 0.14932 0.17127 0.18198 Alpha virt. eigenvalues -- 0.19681 0.27892 0.32833 0.32998 0.33494 Alpha virt. eigenvalues -- 0.33673 0.34866 0.37521 0.37705 0.37832 Alpha virt. eigenvalues -- 0.40927 0.43217 0.43768 0.47848 0.47932 Alpha virt. eigenvalues -- 0.50576 0.51285 0.52100 0.53700 0.54147 Alpha virt. eigenvalues -- 0.54404 0.55281 0.55285 0.58689 0.61769 Alpha virt. eigenvalues -- 0.61984 0.63115 0.64137 0.65060 0.65093 Alpha virt. eigenvalues -- 0.66712 0.69183 0.74044 0.79890 0.80704 Alpha virt. eigenvalues -- 0.81565 0.84439 0.84529 0.85542 0.85674 Alpha virt. eigenvalues -- 0.85768 0.86035 0.89705 0.95225 0.95323 Alpha virt. eigenvalues -- 0.97357 0.97540 1.05751 1.06525 1.09204 Alpha virt. eigenvalues -- 1.14467 1.25497 1.25845 19.15959 19.51589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290173 -0.004531 -0.043819 0.199080 0.199080 -0.002326 2 Cl -0.004531 16.823622 0.420046 -0.018417 -0.018417 -0.017268 3 Al -0.043819 0.420046 11.290173 0.199080 0.199080 0.449368 4 Cl 0.199080 -0.018417 0.199080 16.883807 -0.049986 -0.018092 5 Cl 0.199080 -0.018417 0.199080 -0.049986 16.883807 -0.018092 6 Br -0.002326 -0.017268 0.449368 -0.018092 -0.018092 6.755318 7 Br 0.449368 -0.000003 -0.002326 -0.018092 -0.018092 0.000005 8 Cl 0.420046 0.000022 -0.004531 -0.018417 -0.018417 -0.000003 7 8 1 Al 0.449368 0.420046 2 Cl -0.000003 0.000022 3 Al -0.002326 -0.004531 4 Cl -0.018092 -0.018417 5 Cl -0.018092 -0.018417 6 Br 0.000005 -0.000003 7 Br 6.755318 -0.017268 8 Cl -0.017268 16.823622 Mulliken charges: 1 1 Al 0.492928 2 Cl -0.185054 3 Al 0.492928 4 Cl -0.158962 5 Cl -0.158962 6 Br -0.148912 7 Br -0.148912 8 Cl -0.185054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492928 2 Cl -0.185054 3 Al 0.492928 4 Cl -0.158962 5 Cl -0.158962 6 Br -0.148912 7 Br -0.148912 8 Cl -0.185054 APT charges: 1 1 Al 1.822723 2 Cl -0.584101 3 Al 1.822723 4 Cl -0.722347 5 Cl -0.722347 6 Br -0.516275 7 Br -0.516275 8 Cl -0.584101 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822723 2 Cl -0.584101 3 Al 1.822723 4 Cl -0.722347 5 Cl -0.722347 6 Br -0.516275 7 Br -0.516275 8 Cl -0.584101 Electronic spatial extent (au): = 2830.0518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1683 Tot= 0.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9029 YY= -116.8674 ZZ= -114.5143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5253 YY= -5.4392 ZZ= -3.0861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0699 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7151 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8073 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4727 YYYY= -3096.9250 ZZZZ= -1427.7204 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.7053 XXZZ= -330.4674 YYZZ= -767.5924 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259468358838D+02 E-N=-7.235319123440D+03 KE= 2.329923139576D+03 Symmetry A1 KE= 1.052370602289D+03 Symmetry A2 KE= 1.119187798677D+02 Symmetry B1 KE= 4.820986750791D+02 Symmetry B2 KE= 6.835350823394D+02 Exact polarizability: 78.152 0.000 117.684 0.000 0.000 118.556 Approx polarizability: 111.039 0.000 143.298 0.000 0.000 171.566 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6729 -2.5091 0.0013 0.0018 0.0028 1.0726 Low frequencies --- 17.1862 50.9721 78.5418 Diagonal vibrational polarizability: 41.1465051 98.5445930 73.5843776 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 A2 A1 Frequencies -- 17.1862 50.9721 78.5418 Red. masses -- 51.7057 43.3028 42.3544 Frc consts -- 0.0090 0.0663 0.1539 IR Inten -- 0.4368 0.0000 0.0227 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.13 0.03 2 17 0.00 -0.37 -0.11 0.61 0.00 0.00 0.00 0.55 0.25 3 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.13 0.03 4 17 0.00 0.00 0.39 0.00 0.12 0.00 0.08 0.00 -0.15 5 17 0.00 0.00 0.39 0.00 -0.12 0.00 -0.08 0.00 -0.15 6 35 0.00 0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 -0.06 7 35 0.00 -0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 -0.06 8 17 0.00 0.37 -0.11 -0.61 0.00 0.00 0.00 -0.55 0.25 4 5 6 B2 B1 B2 Frequencies -- 98.9631 103.2616 120.5131 Red. masses -- 41.9941 37.9310 38.6307 Frc consts -- 0.2423 0.2383 0.3306 IR Inten -- 0.1742 2.7623 12.9132 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.15 -0.36 0.25 0.00 0.00 0.00 -0.28 -0.01 2 17 0.00 -0.38 0.25 -0.03 0.00 0.00 0.00 0.37 0.38 3 13 0.00 -0.15 0.36 0.25 0.00 0.00 0.00 -0.28 0.01 4 17 0.00 -0.17 0.00 0.32 0.00 0.54 0.00 -0.29 0.00 5 17 0.00 -0.17 0.00 0.32 0.00 -0.54 0.00 -0.29 0.00 6 35 0.00 0.30 0.15 -0.21 0.00 0.00 0.00 0.06 -0.23 7 35 0.00 0.30 -0.15 -0.21 0.00 0.00 0.00 0.06 0.23 8 17 0.00 -0.38 -0.25 -0.03 0.00 0.00 0.00 0.37 -0.38 7 8 9 B1 A2 A1 Frequencies -- 122.7471 156.7697 158.4809 Red. masses -- 34.1949 31.3230 41.2715 Frc consts -- 0.3036 0.4536 0.6107 IR Inten -- 5.9822 0.0000 5.1392 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 0.06 -0.15 2 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.05 3 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 4 17 -0.35 0.00 0.36 0.00 -0.38 0.00 -0.02 0.00 0.55 5 17 -0.35 0.00 -0.36 0.00 0.38 0.00 0.02 0.00 0.55 6 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.22 7 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.22 8 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.05 10 11 12 A1 A2 B2 Frequencies -- 193.9484 264.0053 278.8933 Red. masses -- 35.0483 31.0077 38.3019 Frc consts -- 0.7768 1.2733 1.7553 IR Inten -- 1.5849 0.0000 25.3719 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 -0.18 0.50 0.00 0.00 0.00 -0.10 -0.18 2 17 0.00 0.14 -0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 3 13 0.00 0.39 -0.18 -0.50 0.00 0.00 0.00 -0.10 0.18 4 17 0.27 0.00 0.14 0.00 0.50 0.00 0.00 0.52 0.00 5 17 -0.27 0.00 0.14 0.00 -0.50 0.00 0.00 0.52 0.00 6 35 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 -0.11 -0.19 7 35 0.00 -0.02 0.18 0.01 0.00 0.00 0.00 -0.11 0.19 8 17 0.00 -0.14 -0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 13 14 15 A1 B1 B2 Frequencies -- 308.6341 413.3355 419.9182 Red. masses -- 36.3735 29.3585 30.2070 Frc consts -- 2.0414 2.9552 3.1382 IR Inten -- 2.2103 149.1282 410.7607 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.05 0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 3 13 0.00 0.05 0.13 0.59 0.00 0.00 0.00 0.60 0.22 4 17 0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 5 17 -0.63 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.12 7 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.12 8 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 16 17 18 A1 B2 A1 Frequencies -- 461.1800 570.2107 582.2569 Red. masses -- 29.5937 29.4403 29.3163 Frc consts -- 3.7084 5.6398 5.8558 IR Inten -- 34.6145 32.2701 277.7371 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.25 0.00 0.15 0.59 0.00 0.19 0.58 2 17 0.00 0.07 -0.08 0.00 -0.17 0.31 0.00 0.16 -0.31 3 13 0.00 -0.61 -0.25 0.00 0.15 -0.59 0.00 -0.19 0.58 4 17 0.19 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 -0.02 5 17 -0.19 0.00 0.02 0.00 -0.01 0.00 -0.03 0.00 -0.02 6 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.02 -0.05 7 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.02 -0.05 8 17 0.00 -0.07 -0.08 0.00 -0.17 -0.31 0.00 -0.16 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 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 35 and mass 78.91834 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3354.415607181.610359212.81971 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02582 0.01206 0.00940 Rotational constants (GHZ): 0.53802 0.25130 0.19589 Zero-point vibrational energy 26316.8 (Joules/Mol) 6.28986 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.73 73.34 113.00 142.39 148.57 (Kelvin) 173.39 176.61 225.56 228.02 279.05 379.84 401.26 444.06 594.70 604.17 663.53 820.41 837.74 Zero-point correction= 0.010024 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033482 Sum of electronic and zero-point Energies= -2352.406243 Sum of electronic and thermal Energies= -2352.393699 Sum of electronic and thermal Enthalpies= -2352.392755 Sum of electronic and thermal Free Energies= -2352.449749 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.384 Vibrational 12.384 30.801 44.103 Vibration 1 0.593 1.986 6.935 Vibration 2 0.595 1.977 4.779 Vibration 3 0.600 1.964 3.927 Vibration 4 0.604 1.950 3.475 Vibration 5 0.605 1.947 3.392 Vibration 6 0.609 1.932 3.092 Vibration 7 0.610 1.930 3.057 Vibration 8 0.620 1.895 2.588 Vibration 9 0.621 1.893 2.568 Vibration 10 0.635 1.848 2.190 Vibration 11 0.671 1.739 1.635 Vibration 12 0.679 1.713 1.540 Vibration 13 0.698 1.657 1.370 Vibration 14 0.777 1.441 0.915 Vibration 15 0.783 1.427 0.892 Vibration 16 0.819 1.336 0.763 Vibration 17 0.926 1.096 0.504 Vibration 18 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.251662D+16 15.400818 35.461695 Total V=0 0.102638D+21 20.011309 46.077742 Vib (Bot) 0.364098D+01 0.561219 1.292253 Vib (Bot) 1 0.120542D+02 1.081137 2.489411 Vib (Bot) 2 0.405523D+01 0.608015 1.400006 Vib (Bot) 3 0.262268D+01 0.418744 0.964195 Vib (Bot) 4 0.207420D+01 0.316850 0.729573 Vib (Bot) 5 0.198618D+01 0.298019 0.686214 Vib (Bot) 6 0.169553D+01 0.229305 0.527994 Vib (Bot) 7 0.166380D+01 0.221100 0.509102 Vib (Bot) 8 0.129084D+01 0.110872 0.255293 Vib (Bot) 9 0.127624D+01 0.105932 0.243918 Vib (Bot) 10 0.103043D+01 0.013019 0.029976 Vib (Bot) 11 0.734253D+00 -0.134154 -0.308901 Vib (Bot) 12 0.689776D+00 -0.161292 -0.371389 Vib (Bot) 13 0.613162D+00 -0.212425 -0.489127 Vib (Bot) 14 0.426965D+00 -0.369608 -0.851054 Vib (Bot) 15 0.418178D+00 -0.378639 -0.871849 Vib (Bot) 16 0.368451D+00 -0.433621 -0.998449 Vib (Bot) 17 0.269854D+00 -0.568872 -1.309876 Vib (Bot) 18 0.261118D+00 -0.583164 -1.342784 Vib (V=0) 0.148494D+06 5.171709 11.908300 Vib (V=0) 1 0.125645D+02 1.099146 2.530878 Vib (V=0) 2 0.458593D+01 0.661428 1.522994 Vib (V=0) 3 0.316991D+01 0.501047 1.153703 Vib (V=0) 4 0.263361D+01 0.420551 0.968355 Vib (V=0) 5 0.254815D+01 0.406225 0.935368 Vib (V=0) 6 0.226771D+01 0.355588 0.818772 Vib (V=0) 7 0.223730D+01 0.349725 0.805270 Vib (V=0) 8 0.188429D+01 0.275148 0.633553 Vib (V=0) 9 0.187069D+01 0.272002 0.626307 Vib (V=0) 10 0.164533D+01 0.216254 0.497942 Vib (V=0) 11 0.138833D+01 0.142492 0.328101 Vib (V=0) 12 0.135193D+01 0.130955 0.301536 Vib (V=0) 13 0.129118D+01 0.110987 0.255557 Vib (V=0) 14 0.115749D+01 0.063519 0.146258 Vib (V=0) 15 0.115182D+01 0.061386 0.141345 Vib (V=0) 16 0.112109D+01 0.049641 0.114304 Vib (V=0) 17 0.106817D+01 0.028642 0.065950 Vib (V=0) 18 0.106408D+01 0.026973 0.062107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266644D+07 6.425932 14.796255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000059616 -0.000007648 2 17 0.000000000 0.000001079 -0.000019937 3 13 0.000000000 -0.000059616 -0.000007648 4 17 -0.000052563 0.000000000 0.000010276 5 17 0.000052563 0.000000000 0.000010276 6 35 0.000000000 -0.000008693 0.000017309 7 35 0.000000000 0.000008693 0.000017309 8 17 0.000000000 -0.000001079 -0.000019937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059616 RMS 0.000024588 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 --- 0.00059 0.00472 0.01112 0.01634 0.01664 Eigenvalues --- 0.01972 0.02234 0.03007 0.03882 0.05400 Eigenvalues --- 0.08375 0.11799 0.13752 0.19274 0.23337 Eigenvalues --- 0.26909 0.37775 0.39083 Angle between quadratic step and forces= 57.69 degrees. ClnCor: largest displacement from symmetrization is 3.08D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.95D-29 for atom 4. TrRot= 0.000000 0.000000 -0.000082 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.06570 0.00006 0.00000 0.00114 0.00114 3.06684 Z1 0.87000 -0.00001 0.00000 -0.00015 -0.00023 0.86977 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -4.94850 0.00000 0.00000 -0.00086 -0.00086 -4.94936 Z2 4.35028 -0.00002 0.00000 -0.00012 -0.00020 4.35008 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -3.06570 -0.00006 0.00000 -0.00114 -0.00114 -3.06684 Z3 0.87000 -0.00001 0.00000 -0.00015 -0.00023 0.86977 X4 3.07569 -0.00005 0.00000 -0.00096 -0.00096 3.07473 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.85195 0.00001 0.00000 -0.00037 -0.00046 0.85150 X5 -3.07569 0.00005 0.00000 0.00096 0.00096 -3.07473 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.85195 0.00001 0.00000 -0.00037 -0.00046 0.85150 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 -5.21965 -0.00001 0.00000 -0.00284 -0.00284 -5.22249 Z6 -2.84994 0.00002 0.00000 0.00097 0.00089 -2.84905 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 5.21965 0.00001 0.00000 0.00284 0.00284 5.22249 Z7 -2.84994 0.00002 0.00000 0.00097 0.00089 -2.84905 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 4.94850 0.00000 0.00000 0.00086 0.00086 4.94936 Z8 4.35028 -0.00002 0.00000 -0.00012 -0.00020 4.35008 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-1.586347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP69|Freq|RB3LYP|Gen|Al2Br2Cl4|SS2510|19-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||C2v freq||0,1|Al,0.,1.6223,0.460386|Cl,0.,-2.618633,2.302067|Al,0.,-1.622 3,0.460386|Cl,1.627587,0.,0.450835|Cl,-1.627587,0.,0.450835|Br,0.,-2.7 62121,-1.508124|Br,0.,2.762121,-1.508124|Cl,0.,2.618633,2.302067||Vers ion=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162667|RMSD=5.021e-009|RMSF= 2.459e-005|ZeroPoint=0.0100235|Thermal=0.0225672|Dipole=0.,0.,0.066232 6|DipoleDeriv=1.303911,0.,0.,0.,2.273972,-0.0186916,0.,-0.0289259,1.89 02856,-0.3116371,0.,0.,0.,-0.5820874,0.2334912,0.,0.3107061,-0.8585771 ,1.303911,0.,0.,0.,2.273972,0.0186916,0.,0.0289259,1.8902855,-0.702555 8,0.,-0.019187,0.,-1.1517498,0.,-0.008837,0.,-0.3127351,-0.7025558,0., 0.019187,0.,-1.1517498,0.,0.008837,0.,-0.3127351,-0.2897181,0.,0.,0.,- 0.5401348,-0.2135082,0.,-0.3062622,-0.7189733,-0.2897181,0.,0.,0.,-0.5 401348,0.2135083,0.,0.3062622,-0.7189734,-0.3116371,0.,0.,0.,-0.582087 4,-0.2334912,0.,-0.3107061,-0.8585771|Polar=78.1521164,0.,117.6843742, 0.,0.0000001,118.556081|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]|NImag=0||0. 07919250,0.,0.15605695,0.,0.01182503,0.23878894,-0.00459354,0.,0.,0.00 793330,0.,0.00314301,-0.00003535,0.,0.04845662,0.,-0.00259398,-0.00157 069,0.,-0.06869448,0.13526359,0.03629298,0.,0.,-0.00903888,0.,0.,0.079 19250,0.,-0.02305921,0.00010441,0.,-0.04281000,0.06065722,0.,0.1560569 5,0.,-0.00010441,0.00565013,0.,0.06187670,-0.12656150,0.,-0.01182503,0 .23878894,-0.04491290,0.02452320,0.00019065,0.00101851,-0.00238286,0.0 0079706,-0.04491290,-0.02452320,0.00019065,0.10657489,0.01435603,-0.02 973891,0.00005171,-0.00537864,-0.00478649,0.00405650,-0.01435603,-0.02 973891,-0.00005171,0.,0.07017755,-0.00019386,0.00033877,-0.00936181,0. 00294714,0.00443941,-0.00053647,-0.00019386,-0.00033877,-0.00936181,-0 .00061327,0.,0.01674776,-0.04491290,-0.02452320,-0.00019065,0.00101851 ,0.00238286,-0.00079706,-0.04491290,0.02452320,-0.00019065,-0.02062296 ,0.,0.00019492,0.10657489,-0.01435603,-0.02973891,0.00005171,0.0053786 4,-0.00478649,0.00405650,0.01435603,-0.02973891,-0.00005171,0.,0.00773 704,0.,0.,0.07017755,0.00019386,0.00033877,-0.00936181,-0.00294714,0.0 0443941,-0.00053647,0.00019386,-0.00033877,-0.00936181,-0.00019492,0., 0.00386703,0.00061327,0.,0.01674776,-0.00401213,0.,0.,0.00250913,0.,0. ,-0.00801512,0.,0.,0.00091842,-0.00485659,-0.00254410,0.00091842,0.004 85658,0.00254410,0.00665501,0.,0.00275167,-0.00003345,0.,0.00204677,0. 00150920,0.,-0.03660459,-0.04991264,-0.00199994,-0.00443190,-0.0038614 7,0.00199994,-0.00443190,-0.00386147,0.,0.04178520,0.,0.00243630,-0.00 123593,0.,-0.00203933,-0.00704468,0.,-0.04841674,-0.09634731,-0.000583 61,-0.00363058,-0.00040911,0.00058361,-0.00363058,-0.00040911,0.,0.056 23171,0.10471600,-0.00801512,0.,0.,0.00060634,0.,0.,-0.00401213,0.,0., 0.00091842,0.00485658,-0.00254410,0.00091842,-0.00485659,0.00254410,0. 00041993,0.,0.,0.00665501,0.,-0.03660459,0.04991264,0.,-0.00059003,0.0 0049968,0.,0.00275167,0.00003345,0.00199994,-0.00443190,0.00386147,-0. 00199994,-0.00443190,0.00386147,0.,-0.00052523,-0.00042778,0.,0.041785 20,0.,0.04841674,-0.09634731,0.,0.00052300,-0.00008640,0.,-0.00243630, -0.00123593,-0.00058361,0.00363058,-0.00040911,0.00058361,0.00363058,- 0.00040911,0.,0.00042778,0.00081655,0.,-0.05623171,0.10471600,-0.00903 888,0.,0.,0.00054663,0.,0.,-0.00459354,0.,0.,0.00101851,0.00537864,0.0 0294714,0.00101851,-0.00537864,-0.00294714,0.00060634,0.,0.,0.00250913 ,0.,0.,0.00793330,0.,-0.04281000,-0.06187670,0.,-0.00067339,0.00050937 ,0.,0.00314301,0.00003535,0.00238286,-0.00478649,-0.00443941,-0.002382 86,-0.00478649,-0.00443941,0.,-0.00059003,-0.00052300,0.,0.00204677,0. 00203933,0.,0.04845662,0.,-0.06065722,-0.12656150,0.,-0.00050937,0.001 07262,0.,0.00259398,-0.00157069,0.00079706,-0.00405650,-0.00053647,-0. 00079706,-0.00405650,-0.00053647,0.,-0.00049968,-0.00008640,0.,-0.0015 0920,-0.00704468,0.,0.06869448,0.13526359||0.,-0.00005962,0.00000765,0 .,-0.00000108,0.00001994,0.,0.00005962,0.00000765,0.00005256,0.,-0.000 01028,-0.00005256,0.,-0.00001028,0.,0.00000869,-0.00001731,0.,-0.00000 869,-0.00001731,0.,0.00000108,0.00001994|||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:08:49 2013.