Entering Gaussian System, Link 0=g09 Input=/work/ah404/AL2CL4BR2/cis_Br_Al2Cl4Br2_Freq.com Output=/work/ah404/AL2CL4BR2/cis_Br_Al2Cl4Br2_Freq.log Initial command: /apps/gaussian/g09/g09/l1.exe /tmp/pbs.2284523.cx1b/Gau-30232.inp -scrdir=/tmp/pbs.2284523.cx1b/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 30233. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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). 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 26-Sep-2012 ****************************************** %chk=cis_Br_Al2Cl4Br2_Freq.chk %mem=8000MB %nprocshare=4 Will use up to 4 processors via shared memory. ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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=-5/1,2,3; 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; --------------------- cis_Br_Al2Cl2Br2_Freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62435 0.45458 Al 0. -1.62435 0.45458 Cl 0. 2.61396 2.30156 Cl 1.62652 0. 0.44568 Cl -1.62652 0. 0.44568 Br 0. 2.76062 -1.50322 Br 0. -2.76062 -1.50322 Cl 0. -2.61396 2.30156 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 1.624350 0.454576 2 13 0 0.000000 -1.624350 0.454576 3 17 0 0.000000 2.613955 2.301558 4 17 0 1.626516 0.000000 0.445682 5 17 0 -1.626516 0.000000 0.445682 6 35 0 0.000000 2.760616 -1.503216 7 35 0 0.000000 -2.760616 -1.503216 8 17 0 0.000000 -2.613955 2.301558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248700 0.000000 3 Cl 2.095390 4.623264 0.000000 4 Cl 2.298727 2.298727 3.594801 0.000000 5 Cl 2.298727 2.298727 3.594801 3.253032 0.000000 6 Br 2.263636 4.802174 3.807600 3.750301 3.750301 7 Br 4.802174 2.263636 6.585007 3.750301 3.750301 8 Cl 4.623264 2.095390 5.227910 3.594801 3.594801 6 7 8 6 Br 0.000000 7 Br 5.521232 0.000000 8 Cl 6.585007 3.807600 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 1.624350 0.454576 2 13 0 0.000000 -1.624350 0.454576 3 17 0 0.000000 2.613955 2.301558 4 17 0 1.626516 0.000000 0.445682 5 17 0 -1.626516 0.000000 0.445682 6 35 0 0.000000 2.760616 -1.503216 7 35 0 0.000000 -2.760616 -1.503216 8 17 0 0.000000 -2.613955 2.301558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399410 0.2516643 0.1963332 General basis read from cards: (5D, 7F) 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 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 0.2518010000D+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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 P 1 1.00 0.000000000000 0.3760000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4340000000D+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 **** ====================================================================================================== 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 17 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. ====================================================================================================== There are 50 symmetry adapted basis functions of A1 symmetry. There are 20 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 140 basis functions, 354 primitive gaussians, 148 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.3464419720 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 862 LenP2D= 4672. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T NBF= 50 20 28 42 NBsUse= 140 1.00D-06 NBFU= 50 20 28 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.76D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=62606325. SCF Done: E(RB3LYP) = -2352.43137647 A.U. after 11 cycles Convg = 0.6429D-08 -V/T = 2.0097 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 140 NOA= 54 NOB= 54 NVA= 86 NVB= 86 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 862 LenP2D= 4672. 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=61615197. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.10D-14 6.67D-09 XBig12= 1.17D+02 4.49D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.10D-14 6.67D-09 XBig12= 1.49D+01 7.37D-01. 15 vectors produced by pass 2 Test12= 3.10D-14 6.67D-09 XBig12= 5.78D-01 1.77D-01. 15 vectors produced by pass 3 Test12= 3.10D-14 6.67D-09 XBig12= 4.47D-02 3.70D-02. 15 vectors produced by pass 4 Test12= 3.10D-14 6.67D-09 XBig12= 2.25D-04 3.13D-03. 15 vectors produced by pass 5 Test12= 3.10D-14 6.67D-09 XBig12= 2.12D-06 2.47D-04. 14 vectors produced by pass 6 Test12= 3.10D-14 6.67D-09 XBig12= 5.82D-09 1.25D-05. 3 vectors produced by pass 7 Test12= 3.10D-14 6.67D-09 XBig12= 1.33D-11 5.83D-07. 3 vectors produced by pass 8 Test12= 3.10D-14 6.67D-09 XBig12= 3.33D-14 2.53D-08. Inverted reduced A of dimension 110 with in-core refinement. Isotropic polarizability for W= 0.000000 114.58 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58913-101.58911-101.53513-101.53512 -56.16318 Alpha occ. eigenvalues -- -56.16316 -9.52471 -9.52465 -9.46883 -9.46881 Alpha occ. eigenvalues -- -7.28269 -7.28268 -7.28181 -7.28180 -7.27838 Alpha occ. eigenvalues -- -7.27835 -7.22844 -7.22844 -7.22380 -7.22380 Alpha occ. eigenvalues -- -7.22357 -7.22357 -4.24944 -4.24943 -2.80361 Alpha occ. eigenvalues -- -2.80361 -2.80273 -2.80270 -2.80090 -2.80090 Alpha occ. eigenvalues -- -0.90768 -0.88477 -0.83492 -0.83337 -0.77759 Alpha occ. eigenvalues -- -0.77687 -0.50925 -0.50593 -0.46098 -0.43323 Alpha occ. eigenvalues -- -0.42547 -0.40982 -0.40945 -0.39862 -0.38826 Alpha occ. eigenvalues -- -0.37271 -0.35283 -0.35080 -0.34849 -0.34772 Alpha occ. eigenvalues -- -0.32374 -0.32362 -0.32043 -0.31961 Alpha virt. eigenvalues -- -0.06154 -0.04735 -0.03253 0.01086 0.01644 Alpha virt. eigenvalues -- 0.02158 0.02529 0.03379 0.04990 0.05022 Alpha virt. eigenvalues -- 0.06030 0.06438 0.06904 0.08011 0.08137 Alpha virt. eigenvalues -- 0.14058 0.14372 0.14531 0.17575 0.17773 Alpha virt. eigenvalues -- 0.19839 0.20756 0.27344 0.31101 0.31225 Alpha virt. eigenvalues -- 0.32473 0.33422 0.37386 0.37679 0.38659 Alpha virt. eigenvalues -- 0.39732 0.40570 0.45826 0.46370 0.49783 Alpha virt. eigenvalues -- 0.50642 0.51218 0.51778 0.52362 0.52829 Alpha virt. eigenvalues -- 0.54426 0.56638 0.56837 0.57015 0.57669 Alpha virt. eigenvalues -- 0.58196 0.58804 0.59046 0.59244 0.59261 Alpha virt. eigenvalues -- 0.61886 0.62332 0.65486 0.65828 0.66086 Alpha virt. eigenvalues -- 0.68657 0.69684 0.69686 0.69695 0.71102 Alpha virt. eigenvalues -- 0.74014 0.75744 0.80231 0.82462 0.84218 Alpha virt. eigenvalues -- 0.84808 0.85171 0.85327 0.85930 0.85970 Alpha virt. eigenvalues -- 0.86521 0.89949 0.91078 0.93473 0.95881 Alpha virt. eigenvalues -- 0.96168 1.00508 1.01851 1.09650 1.10011 Alpha virt. eigenvalues -- 1.10056 1.14947 1.25824 1.26331 19.36713 Alpha virt. eigenvalues -- 19.69935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.188321 -0.024369 0.430436 0.202046 0.202046 0.414856 2 Al -0.024369 11.188321 -0.005474 0.202046 0.202046 -0.001061 3 Cl 0.430436 -0.005474 16.819381 -0.019082 -0.019082 -0.018843 4 Cl 0.202046 0.202046 -0.019082 16.888529 -0.050870 -0.017397 5 Cl 0.202046 0.202046 -0.019082 -0.050870 16.888529 -0.017397 6 Br 0.414856 -0.001061 -0.018843 -0.017397 -0.017397 6.875346 7 Br -0.001061 0.414856 -0.000048 -0.017397 -0.017397 0.001627 8 Cl -0.005474 0.430436 0.000029 -0.019082 -0.019082 -0.000048 7 8 1 Al -0.001061 -0.005474 2 Al 0.414856 0.430436 3 Cl -0.000048 0.000029 4 Cl -0.017397 -0.019082 5 Cl -0.017397 -0.019082 6 Br 0.001627 -0.000048 7 Br 6.875346 -0.018843 8 Cl -0.018843 16.819381 Mulliken atomic charges: 1 1 Al 0.593199 2 Al 0.593199 3 Cl -0.187319 4 Cl -0.168795 5 Cl -0.168795 6 Br -0.237085 7 Br -0.237085 8 Cl -0.187319 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.593199 2 Al 0.593199 3 Cl -0.187319 4 Cl -0.168795 5 Cl -0.168795 6 Br -0.237085 7 Br -0.237085 8 Cl -0.187319 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Al 1.821150 2 Al 1.821150 3 Cl -0.584974 4 Cl -0.719068 5 Cl -0.719068 6 Br -0.517108 7 Br -0.517108 8 Cl -0.584974 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.821150 2 Al 1.821150 3 Cl -0.584974 4 Cl -0.719068 5 Cl -0.719068 6 Br -0.517108 7 Br -0.517108 8 Cl -0.584974 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2823.1831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2991 Tot= 0.2991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.2671 YY= -115.3710 ZZ= -113.4970 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4446 YY= -4.6593 ZZ= -2.7853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -116.9081 XYY= 0.0000 XXY= 0.0000 XXZ= -32.0058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -43.2816 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.8385 YYYY= -3080.2314 ZZZZ= -1425.2725 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -575.2437 XXZZ= -331.7196 YYZZ= -755.2699 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.263464419720D+02 E-N=-7.236274670435D+03 KE= 2.329842628074D+03 Symmetry A1 KE= 1.052337502881D+03 Symmetry A2 KE= 1.119095354683D+02 Symmetry B1 KE= 4.820875464228D+02 Symmetry B2 KE= 6.835080433019D+02 Exact polarizability: 86.851 0.000 128.755 0.000 0.000 128.123 Approx polarizability: 132.269 0.000 163.500 0.000 0.000 189.514 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 7223 LenC2= 901 LenP2D= 6238. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6402 -2.9807 0.0019 0.0023 0.0030 0.5679 Low frequencies --- 17.1052 50.8703 78.5202 Diagonal vibrational polarizability: 37.4311806 98.9635151 67.7899542 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 -- 17.1052 50.8702 78.5202 Red. masses -- 51.5804 43.2949 42.4243 Frc consts -- 0.0089 0.0660 0.1541 IR Inten -- 0.3550 0.0000 0.0384 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 13 0.00 0.00 -0.09 -0.12 0.00 0.00 0.00 -0.13 -0.03 3 17 0.00 -0.37 0.11 0.61 0.00 0.00 0.00 0.55 -0.25 4 17 0.00 0.00 -0.39 0.00 -0.12 0.00 -0.08 0.00 0.14 5 17 0.00 0.00 -0.39 0.00 0.12 0.00 0.08 0.00 0.14 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 -- 98.9084 102.9760 120.6362 Red. masses -- 41.8800 37.9563 38.5896 Frc consts -- 0.2414 0.2371 0.3309 IR Inten -- 0.0993 2.2063 12.7171 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.37 0.24 0.00 0.00 0.00 0.28 0.01 2 13 0.00 0.15 -0.37 0.24 0.00 0.00 0.00 0.28 -0.01 3 17 0.00 0.38 0.25 -0.02 0.00 0.00 0.00 -0.37 0.37 4 17 0.00 0.17 0.00 0.31 0.00 0.55 0.00 0.29 0.00 5 17 0.00 0.17 0.00 0.31 0.00 -0.55 0.00 0.29 0.00 6 35 0.00 -0.29 0.14 -0.21 0.00 0.00 0.00 -0.06 -0.23 7 35 0.00 -0.29 -0.14 -0.21 0.00 0.00 0.00 -0.06 0.23 8 17 0.00 0.38 -0.25 -0.02 0.00 0.00 0.00 -0.37 -0.37 7 8 9 B1 A2 A1 Frequencies -- 123.6156 157.7514 158.7404 Red. masses -- 34.2041 31.2925 40.9903 Frc consts -- 0.3079 0.4588 0.6086 IR Inten -- 5.5290 0.0000 5.5255 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 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 -0.06 -0.15 3 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 -0.30 0.04 4 17 -0.36 0.00 0.35 0.00 -0.38 0.00 -0.02 0.00 0.55 5 17 -0.36 0.00 -0.35 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 -0.21 7 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.21 8 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 0.30 0.04 10 11 12 A1 A2 B2 Frequencies -- 194.5503 263.4811 280.6815 Red. masses -- 35.1165 31.0408 38.2800 Frc consts -- 0.7831 1.2696 1.7768 IR Inten -- 1.2201 0.0000 26.6164 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.39 -0.17 0.50 0.00 0.00 0.00 -0.11 -0.17 2 13 0.00 0.39 -0.17 -0.50 0.00 0.00 0.00 -0.11 0.17 3 17 0.00 -0.13 -0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 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 -0.03 0.18 0.02 0.00 0.00 0.00 -0.11 0.19 7 35 0.00 0.03 0.18 -0.02 0.00 0.00 0.00 -0.11 -0.19 8 17 0.00 0.13 -0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 13 14 15 A1 B1 B2 Frequencies -- 309.4533 412.0212 420.3941 Red. masses -- 36.4221 29.3487 30.3003 Frc consts -- 2.0550 2.9355 3.1551 IR Inten -- 2.0955 139.3783 420.4667 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.04 0.13 0.59 0.00 0.00 0.00 0.60 -0.22 2 13 0.00 0.04 0.13 0.59 0.00 0.00 0.00 0.60 0.22 3 17 0.00 0.15 0.21 -0.04 0.00 0.00 0.00 -0.09 -0.13 4 17 0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.20 0.00 5 17 -0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.20 0.00 6 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 0.13 7 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.08 -0.13 8 17 0.00 -0.15 0.21 -0.04 0.00 0.00 0.00 -0.09 0.13 16 17 18 A1 B2 A1 Frequencies -- 462.9988 569.4729 581.1480 Red. masses -- 29.6587 29.4462 29.3232 Frc consts -- 3.7460 5.6263 5.8349 IR Inten -- 36.4482 24.7892 289.0731 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.61 -0.24 0.00 0.14 0.59 0.00 0.18 0.58 2 13 0.00 -0.61 -0.24 0.00 0.14 -0.59 0.00 -0.18 0.58 3 17 0.00 -0.08 -0.09 0.00 -0.16 -0.31 0.00 -0.16 -0.31 4 17 0.18 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 -0.02 5 17 -0.18 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.02 6 35 0.00 -0.07 0.11 0.00 0.03 -0.06 0.00 0.03 -0.05 7 35 0.00 0.07 0.11 0.00 0.03 0.06 0.00 -0.03 -0.05 8 17 0.00 0.08 -0.09 0.00 -0.16 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 13 and mass 26.98154 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 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 -- 3342.478567171.224209192.23737 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) 0.02591 0.01208 0.00942 Rotational constants (GHZ): 0.53994 0.25166 0.19633 Zero-point vibrational energy 26337.7 (Joules/Mol) 6.29487 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.61 73.19 112.97 142.31 148.16 (Kelvin) 173.57 177.86 226.97 228.39 279.91 379.09 403.84 445.23 592.81 604.85 666.15 819.34 836.14 Zero-point correction= 0.010032 (Hartree/Particle) Thermal correction to Energy= 0.022569 Thermal correction to Enthalpy= 0.023513 Thermal correction to Gibbs Free Energy= -0.033464 Sum of electronic and zero-point Energies= -2352.421345 Sum of electronic and thermal Energies= -2352.408807 Sum of electronic and thermal Enthalpies= -2352.407863 Sum of electronic and thermal Free Energies= -2352.464841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.162 36.757 119.920 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.377 Vibrational 12.385 30.796 44.076 Vibration 1 0.593 1.986 6.945 Vibration 2 0.595 1.977 4.783 Vibration 3 0.600 1.964 3.928 Vibration 4 0.604 1.950 3.476 Vibration 5 0.605 1.947 3.397 Vibration 6 0.609 1.932 3.090 Vibration 7 0.610 1.929 3.043 Vibration 8 0.621 1.894 2.577 Vibration 9 0.621 1.893 2.565 Vibration 10 0.635 1.847 2.184 Vibration 11 0.670 1.740 1.639 Vibration 12 0.680 1.709 1.530 Vibration 13 0.699 1.656 1.365 Vibration 14 0.776 1.444 0.920 Vibration 15 0.783 1.426 0.891 Vibration 16 0.821 1.332 0.757 Vibration 17 0.926 1.097 0.505 Vibration 18 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.246916D+16 15.392550 35.442656 Total V=0 0.101558D+21 20.006715 46.067164 Vib (Bot) 0.358529D+01 0.554524 1.276839 Vib (Bot) 1 0.121113D+02 1.083190 2.494137 Vib (Bot) 2 0.406339D+01 0.608888 1.402017 Vib (Bot) 3 0.262341D+01 0.418865 0.964473 Vib (Bot) 4 0.207536D+01 0.317094 0.730136 Vib (Bot) 5 0.199180D+01 0.299246 0.689040 Vib (Bot) 6 0.169375D+01 0.228849 0.526944 Vib (Bot) 7 0.165177D+01 0.217948 0.501845 Vib (Bot) 8 0.128243D+01 0.108032 0.248754 Vib (Bot) 9 0.127405D+01 0.105187 0.242203 Vib (Bot) 10 0.102701D+01 0.011576 0.026654 Vib (Bot) 11 0.735906D+00 -0.133178 -0.306653 Vib (Bot) 12 0.684736D+00 -0.164477 -0.378722 Vib (Bot) 13 0.611249D+00 -0.213782 -0.492252 Vib (Bot) 14 0.428751D+00 -0.367795 -0.846880 Vib (Bot) 15 0.417552D+00 -0.379289 -0.873345 Vib (Bot) 16 0.366449D+00 -0.435986 -1.003895 Vib (Bot) 17 0.270400D+00 -0.567993 -1.307852 Vib (Bot) 18 0.261907D+00 -0.581852 -1.339765 Vib (V=0) 0.147465D+06 5.168689 11.901347 Vib (V=0) 1 0.126216D+02 1.101114 2.535409 Vib (V=0) 2 0.459403D+01 0.662194 1.524759 Vib (V=0) 3 0.317063D+01 0.501145 1.153930 Vib (V=0) 4 0.263474D+01 0.420738 0.968786 Vib (V=0) 5 0.255360D+01 0.407153 0.937505 Vib (V=0) 6 0.226601D+01 0.355261 0.818020 Vib (V=0) 7 0.222578D+01 0.347483 0.800109 Vib (V=0) 8 0.187645D+01 0.273337 0.629382 Vib (V=0) 9 0.186865D+01 0.271529 0.625218 Vib (V=0) 10 0.164226D+01 0.215442 0.496072 Vib (V=0) 11 0.138970D+01 0.142920 0.329085 Vib (V=0) 12 0.134786D+01 0.129644 0.298517 Vib (V=0) 13 0.128970D+01 0.110488 0.254409 Vib (V=0) 14 0.115866D+01 0.063954 0.147260 Vib (V=0) 15 0.115142D+01 0.061234 0.140997 Vib (V=0) 16 0.111991D+01 0.049182 0.113246 Vib (V=0) 17 0.106843D+01 0.028747 0.066193 Vib (V=0) 18 0.106444D+01 0.027122 0.062451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265679D+07 6.424358 14.792631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000083783 -0.000035791 2 13 0.000000000 -0.000083783 -0.000035791 3 17 0.000000000 -0.000001563 0.000020423 4 17 0.000048763 0.000000000 0.000011542 5 17 -0.000048763 0.000000000 0.000011542 6 35 0.000000000 -0.000003650 0.000003827 7 35 0.000000000 0.000003650 0.000003827 8 17 0.000000000 0.000001563 0.000020423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083783 RMS 0.000030631 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. Eigenvalues --- 0.00058 0.00470 0.01113 0.01625 0.01658 Eigenvalues --- 0.02003 0.02236 0.03041 0.03872 0.05433 Eigenvalues --- 0.08353 0.11886 0.13812 0.19147 0.23537 Eigenvalues --- 0.27225 0.37800 0.39076 Angle between quadratic step and forces= 62.98 degrees. ClnCor: largest displacement from symmetrization is 9.33D-12 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.20D-28 for atom 4. TrRot= 0.000000 0.000000 0.000001 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 3.06958 0.00008 0.00000 0.00073 0.00073 3.07031 Z1 0.85902 -0.00004 0.00000 -0.00027 -0.00027 0.85875 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.06958 -0.00008 0.00000 -0.00073 -0.00073 -3.07031 Z2 0.85902 -0.00004 0.00000 -0.00027 -0.00027 0.85875 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 4.93966 0.00000 0.00000 -0.00059 -0.00059 4.93907 Z3 4.34931 0.00002 0.00000 0.00054 0.00054 4.34985 X4 3.07367 0.00005 0.00000 0.00008 0.00008 3.07375 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.84222 0.00001 0.00000 -0.00036 -0.00035 0.84186 X5 -3.07367 -0.00005 0.00000 -0.00008 -0.00008 -3.07375 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.84222 0.00001 0.00000 -0.00036 -0.00035 0.84186 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 5.21681 0.00000 0.00000 0.00114 0.00114 5.21795 Z6 -2.84067 0.00000 0.00000 0.00009 0.00009 -2.84058 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.21681 0.00000 0.00000 -0.00114 -0.00114 -5.21795 Z7 -2.84067 0.00000 0.00000 0.00009 0.00009 -2.84058 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -4.93966 0.00000 0.00000 0.00059 0.00059 -4.93907 Z8 4.34931 0.00002 0.00000 0.00054 0.00054 4.34985 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-7.912172D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\Gen\Al2Br2Cl4\AH404\26-Sep-2012\0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=cards\\cis_Br_Al2Cl2Br 2_Freq\\0,1\Al,0.,1.62435,0.454576\Al,0.,-1.62435,0.454576\Cl,0.,2.613 955,2.301558\Cl,1.626516,0.,0.445682\Cl,-1.626516,0.,0.445682\Br,0.,2. 760616,-1.503216\Br,0.,-2.760616,-1.503216\Cl,0.,-2.613955,2.301558\\V ersion=EM64L-G09RevA.02\State=1-A1\HF=-2352.4313765\RMSD=6.429e-09\RMS F=3.063e-05\ZeroPoint=0.0100315\Thermal=0.0225691\Dipole=0.,0.,-0.1176 71\DipoleDeriv=1.2557386,0.,0.,0.,2.2796506,-0.0651829,0.,-0.0828683,1 .9280617,1.2557386,0.,0.,0.,2.2796506,0.0651829,0.,0.0828683,1.9280617 ,-0.3067334,0.,0.,0.,-0.5787379,-0.22834,0.,-0.3035123,-0.86945,-0.685 5304,0.,-0.0215357,0.,-1.1556234,0.,-0.00829,0.,-0.3160506,-0.6855304, 0.,0.0215357,0.,-1.1556234,0.,0.00829,0.,-0.3160506,-0.2634748,0.,0.,0 .,-0.5452893,0.2499229,0.,0.3507295,-0.7425611,-0.2634748,0.,0.,0.,-0. 5452893,-0.2499229,0.,-0.3507295,-0.7425611,-0.3067334,0.,0.,0.,-0.578 7379,0.22834,0.,0.3035123,-0.86945\Polar=86.8509397,0.,128.7553556,-0. 0000001,-0.0000001,128.1234196\PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]\NIma g=0\\0.07888306,0.,0.15542545,0.,0.00995227,0.23967584,0.03615471,0.,0 .,0.07888306,0.,-0.02329582,0.00041679,0.,0.15542545,0.,-0.00041679,0. 00578340,0.,-0.00995227,0.23967584,-0.00917730,0.,0.,-0.00457376,0.,0. ,0.00803215,0.,-0.04192073,-0.06108637,0.,0.00317150,0.00011115,0.,0.0 4765750,0.,-0.06001008,-0.12577680,0.,0.00253937,-0.00153921,0.,0.0679 3294,0.13507091,-0.04452943,0.02427489,0.00027230,-0.04452943,-0.02427 489,0.00027230,0.00097875,0.00241372,0.00083497,0.10613192,0.01420013, -0.02944931,-0.00025831,-0.01420013,-0.02944931,0.00025831,0.00543082, -0.00482640,-0.00409876,0.,0.07026822,-0.00022727,0.00025534,-0.009100 45,-0.00022727,-0.00025534,-0.00910045,0.00297832,-0.00445454,-0.00058 229,-0.00064400,0.,0.01666163,-0.04452943,-0.02427489,-0.00027230,-0.0 4452943,0.02427489,-0.00027230,0.00097875,-0.00241372,-0.00083497,-0.0 2090588,0.,0.00014789,0.10613192,-0.01420013,-0.02944931,-0.00025831,0 .01420013,-0.02944931,0.00025831,-0.00543082,-0.00482640,-0.00409876,0 .,0.00768890,0.,0.,0.07026822,0.00022727,0.00025534,-0.00910045,0.0002 2727,-0.00025534,-0.00910045,-0.00297832,-0.00445454,-0.00058229,-0.00 014789,0.,0.00384366,0.00064400,0.,0.01666163,-0.00810905,0.,0.,-0.004 11880,0.,0.,0.00259534,0.,0.,0.00093766,0.00493821,-0.00250299,0.00093 766,-0.00493821,0.00250299,0.00669876,0.,-0.03751653,0.05147851,0.,0.0 0303475,0.00013345,0.,0.00205254,-0.00126106,0.00210624,-0.00470284,0. 00394435,-0.00210624,-0.00470284,0.00394435,0.,0.04310461,0.,0.0497930 8,-0.09857246,0.,-0.00271020,-0.00136988,0.,0.00203714,-0.00755307,-0. 00071132,0.00399468,-0.00056991,0.00071132,0.00399468,-0.00056991,0.,- 0.05821921,0.10780918,-0.00411880,0.,0.,-0.00810905,0.,0.,0.00061860,0 .,0.,0.00093766,-0.00493821,-0.00250299,0.00093766,0.00493821,0.002502 99,0.00043984,0.,0.,0.00669876,0.,0.00303475,-0.00013345,0.,-0.0375165 3,-0.05147851,0.,-0.00063688,-0.00050779,-0.00210624,-0.00470284,-0.00 394435,0.00210624,-0.00470284,-0.00394435,0.,-0.00063279,0.00052819,0. ,0.04310461,0.,0.00271020,-0.00136988,0.,-0.04979308,-0.09857246,0.,-0 .00058164,-0.00010635,-0.00071132,-0.00399468,-0.00056991,0.00071132,- 0.00399468,-0.00056991,0.,-0.00052819,0.00093240,0.,0.05821921,0.10780 918,-0.00457376,0.,0.,-0.00917730,0.,0.,0.00054747,0.,0.,0.00097875,-0 .00543082,0.00297832,0.00097875,0.00543082,-0.00297832,0.00061860,0.,0 .,0.00259534,0.,0.,0.00803215,0.,0.00317150,-0.00011115,0.,-0.04192073 ,0.06108637,0.,-0.00067113,-0.00049586,-0.00241372,-0.00482640,0.00445 454,0.00241372,-0.00482640,0.00445454,0.,-0.00063688,0.00058164,0.,0.0 0205254,-0.00203714,0.,0.04765750,0.,-0.00253937,-0.00153921,0.,0.0600 1008,-0.12577680,0.,0.00049586,0.00106910,0.00083497,0.00409876,-0.000 58229,-0.00083497,0.00409876,-0.00058229,0.,0.00050779,-0.00010635,0., 0.00126106,-0.00755307,0.,-0.06793294,0.13507091\\0.,-0.00008378,0.000 03579,0.,0.00008378,0.00003579,0.,0.00000156,-0.00002042,-0.00004876,0 .,-0.00001154,0.00004876,0.,-0.00001154,0.,0.00000365,-0.00000383,0.,- 0.00000365,-0.00000383,0.,-0.00000156,-0.00002042\\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 2 minutes 22.7 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Sep 26 15:54:51 2012.