Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3684. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\FREQUENCY ANALYSIS\A l2Cl2Br2_5th_Iso_FRE.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; --------------------------------------- Al2Cl2Br2 5th Isomer Frequency Analysis --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.62715 Cl 0. 0. -1.62715 Cl 1.83594 2.62969 0. Cl -1.83594 -2.62969 0. Br 1.97426 -2.75267 0. Br -1.97426 2.75267 0. Al 0. 1.62301 0. Al 0. -1.62301 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 1.835944 2.629692 0.000000 4 17 0 -1.835944 -2.629692 0.000000 5 35 0 1.974255 -2.752665 0.000000 6 35 0 -1.974255 2.752665 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254300 0.000000 3 Cl 3.596330 3.596330 0.000000 4 Cl 3.596330 3.596330 6.414350 0.000000 5 Br 3.757987 3.757987 5.384134 3.812183 0.000000 6 Br 3.757987 3.757987 3.812183 5.384134 6.774909 7 Al 2.298209 2.298209 2.093826 4.632076 4.800435 8 Al 2.298209 2.298209 4.632076 2.093826 2.274602 6 7 8 6 Br 0.000000 7 Al 2.274602 0.000000 8 Al 4.800435 3.246012 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 1.835944 2.629692 0.000000 4 17 0 -1.835944 -2.629692 0.000000 5 35 0 1.974255 -2.752665 0.000000 6 35 0 -1.974255 2.752665 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238592 0.2263303 0.1890910 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 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 13 No pseudopotential on this center. 8 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 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 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 **** 8 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9225522138 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628814 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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=37662158. 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 4.40D+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 8.67D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.28D-01 1.56D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.95D-02 2.79D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.17D-04 2.11D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 4.39D-07 1.53D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.83D-10 5.68D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.70D-12 2.47D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.70D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 106 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88774 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77932 -0.51123 -0.50843 -0.46392 -0.43350 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40893 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04770 -0.03210 0.01408 0.01980 Alpha virt. eigenvalues -- 0.02802 0.03040 0.05050 0.08432 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16965 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27906 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33676 0.35197 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41236 0.43368 0.44139 0.47423 0.47876 Alpha virt. eigenvalues -- 0.49369 0.52519 0.53262 0.53313 0.53588 Alpha virt. eigenvalues -- 0.54346 0.55205 0.55376 0.58851 0.61793 Alpha virt. eigenvalues -- 0.61935 0.63472 0.63952 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67042 0.68878 0.74324 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86735 0.89812 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05159 1.06558 1.09198 Alpha virt. eigenvalues -- 1.14461 1.25522 1.25843 19.29751 19.40976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883943 -0.050068 -0.018508 -0.018508 -0.017987 -0.017987 2 Cl -0.050068 16.883943 -0.018508 -0.018508 -0.017987 -0.017987 3 Cl -0.018508 -0.018508 16.823084 -0.000003 0.000002 -0.017335 4 Cl -0.018508 -0.018508 -0.000003 16.823084 -0.017335 0.000002 5 Br -0.017987 -0.017987 0.000002 -0.017335 6.756391 -0.000003 6 Br -0.017987 -0.017987 -0.017335 0.000002 -0.000003 6.756391 7 Al 0.199148 0.199148 0.419875 -0.004640 -0.001695 0.448369 8 Al 0.199148 0.199148 -0.004640 0.419875 0.448369 -0.001695 7 8 1 Cl 0.199148 0.199148 2 Cl 0.199148 0.199148 3 Cl 0.419875 -0.004640 4 Cl -0.004640 0.419875 5 Br -0.001695 0.448369 6 Br 0.448369 -0.001695 7 Al 11.291003 -0.044112 8 Al -0.044112 11.291003 Mulliken charges: 1 1 Cl -0.159181 2 Cl -0.159181 3 Cl -0.183967 4 Cl -0.183967 5 Br -0.149755 6 Br -0.149755 7 Al 0.492903 8 Al 0.492903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159181 2 Cl -0.159181 3 Cl -0.183967 4 Cl -0.183967 5 Br -0.149755 6 Br -0.149755 7 Al 0.492903 8 Al 0.492903 APT charges: 1 1 Cl -0.722482 2 Cl -0.722482 3 Cl -0.580840 4 Cl -0.580840 5 Br -0.519491 6 Br -0.519491 7 Al 1.822814 8 Al 1.822814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722482 2 Cl -0.722482 3 Cl -0.580840 4 Cl -0.580840 5 Br -0.519491 6 Br -0.519491 7 Al 1.822814 8 Al 1.822814 Electronic spatial extent (au): = 2637.2583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6696 YY= -116.8687 ZZ= -102.9081 XY= 0.5820 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1875 YY= -5.3865 ZZ= 8.5740 XY= 0.5820 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4180 YYYY= -3096.5233 ZZZZ= -521.3386 XXXY= 130.7286 XXXZ= 0.0000 YYYX= 137.6035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6969 XXZZ= -322.2832 YYZZ= -572.5707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7127 N-N= 8.239225522138D+02 E-N=-7.231273293731D+03 KE= 2.329924166235D+03 Symmetry AG KE= 1.006872107195D+03 Symmetry BG KE= 1.577372923054D+02 Symmetry AU KE= 4.362807588698D+02 Symmetry BU KE= 7.290340078651D+02 Exact polarizability: 118.826 -9.495 117.613 0.000 0.000 78.165 Approx polarizability: 171.688 -13.512 143.218 0.000 0.000 111.046 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 --- -4.0872 -2.1697 -0.0043 -0.0042 -0.0029 1.2886 Low frequencies --- 17.7558 48.9700 72.9549 Diagonal vibrational polarizability: 74.8629777 98.6139046 41.2904320 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 BU AU AG Frequencies -- 17.7558 48.9700 72.9548 Red. masses -- 43.7728 46.9520 52.1495 Frc consts -- 0.0081 0.0663 0.1635 IR Inten -- 0.4810 0.0707 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 2 17 0.37 0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 3 17 -0.11 0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 4 17 -0.11 0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 5 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 6 35 -0.14 -0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 7 13 0.08 0.11 0.00 0.00 0.00 0.16 0.21 -0.12 0.00 8 13 0.08 0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 4 5 6 AG BG AU Frequencies -- 104.9591 109.5801 117.1539 Red. masses -- 39.5812 36.5418 34.7008 Frc consts -- 0.2569 0.2585 0.2806 IR Inten -- 0.0000 0.0000 8.6702 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 0.45 2 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 0.45 3 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 -0.41 4 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 -0.41 5 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 6 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 13 0.29 0.06 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 8 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 0.33 7 8 9 BU BG BU Frequencies -- 119.6849 157.3921 159.6543 Red. masses -- 37.6894 31.2969 39.3928 Frc consts -- 0.3181 0.4568 0.5916 IR Inten -- 12.7607 0.0000 6.3136 Atom AN X Y Z X Y Z X Y Z 1 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 2 17 -0.06 0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 4 17 0.42 -0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 6 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 7 13 0.08 0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 8 13 0.08 0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 10 11 12 AG BG BU Frequencies -- 191.6597 263.8350 280.1243 Red. masses -- 36.5343 31.0101 37.8776 Frc consts -- 0.7907 1.2718 1.7512 IR Inten -- 0.0000 0.0000 28.8158 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 0.00 0.50 0.00 0.06 0.51 0.00 2 17 0.00 0.00 0.27 0.00 -0.50 0.00 0.06 0.51 0.00 3 17 0.43 0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 4 17 -0.43 -0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 5 35 0.22 -0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 6 35 -0.22 0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 7 13 0.16 0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 8 13 -0.16 -0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 13 14 15 AG AU BU Frequencies -- 307.9889 413.1727 421.3538 Red. masses -- 36.4759 29.3574 30.1845 Frc consts -- 2.0386 2.9528 3.1574 IR Inten -- 0.0000 149.0563 438.8026 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.02 -0.21 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.02 -0.21 0.00 3 17 0.20 0.14 0.00 0.00 0.00 0.04 -0.13 -0.09 0.00 4 17 -0.20 -0.14 0.00 0.00 0.00 0.04 -0.13 -0.09 0.00 5 35 0.12 -0.08 0.00 0.00 0.00 0.02 0.12 -0.07 0.00 6 35 -0.12 0.08 0.00 0.00 0.00 0.02 0.12 -0.07 0.00 7 13 0.14 -0.05 0.00 0.00 0.00 -0.59 -0.22 0.60 0.00 8 13 -0.14 0.05 0.00 0.00 0.00 -0.59 -0.22 0.60 0.00 16 17 18 AG AG BU Frequencies -- 459.4162 574.1600 578.9753 Red. masses -- 29.6305 29.3886 29.3559 Frc consts -- 3.6847 5.7081 5.7978 IR Inten -- 0.0000 0.0000 316.1412 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.02 0.01 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.02 0.01 0.00 3 17 -0.07 -0.06 0.00 0.32 0.17 0.00 0.31 0.16 0.00 4 17 0.07 0.06 0.00 -0.32 -0.17 0.00 0.31 0.16 0.00 5 35 -0.12 0.07 0.00 -0.05 0.02 0.00 0.06 -0.03 0.00 6 35 0.12 -0.07 0.00 0.05 -0.02 0.00 0.06 -0.03 0.00 7 13 -0.27 0.60 0.00 -0.57 -0.21 0.00 -0.60 -0.14 0.00 8 13 0.27 -0.60 0.00 0.57 0.21 0.00 -0.60 -0.14 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2892.866347973.927599544.29815 X -0.39856 0.91714 0.00000 Y 0.91714 0.39856 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02994 0.01086 0.00907 Rotational constants (GHZ): 0.62386 0.22633 0.18909 Zero-point vibrational energy 26310.6 (Joules/Mol) 6.28839 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.55 70.46 104.97 151.01 157.66 (Kelvin) 168.56 172.20 226.45 229.71 275.76 379.60 403.04 443.13 594.46 606.23 661.00 826.09 833.02 Zero-point correction= 0.010021 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406267 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392777 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.975 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.801 44.133 Vibration 1 0.593 1.986 6.871 Vibration 2 0.595 1.978 4.859 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.942 3.276 Vibration 6 0.608 1.935 3.147 Vibration 7 0.609 1.933 3.105 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.554 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.739 1.636 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.442 0.915 Vibration 15 0.784 1.424 0.887 Vibration 16 0.817 1.340 0.768 Vibration 17 0.930 1.087 0.496 Vibration 18 0.936 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.254435D+16 15.405577 35.472652 Total V=0 0.103512D+21 20.014991 46.086221 Vib (Bot) 0.369590D+01 0.567720 1.307224 Vib (Bot) 1 0.116673D+02 1.066969 2.456788 Vib (Bot) 2 0.422184D+01 0.625502 1.440271 Vib (Bot) 3 0.282584D+01 0.451147 1.038805 Vib (Bot) 4 0.195339D+01 0.290789 0.669567 Vib (Bot) 5 0.186923D+01 0.271662 0.625525 Vib (Bot) 6 0.174549D+01 0.241917 0.557034 Vib (Bot) 7 0.170759D+01 0.232383 0.535081 Vib (Bot) 8 0.128549D+01 0.109070 0.251143 Vib (Bot) 9 0.126641D+01 0.102573 0.236183 Vib (Bot) 10 0.104362D+01 0.018541 0.042692 Vib (Bot) 11 0.734789D+00 -0.133837 -0.308171 Vib (Bot) 12 0.686300D+00 -0.163486 -0.376441 Vib (Bot) 13 0.614675D+00 -0.211354 -0.486662 Vib (Bot) 14 0.427185D+00 -0.369384 -0.850537 Vib (Bot) 15 0.416295D+00 -0.380599 -0.876361 Vib (Bot) 16 0.370405D+00 -0.431323 -0.993158 Vib (Bot) 17 0.266951D+00 -0.573569 -1.320691 Vib (Bot) 18 0.263463D+00 -0.579281 -1.333843 Vib (V=0) 0.150361D+06 5.177135 11.920793 Vib (V=0) 1 0.121780D+02 1.085575 2.499629 Vib (V=0) 2 0.475134D+01 0.676816 1.558427 Vib (V=0) 3 0.336973D+01 0.527595 1.214833 Vib (V=0) 4 0.251637D+01 0.400774 0.922816 Vib (V=0) 5 0.243494D+01 0.386489 0.889924 Vib (V=0) 6 0.231569D+01 0.364680 0.839707 Vib (V=0) 7 0.227928D+01 0.357798 0.823861 Vib (V=0) 8 0.187931D+01 0.273998 0.630904 Vib (V=0) 9 0.186154D+01 0.269872 0.621402 Vib (V=0) 10 0.165721D+01 0.219377 0.505135 Vib (V=0) 11 0.138877D+01 0.142631 0.328420 Vib (V=0) 12 0.134912D+01 0.130051 0.299454 Vib (V=0) 13 0.129235D+01 0.111382 0.256466 Vib (V=0) 14 0.115764D+01 0.063573 0.146381 Vib (V=0) 15 0.115062D+01 0.060931 0.140298 Vib (V=0) 16 0.112225D+01 0.050091 0.115339 Vib (V=0) 17 0.106680D+01 0.028083 0.064664 Vib (V=0) 18 0.106517D+01 0.027417 0.063131 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265576D+07 6.424189 14.792241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000021997 2 17 0.000000000 0.000000000 0.000021997 3 17 -0.000002687 -0.000012207 0.000000000 4 17 0.000002687 0.000012207 0.000000000 5 35 0.000002227 0.000004667 0.000000000 6 35 -0.000002227 -0.000004667 0.000000000 7 13 0.000019348 -0.000015902 0.000000000 8 13 -0.000019348 0.000015902 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021997 RMS 0.000010385 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 --- 0.00057 0.00474 0.01078 0.01697 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03870 0.05386 Eigenvalues --- 0.08357 0.11760 0.13773 0.19259 0.23300 Eigenvalues --- 0.26931 0.38046 0.38859 Angle between quadratic step and forces= 62.46 degrees. ClnCor: largest displacement from symmetrization is 1.05D-10 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.18D-15 for atom 5. TrRot= 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.000008 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.07487 -0.00002 0.00000 -0.00003 -0.00003 3.07483 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.07487 0.00002 0.00000 0.00003 0.00003 -3.07483 X3 3.46943 0.00000 0.00000 0.00017 0.00025 3.46968 Y3 4.96940 -0.00001 0.00000 -0.00041 -0.00047 4.96893 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.46943 0.00000 0.00000 -0.00017 -0.00025 -3.46968 Y4 -4.96940 0.00001 0.00000 0.00041 0.00047 -4.96893 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 3.73080 0.00000 0.00000 0.00021 0.00012 3.73092 Y5 -5.20178 0.00000 0.00000 0.00084 0.00078 -5.20100 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -3.73080 0.00000 0.00000 -0.00021 -0.00012 -3.73092 Y6 5.20178 0.00000 0.00000 -0.00084 -0.00078 5.20100 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00002 0.00000 0.00016 0.00021 0.00021 Y7 3.06704 -0.00002 0.00000 -0.00026 -0.00026 3.06678 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 0.00000 -0.00002 0.00000 -0.00016 -0.00021 -0.00021 Y8 -3.06704 0.00002 0.00000 0.00026 0.00026 -3.06678 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.894963D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2 Br2 5th Isomer Frequency Analysis||0,1|Cl,0.,0.,1.62715|Cl,0.,0.,-1.62 715|Cl,1.835944,2.629692,0.|Cl,-1.835944,-2.629692,0.|Br,1.974255,-2.7 52665,0.|Br,-1.974255,2.752665,0.|Al,0.,1.623006,0.|Al,0.,-1.623006,0. ||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=4.471e-009 |RMSF=1.038e-005|ZeroPoint=0.0100212|Thermal=0.0225672|Dipole=0.,0.,0. |DipoleDeriv=-0.3137641,0.0343688,0.,0.0713993,-1.151588,0.,0.,0.,-0.7 020952,-0.3137641,0.0343688,0.,0.0713993,-1.151588,0.,0.,0.,-0.7020952 ,-0.8457373,-0.3143615,0.,-0.2240571,-0.5846173,0.,0.,0.,-0.3121668,-0 .8457373,-0.3143615,0.,-0.2240571,-0.5846173,0.,0.,0.,-0.3121668,-0.73 10276,0.3034266,0.,0.2226024,-0.5380619,0.,0.,0.,-0.289384,-0.7310276, 0.3034266,0.,0.2226024,-0.5380619,0.,0.,0.,-0.289384,1.890529,-0.02343 39,0.,-0.0699446,2.2742671,0.,0.,0.,1.303646,1.890529,-0.0234339,0.,-0 .0699446,2.2742671,0.,0.,0.,1.303646|Polar=118.8258585,-9.4945974,117. 6133834,0.,0.,78.165266|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0|| 0.01671833,0.00047239,0.07014940,0.,0.,0.10652802,0.00387503,-0.000016 22,0.,0.01671833,-0.00001622,0.00775079,0.,0.00047239,0.07014940,0.,0. ,-0.02067558,0.,0.,0.10652802,-0.00046182,-0.00404705,0.00077082,-0.00 046182,-0.00404705,-0.00077083,0.13452914,-0.00438140,-0.00485491,0.00 237444,-0.00438140,-0.00485491,-0.00237444,0.06920752,0.04928086,0.002 89913,0.00540041,0.00102790,-0.00289913,-0.00540041,0.00102790,0.,0.,0 .00794673,-0.00046182,-0.00404705,-0.00077082,-0.00046182,-0.00404705, 0.00077082,-0.00004242,-0.00056276,0.,0.13452914,-0.00438140,-0.004854 91,-0.00237444,-0.00438140,-0.00485491,0.00237444,-0.00056276,-0.00066 225,0.,0.06920752,0.04928086,-0.00289913,-0.00540041,0.00102790,0.0028 9913,0.00540041,0.00102790,0.,0.,0.00068774,0.,0.,0.00794673,-0.000464 01,0.00363373,0.00060457,-0.00046401,0.00363373,-0.00060457,0.00093051 ,0.00048885,0.,-0.00705817,0.00199127,0.,0.10532236,0.00390679,-0.0043 7415,-0.00200529,0.00390679,-0.00437415,0.00200529,-0.00044694,-0.0005 8763,0.,-0.00156175,0.00205013,0.,-0.05590875,0.04118324,0.00257893,-0 .00483242,0.00091664,-0.00257893,0.00483242,0.00091664,0.,0.,0.0004778 0,0.,0.,0.00251353,0.,0.,0.00663342,-0.00046401,0.00363373,-0.00060456 ,-0.00046401,0.00363373,0.00060456,-0.00705817,0.00199127,0.,0.0009305 1,0.00048885,0.,-0.00011842,0.00046282,0.,0.10532236,0.00390679,-0.004 37415,0.00200529,0.00390679,-0.00437415,-0.00200529,-0.00156175,0.0020 5013,0.,-0.00044694,-0.00058763,0.,0.00046282,-0.00052625,0.,-0.055908 75,0.04118324,-0.00257893,0.00483242,0.00091664,0.00257893,-0.00483242 ,0.00091664,0.,0.,0.00251353,0.,0.,0.00047780,0.,0.,0.00053551,0.,0.,0 .00663342,-0.00937085,0.00018523,0.00003131,-0.00937085,0.00018523,-0. 00003131,-0.12589347,-0.06235395,0.,-0.00154196,-0.00000812,0.,-0.0012 5336,0.00000773,0.,-0.09689490,0.04963331,0.,0.23871509,0.00024653,-0. 02972103,0.02450541,0.00024653,-0.02972103,-0.02450542,-0.06114181,-0. 04352872,0.,0.00259984,0.00315744,0.,-0.00243403,0.00273726,0.,0.04813 239,-0.03610844,0.,0.01220489,0.15621028,-0.00009711,0.01432021,-0.044 87076,0.00009711,-0.01432021,-0.04487076,0.,0.,-0.00907174,0.,0.,-0.00 460986,0.,0.,-0.00399273,0.,0.,-0.00800080,0.,0.,0.07914235,-0.0093708 5,0.00018523,-0.00003131,-0.00937085,0.00018523,0.00003131,-0.00154196 ,-0.00000812,0.,-0.12589347,-0.06235395,0.,-0.09689490,0.04963331,0.,- 0.00125336,0.00000773,0.,0.00561030,0.00014567,0.,0.23871509,0.0002465 2,-0.02972103,-0.02450541,0.00024652,-0.02972103,0.02450541,0.00259984 ,0.00315744,0.,-0.06114181,-0.04352872,0.,0.04813239,-0.03610844,0.,-0 .00243403,0.00273726,0.,0.00014567,-0.02302576,0.,0.01220489,0.1562102 8,0.00009711,-0.01432021,-0.04487076,-0.00009711,0.01432021,-0.0448707 6,0.,0.,-0.00460986,0.,0.,-0.00907174,0.,0.,-0.00800080,0.,0.,-0.00399 273,0.,0.,0.03627430,0.,0.,0.07914235||0.,0.,0.00002200,0.,0.,-0.00002 200,0.00000269,0.00001221,0.,-0.00000269,-0.00001221,0.,-0.00000223,-0 .00000467,0.,0.00000223,0.00000467,0.,-0.00001935,0.00001590,0.,0.0000 1935,-0.00001590,0.|||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:57:10 2014.