Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4968. 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=H:\3rd year labs inorganic\project\AL2CL4BR2_TRANSBR_C2H_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- al2cl4br2_transbr_c2h_freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62286 0. Al 0. -1.62286 0. Br -1.97438 2.75232 0. Cl -1.83606 -2.6293 0. Cl 0. 0. 1.62713 Cl 0. 0. -1.62713 Br 1.97438 -2.75232 0. Cl 1.83606 2.6293 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 13 0 0.000000 1.622861 0.000000 2 13 0 0.000000 -1.622861 0.000000 3 35 0 -1.974378 2.752323 0.000000 4 17 0 -1.836056 -2.629295 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 1.974378 -2.752323 0.000000 8 17 0 1.836056 2.629295 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245722 0.000000 3 Br 2.274610 4.800042 0.000000 4 Cl 4.631623 2.093803 5.383395 0.000000 5 Cl 2.298094 2.298094 3.757793 3.596088 0.000000 6 Cl 2.298094 2.298094 3.757793 3.596088 3.254264 7 Br 4.800042 2.274610 6.774496 3.812420 3.757793 8 Cl 2.093803 4.631623 3.812420 6.413827 3.596088 6 7 8 6 Cl 0.000000 7 Br 3.757793 0.000000 8 Cl 3.596088 5.383395 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 13 0 0.000000 1.622861 0.000000 2 13 0 0.000000 -1.622861 0.000000 3 35 0 -1.974378 2.752323 0.000000 4 17 0 -1.836056 -2.629295 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 1.974378 -2.752323 0.000000 8 17 0 1.836056 2.629295 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238386 0.2263706 0.1891167 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 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 823.9615742204 Hartrees. Warning! Br atom 3 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= 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) = -2352.41628816 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 8.69D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.14D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.87D-02 2.73D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.31D-04 1.98D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.56D-07 1.08D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.89D-10 4.64D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.55D-12 2.40D-07. 1 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 2.52D-15 9.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 105 with 15 vectors. Isotropic polarizability for W= 0.000000 104.86 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 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50845 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41233 -0.40893 -0.40140 -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 -- -0.06385 -0.04767 -0.03208 0.01406 0.01980 Alpha virt. eigenvalues -- 0.02804 0.03043 0.05053 0.08433 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16964 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27903 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35197 0.37258 0.37425 0.37833 Alpha virt. eigenvalues -- 0.41235 0.43371 0.44136 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52519 0.53266 0.53314 0.53587 Alpha virt. eigenvalues -- 0.54345 0.55203 0.55379 0.58849 0.61790 Alpha virt. eigenvalues -- 0.61936 0.63476 0.63953 0.64566 0.64676 Alpha virt. eigenvalues -- 0.67049 0.68880 0.74326 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95094 0.95467 Alpha virt. eigenvalues -- 0.96897 0.97994 1.05162 1.06564 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25525 1.25846 19.29767 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291057 -0.044125 0.448364 -0.004641 0.199175 0.199175 2 Al -0.044125 11.291057 -0.001693 0.419888 0.199175 0.199175 3 Br 0.448364 -0.001693 6.756412 0.000002 -0.017994 -0.017994 4 Cl -0.004641 0.419888 0.000002 16.823075 -0.018518 -0.018518 5 Cl 0.199175 0.199175 -0.017994 -0.018518 16.883809 -0.050068 6 Cl 0.199175 0.199175 -0.017994 -0.018518 -0.050068 16.883809 7 Br -0.001693 0.448364 -0.000003 -0.017323 -0.017994 -0.017994 8 Cl 0.419888 -0.004641 -0.017323 -0.000003 -0.018518 -0.018518 7 8 1 Al -0.001693 0.419888 2 Al 0.448364 -0.004641 3 Br -0.000003 -0.017323 4 Cl -0.017323 -0.000003 5 Cl -0.017994 -0.018518 6 Cl -0.017994 -0.018518 7 Br 6.756412 0.000002 8 Cl 0.000002 16.823075 Mulliken charges: 1 1 Al 0.492799 2 Al 0.492799 3 Br -0.149771 4 Cl -0.183962 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149771 8 Cl -0.183962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492799 2 Al 0.492799 3 Br -0.149771 4 Cl -0.183962 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149771 8 Cl -0.183962 APT charges: 1 1 Al 1.822759 2 Al 1.822759 3 Br -0.519491 4 Cl -0.580834 5 Cl -0.722434 6 Cl -0.722434 7 Br -0.519491 8 Cl -0.580834 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822759 2 Al 1.822759 3 Br -0.519491 4 Cl -0.580834 5 Cl -0.722434 6 Cl -0.722434 7 Br -0.519491 8 Cl -0.580834 Electronic spatial extent (au): = 2636.9310 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= -114.6709 YY= -116.8649 ZZ= -102.9064 XY= 0.5827 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= -5.3842 ZZ= 8.5743 XY= 0.5827 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= -1362.5606 YYYY= -3095.7496 ZZZZ= -521.3168 XXXY= 130.7344 XXXZ= 0.0000 YYYX= 137.6162 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6092 XXZZ= -322.3064 YYZZ= -572.4474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7141 N-N= 8.239615742204D+02 E-N=-7.231351772863D+03 KE= 2.329924624799D+03 Symmetry AG KE= 1.006872181980D+03 Symmetry BG KE= 1.577374229221D+02 Symmetry AU KE= 4.362807863955D+02 Symmetry BU KE= 7.290342335009D+02 Exact polarizability: 118.832 -9.494 117.593 0.000 0.000 78.164 Approx polarizability: 171.701 -13.511 143.192 0.000 0.000 111.044 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 --- -4.2810 -2.4948 -0.0016 0.0012 0.0029 0.9598 Low frequencies --- 17.7196 48.9824 72.9515 Diagonal vibrational polarizability: 74.9851605 98.5887437 41.2859393 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 -- 17.7196 48.9824 72.9514 Red. masses -- 43.7717 46.9517 52.1453 Frc consts -- 0.0081 0.0664 0.1635 IR Inten -- 0.4805 0.0706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 -0.21 0.12 0.00 2 13 -0.08 -0.11 0.00 0.00 0.00 -0.16 0.21 -0.12 0.00 3 35 0.14 0.29 0.00 0.00 0.00 0.38 -0.04 0.45 0.00 4 17 0.11 -0.46 0.00 0.00 0.00 -0.55 0.33 -0.35 0.00 5 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 -0.07 6 17 -0.37 -0.11 0.00 0.00 0.00 -0.17 0.00 0.00 0.07 7 35 0.14 0.29 0.00 0.00 0.00 0.38 0.04 -0.45 0.00 8 17 0.11 -0.46 0.00 0.00 0.00 -0.55 -0.33 0.35 0.00 4 5 6 AG BG AU Frequencies -- 104.9583 109.5885 117.1615 Red. masses -- 39.5841 36.5418 34.7005 Frc consts -- 0.2569 0.2586 0.2806 IR Inten -- 0.0000 0.0000 8.6746 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 -0.06 0.00 0.00 0.00 -0.11 0.00 0.00 -0.33 2 13 0.29 0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 3 35 -0.22 0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 4 17 0.00 0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 17 0.00 0.00 0.04 -0.64 0.10 0.00 0.00 0.00 -0.45 6 17 0.00 0.00 -0.04 0.64 -0.10 0.00 0.00 0.00 -0.45 7 35 0.22 -0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 8 17 0.00 -0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 7 8 9 BU BG BU Frequencies -- 119.6738 157.3831 159.6593 Red. masses -- 37.6895 31.2981 39.3930 Frc consts -- 0.3180 0.4568 0.5916 IR Inten -- 12.7647 0.0000 6.3142 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 -0.30 0.00 0.00 0.00 0.52 -0.18 -0.04 0.00 2 13 -0.08 -0.30 0.00 0.00 0.00 -0.52 -0.18 -0.04 0.00 3 35 0.18 0.12 0.00 0.00 0.00 -0.09 -0.16 0.17 0.00 4 17 -0.42 0.28 0.00 0.00 0.00 0.27 -0.06 -0.29 0.00 5 17 0.06 -0.32 0.00 -0.07 -0.37 0.00 0.56 -0.07 0.00 6 17 0.06 -0.32 0.00 0.07 0.37 0.00 0.56 -0.07 0.00 7 35 0.18 0.12 0.00 0.00 0.00 0.09 -0.16 0.17 0.00 8 17 -0.42 0.28 0.00 0.00 0.00 -0.27 -0.06 -0.29 0.00 10 11 12 AG BG BU Frequencies -- 191.6731 263.9585 280.1672 Red. masses -- 36.5337 31.0091 37.8798 Frc consts -- 0.7908 1.2729 1.7518 IR Inten -- 0.0000 0.0000 28.7514 Atom AN X Y Z X Y Z X Y Z 1 13 -0.16 -0.40 0.00 0.00 0.00 0.50 -0.18 -0.11 0.00 2 13 0.16 0.40 0.00 0.00 0.00 -0.50 -0.18 -0.11 0.00 3 35 0.22 -0.05 0.00 0.00 0.00 0.01 0.18 -0.10 0.00 4 17 0.43 0.10 0.00 0.00 0.00 -0.04 -0.32 -0.21 0.00 5 17 0.00 0.00 0.27 0.00 0.50 0.00 0.06 0.51 0.00 6 17 0.00 0.00 -0.27 0.00 -0.50 0.00 0.06 0.51 0.00 7 35 -0.22 0.05 0.00 0.00 0.00 -0.01 0.18 -0.10 0.00 8 17 -0.43 -0.10 0.00 0.00 0.00 0.04 -0.32 -0.21 0.00 13 14 15 AG AU BU Frequencies -- 308.0241 413.2564 421.3666 Red. masses -- 36.4769 29.3576 30.1835 Frc consts -- 2.0391 2.9540 3.1575 IR Inten -- 0.0000 149.0521 438.7754 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 -0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 2 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 3 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 4 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 5 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 6 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 7 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 8 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 16 17 18 AG AG BU Frequencies -- 459.4409 574.1935 579.0109 Red. masses -- 29.6298 29.3886 29.3558 Frc consts -- 3.6850 5.7088 5.7985 IR Inten -- 0.0000 0.0000 316.1508 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.60 0.00 0.57 0.21 0.00 0.60 0.14 0.00 2 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 3 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 4 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 5 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 6 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 7 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 0.00 8 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 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 -- 2892.961897972.505949543.00131 X -0.39869 0.91709 0.00000 Y 0.91709 0.39869 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 0.00908 Rotational constants (GHZ): 0.62384 0.22637 0.18912 Zero-point vibrational energy 26312.9 (Joules/Mol) 6.28893 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.49 70.47 104.96 151.01 157.67 (Kelvin) 168.57 172.18 226.44 229.71 275.77 379.78 403.10 443.18 594.58 606.25 661.03 826.14 833.07 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033493 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393720 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449781 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.761 119.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.384 30.800 44.135 Vibration 1 0.593 1.986 6.875 Vibration 2 0.595 1.978 4.858 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 3.106 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 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.658 1.373 Vibration 14 0.777 1.441 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 0.254485D+16 15.405661 35.472846 Total V=0 0.103627D+21 20.015472 46.087328 Vib (Bot) 0.369714D+01 0.567866 1.307560 Vib (Bot) 1 0.116911D+02 1.067855 2.458828 Vib (Bot) 2 0.422077D+01 0.625391 1.440016 Vib (Bot) 3 0.282597D+01 0.451168 1.038852 Vib (Bot) 4 0.195341D+01 0.290793 0.669575 Vib (Bot) 5 0.186908D+01 0.271628 0.625446 Vib (Bot) 6 0.174537D+01 0.241888 0.556968 Vib (Bot) 7 0.170775D+01 0.232425 0.535177 Vib (Bot) 8 0.128557D+01 0.109096 0.251202 Vib (Bot) 9 0.126636D+01 0.102558 0.236149 Vib (Bot) 10 0.104354D+01 0.018508 0.042617 Vib (Bot) 11 0.734400D+00 -0.134067 -0.308701 Vib (Bot) 12 0.686179D+00 -0.163562 -0.376616 Vib (Bot) 13 0.614592D+00 -0.211413 -0.486796 Vib (Bot) 14 0.427072D+00 -0.369499 -0.850803 Vib (Bot) 15 0.416279D+00 -0.380616 -0.876401 Vib (Bot) 16 0.370378D+00 -0.431355 -0.993232 Vib (Bot) 17 0.266926D+00 -0.573609 -1.320783 Vib (Bot) 18 0.263437D+00 -0.579323 -1.333940 Vib (V=0) 0.150549D+06 5.177677 11.922041 Vib (V=0) 1 0.122018D+02 1.086423 2.501582 Vib (V=0) 2 0.475028D+01 0.676719 1.558203 Vib (V=0) 3 0.336986D+01 0.527612 1.214872 Vib (V=0) 4 0.251638D+01 0.400777 0.922823 Vib (V=0) 5 0.243480D+01 0.386464 0.889865 Vib (V=0) 6 0.231558D+01 0.364659 0.839659 Vib (V=0) 7 0.227944D+01 0.357829 0.823931 Vib (V=0) 8 0.187938D+01 0.274015 0.630942 Vib (V=0) 9 0.186150D+01 0.269863 0.621381 Vib (V=0) 10 0.165714D+01 0.219359 0.505093 Vib (V=0) 11 0.138845D+01 0.142530 0.328188 Vib (V=0) 12 0.134902D+01 0.130020 0.299381 Vib (V=0) 13 0.129229D+01 0.111360 0.256416 Vib (V=0) 14 0.115756D+01 0.063545 0.146318 Vib (V=0) 15 0.115061D+01 0.060927 0.140289 Vib (V=0) 16 0.112224D+01 0.050085 0.115325 Vib (V=0) 17 0.106679D+01 0.028078 0.064653 Vib (V=0) 18 0.106515D+01 0.027412 0.063120 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265539D+07 6.424128 14.792101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000012043 0.000000002 0.000000000 2 13 -0.000012043 -0.000000002 0.000000000 3 35 0.000002482 0.000000893 0.000000000 4 17 -0.000001182 0.000000085 0.000000000 5 17 0.000000000 0.000000000 0.000001315 6 17 0.000000000 0.000000000 -0.000001315 7 35 -0.000002482 -0.000000893 0.000000000 8 17 0.000001182 -0.000000085 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012043 RMS 0.000003595 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 --- 0.00056 0.00474 0.01078 0.01698 0.01727 Eigenvalues --- 0.01922 0.02246 0.02990 0.03871 0.05387 Eigenvalues --- 0.08364 0.11765 0.13778 0.19267 0.23299 Eigenvalues --- 0.26932 0.38050 0.38864 Angle between quadratic step and forces= 54.42 degrees. ClnCor: largest displacement from symmetrization is 4.28D-10 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.08D-27 for atom 5. TrRot= 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00001 0.00000 0.00022 0.00021 0.00021 Y1 3.06676 0.00000 0.00000 0.00001 0.00001 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 -0.00001 0.00000 -0.00022 -0.00021 -0.00021 Y2 -3.06676 0.00000 0.00000 -0.00001 -0.00001 -3.06678 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.73103 0.00000 0.00000 0.00012 0.00011 -3.73092 Y3 5.20114 0.00000 0.00000 -0.00012 -0.00013 5.20101 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.46964 0.00000 0.00000 -0.00005 -0.00004 -3.46969 Y4 -4.96865 0.00000 0.00000 -0.00027 -0.00028 -4.96893 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 3.07483 0.00000 0.00000 0.00000 0.00000 3.07483 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 -3.07483 0.00000 0.00000 0.00000 0.00000 -3.07483 X7 3.73103 0.00000 0.00000 -0.00012 -0.00011 3.73092 Y7 -5.20114 0.00000 0.00000 0.00012 0.00013 -5.20101 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.46964 0.00000 0.00000 0.00005 0.00004 3.46969 Y8 4.96865 0.00000 0.00000 0.00027 0.00028 4.96893 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.650928D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|Gen|Al2Br2Cl4|SK5812|20-Oct -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||al2cl 4br2_transbr_c2h_freq||0,1|Al,0.,1.622861,0.|Al,0.,-1.622861,0.|Br,-1. 974378,2.752323,0.|Cl,-1.836056,-2.629295,0.|Cl,0.,0.,1.627132|Cl,0.,0 .,-1.627132|Br,1.974378,-2.752323,0.|Cl,1.836056,2.629295,0.||Version= EM64W-G09RevD.01|State=1-AG|HF=-2352.4162882|RMSD=4.472e-009|RMSF=3.59 5e-006|ZeroPoint=0.010022|Thermal=0.0225677|Dipole=0.,0.,0.|DipoleDeri v=1.8905976,-0.0234351,0.,-0.0699738,2.2740296,0.,0.,0.,1.3036487,1.89 05976,-0.0234351,0.,-0.0699738,2.2740296,0.,0.,0.,1.3036487,-0.7310674 ,0.3034302,0.,0.2225542,-0.5380143,0.,0.,0.,-0.2893911,-0.8457778,-0.3 143716,0.,-0.2239859,-0.5845551,0.,0.,0.,-0.3121694,-0.3137524,0.03437 65,0.,0.0714055,-1.1514601,0.,0.,0.,-0.7020882,-0.3137524,0.0343765,0. ,0.0714055,-1.1514601,0.,0.,0.,-0.7020882,-0.7310675,0.3034302,0.,0.22 25542,-0.5380143,0.,0.,0.,-0.2893911,-0.8457778,-0.3143716,0.,-0.22398 59,-0.5845551,0.,0.,0.,-0.3121694|Polar=118.8322308,-9.4941431,117.593 3359,0.,-0.0000001,78.1637105|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NIm ag=0||0.23874151,0.01221053,0.15622486,0.,0.,0.07917882,0.00561255,0.0 0014570,0.,0.23874151,0.00014570,-0.02303222,0.,0.01221053,0.15622486, 0.,0.,0.03627816,0.,0.,0.07917882,-0.09690048,0.04812460,0.,-0.0012538 1,-0.00243460,0.,0.10532643,0.04962430,-0.03609846,0.,0.00000767,0.002 73714,0.,-0.05590342,0.04117517,0.,0.,-0.00800116,0.,0.,-0.00399338,0. ,0.,0.00663548,-0.00154256,0.00260059,0.,-0.12592131,-0.06113970,0.,0. 00093097,-0.00044693,0.,0.13455627,-0.00000800,0.00315748,0.,-0.062350 51,-0.04351592,0.,0.00048891,-0.00058761,0.,0.06920877,0.04927064,0.,0 .,-0.00461087,0.,0.,-0.00906985,0.,0.,0.00047790,0.,0.,0.00794718,-0.0 0936795,0.00024644,-0.00009689,-0.00936795,0.00024644,0.00009689,-0.00 046516,0.00390845,-0.00258015,-0.00046329,-0.00438361,-0.00290079,0.01 671804,0.00018516,-0.02973644,0.01434073,0.00018516,-0.02973644,-0.014 34073,0.00363532,-0.00437503,0.00483367,-0.00404919,-0.00485621,-0.005 40236,0.00047373,0.07018577,0.00003149,0.02452276,-0.04489086,-0.00003 150,-0.02452276,-0.04489086,-0.00060523,0.00200628,0.00091642,-0.00077 179,-0.00237597,0.00102749,0.,0.,0.10656918,-0.00936795,0.00024644,0.0 0009689,-0.00936795,0.00024644,-0.00009689,-0.00046516,0.00390845,0.00 258015,-0.00046329,-0.00438361,0.00290079,0.00387476,-0.00001630,0.,0. 01671804,0.00018516,-0.02973644,-0.01434073,0.00018516,-0.02973644,0.0 1434073,0.00363532,-0.00437503,-0.00483367,-0.00404919,-0.00485621,0.0 0540236,-0.00001630,0.00774958,0.,0.00047373,0.07018577,-0.00003149,-0 .02452276,-0.04489086,0.00003150,0.02452276,-0.04489086,0.00060523,-0. 00200628,0.00091642,0.00077179,0.00237598,0.00102749,0.,0.,-0.02067528 ,0.,0.,0.10656918,-0.00125381,-0.00243460,0.,-0.09690048,0.04812460,0. ,-0.00011849,0.00046291,0.,-0.00705428,0.00199097,0.,-0.00046516,0.003 63532,0.00060523,-0.00046516,0.00363532,-0.00060523,0.10532643,0.00000 767,0.00273714,0.,0.04962430,-0.03609846,0.,0.00046291,-0.00052620,0., -0.00156143,0.00205003,0.,0.00390845,-0.00437503,-0.00200628,0.0039084 5,-0.00437503,0.00200628,-0.05590342,0.04117517,0.,0.,-0.00399338,0.,0 .,-0.00800116,0.,0.,0.00053567,0.,0.,0.00251264,0.00258015,-0.00483367 ,0.00091642,-0.00258015,0.00483367,0.00091642,0.,0.,0.00663548,-0.1259 2131,-0.06113970,0.,-0.00154256,0.00260059,0.,-0.00705428,-0.00156143, 0.,-0.00004251,-0.00056292,0.,-0.00046329,-0.00404919,0.00077179,-0.00 046329,-0.00404919,-0.00077179,0.00093097,-0.00044693,0.,0.13455627,-0 .06235051,-0.04351592,0.,-0.00000800,0.00315748,0.,0.00199097,0.002050 03,0.,-0.00056292,-0.00066219,0.,-0.00438361,-0.00485621,0.00237597,-0 .00438361,-0.00485621,-0.00237598,0.00048891,-0.00058761,0.,0.06920877 ,0.04927064,0.,0.,-0.00906985,0.,0.,-0.00461087,0.,0.,0.00251264,0.,0. ,0.00068802,0.00290079,0.00540236,0.00102749,-0.00290079,-0.00540236,0 .00102749,0.,0.,0.00047790,0.,0.,0.00794718||-0.00001204,0.,0.,0.00001 204,0.,0.,-0.00000248,-0.00000089,0.,0.00000118,-0.00000008,0.,0.,0.,- 0.00000132,0.,0.,0.00000132,0.00000248,0.00000089,0.,-0.00000118,0.000 00008,0.|||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:11:19 2014.