Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje 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; -------- C2h freq -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62231 0. Cl 1.83596 2.62908 0. Cl -1.83596 -2.62908 0. Al 0. -1.62231 0. Br -1.97488 2.75092 0. Cl 0. 0. 1.6277 Cl 0. 0. -1.6277 Br 1.97488 -2.75092 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 1.622314 0.000000 2 17 0 1.835960 2.629081 0.000000 3 17 0 -1.835960 -2.629081 0.000000 4 13 0 0.000000 -1.622314 0.000000 5 35 0 -1.974883 2.750917 0.000000 6 17 0 0.000000 0.000000 1.627697 7 17 0 0.000000 0.000000 -1.627697 8 35 0 1.974883 -2.750917 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093879 0.000000 3 Cl 4.630886 6.413366 0.000000 4 Al 3.244628 4.630886 2.093879 0.000000 5 Br 2.274623 3.812790 5.381791 4.798470 0.000000 6 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 7 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 8 Br 4.798470 5.381791 3.812790 2.274623 6.772801 6 7 8 6 Cl 0.000000 7 Cl 3.255394 0.000000 8 Br 3.757274 3.757274 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 1.622314 0.000000 2 17 0 1.835960 2.629081 0.000000 3 17 0 -1.835960 -2.629081 0.000000 4 13 0 0.000000 -1.622314 0.000000 5 35 0 -1.974883 2.750917 0.000000 6 17 0 0.000000 0.000000 1.627697 7 17 0 0.000000 0.000000 -1.627697 8 35 0 1.974883 -2.750917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236248 0.2264849 0.1891950 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 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 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 823.9769825220 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.61D-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) = -2352.41628800 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= 1.07D+01 8.65D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.46D-01 1.69D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.50D-02 2.43D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 6.61D-05 1.88D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.48D-07 1.27D-04. 9 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 5.37D-10 4.02D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.62D-12 1.78D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 4.49D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 104 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 -- -101.59184-101.59182-101.53723-101.53722 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88779 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51121 -0.50850 -0.46393 -0.43352 Alpha occ. eigenvalues -- -0.42996 -0.41243 -0.40891 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06383 -0.04769 -0.03204 0.01407 0.01966 Alpha virt. eigenvalues -- 0.02806 0.03038 0.05059 0.08434 0.11541 Alpha virt. eigenvalues -- 0.13246 0.14621 0.15183 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19618 0.27897 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41230 0.43386 0.44134 0.47424 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52522 0.53270 0.53315 0.53578 Alpha virt. eigenvalues -- 0.54340 0.55205 0.55382 0.58847 0.61786 Alpha virt. eigenvalues -- 0.61945 0.63476 0.63957 0.64570 0.64673 Alpha virt. eigenvalues -- 0.67046 0.68879 0.74325 0.79829 0.80542 Alpha virt. eigenvalues -- 0.81847 0.84457 0.84683 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89812 0.95094 0.95465 Alpha virt. eigenvalues -- 0.96893 0.97988 1.05152 1.06573 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25519 1.25842 19.29834 19.41034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291242 0.419871 -0.004647 -0.044179 0.448346 0.199171 2 Cl 0.419871 16.823106 -0.000003 -0.004647 -0.017306 -0.018517 3 Cl -0.004647 -0.000003 16.823106 0.419871 0.000002 -0.018517 4 Al -0.044179 -0.004647 0.419871 11.291242 -0.001681 0.199171 5 Br 0.448346 -0.017306 0.000002 -0.001681 6.756488 -0.018018 6 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.018018 16.883589 7 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.018018 -0.049952 8 Br -0.001681 0.000002 -0.017306 0.448346 -0.000003 -0.018018 7 8 1 Al 0.199171 -0.001681 2 Cl -0.018517 0.000002 3 Cl -0.018517 -0.017306 4 Al 0.199171 0.448346 5 Br -0.018018 -0.000003 6 Cl -0.049952 -0.018018 7 Cl 16.883589 -0.018018 8 Br -0.018018 6.756488 Mulliken charges: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Br -0.149809 6 Cl -0.158908 7 Cl -0.158908 8 Br -0.149809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Br -0.149809 6 Cl -0.158908 7 Cl -0.158908 8 Br -0.149809 APT charges: 1 1 Al 1.822633 2 Cl -0.580812 3 Cl -0.580812 4 Al 1.822633 5 Br -0.519489 6 Cl -0.722332 7 Cl -0.722332 8 Br -0.519489 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822633 2 Cl -0.580812 3 Cl -0.580812 4 Al 1.822633 5 Br -0.519489 6 Cl -0.722332 7 Cl -0.722332 8 Br -0.519489 Electronic spatial extent (au): = 2636.5214 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= -114.6750 YY= -116.8620 ZZ= -102.9031 XY= 0.5851 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1950 YY= -5.3820 ZZ= 8.5769 XY= 0.5851 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= -1362.8711 YYYY= -3093.8104 ZZZZ= -521.5355 XXXY= 130.6728 XXXZ= 0.0000 YYYX= 137.5535 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3643 XXZZ= -322.4065 YYZZ= -572.1940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6887 N-N= 8.239769825220D+02 E-N=-7.231381372326D+03 KE= 2.329924324508D+03 Symmetry AG KE= 1.006872152957D+03 Symmetry BG KE= 1.577374059979D+02 Symmetry AU KE= 4.362799276226D+02 Symmetry BU KE= 7.290348379305D+02 Exact polarizability: 118.847 -9.477 117.559 0.000 0.000 78.185 Approx polarizability: 171.728 -13.480 143.149 0.000 0.000 111.088 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 --- -3.5010 -2.4148 -0.0025 0.0023 0.0026 0.7529 Low frequencies --- 17.7470 49.0304 72.9457 Diagonal vibrational polarizability: 74.8396346 98.5651096 41.2782448 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 -- 17.7470 49.0304 72.9456 Red. masses -- 43.7741 46.9532 52.1441 Frc consts -- 0.0081 0.0665 0.1635 IR Inten -- 0.4804 0.0710 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 17 0.11 -0.46 0.00 0.00 0.00 0.55 0.33 -0.35 0.00 3 17 0.11 -0.46 0.00 0.00 0.00 0.55 -0.33 0.35 0.00 4 13 -0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 0.12 0.00 5 35 0.14 0.29 0.00 0.00 0.00 -0.38 0.04 -0.45 0.00 6 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 0.07 7 17 -0.37 -0.11 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 8 35 0.14 0.29 0.00 0.00 0.00 -0.38 -0.04 0.45 0.00 4 5 6 AG BG AU Frequencies -- 104.9502 109.7037 117.2117 Red. masses -- 39.5867 36.5427 34.6996 Frc consts -- 0.2569 0.2591 0.2809 IR Inten -- 0.0000 0.0000 8.6740 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 17 0.00 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 3 17 0.00 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 4 13 -0.29 -0.06 0.00 0.00 0.00 0.11 0.00 0.00 -0.33 5 35 0.22 -0.15 0.00 0.00 0.00 0.14 0.00 0.00 0.13 6 17 0.00 0.00 -0.04 -0.64 0.10 0.00 0.00 0.00 -0.45 7 17 0.00 0.00 0.04 0.64 -0.10 0.00 0.00 0.00 -0.45 8 35 -0.22 0.15 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 7 8 9 BU BG BU Frequencies -- 119.6733 157.3948 159.7042 Red. masses -- 37.6888 31.2992 39.3924 Frc consts -- 0.3180 0.4568 0.5920 IR Inten -- 12.7620 0.0000 6.3068 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 17 0.42 -0.28 0.00 0.00 0.00 -0.27 0.06 0.29 0.00 3 17 0.42 -0.28 0.00 0.00 0.00 0.27 0.06 0.29 0.00 4 13 0.08 0.30 0.00 0.00 0.00 -0.52 0.18 0.04 0.00 5 35 -0.18 -0.12 0.00 0.00 0.00 -0.09 0.16 -0.17 0.00 6 17 -0.06 0.32 0.00 -0.07 -0.37 0.00 -0.56 0.07 0.00 7 17 -0.06 0.32 0.00 0.07 0.37 0.00 -0.56 0.07 0.00 8 35 -0.18 -0.12 0.00 0.00 0.00 0.09 0.16 -0.17 0.00 10 11 12 AG BG BU Frequencies -- 191.6914 263.9629 280.1456 Red. masses -- 36.5332 31.0083 37.8787 Frc consts -- 0.7909 1.2730 1.7515 IR Inten -- 0.0000 0.0000 28.7435 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 17 0.43 0.10 0.00 0.00 0.00 -0.04 0.32 0.21 0.00 3 17 -0.43 -0.10 0.00 0.00 0.00 0.04 0.32 0.21 0.00 4 13 -0.16 -0.40 0.00 0.00 0.00 0.50 0.18 0.11 0.00 5 35 -0.22 0.05 0.00 0.00 0.00 -0.01 -0.18 0.10 0.00 6 17 0.00 0.00 -0.27 0.00 -0.50 0.00 -0.06 -0.51 0.00 7 17 0.00 0.00 0.27 0.00 0.50 0.00 -0.06 -0.51 0.00 8 35 0.22 -0.05 0.00 0.00 0.00 0.01 -0.18 0.10 0.00 13 14 15 AG AU BU Frequencies -- 307.9376 413.3138 421.2869 Red. masses -- 36.4788 29.3577 30.1842 Frc consts -- 2.0381 2.9548 3.1564 IR Inten -- 0.0000 149.1287 438.4561 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 17 0.20 0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 3 17 -0.20 -0.14 0.00 0.00 0.00 -0.04 -0.13 -0.09 0.00 4 13 -0.14 0.05 0.00 0.00 0.00 0.59 -0.22 0.60 0.00 5 35 -0.12 0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 6 17 0.00 0.00 0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 7 17 0.00 0.00 -0.63 0.00 0.00 -0.38 0.02 -0.21 0.00 8 35 0.12 -0.08 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 16 17 18 AG AG BU Frequencies -- 459.3999 574.1280 578.9570 Red. masses -- 29.6289 29.3883 29.3555 Frc consts -- 3.6842 5.7074 5.7974 IR Inten -- 0.0000 0.0000 316.1822 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 17 -0.07 -0.06 0.00 -0.32 -0.17 0.00 -0.31 -0.16 0.00 3 17 0.07 0.06 0.00 0.32 0.17 0.00 -0.31 -0.16 0.00 4 13 0.27 -0.60 0.00 -0.57 -0.21 0.00 0.60 0.14 0.00 5 35 0.12 -0.07 0.00 -0.05 0.02 0.00 -0.06 0.03 0.00 6 17 0.00 0.00 0.19 0.00 0.00 0.03 -0.02 -0.01 0.00 7 17 0.00 0.00 -0.19 0.00 0.00 -0.03 -0.02 -0.01 0.00 8 35 -0.12 0.07 0.00 0.05 -0.02 0.00 -0.06 0.03 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 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.953417968.484729539.05303 X -0.39901 0.91695 0.00000 Y 0.91695 0.39901 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) 0.02993 0.01087 0.00908 Rotational constants (GHZ): 0.62362 0.22648 0.18920 Zero-point vibrational energy 26313.0 (Joules/Mol) 6.28895 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.53 70.54 104.95 151.00 157.84 (Kelvin) 168.64 172.18 226.46 229.78 275.80 379.78 403.07 443.05 594.67 606.14 660.97 826.04 832.99 Zero-point correction= 0.010022 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033489 Sum of electronic and zero-point Energies= -2352.406266 Sum of electronic and thermal Energies= -2352.393721 Sum of electronic and thermal Enthalpies= -2352.392776 Sum of electronic and thermal Free Energies= -2352.449777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.762 119.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.375 Vibrational 12.384 30.800 44.127 Vibration 1 0.593 1.986 6.872 Vibration 2 0.595 1.978 4.856 Vibration 3 0.599 1.967 4.072 Vibration 4 0.605 1.945 3.360 Vibration 5 0.606 1.941 3.274 Vibration 6 0.608 1.935 3.146 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.894 2.581 Vibration 9 0.622 1.892 2.553 Vibration 10 0.634 1.851 2.211 Vibration 11 0.671 1.739 1.635 Vibration 12 0.680 1.710 1.533 Vibration 13 0.698 1.659 1.373 Vibration 14 0.777 1.441 0.915 Vibration 15 0.784 1.424 0.888 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 0.253538D+16 15.404044 35.469122 Total V=0 0.103245D+21 20.013870 46.083639 Vib (Bot) 0.368446D+01 0.566373 1.304123 Vib (Bot) 1 0.116731D+02 1.067185 2.457285 Vib (Bot) 2 0.421661D+01 0.624964 1.439032 Vib (Bot) 3 0.282620D+01 0.451203 1.038932 Vib (Bot) 4 0.195356D+01 0.290827 0.669654 Vib (Bot) 5 0.186707D+01 0.271161 0.624371 Vib (Bot) 6 0.174460D+01 0.241697 0.556527 Vib (Bot) 7 0.170776D+01 0.232426 0.535181 Vib (Bot) 8 0.128547D+01 0.109062 0.251124 Vib (Bot) 9 0.126599D+01 0.102430 0.235854 Vib (Bot) 10 0.104343D+01 0.018464 0.042515 Vib (Bot) 11 0.734387D+00 -0.134075 -0.308719 Vib (Bot) 12 0.686240D+00 -0.163524 -0.376528 Vib (Bot) 13 0.614796D+00 -0.211269 -0.486465 Vib (Bot) 14 0.426994D+00 -0.369578 -0.850985 Vib (Bot) 15 0.416383D+00 -0.380507 -0.876151 Vib (Bot) 16 0.370423D+00 -0.431302 -0.993109 Vib (Bot) 17 0.266974D+00 -0.573531 -1.320603 Vib (Bot) 18 0.263476D+00 -0.579259 -1.333793 Vib (V=0) 0.150037D+06 5.176200 11.918640 Vib (V=0) 1 0.121838D+02 1.085782 2.500106 Vib (V=0) 2 0.474615D+01 0.676342 1.557335 Vib (V=0) 3 0.337009D+01 0.527641 1.214938 Vib (V=0) 4 0.251653D+01 0.400802 0.922882 Vib (V=0) 5 0.243286D+01 0.386117 0.889068 Vib (V=0) 6 0.231484D+01 0.364521 0.839340 Vib (V=0) 7 0.227945D+01 0.357830 0.823933 Vib (V=0) 8 0.187929D+01 0.273993 0.630893 Vib (V=0) 9 0.186115D+01 0.269782 0.621195 Vib (V=0) 10 0.165704D+01 0.219334 0.505035 Vib (V=0) 11 0.138844D+01 0.142527 0.328180 Vib (V=0) 12 0.134907D+01 0.130036 0.299418 Vib (V=0) 13 0.129245D+01 0.111413 0.256538 Vib (V=0) 14 0.115751D+01 0.063526 0.146274 Vib (V=0) 15 0.115067D+01 0.060952 0.140346 Vib (V=0) 16 0.112226D+01 0.050095 0.115349 Vib (V=0) 17 0.106681D+01 0.028088 0.064674 Vib (V=0) 18 0.106517D+01 0.027420 0.063136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265462D+07 6.424003 14.791813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000017191 0.000047610 0.000000000 2 17 -0.000024304 -0.000012119 0.000000000 3 17 0.000024304 0.000012119 0.000000000 4 13 -0.000017191 -0.000047610 0.000000000 5 35 0.000006094 0.000014310 0.000000000 6 17 0.000000000 0.000000000 -0.000072086 7 17 0.000000000 0.000000000 0.000072086 8 35 -0.000006094 -0.000014310 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072086 RMS 0.000026985 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 0.00475 0.01078 0.01701 0.01727 Eigenvalues --- 0.01924 0.02246 0.02991 0.03873 0.05388 Eigenvalues --- 0.08364 0.11762 0.13771 0.19272 0.23292 Eigenvalues --- 0.26927 0.38042 0.38857 Angle between quadratic step and forces= 55.11 degrees. ClnCor: largest displacement from symmetrization is 4.65D-10 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 7.91D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000020 0.000000 0.000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00002 0.00000 -0.00017 -0.00029 -0.00029 Y1 3.06573 0.00005 0.00000 0.00105 0.00105 3.06678 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.46946 -0.00002 0.00000 -0.00040 -0.00060 3.46887 Y2 4.96824 -0.00001 0.00000 0.00112 0.00126 4.96950 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.46946 0.00002 0.00000 0.00040 0.00060 -3.46887 Y3 -4.96824 0.00001 0.00000 -0.00112 -0.00126 -4.96950 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00002 0.00000 0.00017 0.00029 0.00029 Y4 -3.06573 -0.00005 0.00000 -0.00105 -0.00105 -3.06678 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -3.73199 0.00001 0.00000 0.00042 0.00021 -3.73178 Y5 5.19848 0.00001 0.00000 0.00206 0.00191 5.20039 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.07590 -0.00007 0.00000 -0.00107 -0.00107 3.07483 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -3.07590 0.00007 0.00000 0.00107 0.00107 -3.07483 X8 3.73199 -0.00001 0.00000 -0.00042 -0.00021 3.73178 Y8 -5.19848 -0.00001 0.00000 -0.00206 -0.00191 -5.20039 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001910 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-1.473697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP69|Freq|RB3LYP|Gen|Al2Br2Cl4|SS2510|19-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||C2h freq||0,1|Al,0.,1.622314,0.|Cl,1.83596,2.629081,0.|Cl,-1.83596,-2.629 081,0.|Al,0.,-1.622314,0.|Br,-1.974883,2.750917,0.|Cl,0.,0.,1.627697|C l,0.,0.,-1.627697|Br,1.974883,-2.750917,0.||Version=EM64W-G09RevD.01|S tate=1-AG|HF=-2352.416288|RMSD=4.470e-009|RMSF=2.698e-005|ZeroPoint=0. 0100221|Thermal=0.0225674|Dipole=0.,0.,0.|DipoleDeriv=1.8906825,-0.023 3211,0.,-0.0698727,2.2732792,0.,0.,0.,1.3039371,-0.8456536,-0.3144273, 0.,-0.2240413,-0.5846096,0.,0.,0.,-0.3121716,-0.8456536,-0.3144273,0., -0.2240413,-0.5846096,0.,0.,0.,-0.3121716,1.8906825,-0.0233211,0.,-0.0 698727,2.2732792,0.,0.,0.,1.3039371,-0.7312596,0.3033819,0.,0.2223882, -0.5378099,0.,0.,0.,-0.2893977,-0.3137693,0.0343665,0.,0.0715259,-1.15 08596,0.,0.,0.,-0.7023678,-0.3137693,0.0343665,0.,0.0715259,-1.1508596 ,0.,0.,0.,-0.7023678,-0.7312596,0.3033819,0.,0.2223882,-0.5378099,0.,0 .,0.,-0.2893977|Polar=118.847075,-9.4769224,117.5594515,0.,0.,78.18458 04|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.23871080,0.01222711 ,0.15619795,0.,0.,0.07919634,-0.12585870,-0.06112860,0.,0.13448786,-0. 06233784,-0.04352861,0.,0.06919830,0.04928059,0.,0.,-0.00907487,0.,0., 0.00795740,-0.00154343,0.00260021,0.,-0.00004225,-0.00056289,0.,0.1344 8786,-0.00000698,0.00315715,0.,-0.00056289,-0.00066195,0.,0.06919830,0 .04928059,0.,0.,-0.00461184,0.,0.,0.00068808,0.,0.,0.00795740,0.005625 82,0.00014598,0.,-0.00154343,-0.00000698,0.,-0.12585870,-0.06233784,0. ,0.23871080,0.00014598,-0.02306113,0.,0.00260021,0.00315715,0.,-0.0611 2860,-0.04352861,0.,0.01222711,0.15619795,0.,0.,0.03629082,0.,0.,-0.00 461184,0.,0.,-0.00907487,0.,0.,0.07919634,-0.09693611,0.04809622,0.,-0 .00704858,0.00198741,0.,0.00093174,0.00048915,0.,-0.00125493,-0.002435 89,0.,0.10536462,0.04959419,-0.03605573,0.,-0.00156415,0.00204995,0.,- 0.00044649,-0.00058773,0.,0.00000618,0.00273616,0.,-0.05588013,0.04113 450,0.,0.,-0.00799920,0.,0.,0.00251096,0.,0.,0.00047814,0.,0.,-0.00399 550,0.,0.,0.00664189,-0.00937172,0.00024749,-0.00009976,-0.00046332,-0 .00438357,0.00290191,-0.00046331,-0.00438357,-0.00290191,-0.00937172,0 .00024749,0.00009976,-0.00046901,0.00391365,-0.00258459,0.01674241,0.0 0018568,-0.02972290,0.01434156,-0.00404819,-0.00485469,0.00540238,-0.0 0404819,-0.00485469,-0.00540238,0.00018568,-0.02972290,-0.01434156,0.0 0364007,-0.00437576,0.00483772,0.00046061,0.07017012,0.00002969,0.0245 1162,-0.04490288,0.00077262,0.00237744,0.00102606,-0.00077262,-0.00237 744,0.00102606,-0.00002969,-0.02451162,-0.04490288,-0.00060851,0.00201 170,0.00091377,0.,0.,0.10653530,-0.00937172,0.00024749,0.00009976,-0.0 0046332,-0.00438357,-0.00290191,-0.00046331,-0.00438357,0.00290191,-0. 00937172,0.00024749,-0.00009976,-0.00046901,0.00391365,0.00258459,0.00 386569,-0.00001575,0.,0.01674241,0.00018568,-0.02972290,-0.01434156,-0 .00404819,-0.00485469,-0.00540238,-0.00404819,-0.00485469,0.00540238,0 .00018568,-0.02972290,0.01434156,0.00364007,-0.00437576,-0.00483772,-0 .00001575,0.00773658,0.,0.00046061,0.07017012,-0.00002969,-0.02451162, -0.04490288,-0.00077262,-0.00237744,0.00102606,0.00077262,0.00237744,0 .00102606,0.00002969,0.02451162,-0.04490288,0.00060851,-0.00201170,0.0 0091377,0.,0.,-0.02060921,0.,0.,0.10653530,-0.00125493,-0.00243589,0., 0.00093174,0.00048915,0.,-0.00704858,0.00198741,0.,-0.09693611,0.04809 622,0.,-0.00011872,0.00046310,0.,-0.00046901,0.00364007,0.00060851,-0. 00046901,0.00364007,-0.00060851,0.10536462,0.00000618,0.00273616,0.,-0 .00044649,-0.00058773,0.,-0.00156415,0.00204995,0.,0.04959419,-0.03605 573,0.,0.00046310,-0.00052562,0.,0.00391365,-0.00437576,-0.00201170,0. 00391365,-0.00437576,0.00201170,-0.05588013,0.04113450,0.,0.,-0.003995 50,0.,0.,0.00047814,0.,0.,0.00251096,0.,0.,-0.00799920,0.,0.,0.0005361 6,0.00258459,-0.00483772,0.00091377,-0.00258459,0.00483772,0.00091377, 0.,0.,0.00664189||-0.00001719,-0.00004761,0.,0.00002430,0.00001212,0., -0.00002430,-0.00001212,0.,0.00001719,0.00004761,0.,-0.00000609,-0.000 01431,0.,0.,0.,0.00007209,0.,0.,-0.00007209,0.00000609,0.00001431,0.|| |@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 12:20:35 2013.