Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6508. 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 17-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\km816\Inorg comp labs\km816_ClBrAlCl2AlBrCl_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; -------------------------- trans ClBrAlCl2AlBrCl freq -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.62286 0. Al 0. -1.62286 0. Cl -1.83605 2.62931 0. Cl 1.83605 -2.62931 0. Cl 0. 0. 1.62713 Cl 0. 0. -1.62713 Br -1.97439 -2.75231 0. Br 1.97439 2.75231 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 17 0 -1.836045 2.629313 0.000000 4 17 0 1.836045 -2.629313 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 -1.974389 -2.752306 0.000000 8 35 0 1.974389 2.752306 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245722 0.000000 3 Cl 2.093802 4.631635 0.000000 4 Cl 4.631635 2.093802 6.413844 0.000000 5 Cl 2.298094 2.298094 3.596096 3.596096 0.000000 6 Cl 2.298094 2.298094 3.596096 3.596096 3.254264 7 Br 4.800031 2.274612 5.383397 3.812418 3.757786 8 Br 2.274612 4.800031 3.812418 5.383397 3.757786 6 7 8 6 Cl 0.000000 7 Br 3.757786 0.000000 8 Br 3.757786 6.774482 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 17 0 -1.836045 2.629313 0.000000 4 17 0 1.836045 -2.629313 0.000000 5 17 0 0.000000 0.000000 1.627132 6 17 0 0.000000 0.000000 -1.627132 7 35 0 -1.974389 -2.752306 0.000000 8 35 0 1.974389 2.752306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238365 0.2263713 0.1891170 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 17 No pseudopotential on this center. 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 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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 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 823.9612304251 Hartrees. Warning! Br atom 7 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= 5.62D-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=37730512. 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. 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 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. 9 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= 1.69D-12 2.45D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.82D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-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 -- -101.59181-101.59179-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47098 -9.47097 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 0.35196 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 0.61791 Alpha virt. eigenvalues -- 0.61936 0.63476 0.63954 0.64566 0.64676 Alpha virt. eigenvalues -- 0.67048 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 19.29768 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291057 -0.044125 0.419888 -0.004641 0.199175 0.199175 2 Al -0.044125 11.291057 -0.004641 0.419888 0.199175 0.199175 3 Cl 0.419888 -0.004641 16.823072 -0.000003 -0.018518 -0.018518 4 Cl -0.004641 0.419888 -0.000003 16.823072 -0.018518 -0.018518 5 Cl 0.199175 0.199175 -0.018518 -0.018518 16.883809 -0.050068 6 Cl 0.199175 0.199175 -0.018518 -0.018518 -0.050068 16.883809 7 Br -0.001692 0.448364 0.000002 -0.017323 -0.017995 -0.017995 8 Br 0.448364 -0.001692 -0.017323 0.000002 -0.017995 -0.017995 7 8 1 Al -0.001692 0.448364 2 Al 0.448364 -0.001692 3 Cl 0.000002 -0.017323 4 Cl -0.017323 0.000002 5 Cl -0.017995 -0.017995 6 Cl -0.017995 -0.017995 7 Br 6.756415 -0.000003 8 Br -0.000003 6.756415 Mulliken charges: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.183961 4 Cl -0.183961 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149773 8 Br -0.149773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.183961 4 Cl -0.183961 5 Cl -0.159065 6 Cl -0.159065 7 Br -0.149773 8 Br -0.149773 APT charges: 1 1 Al 1.822759 2 Al 1.822759 3 Cl -0.580834 4 Cl -0.580834 5 Cl -0.722434 6 Cl -0.722434 7 Br -0.519492 8 Br -0.519492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.822759 2 Al 1.822759 3 Cl -0.580834 4 Cl -0.580834 5 Cl -0.722434 6 Cl -0.722434 7 Br -0.519492 8 Br -0.519492 Electronic spatial extent (au): = 2636.9351 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= -0.5828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= -5.3842 ZZ= 8.5743 XY= -0.5828 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= -1362.5625 YYYY= -3095.7473 ZZZZ= -521.3167 XXXY= -130.7350 XXXZ= 0.0000 YYYX= -137.6170 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6093 XXZZ= -322.3067 YYZZ= -572.4470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7140 N-N= 8.239612304251D+02 E-N=-7.231351072260D+03 KE= 2.329924625657D+03 Symmetry AG KE= 1.006872182536D+03 Symmetry BG KE= 1.577374224987D+02 Symmetry AU KE= 4.362807866289D+02 Symmetry BU KE= 7.290342339938D+02 Exact polarizability: 118.832 9.494 117.593 0.000 0.000 78.164 Approx polarizability: 171.701 13.510 143.192 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 --- -4.2803 -2.4946 -0.0029 -0.0010 0.0017 0.9593 Low frequencies --- 17.7196 48.9825 72.9516 Diagonal vibrational polarizability: 74.9860284 98.5886381 41.2859385 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 48.9825 72.9515 Red. masses -- 43.7717 46.9516 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 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 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 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 -- 104.9580 109.5886 117.1612 Red. masses -- 39.5842 36.5418 34.7006 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 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 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 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 -- 119.6737 157.3829 159.6592 Red. masses -- 37.6895 31.2981 39.3930 Frc consts -- 0.3180 0.4568 0.5916 IR Inten -- 12.7647 0.0000 6.3141 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 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 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 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 -- 191.6733 263.9585 280.1672 Red. masses -- 36.5336 31.0091 37.8798 Frc consts -- 0.7908 1.2729 1.7518 IR Inten -- 0.0000 0.0000 28.7516 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 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 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 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 -- 308.0240 413.2564 421.3660 Red. masses -- 36.4769 29.3576 30.1835 Frc consts -- 2.0391 2.9540 3.1575 IR Inten -- 0.0000 149.0521 438.7743 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 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 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 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 -- 459.4399 574.1947 579.0116 Red. masses -- 29.6298 29.3886 29.3558 Frc consts -- 3.6850 5.7088 5.7985 IR Inten -- 0.0000 0.0000 316.1520 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 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 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 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 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 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 -- 2892.971487972.481649542.98660 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 0.254486D+16 15.405664 35.472853 Total V=0 0.103627D+21 20.015474 46.087333 Vib (Bot) 0.369717D+01 0.567869 1.307567 Vib (Bot) 1 0.116911D+02 1.067857 2.458831 Vib (Bot) 2 0.422076D+01 0.625391 1.440015 Vib (Bot) 3 0.282597D+01 0.451167 1.038851 Vib (Bot) 4 0.195341D+01 0.290794 0.669578 Vib (Bot) 5 0.186908D+01 0.271628 0.625446 Vib (Bot) 6 0.174538D+01 0.241889 0.556970 Vib (Bot) 7 0.170775D+01 0.232425 0.535177 Vib (Bot) 8 0.128557D+01 0.109096 0.251204 Vib (Bot) 9 0.126636D+01 0.102559 0.236150 Vib (Bot) 10 0.104354D+01 0.018508 0.042616 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 -0.380615 -0.876399 Vib (Bot) 16 0.370379D+00 -0.431354 -0.993229 Vib (Bot) 17 0.266925D+00 -0.573610 -1.320786 Vib (Bot) 18 0.263437D+00 -0.579324 -1.333942 Vib (V=0) 0.150549D+06 5.177679 11.922047 Vib (V=0) 1 0.122018D+02 1.086425 2.501585 Vib (V=0) 2 0.475027D+01 0.676718 1.558202 Vib (V=0) 3 0.336986D+01 0.527612 1.214871 Vib (V=0) 4 0.251639D+01 0.400778 0.922825 Vib (V=0) 5 0.243480D+01 0.386463 0.889865 Vib (V=0) 6 0.231558D+01 0.364660 0.839661 Vib (V=0) 7 0.227944D+01 0.357829 0.823931 Vib (V=0) 8 0.187938D+01 0.274015 0.630943 Vib (V=0) 9 0.186150D+01 0.269863 0.621382 Vib (V=0) 10 0.165714D+01 0.219359 0.505092 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 0.063119 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265538D+07 6.424127 14.792100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000011184 0.000000068 0.000000000 2 13 0.000011184 -0.000000068 0.000000000 3 17 -0.000001405 -0.000000217 0.000000000 4 17 0.000001405 0.000000217 0.000000000 5 17 0.000000000 0.000000000 0.000001290 6 17 0.000000000 0.000000000 -0.000001290 7 35 0.000002646 -0.000000949 0.000000000 8 35 -0.000002646 0.000000949 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011184 RMS 0.000003375 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 0.38051 0.38864 Angle between quadratic step and forces= 54.86 degrees. ClnCor: largest displacement from symmetrization is 2.06D-11 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.54D-28 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 -0.00020 -0.00020 -0.00020 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 0.00020 0.00020 0.00020 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 -3.46962 0.00000 0.00000 -0.00005 -0.00004 -3.46966 Y3 4.96868 0.00000 0.00000 0.00026 0.00026 4.96894 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 3.46962 0.00000 0.00000 0.00005 0.00004 3.46966 Y4 -4.96868 0.00000 0.00000 -0.00026 -0.00026 -4.96894 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 -3.73105 0.00000 0.00000 0.00012 0.00011 -3.73095 Y7 -5.20110 0.00000 0.00000 0.00011 0.00012 -5.20099 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 3.73105 0.00000 0.00000 -0.00012 -0.00011 3.73095 Y8 5.20110 0.00000 0.00000 -0.00011 -0.00012 5.20099 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-2.270224D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|Gen|Al2Br2Cl4|KM816|17-May- 2018|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||trans ClBrAlCl2AlBrCl freq||0,1|Al,0.,1.622861,0.|Al,0.,-1.622861,0.|Cl,-1.8 36045,2.629313,0.|Cl,1.836045,-2.629313,0.|Cl,0.,0.,1.627132|Cl,0.,0., -1.627132|Br,-1.974389,-2.752306,0.|Br,1.974389,2.752306,0.||Version=E M64W-G09RevD.01|State=1-AG|HF=-2352.4162882|RMSD=4.471e-009|RMSF=3.375 e-006|ZeroPoint=0.010022|Thermal=0.0225677|Dipole=0.,0.,0.|DipoleDeriv =1.8905977,0.0234314,0.,0.0699706,2.2740298,0.,0.,0.,1.3036488,1.89059 77,0.0234314,0.,0.0699706,2.2740298,0.,0.,0.,1.3036488,-0.845773,0.314 3732,0.,0.2239902,-0.584559,0.,0.,0.,-0.3121687,-0.845773,0.3143732,0. ,0.2239902,-0.584559,0.,0.,0.,-0.3121687,-0.3137526,-0.0343758,0.,-0.0 714096,-1.1514599,0.,0.,0.,-0.7020881,-0.3137526,-0.0343758,0.,-0.0714 096,-1.1514599,0.,0.,0.,-0.7020881,-0.7310721,-0.3034288,0.,-0.2225512 ,-0.5380109,0.,0.,0.,-0.2893919,-0.7310721,-0.3034288,0.,-0.2225512,-0 .5380109,0.,0.,0.,-0.2893919|Polar=118.8323318,9.493777,117.5931956,0. ,0.,78.1637182|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.2387412 4,-0.01221252,0.15622526,0.,0.,0.07917883,0.00561255,-0.00014571,0.,0. 23874124,-0.00014571,-0.02303222,0.,-0.01221252,0.15622526,0.,0.,0.036 27816,0.,0.,0.07917883,-0.12592063,0.06114088,0.,-0.00154255,-0.002600 56,0.,0.13455547,0.06235167,-0.04351730,0.,0.00000801,0.00315749,0.,-0 .06920986,0.04927196,0.,0.,-0.00906982,0.,0.,-0.00461085,0.,0.,0.00794 708,-0.00154255,-0.00260056,0.,-0.12592063,0.06114088,0.,-0.00004250,0 .00056291,0.,0.13455547,0.00000801,0.00315749,0.,0.06235167,-0.0435173 0,0.,0.00056291,-0.00066220,0.,-0.06920986,0.04927196,0.,0.,-0.0046108 5,0.,0.,-0.00906982,0.,0.,0.00068801,0.,0.,0.00794708,-0.00936795,-0.0 0024647,0.00009698,-0.00936795,-0.00024647,-0.00009698,-0.00046322,0.0 0438353,-0.00290074,-0.00046322,0.00438353,0.00290074,0.01671802,-0.00 018516,-0.02973644,0.01434073,-0.00018516,-0.02973644,-0.01434073,0.00 404909,-0.00485619,0.00540230,0.00404909,-0.00485619,-0.00540230,-0.00 047337,0.07018575,-0.00003145,0.02452277,-0.04489087,0.00003145,-0.024 52277,-0.04489087,-0.00077174,0.00237591,0.00102751,0.00077174,-0.0023 7591,0.00102751,0.,0.,0.10656917,-0.00936795,-0.00024647,-0.00009698,- 0.00936795,-0.00024647,0.00009698,-0.00046322,0.00438353,0.00290074,-0 .00046322,0.00438353,-0.00290074,0.00387477,0.00001628,0.,0.01671802,- 0.00018516,-0.02973644,-0.01434073,-0.00018516,-0.02973644,0.01434073, 0.00404909,-0.00485619,-0.00540230,0.00404909,-0.00485619,0.00540230,0 .00001628,0.00774958,0.,-0.00047337,0.07018575,0.00003145,-0.02452277, -0.04489087,-0.00003145,0.02452277,-0.04489087,0.00077174,-0.00237591, 0.00102751,-0.00077174,0.00237591,0.00102751,0.,0.,-0.02067528,0.,0.,0 .10656917,-0.00125382,0.00243463,0.,-0.09690088,-0.04812377,0.,0.00093 096,-0.00048892,0.,-0.00705431,-0.00199088,0.,-0.00046522,-0.00363539, -0.00060527,-0.00046522,-0.00363539,0.00060527,0.10532698,-0.00000766, 0.00273713,0.,-0.04962348,-0.03609749,0.,0.00044692,-0.00058761,0.,0.0 0156152,0.00205003,0.,-0.00390852,-0.00437504,-0.00200633,-0.00390852, -0.00437504,0.00200633,0.05590265,0.04117422,0.,0.,-0.00399340,0.,0.,- 0.00800120,0.,0.,0.00047790,0.,0.,0.00251265,-0.00258019,-0.00483372,0 .00091641,0.00258019,0.00483372,0.00091641,0.,0.,0.00663555,-0.0969008 8,-0.04812377,0.,-0.00125382,0.00243463,0.,-0.00705431,-0.00199088,0., 0.00093096,-0.00048892,0.,-0.00046522,-0.00363539,0.00060527,-0.000465 22,-0.00363539,-0.00060527,-0.00011850,-0.00046292,0.,0.10532698,-0.04 962348,-0.03609749,0.,-0.00000766,0.00273713,0.,0.00156152,0.00205003, 0.,0.00044692,-0.00058761,0.,-0.00390852,-0.00437504,0.00200634,-0.003 90852,-0.00437504,-0.00200633,-0.00046292,-0.00052619,0.,0.05590265,0. 04117422,0.,0.,-0.00800120,0.,0.,-0.00399340,0.,0.,0.00251265,0.,0.,0. 00047790,0.00258019,0.00483372,0.00091641,-0.00258019,-0.00483372,0.00 091641,0.,0.,0.00053568,0.,0.,0.00663555||0.00001118,-0.00000007,0.,-0 .00001118,0.00000007,0.,0.00000141,0.00000022,0.,-0.00000141,-0.000000 22,0.,0.,0.,-0.00000129,0.,0.,0.00000129,-0.00000265,0.00000095,0.,0.0 0000265,-0.00000095,0.|||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 4 minutes 42.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 17:17:23 2018.