Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2352. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 2\ZA_ STRCUTURE2_freq_PPP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pse udo=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=-5,75=-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; ------------------------ za structure 2 freqi ppp ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.6275 Cl 0. 0. -1.6275 Cl -2.68882 -1.74833 0. Cl 2.68882 1.74833 0. Br 0.79697 -3.29213 0. Br -0.79697 3.29213 0. Al 0.60928 1.50424 0. Al -0.60928 -1.50424 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -2.688818 -1.748330 0.000000 4 17 0 2.688818 1.748330 0.000000 5 35 0 0.796972 -3.292125 0.000000 6 35 0 -0.796972 3.292125 0.000000 7 13 0 0.609285 1.504240 0.000000 8 13 0 -0.609285 -1.504240 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254992 0.000000 3 Cl 3.596546 3.596546 0.000000 4 Cl 3.596546 3.596546 6.414483 0.000000 5 Br 3.757924 3.757924 3.812353 5.383797 0.000000 6 Br 3.757924 3.757924 5.383797 3.812353 6.774438 7 Al 2.298414 2.298414 4.632136 2.093809 4.800036 8 Al 2.298414 2.298414 2.093809 4.632136 2.274663 6 7 8 6 Br 0.000000 7 Al 2.274663 0.000000 8 Al 4.800036 3.245899 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -3.024692 -1.066600 0.000000 4 17 0 3.024692 1.066600 0.000000 5 35 0 0.000000 -3.387219 0.000000 6 35 0 0.000000 3.387219 0.000000 7 13 0 0.946109 1.318652 0.000000 8 13 0 -0.946109 -1.318652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237267 0.2263552 0.1891074 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8867746092 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -2352.41629968 A.U. after 11 cycles NFock= 11 Conv=0.97D-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=37662844. 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= 1.01D+02 3.23D+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= 8.90D+00 8.70D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 2.33D-01 1.27D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.38D-02 2.47D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.05D-04 2.02D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 2.63D-07 1.17D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 4.93D-10 5.43D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.39D-12 2.07D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.12D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 104.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51119 -0.50842 -0.46389 -0.43347 Alpha occ. eigenvalues -- -0.42998 -0.41234 -0.40893 -0.40138 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06390 -0.04775 -0.03209 0.01407 0.01972 Alpha virt. eigenvalues -- 0.02802 0.03033 0.05051 0.08431 0.11546 Alpha virt. eigenvalues -- 0.13242 0.14619 0.15182 0.16956 0.18328 Alpha virt. eigenvalues -- 0.19618 0.27907 0.32943 0.33016 0.33247 Alpha virt. eigenvalues -- 0.33678 0.35197 0.37259 0.37428 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43375 0.44140 0.47423 0.47875 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53261 0.53312 0.53584 Alpha virt. eigenvalues -- 0.54346 0.55210 0.55371 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61939 0.63470 0.63951 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67039 0.68870 0.74313 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86733 0.89806 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96889 0.97988 1.05148 1.06550 1.09188 Alpha virt. eigenvalues -- 1.14448 1.25520 1.25842 19.29772 19.40984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884132 -0.050001 -0.018504 -0.018504 -0.017994 -0.017994 2 Cl -0.050001 16.884132 -0.018504 -0.018504 -0.017994 -0.017994 3 Cl -0.018504 -0.018504 16.823034 -0.000003 -0.017327 0.000002 4 Cl -0.018504 -0.018504 -0.000003 16.823034 0.000002 -0.017327 5 Br -0.017994 -0.017994 -0.017327 0.000002 6.756488 -0.000003 6 Br -0.017994 -0.017994 0.000002 -0.017327 -0.000003 6.756488 7 Al 0.199093 0.199093 -0.004630 0.419856 -0.001685 0.448319 8 Al 0.199093 0.199093 0.419856 -0.004630 0.448319 -0.001685 7 8 1 Cl 0.199093 0.199093 2 Cl 0.199093 0.199093 3 Cl -0.004630 0.419856 4 Cl 0.419856 -0.004630 5 Br -0.001685 0.448319 6 Br 0.448319 -0.001685 7 Al 11.290995 -0.044095 8 Al -0.044095 11.290995 Mulliken charges: 1 1 Cl -0.159323 2 Cl -0.159323 3 Cl -0.183925 4 Cl -0.183925 5 Br -0.149806 6 Br -0.149806 7 Al 0.493053 8 Al 0.493053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159323 2 Cl -0.159323 3 Cl -0.183925 4 Cl -0.183925 5 Br -0.149806 6 Br -0.149806 7 Al 0.493053 8 Al 0.493053 APT charges: 1 1 Cl -0.722479 2 Cl -0.722479 3 Cl -0.580815 4 Cl -0.580815 5 Br -0.519555 6 Br -0.519555 7 Al 1.822849 8 Al 1.822849 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.722479 2 Cl -0.722479 3 Cl -0.580815 4 Cl -0.580815 5 Br -0.519555 6 Br -0.519555 7 Al 1.822849 8 Al 1.822849 Electronic spatial extent (au): = 2637.3500 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= -114.8610 YY= -116.6748 ZZ= -102.9103 XY= -0.8520 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3790 YY= -5.1928 ZZ= 8.5718 XY= -0.8520 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= -1719.1047 YYYY= -2782.8716 ZZZZ= -521.5074 XXXY= -371.4371 XXXZ= 0.0000 YYYX= -363.6726 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9777 XXZZ= -364.0608 YYZZ= -530.8117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8597 N-N= 8.238867746092D+02 E-N=-7.231200685477D+03 KE= 2.329923349642D+03 Symmetry AG KE= 1.006872177794D+03 Symmetry BG KE= 1.577369047113D+02 Symmetry AU KE= 4.362802543233D+02 Symmetry BU KE= 7.290340128139D+02 Exact polarizability: 109.428 -3.619 127.009 0.000 0.000 78.178 Approx polarizability: 149.242 -17.818 165.688 0.000 0.000 111.071 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 --- -1.5733 -1.3897 -0.2647 -0.0033 -0.0025 -0.0023 Low frequencies --- 18.2042 49.1393 72.8927 Diagonal vibrational polarizability: 76.2270159 94.3624427 41.2340555 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 -- 18.2042 49.1393 72.8927 Red. masses -- 43.7644 46.9660 52.1933 Frc consts -- 0.0085 0.0668 0.1634 IR Inten -- 0.4674 0.0733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.37 -0.13 0.00 0.00 0.00 0.17 0.00 0.00 0.07 2 17 0.37 -0.13 0.00 0.00 0.00 0.17 0.00 0.00 -0.07 3 17 0.18 0.44 0.00 0.00 0.00 0.55 -0.06 0.48 0.00 4 17 0.18 0.44 0.00 0.00 0.00 0.55 0.06 -0.48 0.00 5 35 -0.28 -0.15 0.00 0.00 0.00 -0.38 0.23 0.39 0.00 6 35 -0.28 -0.15 0.00 0.00 0.00 -0.38 -0.23 -0.39 0.00 7 13 0.13 0.04 0.00 0.00 0.00 0.16 0.10 -0.22 0.00 8 13 0.13 0.04 0.00 0.00 0.00 0.16 -0.10 0.22 0.00 4 5 6 AG BG AU Frequencies -- 104.9143 109.2934 117.3833 Red. masses -- 39.5433 36.5422 34.6948 Frc consts -- 0.2564 0.2572 0.2817 IR Inten -- 0.0000 0.0000 8.6370 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.04 -0.46 0.45 0.00 0.00 0.00 0.45 2 17 0.00 0.00 -0.04 0.46 -0.45 0.00 0.00 0.00 0.45 3 17 0.34 0.47 0.00 0.00 0.00 0.22 0.00 0.00 -0.42 4 17 -0.34 -0.47 0.00 0.00 0.00 -0.22 0.00 0.00 -0.42 5 35 0.09 -0.24 0.00 0.00 0.00 -0.14 0.00 0.00 -0.13 6 35 -0.09 0.24 0.00 0.00 0.00 0.14 0.00 0.00 -0.13 7 13 -0.27 0.12 0.00 0.00 0.00 -0.11 0.00 0.00 0.33 8 13 0.27 -0.12 0.00 0.00 0.00 0.11 0.00 0.00 0.33 7 8 9 BU BG BU Frequencies -- 119.6546 157.2487 159.4390 Red. masses -- 37.6846 31.3022 39.3952 Frc consts -- 0.3179 0.4560 0.5900 IR Inten -- 12.7616 0.0000 6.3579 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 -0.29 0.00 0.28 0.26 0.00 0.42 -0.39 0.00 2 17 -0.14 -0.29 0.00 -0.28 -0.26 0.00 0.42 -0.39 0.00 3 17 -0.17 0.47 0.00 0.00 0.00 -0.27 -0.22 -0.20 0.00 4 17 -0.17 0.47 0.00 0.00 0.00 0.27 -0.22 -0.20 0.00 5 35 0.22 -0.01 0.00 0.00 0.00 -0.09 -0.03 0.24 0.00 6 35 0.22 -0.01 0.00 0.00 0.00 0.09 -0.03 0.24 0.00 7 13 -0.24 -0.20 0.00 0.00 0.00 -0.52 -0.17 0.07 0.00 8 13 -0.24 -0.20 0.00 0.00 0.00 0.52 -0.17 0.07 0.00 10 11 12 AG BG BU Frequencies -- 191.6743 263.3386 279.8230 Red. masses -- 36.5375 31.0053 37.8679 Frc consts -- 0.7909 1.2668 1.7470 IR Inten -- 0.0000 0.0000 29.2603 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.27 -0.29 -0.40 0.00 0.35 0.38 0.00 2 17 0.00 0.00 0.27 0.29 0.40 0.00 0.35 0.38 0.00 3 17 -0.41 0.17 0.00 0.00 0.00 0.04 -0.38 0.02 0.00 4 17 0.41 -0.17 0.00 0.00 0.00 -0.04 -0.38 0.02 0.00 5 35 0.15 -0.17 0.00 0.00 0.00 0.01 0.09 -0.18 0.00 6 35 -0.15 0.17 0.00 0.00 0.00 -0.01 0.09 -0.18 0.00 7 13 0.36 0.23 0.00 0.00 0.00 -0.50 -0.21 0.01 0.00 8 13 -0.36 -0.23 0.00 0.00 0.00 0.50 -0.21 0.01 0.00 13 14 15 AG AU BU Frequencies -- 307.7224 412.8141 421.0297 Red. masses -- 36.4762 29.3561 30.1948 Frc consts -- 2.0351 2.9475 3.1536 IR Inten -- 0.0000 149.1203 438.2592 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.63 0.00 0.00 0.38 0.10 0.18 0.00 2 17 0.00 0.00 -0.63 0.00 0.00 0.38 0.10 0.18 0.00 3 17 -0.24 0.00 0.00 0.00 0.00 0.04 0.16 0.00 0.00 4 17 0.24 0.00 0.00 0.00 0.00 0.04 0.16 0.00 0.00 5 35 0.06 -0.13 0.00 0.00 0.00 0.02 -0.06 0.13 0.00 6 35 -0.06 0.13 0.00 0.00 0.00 0.02 -0.06 0.13 0.00 7 13 0.08 -0.12 0.00 0.00 0.00 -0.59 -0.17 -0.62 0.00 8 13 -0.08 0.12 0.00 0.00 0.00 -0.59 -0.17 -0.62 0.00 16 17 18 AG AG BU Frequencies -- 459.1382 574.7478 579.5809 Red. masses -- 29.6343 29.3901 29.3573 Frc consts -- 3.6807 5.7201 5.8103 IR Inten -- 0.0000 0.0000 316.1399 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.19 0.00 0.00 -0.03 0.02 0.00 0.00 2 17 0.00 0.00 -0.19 0.00 0.00 0.03 0.02 0.00 0.00 3 17 0.09 0.01 0.00 -0.36 0.04 0.00 0.34 -0.05 0.00 4 17 -0.09 -0.01 0.00 0.36 -0.04 0.00 0.34 -0.05 0.00 5 35 -0.05 0.13 0.00 -0.03 0.05 0.00 0.03 -0.06 0.00 6 35 0.05 -0.13 0.00 0.03 -0.05 0.00 0.03 -0.06 0.00 7 13 0.13 0.65 0.00 -0.58 0.16 0.00 -0.57 0.24 0.00 8 13 -0.13 -0.65 0.00 0.58 -0.16 0.00 -0.57 0.24 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2893.480857973.047989543.47055 X 0.21068 0.97755 0.00000 Y 0.97755 -0.21068 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 0.01086 0.00908 Rotational constants (GHZ): 0.62373 0.22636 0.18911 Zero-point vibrational energy 26306.1 (Joules/Mol) 6.28731 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.19 70.70 104.88 150.95 157.25 (Kelvin) 168.89 172.16 226.25 229.40 275.78 378.88 402.60 442.74 593.95 605.77 660.60 826.93 833.89 Zero-point correction= 0.010019 (Hartree/Particle) Thermal correction to Energy= 0.022567 Thermal correction to Enthalpy= 0.023511 Thermal correction to Gibbs Free Energy= -0.033474 Sum of electronic and zero-point Energies= -2352.406280 Sum of electronic and thermal Energies= -2352.393733 Sum of electronic and thermal Enthalpies= -2352.392789 Sum of electronic and thermal Free Energies= -2352.449774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.764 119.935 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.376 Vibrational 12.383 30.802 44.092 Vibration 1 0.593 1.986 6.821 Vibration 2 0.595 1.978 4.852 Vibration 3 0.599 1.967 4.074 Vibration 4 0.605 1.945 3.361 Vibration 5 0.606 1.942 3.281 Vibration 6 0.608 1.935 3.143 Vibration 7 0.609 1.933 3.106 Vibration 8 0.621 1.895 2.583 Vibration 9 0.621 1.892 2.556 Vibration 10 0.634 1.851 2.212 Vibration 11 0.670 1.740 1.640 Vibration 12 0.680 1.711 1.535 Vibration 13 0.698 1.659 1.375 Vibration 14 0.777 1.442 0.917 Vibration 15 0.784 1.425 0.888 Vibration 16 0.817 1.341 0.769 Vibration 17 0.931 1.086 0.495 Vibration 18 0.936 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.249451D+16 15.396985 35.452868 Total V=0 0.101300D+21 20.005611 46.064621 Vib (Bot) 0.362347D+01 0.559125 1.287433 Vib (Bot) 1 0.113797D+02 1.056130 2.431828 Vib (Bot) 2 0.420723D+01 0.623996 1.436803 Vib (Bot) 3 0.282827D+01 0.451521 1.039665 Vib (Bot) 4 0.195424D+01 0.290979 0.670003 Vib (Bot) 5 0.187424D+01 0.272826 0.628205 Vib (Bot) 6 0.174199D+01 0.241045 0.555026 Vib (Bot) 7 0.170803D+01 0.232496 0.535342 Vib (Bot) 8 0.128672D+01 0.109485 0.252098 Vib (Bot) 9 0.126820D+01 0.103187 0.237598 Vib (Bot) 10 0.104353D+01 0.018505 0.042610 Vib (Bot) 11 0.736357D+00 -0.132912 -0.306040 Vib (Bot) 12 0.687148D+00 -0.162950 -0.375206 Vib (Bot) 13 0.615302D+00 -0.210912 -0.485642 Vib (Bot) 14 0.427672D+00 -0.368889 -0.849399 Vib (Bot) 15 0.416719D+00 -0.380157 -0.875343 Vib (Bot) 16 0.370715D+00 -0.430960 -0.992323 Vib (Bot) 17 0.266522D+00 -0.574267 -1.322298 Vib (Bot) 18 0.263028D+00 -0.579998 -1.335494 Vib (V=0) 0.147147D+06 5.167751 11.899186 Vib (V=0) 1 0.118906D+02 1.075205 2.475752 Vib (V=0) 2 0.473683D+01 0.675488 1.555369 Vib (V=0) 3 0.337213D+01 0.527904 1.215544 Vib (V=0) 4 0.251719D+01 0.400916 0.923144 Vib (V=0) 5 0.243979D+01 0.387353 0.891912 Vib (V=0) 6 0.231232D+01 0.364049 0.838253 Vib (V=0) 7 0.227971D+01 0.357880 0.824049 Vib (V=0) 8 0.188045D+01 0.274263 0.631513 Vib (V=0) 9 0.186321D+01 0.270261 0.622298 Vib (V=0) 10 0.165713D+01 0.219357 0.505089 Vib (V=0) 11 0.139007D+01 0.143036 0.329353 Vib (V=0) 12 0.134981D+01 0.130272 0.299962 Vib (V=0) 13 0.129284D+01 0.111545 0.256842 Vib (V=0) 14 0.115795D+01 0.063691 0.146655 Vib (V=0) 15 0.115089D+01 0.061033 0.140534 Vib (V=0) 16 0.112244D+01 0.050162 0.115503 Vib (V=0) 17 0.106660D+01 0.028001 0.064475 Vib (V=0) 18 0.106496D+01 0.027335 0.062941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.265578D+07 6.424192 14.792249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000024231 2 17 0.000000000 0.000000000 0.000024231 3 17 -0.000004621 0.000007877 0.000000000 4 17 0.000004621 -0.000007877 0.000000000 5 35 0.000002627 0.000004009 0.000000000 6 35 -0.000002627 -0.000004009 0.000000000 7 13 -0.000004871 -0.000020822 0.000000000 8 13 0.000004871 0.000020822 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024231 RMS 0.000009793 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 --- 0.00060 0.00478 0.01079 0.01691 0.01723 Eigenvalues --- 0.01928 0.02245 0.02987 0.03860 0.05387 Eigenvalues --- 0.08324 0.11728 0.13748 0.19225 0.23289 Eigenvalues --- 0.26914 0.38121 0.38934 Angle between quadratic step and forces= 62.58 degrees. ClnCor: largest displacement from symmetrization is 9.42D-11 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 4. TrRot= 0.000000 0.000000 0.000000 -0.000007 0.000000 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 3.07552 -0.00002 0.00000 -0.00007 -0.00007 3.07546 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -3.07552 0.00002 0.00000 0.00007 0.00007 -3.07546 X3 -5.08113 0.00000 0.00000 0.00000 -0.00005 -5.08118 Y3 -3.30386 0.00001 0.00000 0.00043 0.00050 -3.30336 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 5.08113 0.00000 0.00000 0.00000 0.00005 5.08118 Y4 3.30386 -0.00001 0.00000 -0.00043 -0.00050 3.30336 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 1.50606 0.00000 0.00000 0.00045 0.00036 1.50642 Y5 -6.22121 0.00000 0.00000 0.00056 0.00054 -6.22067 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -1.50606 0.00000 0.00000 -0.00045 -0.00036 -1.50642 Y6 6.22121 0.00000 0.00000 -0.00056 -0.00054 6.22067 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 1.15138 0.00000 0.00000 -0.00003 0.00001 1.15139 Y7 2.84260 -0.00002 0.00000 -0.00025 -0.00026 2.84234 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.15138 0.00000 0.00000 0.00003 -0.00001 -1.15139 Y8 -2.84260 0.00002 0.00000 0.00025 0.00026 -2.84234 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.497344D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RB3LYP|Gen|Al2Br2Cl4|ZA511|12-Dec- 2014|0||# freq b3lyp/gen geom=connectivity gfinput integral=grid=ultra fine pseudo=read||za structure 2 freqi ppp||0,1|Cl,0.,0.,1.627496|Cl,0 .,0.,-1.627496|Cl,-2.68881766,-1.74832973,0.|Cl,2.68881766,1.74832973, 0.|Br,0.79697204,-3.29212517,0.|Br,-0.79697204,3.29212517,0.|Al,0.6092 8463,1.50423987,0.|Al,-0.60928463,-1.50423987,0.||Version=EM64W-G09Rev D.01|State=1-AG|HF=-2352.4162997|RMSD=9.674e-009|RMSF=9.793e-006|ZeroP oint=0.0100195|Thermal=0.0225667|Dipole=0.,0.,0.|DipoleDeriv=-0.395190 1,-0.2718297,0.,-0.2345382,-1.0698644,0.,0.,0.,-0.7023817,-0.3951901,- 0.2718297,0.,-0.2345382,-1.0698644,0.,0.,0.,-0.7023817,-0.996246,-0.14 76126,0.,-0.0576175,-0.4341801,0.,0.,0.,-0.3120195,-0.996246,-0.147612 5,0.,-0.0576175,-0.4341801,0.,0.,0.,-0.3120195,-0.5209078,0.2963001,0. ,0.2155332,-0.7484217,0.,0.,0.,-0.2893343,-0.5209078,0.2963001,0.,0.21 55332,-0.7484217,0.,0.,0.,-0.2893343,1.9123439,0.1231421,0.,0.0766225, 2.2524662,0.,0.,0.,1.3037356,1.9123439,0.1231421,0.,0.0766225,2.252466 2,0.,0.,0.,1.3037356|Polar=112.0566614,-7.239178,124.3803512,0.,0.,78. 1776501|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.02445174,0.018 85570,0.06204649,0.,0.,0.10631290,0.00441291,0.00133987,0.,0.02445174, 0.00133987,0.00719336,0.,0.01885570,0.06204649,0.,0.,-0.02061322,0.,0. ,0.10631290,-0.00401003,-0.00437492,-0.00159440,-0.00401003,-0.0043749 2,0.00159440,0.17115203,-0.00471489,-0.00128908,-0.00190993,-0.0047148 9,-0.00128908,0.00190993,0.01999171,0.01312919,-0.00470465,-0.00390220 ,0.00101724,0.00470465,0.00390220,0.00101724,0.,0.,0.00800347,-0.00401 003,-0.00437492,0.00159440,-0.00401003,-0.00437492,-0.00159440,-0.0005 2058,-0.00061956,0.,0.17115203,-0.00471489,-0.00128908,0.00190993,-0.0 0471489,-0.00128908,-0.00190993,-0.00061956,-0.00018126,0.,0.01999171, 0.01312919,0.00470465,0.00390220,0.00101724,-0.00470465,-0.00390220,0. 00101724,0.,0.,0.00068548,0.,0.,0.00800347,0.00159958,0.00121406,-0.00 019900,0.00159958,0.00121406,0.00019900,-0.00562809,0.00508714,0.,0.00 073085,-0.00005316,0.,0.05740776,0.00149015,-0.00643465,-0.00207941,0. 00149015,-0.00643465,0.00207941,0.00153373,0.00060985,0.,-0.00098148,- 0.00039762,0.,-0.06245371,0.08910439,0.00057129,-0.00542620,0.00090846 ,-0.00057129,0.00542620,0.00090846,0.,0.,0.00251099,0.,0.,0.00047734,0 .,0.,0.00665323,0.00159958,0.00121406,0.00019900,0.00159958,0.00121406 ,-0.00019900,0.00073085,-0.00005316,0.,-0.00562809,0.00508714,0.,0.000 14682,0.00019094,0.,0.05740776,0.00149015,-0.00643465,0.00207941,0.001 49015,-0.00643465,-0.00207941,-0.00098148,-0.00039762,0.,0.00153373,0. 00060985,0.,0.00019094,-0.00079018,0.,-0.06245371,0.08910439,-0.000571 29,0.00542620,0.00090846,0.00057129,-0.00542620,0.00090846,0.,0.,0.000 47734,0.,0.,0.00251099,0.,0.,0.00053420,0.,0.,0.00665323,-0.01202187,- 0.00693692,0.00917918,-0.01202187,-0.00693692,-0.00917918,0.00002209,0 .00125808,0.,-0.15773623,-0.01623443,0.,-0.00153820,0.00173324,0.,-0.0 5431829,0.05699696,0.,0.23591309,-0.00687305,-0.02689620,0.02262122,-0 .00687305,-0.02689620,-0.02262122,0.00386961,0.00158740,0.,-0.01504418 ,-0.01216939,0.,-0.00070212,0.00302084,0.,0.05550280,-0.07867798,0.,-0 .02000447,0.15912795,0.00525355,0.01326919,-0.04477555,-0.00525355,-0. 01326919,-0.04477555,0.,0.,-0.00460150,0.,0.,-0.00911027,0.,0.,-0.0039 8706,0.,0.,-0.00800562,0.,0.,0.07899130,-0.01202187,-0.00693692,-0.009 17918,-0.01202187,-0.00693692,0.00917918,-0.15773623,-0.01623443,0.,0. 00002209,0.00125808,0.,-0.05431829,0.05699696,0.,-0.00153820,0.0017332 4,0.,0.00170127,-0.00987556,0.,0.23591309,-0.00687305,-0.02689620,-0.0 2262122,-0.00687305,-0.02689620,0.02262122,-0.01504418,-0.01216939,0., 0.00386961,0.00158740,0.,0.05550280,-0.07867798,0.,-0.00070212,0.00302 084,0.,-0.00987556,-0.01909641,0.,-0.02000447,0.15912795,-0.00525355,- 0.01326919,-0.04477555,0.00525355,0.01326919,-0.04477555,0.,0.,-0.0091 1027,0.,0.,-0.00460150,0.,0.,-0.00800562,0.,0.,-0.00398706,0.,0.,0.036 26425,0.,0.,0.07899130||0.,0.,0.00002423,0.,0.,-0.00002423,0.00000462, -0.00000788,0.,-0.00000462,0.00000788,0.,-0.00000263,-0.00000401,0.,0. 00000263,0.00000401,0.,0.00000487,0.00002082,0.,-0.00000487,-0.0000208 2,0.|||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:03:50 2014.