Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5132. 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 4\ZA_ STRCUTURE4_FREQ_PP.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 3 freq PP ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 2.63518 2.29651 Cl 0. -2.63518 2.29651 Cl 1.62709 0. 0.46755 Al 0. -1.6229 0.46366 Al 0. 1.6229 0.46366 Cl -1.62709 0. 0.46755 Br 0. -2.74554 -1.51476 Br 0. 2.74554 -1.51476 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 2.635178 2.296509 2 17 0 0.000000 -2.635178 2.296509 3 17 0 1.627086 0.000000 0.467550 4 13 0 0.000000 -1.622903 0.463661 5 13 0 0.000000 1.622903 0.463661 6 17 0 -1.627086 0.000000 0.467550 7 35 0 0.000000 -2.745535 -1.514760 8 35 0 0.000000 2.745535 -1.514760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.270356 0.000000 3 Cl 3.596757 3.596757 0.000000 4 Al 4.635794 2.093808 2.298094 0.000000 5 Al 2.093808 4.635794 2.298094 3.245806 0.000000 6 Cl 3.596757 3.596757 3.254172 2.298094 2.298094 7 Br 6.593773 3.812866 3.756983 2.274742 4.795560 8 Br 3.812866 6.593773 3.756983 4.795560 2.274742 6 7 8 6 Cl 0.000000 7 Br 3.756983 0.000000 8 Br 3.756983 5.491070 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.635178 2.296509 2 17 0 0.000000 -2.635178 2.296509 3 17 0 1.627086 0.000000 0.467550 4 13 0 0.000000 -1.622903 0.463661 5 13 0 0.000000 1.622903 0.463661 6 17 0 -1.627086 0.000000 0.467550 7 35 0 0.000000 -2.745535 -1.514760 8 35 0 0.000000 2.745535 -1.514760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5365966 0.2523478 0.1963229 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 13 No pseudopotential on this center. 5 13 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 0.2518010000D+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 0.1398310000D+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 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 **** 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6851299721 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41627704 A.U. after 11 cycles NFock= 11 Conv=0.70D-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= 4230. 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=37666744. 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 4.49D+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 8.45D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 3.32D-01 1.60D-01. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 1.81D-02 2.59D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.01D-04 2.12D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.51D-07 1.51D-04. 11 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 6.13D-10 4.66D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.73D-12 2.03D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.82D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 104.78 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53731-101.53730 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47107 -9.47104 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23068 -7.23068 -7.22602 -7.22602 Alpha occ. eigenvalues -- -7.22580 -7.22580 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83726 -0.83569 -0.78009 Alpha occ. eigenvalues -- -0.77937 -0.51124 -0.50844 -0.46393 -0.43572 Alpha occ. eigenvalues -- -0.42596 -0.41232 -0.41196 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37250 -0.35496 -0.35259 -0.35066 -0.34946 Alpha occ. eigenvalues -- -0.32284 -0.32274 -0.31964 -0.31905 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03207 0.01409 0.01934 Alpha virt. eigenvalues -- 0.02803 0.03043 0.05135 0.08361 0.11548 Alpha virt. eigenvalues -- 0.13397 0.14619 0.14925 0.17130 0.18197 Alpha virt. eigenvalues -- 0.19689 0.27897 0.32849 0.33014 0.33481 Alpha virt. eigenvalues -- 0.33658 0.34856 0.37542 0.37725 0.37823 Alpha virt. eigenvalues -- 0.40943 0.43195 0.43770 0.47877 0.47932 Alpha virt. eigenvalues -- 0.50543 0.51319 0.52098 0.53686 0.54146 Alpha virt. eigenvalues -- 0.54367 0.55270 0.55314 0.58688 0.61795 Alpha virt. eigenvalues -- 0.61981 0.63160 0.64118 0.65070 0.65102 Alpha virt. eigenvalues -- 0.66636 0.69260 0.73871 0.79877 0.80726 Alpha virt. eigenvalues -- 0.81574 0.84434 0.84525 0.85535 0.85674 Alpha virt. eigenvalues -- 0.85742 0.86053 0.89711 0.95230 0.95311 Alpha virt. eigenvalues -- 0.97379 0.97508 1.05787 1.06497 1.09204 Alpha virt. eigenvalues -- 1.14467 1.25508 1.25825 19.16332 19.51604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823367 0.000022 -0.018393 -0.004522 0.420141 -0.018393 2 Cl 0.000022 16.823367 -0.018393 0.420141 -0.004522 -0.018393 3 Cl -0.018393 -0.018393 16.884159 0.199065 0.199065 -0.050099 4 Al -0.004522 0.420141 0.199065 11.289910 -0.043729 0.199065 5 Al 0.420141 -0.004522 0.199065 -0.043729 11.289910 0.199065 6 Cl -0.018393 -0.018393 -0.050099 0.199065 0.199065 16.884159 7 Br -0.000003 -0.017281 -0.018099 0.449165 -0.002238 -0.018099 8 Br -0.017281 -0.000003 -0.018099 -0.002238 0.449165 -0.018099 7 8 1 Cl -0.000003 -0.017281 2 Cl -0.017281 -0.000003 3 Cl -0.018099 -0.018099 4 Al 0.449165 -0.002238 5 Al -0.002238 0.449165 6 Cl -0.018099 -0.018099 7 Br 6.755555 0.000003 8 Br 0.000003 6.755555 Mulliken charges: 1 1 Cl -0.184937 2 Cl -0.184937 3 Cl -0.159206 4 Al 0.493145 5 Al 0.493145 6 Cl -0.159206 7 Br -0.149003 8 Br -0.149003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184937 2 Cl -0.184937 3 Cl -0.159206 4 Al 0.493145 5 Al 0.493145 6 Cl -0.159206 7 Br -0.149003 8 Br -0.149003 APT charges: 1 1 Cl -0.584267 2 Cl -0.584267 3 Cl -0.722240 4 Al 1.822649 5 Al 1.822649 6 Cl -0.722240 7 Br -0.516142 8 Br -0.516142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.584267 2 Cl -0.584267 3 Cl -0.722240 4 Al 1.822649 5 Al 1.822649 6 Cl -0.722240 7 Br -0.516142 8 Br -0.516142 Electronic spatial extent (au): = 2836.0418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1980 Tot= 0.1980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9075 YY= -116.8548 ZZ= -114.4882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5093 YY= -5.4380 ZZ= -3.0713 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.4744 XYY= 0.0000 XXY= 0.0000 XXZ= -32.8346 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.1215 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2940 YYYY= -3093.5246 ZZZZ= -1429.9775 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.0769 XXZZ= -330.8199 YYZZ= -767.6760 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.256851299721D+02 E-N=-7.234795919611D+03 KE= 2.329923242842D+03 Symmetry A1 KE= 1.052371499249D+03 Symmetry A2 KE= 1.119189719050D+02 Symmetry B1 KE= 4.820988095640D+02 Symmetry B2 KE= 6.835339621239D+02 Exact polarizability: 78.142 0.000 117.509 0.000 0.000 118.690 Approx polarizability: 111.009 0.000 143.080 0.000 0.000 171.810 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 --- -1.9412 -1.6179 0.0037 0.0042 0.0043 1.1453 Low frequencies --- 17.4819 51.0454 78.6308 Diagonal vibrational polarizability: 41.0155890 98.5398093 71.1367690 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 A1 A2 A1 Frequencies -- 17.4819 51.0453 78.6308 Red. masses -- 51.8735 43.4652 42.2816 Frc consts -- 0.0093 0.0667 0.1540 IR Inten -- 0.4229 0.0000 0.0256 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.37 -0.12 0.61 0.00 0.00 0.00 -0.55 0.26 2 17 0.00 -0.37 -0.12 -0.61 0.00 0.00 0.00 0.55 0.26 3 17 0.00 0.00 0.39 0.00 -0.12 0.00 0.08 0.00 -0.15 4 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 0.13 0.02 5 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 -0.13 0.02 6 17 0.00 0.00 0.39 0.00 0.12 0.00 -0.08 0.00 -0.15 7 35 0.00 0.41 -0.15 0.32 0.00 0.00 0.00 0.29 -0.06 8 35 0.00 -0.41 -0.15 -0.32 0.00 0.00 0.00 -0.29 -0.06 4 5 6 B2 B1 B2 Frequencies -- 98.6119 103.5579 120.6485 Red. masses -- 42.0469 37.8790 38.6775 Frc consts -- 0.2409 0.2393 0.3317 IR Inten -- 0.2174 2.5742 12.8585 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.38 0.25 -0.02 0.00 0.00 0.00 0.37 -0.38 2 17 0.00 0.38 -0.25 -0.02 0.00 0.00 0.00 0.37 0.38 3 17 0.00 0.17 0.00 0.30 0.00 0.55 0.00 -0.29 0.00 4 13 0.00 0.16 -0.36 0.24 0.00 0.00 0.00 -0.28 0.00 5 13 0.00 0.16 0.36 0.24 0.00 0.00 0.00 -0.28 0.00 6 17 0.00 0.17 0.00 0.30 0.00 -0.55 0.00 -0.29 0.00 7 35 0.00 -0.30 -0.15 -0.21 0.00 0.00 0.00 0.06 -0.23 8 35 0.00 -0.30 0.15 -0.21 0.00 0.00 0.00 0.06 0.23 7 8 9 B1 A2 A1 Frequencies -- 122.2165 156.7163 158.2636 Red. masses -- 34.2008 31.3228 41.1835 Frc consts -- 0.3010 0.4533 0.6078 IR Inten -- 6.1231 0.0000 5.2584 Atom AN X Y Z X Y Z X Y Z 1 17 0.43 0.00 0.00 0.26 0.00 0.00 0.00 -0.30 0.05 2 17 0.43 0.00 0.00 -0.26 0.00 0.00 0.00 0.30 0.05 3 17 -0.36 0.00 0.34 0.00 0.38 0.00 -0.02 0.00 0.55 4 13 -0.25 0.00 0.00 0.53 0.00 0.00 0.00 -0.06 -0.15 5 13 -0.25 0.00 0.00 -0.53 0.00 0.00 0.00 0.06 -0.15 6 17 -0.36 0.00 -0.34 0.00 -0.38 0.00 0.02 0.00 0.55 7 35 0.05 0.00 0.00 -0.09 0.00 0.00 0.00 -0.17 -0.21 8 35 0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.17 -0.21 10 11 12 A1 A2 B2 Frequencies -- 194.0300 263.6051 278.7686 Red. masses -- 35.0592 30.9998 38.2719 Frc consts -- 0.7777 1.2692 1.7523 IR Inten -- 1.4914 0.0000 25.8923 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.14 0.42 0.04 0.00 0.00 0.00 -0.20 -0.32 2 17 0.00 -0.14 0.42 -0.04 0.00 0.00 0.00 -0.20 0.32 3 17 -0.27 0.00 -0.14 0.00 0.50 0.00 0.00 0.52 0.00 4 13 0.00 -0.39 0.17 -0.50 0.00 0.00 0.00 -0.11 0.18 5 13 0.00 0.39 0.17 0.50 0.00 0.00 0.00 -0.11 -0.18 6 17 0.27 0.00 -0.14 0.00 -0.50 0.00 0.00 0.52 0.00 7 35 0.00 -0.02 -0.18 -0.01 0.00 0.00 0.00 -0.10 -0.19 8 35 0.00 0.02 -0.18 0.01 0.00 0.00 0.00 -0.10 0.19 13 14 15 A1 B1 B2 Frequencies -- 308.3755 413.0240 419.6441 Red. masses -- 36.3872 29.3567 30.2173 Frc consts -- 2.0387 2.9506 3.1352 IR Inten -- 2.2029 149.1187 408.0359 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 -0.12 2 17 0.00 -0.15 0.20 -0.04 0.00 0.00 0.00 -0.09 0.12 3 17 0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 4 13 0.00 0.04 0.13 0.59 0.00 0.00 0.00 0.60 0.23 5 13 0.00 -0.04 0.13 0.59 0.00 0.00 0.00 0.60 -0.23 6 17 -0.63 0.00 -0.03 -0.38 0.00 0.00 0.00 -0.21 0.00 7 35 0.00 -0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 -0.12 8 35 0.00 0.07 -0.12 -0.02 0.00 0.00 0.00 -0.07 0.12 16 17 18 A1 B2 A1 Frequencies -- 460.9460 571.0079 583.0208 Red. masses -- 29.6021 29.4407 29.3172 Frc consts -- 3.7057 5.6556 5.8714 IR Inten -- 36.2955 34.4606 276.0406 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.07 0.08 0.00 0.17 0.31 0.00 -0.17 -0.31 2 17 0.00 -0.07 0.08 0.00 0.17 -0.31 0.00 0.17 -0.31 3 17 -0.19 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 -0.02 4 13 0.00 0.61 0.26 0.00 -0.15 0.59 0.00 -0.20 0.58 5 13 0.00 -0.61 0.26 0.00 -0.15 -0.59 0.00 0.20 0.58 6 17 0.19 0.00 -0.02 0.00 0.02 0.00 -0.03 0.00 -0.02 7 35 0.00 -0.07 -0.11 0.00 -0.03 -0.06 0.00 -0.02 -0.05 8 35 0.00 0.07 -0.11 0.00 -0.03 0.06 0.00 0.02 -0.05 ------------------- - 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 13 and mass 26.98154 Atom 5 has atomic number 13 and mass 26.98154 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 -- 3363.310677151.800779192.71969 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02575 0.01211 0.00942 Rotational constants (GHZ): 0.53660 0.25235 0.19632 Zero-point vibrational energy 26315.4 (Joules/Mol) 6.28954 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.15 73.44 113.13 141.88 149.00 (Kelvin) 173.59 175.84 225.48 227.71 279.17 379.27 401.09 443.68 594.25 603.77 663.20 821.55 838.84 Zero-point correction= 0.010023 (Hartree/Particle) Thermal correction to Energy= 0.022568 Thermal correction to Enthalpy= 0.023512 Thermal correction to Gibbs Free Energy= -0.033469 Sum of electronic and zero-point Energies= -2352.406254 Sum of electronic and thermal Energies= -2352.393709 Sum of electronic and thermal Enthalpies= -2352.392765 Sum of electronic and thermal Free Energies= -2352.449746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.161 36.763 119.926 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.380 Vibrational 12.384 30.801 44.079 Vibration 1 0.593 1.986 6.901 Vibration 2 0.595 1.977 4.776 Vibration 3 0.600 1.964 3.925 Vibration 4 0.604 1.950 3.482 Vibration 5 0.605 1.946 3.386 Vibration 6 0.609 1.932 3.090 Vibration 7 0.610 1.931 3.065 Vibration 8 0.620 1.895 2.589 Vibration 9 0.621 1.893 2.570 Vibration 10 0.635 1.848 2.189 Vibration 11 0.670 1.740 1.638 Vibration 12 0.679 1.713 1.541 Vibration 13 0.698 1.658 1.371 Vibration 14 0.777 1.442 0.916 Vibration 15 0.782 1.428 0.893 Vibration 16 0.819 1.337 0.763 Vibration 17 0.927 1.094 0.502 Vibration 18 0.940 1.068 0.480 Q Log10(Q) Ln(Q) Total Bot 0.248001D+16 15.394453 35.447038 Total V=0 0.101090D+21 20.004710 46.062546 Vib (Bot) 0.359464D+01 0.555656 1.279444 Vib (Bot) 1 0.118502D+02 1.073725 2.472343 Vib (Bot) 2 0.404938D+01 0.607388 1.398563 Vib (Bot) 3 0.261967D+01 0.418247 0.963049 Vib (Bot) 4 0.208172D+01 0.318422 0.733194 Vib (Bot) 5 0.198038D+01 0.296749 0.683290 Vib (Bot) 6 0.169357D+01 0.228803 0.526839 Vib (Bot) 7 0.167123D+01 0.223036 0.513559 Vib (Bot) 8 0.129130D+01 0.111027 0.255649 Vib (Bot) 9 0.127808D+01 0.106557 0.245356 Vib (Bot) 10 0.102997D+01 0.012823 0.029526 Vib (Bot) 11 0.735515D+00 -0.133409 -0.307185 Vib (Bot) 12 0.690130D+00 -0.161069 -0.370876 Vib (Bot) 13 0.613768D+00 -0.211996 -0.488139 Vib (Bot) 14 0.427387D+00 -0.369179 -0.850065 Vib (Bot) 15 0.418538D+00 -0.378265 -0.870987 Vib (Bot) 16 0.368709D+00 -0.433316 -0.997748 Vib (Bot) 17 0.269265D+00 -0.569821 -1.312061 Vib (Bot) 18 0.260575D+00 -0.584067 -1.344863 Vib (V=0) 0.146525D+06 5.165912 11.894953 Vib (V=0) 1 0.123607D+02 1.092044 2.514524 Vib (V=0) 2 0.458013D+01 0.660878 1.521727 Vib (V=0) 3 0.316696D+01 0.500643 1.152772 Vib (V=0) 4 0.264092D+01 0.421756 0.971129 Vib (V=0) 5 0.254253D+01 0.405265 0.933158 Vib (V=0) 6 0.226584D+01 0.355229 0.817944 Vib (V=0) 7 0.224442D+01 0.351104 0.808447 Vib (V=0) 8 0.188472D+01 0.275247 0.633780 Vib (V=0) 9 0.187240D+01 0.272398 0.627221 Vib (V=0) 10 0.164491D+01 0.216143 0.497688 Vib (V=0) 11 0.138937D+01 0.142818 0.328852 Vib (V=0) 12 0.135222D+01 0.131047 0.301748 Vib (V=0) 13 0.129165D+01 0.111145 0.255921 Vib (V=0) 14 0.115777D+01 0.063622 0.146495 Vib (V=0) 15 0.115205D+01 0.061473 0.141546 Vib (V=0) 16 0.112125D+01 0.049701 0.114440 Vib (V=0) 17 0.106789D+01 0.028528 0.065688 Vib (V=0) 18 0.106383D+01 0.026871 0.061872 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.266152D+07 6.425130 14.794408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000007728 0.000015139 2 17 0.000000000 -0.000007728 0.000015139 3 17 0.000082911 0.000000000 -0.000028510 4 13 0.000000000 -0.000014108 -0.000005777 5 13 0.000000000 0.000014108 -0.000005777 6 17 -0.000082911 0.000000000 -0.000028510 7 35 0.000000000 -0.000016485 0.000019148 8 35 0.000000000 0.000016485 0.000019148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082911 RMS 0.000027152 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 --- 0.00061 0.00475 0.01113 0.01640 0.01658 Eigenvalues --- 0.01958 0.02238 0.03007 0.03866 0.05401 Eigenvalues --- 0.08348 0.11775 0.13736 0.19244 0.23335 Eigenvalues --- 0.26902 0.37869 0.39177 Angle between quadratic step and forces= 71.24 degrees. ClnCor: largest displacement from symmetrization is 9.85D-11 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.68D-28 for atom 6. TrRot= 0.000000 0.000000 -0.001318 0.000000 0.000000 0.000000 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 4.97976 0.00001 0.00000 -0.02459 -0.02459 4.95518 Z1 4.33977 0.00002 0.00000 0.01291 0.01159 4.35136 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -4.97976 -0.00001 0.00000 0.02459 0.02459 -4.95518 Z2 4.33977 0.00002 0.00000 0.01291 0.01159 4.35136 X3 3.07475 0.00008 0.00000 0.00068 0.00068 3.07543 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 0.88354 -0.00003 0.00000 -0.02184 -0.02316 0.86038 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.06684 -0.00001 0.00000 0.00005 0.00005 -3.06679 Z4 0.87619 -0.00001 0.00000 -0.00079 -0.00210 0.87409 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 3.06684 0.00001 0.00000 -0.00005 -0.00005 3.06679 Z5 0.87619 -0.00001 0.00000 -0.00079 -0.00210 0.87409 X6 -3.07475 -0.00008 0.00000 -0.00068 -0.00068 -3.07543 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.88354 -0.00003 0.00000 -0.02184 -0.02316 0.86038 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.18831 -0.00002 0.00000 -0.02755 -0.02755 -5.21586 Z7 -2.86248 0.00002 0.00000 0.01499 0.01368 -2.84881 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.18831 0.00002 0.00000 0.02755 0.02755 5.21586 Z8 -2.86248 0.00002 0.00000 0.01499 0.01368 -2.84881 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.027549 0.001800 NO RMS Displacement 0.013620 0.001200 NO Predicted change in Energy=-1.429681D-06 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 3 freq PP||0,1|Cl,0.,2.635178,2.296509| Cl,0.,-2.635178,2.296509|Cl,1.627086,0.,0.46755|Al,0.,-1.622903,0.4636 61|Al,0.,1.622903,0.463661|Cl,-1.627086,0.,0.46755|Br,0.,-2.745535,-1. 51476|Br,0.,2.745535,-1.51476||Version=EM64W-G09RevD.01|State=1-A1|HF= -2352.416277|RMSD=7.024e-009|RMSF=2.715e-005|ZeroPoint=0.010023|Therma l=0.0225677|Dipole=0.,0.,0.0778977|DipoleDeriv=-0.311454,0.,0.,0.,-0.5 865003,-0.2369055,0.,-0.3131382,-0.8548466,-0.311454,0.,0.,0.,-0.58650 03,0.2369055,0.,0.3131382,-0.8548466,-0.7025404,0.,-0.0232831,0.,-1.15 07194,0.,-0.0129755,0.,-0.3134588,1.3036325,0.,0.,0.,2.2735516,0.01691 62,0.,0.0302745,1.8907622,1.3036325,0.,0.,0.,2.2735517,-0.0169162,0.,- 0.0302745,1.8907622,-0.7025404,0.,0.023283,0.,-1.1507194,0.,0.0129755, 0.,-0.3134588,-0.2896382,0.,0.,0.,-0.5363319,-0.2110211,0.,-0.3041686, -0.7224568,-0.2896382,0.,0.,0.,-0.5363319,0.2110211,0.,0.3041686,-0.72 24568|Polar=78.1423632,0.,117.50917,0.,0.,118.6897192|PG=C02V [SGV(Al2 Br2Cl2),SGV'(Cl2)]|NImag=0||0.00798832,0.,0.04971988,0.,0.06961458,0.1 3457536,0.00054688,0.,0.,0.00798832,0.,-0.00067494,-0.00051426,0.,0.04 971988,0.,0.00051426,0.00105151,0.,-0.06961458,0.13457536,0.00102263,0 .00236785,0.00076151,0.00102263,-0.00236785,0.00076151,0.10643966,0.00 538097,-0.00484787,-0.00399681,-0.00538097,-0.00484787,0.00399681,0.,0 .06993936,0.00290966,-0.00441007,-0.00047963,0.00290966,0.00441007,-0. 00047963,0.00008153,0.,0.01660049,-0.00459286,0.,0.,-0.00910047,0.,0., -0.04482306,-0.01431788,-0.00051029,0.07908316,0.,0.00315619,0.0025532 0,0.,-0.04395198,0.06157303,-0.02445593,-0.02965354,-0.00054815,0.,0.1 5619316,0.,0.00004348,-0.00152543,0.,0.06277382,-0.12601126,-0.0001019 9,-0.00019797,-0.00929651,0.,-0.01286476,0.23893908,-0.00910047,0.,0., -0.00459286,0.,0.,-0.04482306,0.01431788,-0.00051029,0.03627337,0.,0., 0.07908316,0.,-0.04395198,-0.06157303,0.,0.00315619,-0.00255320,0.0244 5593,-0.02965354,0.00054815,0.,-0.02302998,-0.00020881,0.,0.15619316,0 .,-0.06277382,-0.12601126,0.,-0.00004348,-0.00152543,-0.00010199,0.000 19797,-0.00929651,0.,0.00020881,0.00565470,0.,0.01286476,0.23893908,0. 00102263,-0.00236785,-0.00076151,0.00102263,0.00236785,-0.00076151,-0. 02064064,0.,0.00022093,-0.04482306,0.02445593,0.00010199,-0.04482306,- 0.02445593,0.00010199,0.10643966,-0.00538097,-0.00484787,-0.00399681,0 .00538097,-0.00484787,0.00399681,0.,0.00773939,0.,0.01431788,-0.029653 54,-0.00019797,-0.01431788,-0.02965354,0.00019797,0.,0.06993936,-0.002 90966,-0.00441007,-0.00047963,-0.00290966,0.00441007,-0.00047963,-0.00 022093,0.,0.00387912,0.00051029,-0.00054815,-0.00929651,0.00051029,0.0 0054815,-0.00929651,-0.00008153,0.,0.01660049,0.00060400,0.,0.,0.00250 885,0.,0.,0.00090092,-0.00481669,-0.00255060,-0.00802238,0.,0.,-0.0039 9470,0.,0.,0.00090092,0.00481669,0.00255060,0.00668419,0.,-0.00058857, -0.00049099,0.,0.00203516,0.00159588,-0.00200172,-0.00433797,-0.003880 55,0.,-0.03578925,-0.04938853,0.,0.00272894,-0.00004074,0.00200173,-0. 00433797,-0.00388055,0.,0.04083034,0.,-0.00053270,-0.00008486,0.,-0.00 195434,-0.00704605,-0.00058982,-0.00366998,-0.00046366,0.,-0.04789765, -0.09718821,0.,0.00247634,-0.00127584,0.00058982,-0.00366998,-0.000463 66,0.,0.05566689,0.10568675,0.00250885,0.,0.,0.00060400,0.,0.,0.000900 92,0.00481669,-0.00255060,-0.00399470,0.,0.,-0.00802238,0.,0.,0.000900 92,-0.00481669,0.00255060,0.00041819,0.,0.,0.00668419,0.,0.00203516,-0 .00159588,0.,-0.00058857,0.00049099,0.00200173,-0.00433797,0.00388055, 0.,0.00272894,0.00004074,0.,-0.03578925,0.04938853,-0.00200172,-0.0043 3797,0.00388055,0.,-0.00054067,-0.00041859,0.,0.04083034,0.,0.00195434 ,-0.00704605,0.,0.00053270,-0.00008486,-0.00058982,0.00366998,-0.00046 366,0.,-0.00247634,-0.00127584,0.,0.04789765,-0.09718821,0.00058982,0. 00366998,-0.00046366,0.,0.00041859,0.00083555,0.,-0.05566689,0.1056867 5||0.,-0.00000773,-0.00001514,0.,0.00000773,-0.00001514,-0.00008291,0. ,0.00002851,0.,0.00001411,0.00000578,0.,-0.00001411,0.00000578,0.00008 291,0.,0.00002851,0.,0.00001649,-0.00001915,0.,-0.00001649,-0.00001915 |||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:33:35 2014.