Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4168. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\FREQUENCY ANALYSIS\A l2Cl2Br2_2nd_Iso_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; ------------------------------------------ Al2Cl2Br2 Second Isomer Frequency Analysis ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.9854 -0.23864 -0.24186 Al -1.27456 0.52214 -0.19331 Cl 0.31258 0.0548 -1.79454 Cl 2.56083 -2.25039 -0.19978 Cl 3.38776 1.305 -0.41768 Cl -1.83865 2.53387 -0.33692 Br -2.82174 -1.1449 -0.11791 Br 0.40963 0.24144 1.61474 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 1.985404 -0.238644 -0.241862 2 13 0 -1.274557 0.522142 -0.193306 3 17 0 0.312576 0.054795 -1.794543 4 17 0 2.560834 -2.250390 -0.199775 5 17 0 3.387756 1.304998 -0.417678 6 17 0 -1.838651 2.533866 -0.336923 7 35 0 -2.821741 -1.144897 -0.117914 8 35 0 0.409634 0.241438 1.614738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347910 0.000000 3 Cl 2.301147 2.302469 0.000000 4 Cl 2.092848 4.732568 3.593303 0.000000 5 Cl 2.092925 4.732903 3.593814 3.656783 0.000000 6 Cl 4.724325 2.094245 3.591410 6.501029 5.369541 7 Br 4.893394 2.275628 3.751572 5.495537 6.682043 8 Br 2.482034 2.486829 3.415765 3.758900 3.759134 6 7 8 6 Cl 0.000000 7 Br 3.814148 0.000000 8 Br 3.757525 3.919922 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985404 -0.238644 -0.241862 2 13 0 -1.274557 0.522142 -0.193306 3 17 0 0.312576 0.054795 -1.794543 4 17 0 2.560834 -2.250390 -0.199775 5 17 0 3.387756 1.304998 -0.417678 6 17 0 -1.838651 2.533866 -0.336923 7 35 0 -2.821741 -1.144897 -0.117914 8 35 0 0.409634 0.241438 1.614738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548984 0.2692468 0.2382176 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8873605914 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= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41109931 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 canonical form, NReq=31161980. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.40D-14 3.70D-09 XBig12= 9.44D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.40D-14 3.70D-09 XBig12= 1.01D+01 6.93D-01. 24 vectors produced by pass 2 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-01 6.65D-02. 24 vectors produced by pass 3 Test12= 1.40D-14 3.70D-09 XBig12= 3.23D-03 1.16D-02. 24 vectors produced by pass 4 Test12= 1.40D-14 3.70D-09 XBig12= 5.38D-06 4.38D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.62D-05. 5 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.32D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.64D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 150 with 27 vectors. Isotropic polarizability for W= 0.000000 106.03 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53701 -56.16136 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22601 -7.22579 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80320 -2.80230 -2.80173 -2.80026 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06705 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33238 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39391 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59651 0.60954 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66671 0.68801 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92486 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27597 19.27207 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287594 -0.041182 0.196511 0.417761 0.418383 -0.004826 2 Al -0.041182 11.308518 0.191647 -0.004019 -0.004089 0.413515 3 Cl 0.196511 0.191647 16.896488 -0.018475 -0.018362 -0.018505 4 Cl 0.417761 -0.004019 -0.018475 16.822839 -0.017277 -0.000002 5 Cl 0.418383 -0.004089 -0.018362 -0.017277 16.823049 0.000043 6 Cl -0.004826 0.413515 -0.018505 -0.000002 0.000043 16.829364 7 Br -0.002374 0.443717 -0.018387 0.000021 -0.000002 -0.017177 8 Br 0.220422 0.216684 -0.048835 -0.017891 -0.017802 -0.017844 7 8 1 Al -0.002374 0.220422 2 Al 0.443717 0.216684 3 Cl -0.018387 -0.048835 4 Cl 0.000021 -0.017891 5 Cl -0.000002 -0.017802 6 Cl -0.017177 -0.017844 7 Br 6.761985 -0.017980 8 Br -0.017980 6.802810 Mulliken charges: 1 1 Al 0.507710 2 Al 0.475208 3 Cl -0.162083 4 Cl -0.182958 5 Cl -0.183943 6 Cl -0.184567 7 Br -0.149802 8 Br -0.119565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507710 2 Al 0.475208 3 Cl -0.162083 4 Cl -0.182958 5 Cl -0.183943 6 Cl -0.184567 7 Br -0.149802 8 Br -0.119565 APT charges: 1 1 Al 1.845797 2 Al 1.824324 3 Cl -0.721221 4 Cl -0.578780 5 Cl -0.582290 6 Cl -0.589947 7 Br -0.524757 8 Br -0.673126 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845797 2 Al 1.824324 3 Cl -0.721221 4 Cl -0.578780 5 Cl -0.582290 6 Cl -0.589947 7 Br -0.524757 8 Br -0.673126 Electronic spatial extent (au): = 3151.7492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1133 Y= 0.0664 Z= -0.0455 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2127 YY= -114.3312 ZZ= -103.5565 XY= 0.2036 XZ= 0.3067 YZ= 0.5631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8459 YY= -2.9644 ZZ= 7.8103 XY= 0.2036 XZ= 0.3067 YZ= 0.5631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3583 YYY= -34.6389 ZZZ= 48.6235 XYY= -30.2148 XXY= -11.2669 XXZ= 21.1875 XZZ= -26.3886 YZZ= -10.2284 YYZ= 19.2190 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6779 YYYY= -1301.0732 ZZZZ= -635.6378 XXXY= 117.4742 XXXZ= 41.7523 YYYX= 138.7838 YYYZ= 17.5331 ZZZX= 32.4268 ZZZY= 18.7296 XXYY= -733.7480 XXZZ= -583.1904 YYZZ= -327.4541 XXYZ= 8.2161 YYXZ= 10.7647 ZZXY= 33.8447 N-N= 7.908873605914D+02 E-N=-7.165830800286D+03 KE= 2.329888258777D+03 Exact polarizability: 122.997 2.396 110.464 -0.785 -1.203 84.614 Approx polarizability: 152.573 8.944 156.838 -0.692 -1.664 122.542 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9931 -1.4948 -0.0035 -0.0026 0.0015 3.0891 Low frequencies --- 17.0169 55.9580 80.0480 Diagonal vibrational polarizability: 100.3186410 70.8059887 44.6927444 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 A A A Frequencies -- 17.0133 55.9577 80.0479 Red. masses -- 42.7261 41.0700 42.8120 Frc consts -- 0.0073 0.0758 0.1616 IR Inten -- 0.3958 0.0396 0.1263 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.03 0.00 -0.01 -0.01 0.01 0.25 0.03 0.01 2 13 0.03 -0.07 -0.02 -0.01 -0.02 0.14 -0.10 -0.15 0.03 3 17 -0.03 -0.38 0.02 -0.09 -0.11 0.09 0.10 0.02 0.11 4 17 0.52 0.17 0.04 0.02 0.01 0.47 0.35 0.05 -0.06 5 17 -0.30 0.35 -0.05 -0.05 -0.03 -0.56 0.49 -0.17 0.12 6 17 0.37 0.02 -0.10 0.01 0.01 0.52 -0.46 -0.25 0.06 7 35 -0.26 0.20 0.04 -0.04 -0.02 -0.35 -0.39 0.10 -0.02 8 35 -0.02 -0.26 0.01 0.09 0.08 0.07 0.13 0.10 -0.09 4 5 6 A A A Frequencies -- 92.2204 106.8548 109.6306 Red. masses -- 45.0067 36.5688 43.3478 Frc consts -- 0.2255 0.2460 0.3070 IR Inten -- 0.5446 0.0159 5.1468 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.07 -0.02 0.06 0.35 -0.02 -0.02 -0.03 -0.14 2 13 -0.01 0.13 -0.13 0.01 -0.32 0.00 -0.03 -0.04 -0.27 3 17 0.15 0.46 -0.10 0.09 0.18 -0.06 0.00 -0.14 -0.31 4 17 0.08 0.09 0.49 -0.47 0.21 0.08 0.06 0.01 0.26 5 17 0.18 -0.07 -0.33 0.27 0.17 -0.06 0.02 -0.01 0.37 6 17 -0.25 0.07 -0.09 0.48 -0.20 -0.06 0.19 0.08 0.57 7 35 0.07 0.08 0.18 -0.23 -0.14 0.03 0.00 -0.06 0.14 8 35 -0.16 -0.39 -0.11 0.04 -0.03 0.03 -0.10 0.11 -0.40 7 8 9 A A A Frequencies -- 121.1463 148.9202 154.3020 Red. masses -- 41.4686 35.4343 36.7776 Frc consts -- 0.3586 0.4630 0.5159 IR Inten -- 7.5623 5.1319 6.2886 Atom AN X Y Z X Y Z X Y Z 1 13 -0.08 0.07 0.10 0.15 -0.01 0.39 -0.05 -0.33 0.05 2 13 -0.22 0.07 0.01 0.21 -0.14 -0.40 -0.03 -0.13 -0.02 3 17 -0.13 0.02 0.14 0.44 -0.13 -0.03 0.19 0.62 -0.03 4 17 0.39 0.20 -0.25 -0.11 -0.10 -0.28 0.29 -0.27 0.03 5 17 0.35 -0.35 -0.21 -0.05 0.11 -0.28 -0.40 -0.06 -0.05 6 17 0.34 0.24 0.02 -0.09 -0.20 0.26 0.22 -0.07 -0.04 7 35 0.02 -0.18 0.02 0.02 0.12 0.08 -0.16 -0.10 0.03 8 35 -0.34 0.09 0.07 -0.23 0.07 0.07 0.05 0.16 0.00 10 11 12 A A A Frequencies -- 185.7786 211.0996 257.4545 Red. masses -- 35.9468 33.3197 39.6834 Frc consts -- 0.7310 0.8748 1.5497 IR Inten -- 0.8962 21.1007 9.6920 Atom AN X Y Z X Y Z X Y Z 1 13 0.39 -0.06 0.25 0.23 -0.09 -0.53 -0.18 0.06 0.42 2 13 -0.31 0.21 -0.02 0.14 -0.07 0.63 0.13 -0.21 0.10 3 17 0.10 -0.05 0.47 0.15 0.00 0.13 -0.27 0.13 0.47 4 17 -0.15 -0.26 -0.04 -0.01 -0.19 0.01 -0.02 0.18 -0.03 5 17 0.02 0.30 -0.08 0.06 0.17 -0.02 -0.11 -0.16 -0.01 6 17 0.01 0.36 -0.03 0.05 -0.18 -0.01 0.13 -0.39 -0.03 7 35 -0.07 -0.17 0.00 0.05 0.07 -0.01 0.15 0.17 -0.03 8 35 0.05 -0.04 -0.22 -0.29 0.07 -0.08 0.00 -0.01 -0.33 13 14 15 A A A Frequencies -- 289.0731 384.4137 424.1311 Red. masses -- 34.0538 29.9446 30.3741 Frc consts -- 1.6766 2.6071 3.2192 IR Inten -- 47.9373 153.7854 274.3499 Atom AN X Y Z X Y Z X Y Z 1 13 -0.38 0.08 -0.07 0.05 0.02 0.59 0.15 -0.05 -0.13 2 13 -0.04 0.10 0.29 0.23 0.09 0.56 0.85 0.12 -0.16 3 17 0.64 -0.15 0.12 -0.07 -0.02 -0.47 -0.15 0.03 0.20 4 17 -0.08 0.34 -0.05 0.02 -0.06 -0.05 -0.04 0.14 0.01 5 17 -0.22 -0.28 -0.01 0.04 0.04 -0.05 -0.09 -0.10 0.02 6 17 -0.06 0.14 0.00 -0.04 0.10 -0.05 -0.09 0.19 -0.01 7 35 -0.06 -0.06 0.01 -0.06 -0.06 -0.02 -0.14 -0.14 0.01 8 35 0.07 -0.03 -0.11 -0.02 -0.01 -0.10 -0.04 0.00 -0.01 16 17 18 A A A Frequencies -- 492.8461 574.4345 614.5454 Red. masses -- 29.9260 29.4077 29.1092 Frc consts -- 4.2827 5.7173 6.4772 IR Inten -- 106.5828 121.8889 197.1619 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.17 0.01 0.03 -0.09 0.01 0.19 0.83 -0.05 2 13 -0.24 -0.07 0.05 -0.04 0.85 -0.05 0.00 0.09 -0.01 3 17 -0.05 0.01 -0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 4 17 -0.13 0.38 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.01 5 17 -0.29 -0.29 0.03 0.01 0.02 0.00 -0.24 -0.27 0.03 6 17 0.01 -0.01 0.00 0.13 -0.48 0.03 0.01 -0.05 0.00 7 35 0.04 0.04 0.00 -0.06 -0.07 0.00 -0.01 -0.01 0.00 8 35 -0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 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 -- 3252.381476702.926107576.01985 X 0.99971 -0.02339 -0.00576 Y 0.02330 0.99962 -0.01500 Z 0.00611 0.01486 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02663 0.01292 0.01143 Rotational constants (GHZ): 0.55490 0.26925 0.23822 Zero-point vibrational energy 25838.6 (Joules/Mol) 6.17556 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.48 80.51 115.17 132.68 153.74 (Kelvin) 157.73 174.30 214.26 222.01 267.29 303.72 370.42 415.91 553.08 610.23 709.09 826.48 884.19 Zero-point correction= 0.009841 (Hartree/Particle) Thermal correction to Energy= 0.022544 Thermal correction to Enthalpy= 0.023488 Thermal correction to Gibbs Free Energy= -0.034446 Sum of electronic and zero-point Energies= -2352.401258 Sum of electronic and thermal Energies= -2352.388555 Sum of electronic and thermal Enthalpies= -2352.387611 Sum of electronic and thermal Free Energies= -2352.445545 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.147 36.861 121.933 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.899 44.999 Vibration 1 0.593 1.986 6.955 Vibration 2 0.596 1.975 4.595 Vibration 3 0.600 1.963 3.890 Vibration 4 0.602 1.955 3.612 Vibration 5 0.606 1.944 3.325 Vibration 6 0.606 1.941 3.275 Vibration 7 0.609 1.932 3.082 Vibration 8 0.618 1.904 2.686 Vibration 9 0.620 1.898 2.619 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.679 Vibration 13 0.686 1.694 1.479 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.878 Vibration 16 0.849 1.266 0.676 Vibration 17 0.931 1.087 0.496 Vibration 18 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.698398D+16 15.844103 36.482395 Total V=0 0.234864D+21 20.370817 46.905540 Vib (Bot) 0.585646D+01 0.767635 1.767545 Vib (Bot) 1 0.121767D+02 1.085530 2.499526 Vib (Bot) 2 0.369201D+01 0.567263 1.306172 Vib (Bot) 3 0.257273D+01 0.410395 0.944969 Vib (Bot) 4 0.222862D+01 0.348037 0.801385 Vib (Bot) 5 0.191799D+01 0.282847 0.651279 Vib (Bot) 6 0.186834D+01 0.271457 0.625053 Vib (Bot) 7 0.168642D+01 0.226965 0.522605 Vib (Bot) 8 0.136202D+01 0.134183 0.308967 Vib (Bot) 9 0.131245D+01 0.118083 0.271897 Vib (Bot) 10 0.107894D+01 0.032998 0.075982 Vib (Bot) 11 0.940450D+00 -0.026664 -0.061397 Vib (Bot) 12 0.755372D+00 -0.121839 -0.280545 Vib (Bot) 13 0.661874D+00 -0.179225 -0.412681 Vib (Bot) 14 0.468885D+00 -0.328934 -0.757398 Vib (Bot) 15 0.412687D+00 -0.384379 -0.885065 Vib (Bot) 16 0.335589D+00 -0.474192 -1.091868 Vib (Bot) 17 0.266750D+00 -0.573895 -1.321442 Vib (Bot) 18 0.239334D+00 -0.620995 -1.429894 Vib (V=0) 0.196947D+06 5.294350 12.190690 Vib (V=0) 1 0.126870D+02 1.103358 2.540576 Vib (V=0) 2 0.422572D+01 0.625900 1.441189 Vib (V=0) 3 0.312087D+01 0.494276 1.138112 Vib (V=0) 4 0.278402D+01 0.444673 1.023897 Vib (V=0) 5 0.248209D+01 0.394818 0.909103 Vib (V=0) 6 0.243409D+01 0.386337 0.889574 Vib (V=0) 7 0.225898D+01 0.353912 0.814912 Vib (V=0) 8 0.195089D+01 0.290234 0.668288 Vib (V=0) 9 0.190447D+01 0.279774 0.644203 Vib (V=0) 10 0.168917D+01 0.227673 0.524235 Vib (V=0) 11 0.156510D+01 0.194543 0.447952 Vib (V=0) 12 0.140586D+01 0.147943 0.340651 Vib (V=0) 13 0.132950D+01 0.123690 0.284806 Vib (V=0) 14 0.118546D+01 0.073886 0.170129 Vib (V=0) 15 0.114831D+01 0.060061 0.138295 Vib (V=0) 16 0.110218D+01 0.042252 0.097289 Vib (V=0) 17 0.106671D+01 0.028045 0.064575 Vib (V=0) 18 0.105433D+01 0.022976 0.052905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460045D+07 6.662800 15.341664 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000006509 0.000005254 0.000017830 2 13 -0.000000788 0.000008099 0.000100984 3 17 0.000048863 -0.000011569 -0.000097272 4 17 0.000015658 -0.000003012 -0.000003353 5 17 0.000019143 -0.000010343 0.000006934 6 17 -0.000023479 0.000000759 0.000002545 7 35 -0.000033719 0.000006954 -0.000007147 8 35 -0.000032186 0.000003858 -0.000020521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100984 RMS 0.000033347 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 --- 0.00050 0.00500 0.01061 0.01618 0.01626 Eigenvalues --- 0.01991 0.02357 0.02954 0.03580 0.05002 Eigenvalues --- 0.07043 0.11219 0.12346 0.17661 0.23744 Eigenvalues --- 0.28366 0.38225 0.42172 Angle between quadratic step and forces= 57.44 degrees. Linear search not attempted -- first point. TrRot= 0.000138 -0.000086 0.000026 0.000016 0.000001 0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.75187 0.00001 0.00000 0.00041 0.00057 3.75244 Y1 -0.45097 0.00001 0.00000 -0.00002 0.00001 -0.45096 Z1 -0.45705 0.00002 0.00000 -0.00072 -0.00070 -0.45775 X2 -2.40856 0.00000 0.00000 -0.00040 -0.00030 -2.40886 Y2 0.98671 0.00001 0.00000 -0.00001 -0.00018 0.98653 Z2 -0.36530 0.00010 0.00000 0.00099 0.00102 -0.36428 X3 0.59068 0.00005 0.00000 0.00034 0.00047 0.59115 Y3 0.10355 -0.00001 0.00000 -0.00042 -0.00049 0.10306 Z3 -3.39119 -0.00010 0.00000 -0.00063 -0.00060 -3.39180 X4 4.83927 0.00002 0.00000 0.00163 0.00190 4.84118 Y4 -4.25262 0.00000 0.00000 0.00031 0.00038 -4.25224 Z4 -0.37752 0.00000 0.00000 0.00034 0.00036 -0.37716 X5 6.40193 0.00002 0.00000 0.00114 0.00119 6.40312 Y5 2.46609 -0.00001 0.00000 -0.00055 -0.00043 2.46566 Z5 -0.78930 0.00001 0.00000 0.00024 0.00025 -0.78904 X6 -3.47455 -0.00002 0.00000 -0.00125 -0.00127 -3.47581 Y6 4.78831 0.00000 0.00000 -0.00025 -0.00045 4.78786 Z6 -0.63669 0.00000 0.00000 0.00023 0.00026 -0.63643 X7 -5.33232 -0.00003 0.00000 -0.00246 -0.00226 -5.33457 Y7 -2.16354 0.00001 0.00000 0.00169 0.00143 -2.16211 Z7 -0.22283 -0.00001 0.00000 -0.00009 -0.00005 -0.22288 X8 0.77410 -0.00003 0.00000 -0.00044 -0.00032 0.77378 Y8 0.45625 0.00000 0.00000 -0.00022 -0.00028 0.45597 Z8 3.05141 -0.00002 0.00000 -0.00057 -0.00054 3.05087 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002255 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.857417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2 Br2 Second Isomer Frequency Analysis||0,1|Al,1.985404,-0.238644,-0.241 862|Al,-1.274557,0.522142,-0.193306|Cl,0.312576,0.054795,-1.794543|Cl, 2.560834,-2.25039,-0.199775|Cl,3.387756,1.304998,-0.417678|Cl,-1.83865 1,2.533866,-0.336923|Br,-2.821741,-1.144897,-0.117914|Br,0.409634,0.24 1438,1.614738||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110993|RMS D=6.799e-009|RMSF=3.335e-005|ZeroPoint=0.0098414|Thermal=0.0225441|Dip ole=0.0445875,0.0261395,-0.0179097|DipoleDeriv=2.2605115,-0.0676902,-0 .0959974,-0.0967621,1.902251,-0.0092565,-0.1094766,-0.0062305,1.374628 2,2.2459846,-0.0354828,0.0517724,-0.0545153,1.8885795,-0.0446856,0.067 2101,-0.0447274,1.3384082,-1.0951444,0.1495284,0.0155548,0.1680701,-0. 3362631,-0.0244456,0.0182943,-0.0199898,-0.7322554,-0.4939894,0.164508 2,0.0141786,0.2826177,-0.9170749,-0.0065428,0.0173047,0.002634,-0.3252 768,-0.7544558,-0.2541604,0.0563631,-0.3575691,-0.6613322,0.0482638,0. 0674908,0.0361749,-0.3310817,-0.4866464,0.1504005,-0.0218717,0.242491, -0.9625501,0.058595,-0.0353284,0.0558453,-0.3206434,-0.680309,-0.23841 2,-0.0040273,-0.3320066,-0.60115,0.0072314,-0.0040368,0.0116755,-0.292 811,-0.9959511,0.1313083,-0.0159725,0.1476741,-0.3124601,-0.0291596,-0 .0214581,-0.035382,-0.710968|Polar=122.9973433,2.3957784,110.4639681,- 0.7845225,-1.2029234,84.614193|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.160714 12,0.02404508,0.25866483,-0.00296329,-0.01100981,0.07433798,-0.0179214 5,0.00539922,-0.00084418,0.14448748,0.00545196,0.00420608,0.00195571,0 .00884679,0.23707342,0.00313958,0.00104809,0.03408098,-0.00422411,-0.0 0916827,0.07188735,-0.02955161,0.00401695,-0.01305778,-0.02811373,0.00 506816,0.01260257,0.06967015,0.00338397,-0.00954069,0.00107561,0.00556 489,-0.01050132,-0.00485977,-0.01255252,0.01951769,-0.02544291,0.00380 301,-0.04307466,0.02398180,-0.00771601,-0.04378751,0.00186008,0.004796 52,0.09960275,-0.02106284,0.03940027,-0.00089088,0.00220777,-0.0008267 8,-0.00030563,-0.00326731,0.00493632,-0.00203231,0.02333638,0.03709301 ,-0.14916223,0.00335884,-0.00329596,-0.00065010,-0.00009646,0.00452585 ,-0.00229944,0.00108123,-0.04383635,0.16140901,-0.00049110,0.00257037, -0.00936783,0.00011399,-0.00016604,-0.00462059,-0.00486337,0.00390544, 0.00127086,0.00083044,-0.00336497,0.00821605,-0.07604243,-0.07467522,0 .00823749,0.00328394,-0.00110100,-0.00031253,-0.00704181,-0.00303080,- 0.00174001,0.00184819,-0.00018803,0.00011247,0.08466200,-0.07230423,-0 .09276568,0.00916558,0.00132606,-0.00172481,-0.00015765,-0.00296349,0. 00107246,0.00002337,-0.00428580,-0.00732751,0.00086095,0.08077767,0.09 861467,0.00865652,0.00975460,-0.01026296,-0.00019665,-0.00020218,-0.00 460523,-0.00556085,-0.00127785,0.00163570,0.00024847,0.00036053,0.0027 7150,-0.00926860,-0.01017498,0.00918136,0.00218583,-0.00086634,0.00001 199,-0.02031264,0.03797786,-0.00257217,-0.00275012,0.00500246,0.001727 42,-0.00037710,0.00063505,-0.00000995,-0.00058434,-0.00016904,0.000060 48,0.02274095,-0.00323599,-0.00075767,-0.00014658,0.03639634,-0.148404 42,0.00951643,0.00474662,-0.00279422,-0.00093407,0.00062458,-0.0003723 7,0.00001420,0.00090614,0.00093080,-0.00010370,-0.04278162,0.15954503, -0.00013666,-0.00020997,-0.00459889,-0.00274939,0.01012152,-0.00951255 ,0.00441469,-0.00376719,0.00141879,0.00000352,0.00006960,0.00071935,-0 .00005760,-0.00005933,0.00059671,0.00292398,-0.01046179,0.00864191,0.0 0285292,-0.00099455,-0.00003326,-0.06066730,-0.05804426,0.00284279,-0. 00575644,-0.00248217,0.00210417,-0.00050923,0.00080908,0.00001864,-0.0 0078834,-0.00034556,0.00006881,0.00150386,-0.00030912,-0.00003149,0.06 850681,0.00128624,-0.00153463,-0.00022298,-0.05625895,-0.07169648,0.00 312343,-0.00197256,0.00107588,0.00005629,-0.00017003,0.00083924,0.0000 2565,-0.00037032,0.00007091,0.00006959,-0.00397399,-0.00631381,0.00041 816,0.06379815,0.07674592,-0.00033684,-0.00005382,-0.00399294,0.002220 09,0.00269367,-0.00790530,0.00545067,0.00131404,0.00089883,0.00002289, 0.00001541,0.00050707,0.00005183,0.00001696,0.00063277,0.00025700,0.00 064142,0.00243437,-0.00296463,-0.00329621,0.00680422,-0.02117454,0.003 67458,0.00953992,-0.02296408,0.00262728,-0.01117048,0.00681087,-0.0008 2214,-0.00045824,-0.00217586,0.00425736,0.00428887,-0.00533721,-0.0020 3561,0.00599182,-0.00240645,0.00365306,-0.00436706,-0.00514228,-0.0023 3856,-0.00470101,0.05238954,0.00427994,-0.00911001,-0.00417637,0.00202 162,-0.00830238,0.00059420,-0.00086900,0.00346966,-0.00111033,0.004157 78,-0.00243660,-0.00384559,-0.00231843,0.00112916,0.00157400,0.0041756 2,-0.00183334,0.00388901,-0.00243157,0.00081298,-0.00133148,-0.0090159 7,0.01627054,0.01757472,-0.00590247,-0.03712168,-0.01830155,0.00248160 ,-0.03553714,-0.00084601,-0.00118680,-0.01796475,0.00212351,-0.0014241 8,0.00050359,0.00297694,0.00032511,0.00005015,-0.00239875,0.00147410,0 .00030031,-0.00200503,-0.00017393,0.00062098,0.00087617,0.00440656,0.0 8914853||-0.00000651,-0.00000525,-0.00001783,0.00000079,-0.00000810,-0 .00010098,-0.00004886,0.00001157,0.00009727,-0.00001566,0.00000301,0.0 0000335,-0.00001914,0.00001034,-0.00000693,0.00002348,-0.00000076,-0.0 0000255,0.00003372,-0.00000695,0.00000715,0.00003219,-0.00000386,0.000 02052|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:03:10 2014.