Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2420. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 2\ELM_ISOMER_2_f req_2.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; ------------- Isomer 2 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.98537 -0.23869 -0.24186 Al 1.27458 0.52217 -0.19333 Cl -3.38801 1.30468 -0.41776 Cl -2.56042 -2.25054 -0.19961 Cl -0.31261 0.05495 -1.79457 Cl 1.83897 2.5338 -0.3371 Br -0.40965 0.24181 1.61471 Br 2.82152 -1.14509 -0.11782 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 -1.985365 -0.238685 -0.241855 2 13 0 1.274579 0.522172 -0.193334 3 17 0 -3.388006 1.304684 -0.417757 4 17 0 -2.560420 -2.250535 -0.199606 5 17 0 -0.312611 0.054951 -1.794565 6 17 0 1.838969 2.533803 -0.337101 7 35 0 -0.409654 0.241810 1.614705 8 35 0 2.821522 -1.145087 -0.117820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347909 0.000000 3 Cl 2.092924 4.733116 0.000000 4 Cl 2.092848 4.732353 3.656784 0.000000 5 Cl 2.301138 2.302479 3.593812 3.593300 0.000000 6 Cl 4.724541 2.094246 5.370150 6.501032 3.591407 7 Br 2.482047 2.486815 3.759147 3.758896 3.415766 8 Br 4.893170 2.275629 6.682034 5.494907 3.751580 6 7 8 6 Cl 0.000000 7 Br 3.757537 0.000000 8 Br 3.814148 3.919901 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 -1.985365 -0.238685 -0.241855 2 13 0 1.274579 0.522172 -0.193334 3 17 0 -3.388006 1.304684 -0.417757 4 17 0 -2.560420 -2.250535 -0.199606 5 17 0 -0.312611 0.054951 -1.794565 6 17 0 1.838969 2.533803 -0.337101 7 35 0 -0.409654 0.241810 1.614705 8 35 0 2.821522 -1.145087 -0.117820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548799 0.2692575 0.2382219 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 790.8847322747 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) = -2352.41109930 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 4.37D-04. 21 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= 1.39D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.74D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 3.69D-15 Solved reduced A of dimension 149 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 -2.80231 -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 -- -0.42675 -0.40574 -0.39828 -0.39197 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -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 0.59652 0.60954 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74481 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 1.27596 19.27207 19.58458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287596 -0.041182 0.418384 0.417760 0.196514 -0.004826 2 Al -0.041182 11.308517 -0.004088 -0.004019 0.191644 0.413517 3 Cl 0.418384 -0.004088 16.823045 -0.017277 -0.018362 0.000043 4 Cl 0.417760 -0.004019 -0.017277 16.822841 -0.018475 -0.000002 5 Cl 0.196514 0.191644 -0.018362 -0.018475 16.896488 -0.018505 6 Cl -0.004826 0.413517 0.000043 -0.000002 -0.018505 16.829362 7 Br 0.220417 0.216690 -0.017801 -0.017891 -0.048835 -0.017843 8 Br -0.002372 0.443713 -0.000002 0.000021 -0.018386 -0.017177 7 8 1 Al 0.220417 -0.002372 2 Al 0.216690 0.443713 3 Cl -0.017801 -0.000002 4 Cl -0.017891 0.000021 5 Cl -0.048835 -0.018386 6 Cl -0.017843 -0.017177 7 Br 6.802809 -0.017981 8 Br -0.017981 6.761991 Mulliken charges: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.183942 4 Cl -0.182957 5 Cl -0.162083 6 Cl -0.184568 7 Br -0.119564 8 Br -0.149805 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.183942 4 Cl -0.182957 5 Cl -0.162083 6 Cl -0.184568 7 Br -0.119564 8 Br -0.149805 APT charges: 1 1 Al 1.845795 2 Al 1.824324 3 Cl -0.582293 4 Cl -0.578774 5 Cl -0.721220 6 Cl -0.589951 7 Br -0.673126 8 Br -0.524754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.845795 2 Al 1.824324 3 Cl -0.582293 4 Cl -0.578774 5 Cl -0.721220 6 Cl -0.589951 7 Br -0.673126 8 Br -0.524754 Electronic spatial extent (au): = 3151.7588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1135 Y= 0.0669 Z= -0.0455 Tot= 0.1394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2125 YY= -114.3310 ZZ= -103.5565 XY= -0.2038 XZ= -0.3065 YZ= 0.5637 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8458 YY= -2.9643 ZZ= 7.8102 XY= -0.2038 XZ= -0.3065 YZ= 0.5637 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3508 YYY= -34.6311 ZZZ= 48.6255 XYY= 30.2100 XXY= -11.2667 XXZ= 21.1883 XZZ= 26.3858 YZZ= -10.2265 YYZ= 19.2199 XYZ= 0.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6185 YYYY= -1301.0978 ZZZZ= -635.6417 XXXY= -117.4865 XXXZ= -41.7425 YYYX= -138.8024 YYYZ= 17.5492 ZZZX= -32.4186 ZZZY= 18.7479 XXYY= -733.7397 XXZZ= -583.1811 YYZZ= -327.4583 XXYZ= 8.2252 YYXZ= -10.7589 ZZXY= -33.8495 N-N= 7.908847322747D+02 E-N=-7.165825533439D+03 KE= 2.329888257305D+03 Exact polarizability: 122.996 -2.396 110.465 0.785 -1.204 84.614 Approx polarizability: 152.571 -8.944 156.840 0.692 -1.665 122.542 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 --- -2.9939 -1.4805 0.0006 0.0017 0.0026 3.0872 Low frequencies --- 17.0191 55.9578 80.0486 Diagonal vibrational polarizability: 100.3169780 70.7939886 44.6923345 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 -- 17.0156 55.9575 80.0485 Red. masses -- 42.7270 41.0700 42.8129 Frc consts -- 0.0073 0.0758 0.1616 IR Inten -- 0.3958 0.0395 0.1264 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 -0.30 -0.35 0.05 -0.05 0.03 0.56 0.49 0.17 -0.12 4 17 0.52 -0.17 -0.04 0.02 -0.01 -0.47 0.35 -0.05 0.06 5 17 -0.03 0.38 -0.02 -0.09 0.11 -0.09 0.10 -0.02 -0.11 6 17 0.37 -0.02 0.10 0.01 -0.01 -0.52 -0.46 0.25 -0.06 7 35 -0.02 0.26 -0.01 0.09 -0.08 -0.07 0.13 -0.10 0.09 8 35 -0.26 -0.20 -0.04 -0.04 0.02 0.35 -0.39 -0.10 0.02 4 5 6 A A A Frequencies -- 92.2253 106.8531 109.6264 Red. masses -- 45.0045 36.5695 43.3479 Frc consts -- 0.2255 0.2460 0.3069 IR Inten -- 0.5441 0.0157 5.1478 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 -0.18 -0.07 -0.33 -0.27 0.17 -0.07 0.02 0.01 -0.37 4 17 -0.08 0.09 0.49 0.47 0.21 0.08 0.06 -0.01 -0.26 5 17 -0.15 0.46 -0.10 -0.09 0.18 -0.06 0.00 0.14 0.31 6 17 0.25 0.07 -0.09 -0.48 -0.20 -0.06 0.19 -0.08 -0.57 7 35 0.16 -0.39 -0.11 -0.04 -0.03 0.03 -0.10 -0.11 0.40 8 35 -0.07 0.08 0.18 0.23 -0.14 0.03 0.00 0.06 -0.14 7 8 9 A A A Frequencies -- 121.1473 148.9210 154.3019 Red. masses -- 41.4691 35.4342 36.7776 Frc consts -- 0.3586 0.4630 0.5159 IR Inten -- 7.5614 5.1323 6.2890 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 0.35 0.36 0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 4 17 0.39 -0.20 0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 5 17 -0.13 -0.02 -0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 6 17 0.34 -0.24 -0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 7 35 -0.34 -0.09 -0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 8 35 0.02 0.18 -0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 10 11 12 A A A Frequencies -- 185.7806 211.1009 257.4511 Red. masses -- 35.9463 33.3193 39.6843 Frc consts -- 0.7310 0.8748 1.5497 IR Inten -- 0.8959 21.1005 9.6905 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 -0.02 0.30 -0.08 -0.06 0.17 -0.02 0.11 -0.16 -0.01 4 17 0.15 -0.26 -0.04 0.01 -0.19 0.01 0.02 0.18 -0.03 5 17 -0.10 -0.05 0.47 -0.15 0.00 0.13 0.28 0.13 0.47 6 17 -0.01 0.36 -0.03 -0.05 -0.18 -0.01 -0.13 -0.39 -0.03 7 35 -0.05 -0.04 -0.22 0.29 0.07 -0.08 0.00 -0.01 -0.33 8 35 0.07 -0.17 0.00 -0.05 0.07 -0.01 -0.15 0.17 -0.03 13 14 15 A A A Frequencies -- 289.0752 384.4156 424.1270 Red. masses -- 34.0535 29.9445 30.3742 Frc consts -- 1.6766 2.6072 3.2192 IR Inten -- 47.9399 153.7802 274.3338 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 -0.22 0.28 0.01 -0.04 0.04 -0.05 -0.09 0.10 -0.02 4 17 -0.08 -0.34 0.05 -0.02 -0.06 -0.05 -0.04 -0.14 -0.01 5 17 0.64 0.15 -0.12 0.07 -0.02 -0.47 -0.15 -0.03 -0.20 6 17 -0.06 -0.14 0.00 0.04 0.10 -0.05 -0.09 -0.19 0.01 7 35 0.07 0.03 0.11 0.02 -0.01 -0.10 -0.04 0.00 0.01 8 35 -0.06 0.06 -0.01 0.06 -0.06 -0.02 -0.14 0.14 -0.01 16 17 18 A A A Frequencies -- 492.8485 574.4331 614.5466 Red. masses -- 29.9259 29.4077 29.1092 Frc consts -- 4.2828 5.7173 6.4772 IR Inten -- 106.6018 121.8954 197.1556 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 -0.29 0.29 -0.03 -0.01 0.02 0.00 0.24 -0.27 0.03 4 17 -0.13 -0.38 0.01 0.02 0.06 0.00 -0.09 -0.35 0.01 5 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 -0.01 0.00 6 17 0.01 0.01 0.00 -0.13 -0.48 0.03 -0.01 -0.05 0.00 7 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 8 35 0.04 -0.04 0.00 0.06 -0.07 0.00 0.01 -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 -- 3252.489616702.658377575.88278 X 0.99971 0.02340 0.00576 Y -0.02331 0.99962 -0.01501 Z -0.00611 0.01487 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): 0.55488 0.26926 0.23822 Zero-point vibrational energy 25838.6 (Joules/Mol) 6.17557 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.48 80.51 115.17 132.69 153.74 (Kelvin) 157.73 174.30 214.26 222.01 267.30 303.73 370.41 415.91 553.09 610.22 709.10 826.48 884.19 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 1.942 3.276 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 0.698277D+16 15.844028 36.482222 Total V=0 0.234827D+21 20.370748 46.905380 Vib (Bot) 0.585552D+01 0.767565 1.767384 Vib (Bot) 1 0.121751D+02 1.085472 2.499392 Vib (Bot) 2 0.369203D+01 0.567265 1.306176 Vib (Bot) 3 0.257272D+01 0.410392 0.944962 Vib (Bot) 4 0.222850D+01 0.348013 0.801330 Vib (Bot) 5 0.191802D+01 0.282854 0.651295 Vib (Bot) 6 0.186842D+01 0.271474 0.625092 Vib (Bot) 7 0.168640D+01 0.226961 0.522597 Vib (Bot) 8 0.136201D+01 0.134180 0.308962 Vib (Bot) 9 0.131245D+01 0.118083 0.271897 Vib (Bot) 10 0.107893D+01 0.032994 0.075970 Vib (Bot) 11 0.940444D+00 -0.026667 -0.061404 Vib (Bot) 12 0.755383D+00 -0.121833 -0.280530 Vib (Bot) 13 0.661868D+00 -0.179229 -0.412689 Vib (Bot) 14 0.468882D+00 -0.328937 -0.757405 Vib (Bot) 15 0.412693D+00 -0.384373 -0.885052 Vib (Bot) 16 0.335587D+00 -0.474195 -1.091875 Vib (Bot) 17 0.266751D+00 -0.573893 -1.321438 Vib (Bot) 18 0.239334D+00 -0.620996 -1.429897 Vib (V=0) 0.196918D+06 5.294285 12.190543 Vib (V=0) 1 0.126854D+02 1.103303 2.540448 Vib (V=0) 2 0.422573D+01 0.625902 1.441192 Vib (V=0) 3 0.312085D+01 0.494273 1.138106 Vib (V=0) 4 0.278391D+01 0.444655 1.023855 Vib (V=0) 5 0.248212D+01 0.394823 0.909115 Vib (V=0) 6 0.243416D+01 0.386350 0.889603 Vib (V=0) 7 0.225896D+01 0.353909 0.814906 Vib (V=0) 8 0.195089D+01 0.290232 0.668284 Vib (V=0) 9 0.190447D+01 0.279774 0.644203 Vib (V=0) 10 0.168916D+01 0.227670 0.524229 Vib (V=0) 11 0.156510D+01 0.194542 0.447949 Vib (V=0) 12 0.140587D+01 0.147946 0.340658 Vib (V=0) 13 0.132950D+01 0.123688 0.284803 Vib (V=0) 14 0.118546D+01 0.073885 0.170128 Vib (V=0) 15 0.114832D+01 0.060062 0.138298 Vib (V=0) 16 0.110218D+01 0.042252 0.097288 Vib (V=0) 17 0.106671D+01 0.028045 0.064576 Vib (V=0) 18 0.105433D+01 0.022976 0.052904 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460039D+07 6.662795 15.341651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000006543 0.000005866 0.000018766 2 13 0.000001172 0.000008633 0.000099876 3 17 -0.000018951 -0.000010310 0.000006934 4 17 -0.000015852 -0.000002958 -0.000003376 5 17 -0.000047930 -0.000012261 -0.000097106 6 17 0.000023204 0.000000602 0.000002738 7 35 0.000031151 0.000003223 -0.000020496 8 35 0.000033749 0.000007205 -0.000007335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099876 RMS 0.000033125 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= 62.18 degrees. Linear search not attempted -- first point. TrRot= -0.000174 -0.000088 0.000029 -0.000020 -0.000004 -0.000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.75180 -0.00001 0.00000 -0.00037 -0.00057 -3.75236 Y1 -0.45105 0.00001 0.00000 -0.00008 -0.00001 -0.45106 Z1 -0.45704 0.00002 0.00000 -0.00069 -0.00068 -0.45772 X2 2.40861 0.00000 0.00000 0.00044 0.00031 2.40891 Y2 0.98676 0.00001 0.00000 -0.00004 -0.00022 0.98654 Z2 -0.36535 0.00010 0.00000 0.00097 0.00100 -0.36434 X3 -6.40240 -0.00002 0.00000 -0.00062 -0.00070 -6.40310 Y3 2.46550 -0.00001 0.00000 -0.00018 0.00000 2.46549 Z3 -0.78945 0.00001 0.00000 0.00024 0.00025 -0.78920 X4 -4.83849 -0.00002 0.00000 -0.00220 -0.00255 -4.84104 Y4 -4.25289 0.00000 0.00000 0.00043 0.00054 -4.25236 Z4 -0.37720 0.00000 0.00000 0.00031 0.00032 -0.37688 X5 -0.59075 -0.00005 0.00000 -0.00018 -0.00034 -0.59109 Y5 0.10384 -0.00001 0.00000 -0.00096 -0.00102 0.10282 Z5 -3.39124 -0.00010 0.00000 -0.00059 -0.00057 -3.39180 X6 3.47515 0.00002 0.00000 0.00063 0.00065 3.47580 Y6 4.78819 0.00000 0.00000 -0.00009 -0.00032 4.78787 Z6 -0.63703 0.00000 0.00000 0.00024 0.00029 -0.63674 X7 -0.77413 0.00003 0.00000 0.00058 0.00041 -0.77372 Y7 0.45695 0.00000 0.00000 -0.00075 -0.00081 0.45615 Z7 3.05135 -0.00002 0.00000 -0.00054 -0.00051 3.05084 X8 5.33190 0.00003 0.00000 0.00304 0.00277 5.33468 Y8 -2.16390 0.00001 0.00000 0.00216 0.00186 -2.16205 Z8 -0.22265 -0.00001 0.00000 -0.00014 -0.00010 -0.22275 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002775 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.840321D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|Gen|Al2Br2Cl4|ELM111|04-Mar -2014|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||Isome r 2 freq||0,1|Al,-1.985365,-0.238685,-0.241855|Al,1.274579,0.522172,-0 .193334|Cl,-3.388006,1.304684,-0.417757|Cl,-2.56042,-2.250535,-0.19960 6|Cl,-0.312611,0.054951,-1.794565|Cl,1.838969,2.533803,-0.337101|Br,-0 .409654,0.24181,1.614705|Br,2.821522,-1.145087,-0.11782||Version=EM64W -G09RevD.01|State=1-A|HF=-2352.4110993|RMSD=6.799e-009|RMSF=3.313e-005 |ZeroPoint=0.0098414|Thermal=0.0225441|Dipole=-0.0446433,0.0263221,-0. 0179197|DipoleDeriv=2.2605043,0.0676793,0.0959924,0.0968181,1.902252,- 0.0092858,0.1094655,-0.0062616,1.3746286,2.2459744,0.0355022,-0.051775 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 12:15:42 2014.