Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1752. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\1 Br Bridge\C1 BRIDGE 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; ------- C1 freq ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -0.40938 0.24135 1.61448 Al 1.27447 0.52201 -0.19312 Cl 1.83961 2.53346 -0.33674 Cl -3.38812 1.30518 -0.41682 Cl -2.56136 -2.25012 -0.1995 Al -1.98556 -0.23847 -0.24226 Br 2.82182 -1.145 -0.11787 Cl -0.31313 0.0551 -1.79528 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 35 0 -0.409383 0.241350 1.614482 2 13 0 1.274468 0.522013 -0.193120 3 17 0 1.839612 2.533457 -0.336740 4 17 0 -3.388116 1.305179 -0.416818 5 17 0 -2.561357 -2.250118 -0.199497 6 13 0 -1.985564 -0.238469 -0.242258 7 35 0 2.821815 -1.144997 -0.117867 8 17 0 -0.313131 0.055103 -1.795277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486272 0.000000 3 Cl 3.757526 2.094259 0.000000 4 Cl 3.759091 4.733189 5.370681 0.000000 5 Cl 3.758846 4.732685 6.501535 3.656624 0.000000 6 Al 2.482349 3.347918 4.724878 2.092958 2.092868 7 Br 3.919647 2.275713 3.813614 6.682513 5.496044 8 Cl 3.416198 2.303342 3.592196 3.594214 3.593755 6 7 8 6 Al 0.000000 7 Br 4.893686 0.000000 8 Cl 2.301105 3.752577 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 35 0 -0.409383 0.241350 1.614482 2 13 0 1.274468 0.522013 -0.193120 3 17 0 1.839612 2.533457 -0.336740 4 17 0 -3.388116 1.305179 -0.416818 5 17 0 -2.561357 -2.250118 -0.199497 6 13 0 -1.985564 -0.238469 -0.242258 7 35 0 2.821815 -1.144997 -0.117867 8 17 0 -0.313131 0.055103 -1.795277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549547 0.2691983 0.2381891 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 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 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 13 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 0.1398310000D+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 **** 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 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 **** 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 790.8318603737 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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) = -2352.41109946 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 2.95D+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 6.94D-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 4.36D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 3.70D-09 XBig12= 1.03D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 1.40D-14 3.70D-09 XBig12= 1.43D-11 5.64D-07. 3 vectors produced by pass 7 Test12= 1.40D-14 3.70D-09 XBig12= 1.90D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 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 -56.16138 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23091 -7.23048 Alpha occ. eigenvalues -- -7.23043 -7.22621 -7.22601 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25041 -4.24904 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80321 -2.80232 -2.80174 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84317 -0.83839 -0.83123 -0.82857 Alpha occ. eigenvalues -- -0.77970 -0.50589 -0.49658 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42672 -0.40575 -0.39826 -0.39200 -0.38527 Alpha occ. eigenvalues -- -0.36603 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06708 -0.05430 -0.03098 0.01312 0.01839 Alpha virt. eigenvalues -- 0.02906 0.02975 0.04924 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15641 0.17578 0.18227 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32480 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34491 0.36736 0.39389 0.39703 Alpha virt. eigenvalues -- 0.43021 0.43555 0.44025 0.46704 0.47132 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51699 0.53547 0.53895 Alpha virt. eigenvalues -- 0.56054 0.57063 0.58870 0.59654 0.60948 Alpha virt. eigenvalues -- 0.61459 0.62795 0.64019 0.64570 0.65287 Alpha virt. eigenvalues -- 0.66669 0.68795 0.74484 0.81035 0.82830 Alpha virt. eigenvalues -- 0.83893 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85963 0.87227 0.91802 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96244 0.97550 1.00930 1.05254 1.09476 Alpha virt. eigenvalues -- 1.23103 1.24791 1.27596 19.27180 19.58457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.802641 0.216846 -0.017840 -0.017804 -0.017892 0.220264 2 Al 0.216846 11.308517 0.413508 -0.004090 -0.004021 -0.041186 3 Cl -0.017840 0.413508 16.829359 0.000043 -0.000002 -0.004827 4 Cl -0.017804 -0.004090 0.000043 16.823059 -0.017287 0.418376 5 Cl -0.017892 -0.004021 -0.000002 -0.017287 16.822831 0.417758 6 Al 0.220264 -0.041186 -0.004827 0.418376 0.417758 11.287612 7 Br -0.017992 0.443697 -0.017205 -0.000002 0.000021 -0.002378 8 Cl -0.048797 0.191383 -0.018472 -0.018348 -0.018459 0.196595 7 8 1 Br -0.017992 -0.048797 2 Al 0.443697 0.191383 3 Cl -0.017205 -0.018472 4 Cl -0.000002 -0.018348 5 Cl 0.000021 -0.018459 6 Al -0.002378 0.196595 7 Br 6.762047 -0.018347 8 Cl -0.018347 16.896847 Mulliken charges: 1 1 Br -0.119428 2 Al 0.475345 3 Cl -0.184565 4 Cl -0.183947 5 Cl -0.182949 6 Al 0.507787 7 Br -0.149841 8 Cl -0.162402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.119428 2 Al 0.475345 3 Cl -0.184565 4 Cl -0.183947 5 Cl -0.182949 6 Al 0.507787 7 Br -0.149841 8 Cl -0.162402 APT charges: 1 1 Br -0.673079 2 Al 1.824336 3 Cl -0.589954 4 Cl -0.582293 5 Cl -0.578776 6 Al 1.845847 7 Br -0.524770 8 Cl -0.721311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.673079 2 Al 1.824336 3 Cl -0.589954 4 Cl -0.582293 5 Cl -0.578776 6 Al 1.845847 7 Br -0.524770 8 Cl -0.721311 Electronic spatial extent (au): = 3152.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1146 Y= 0.0667 Z= -0.0455 Tot= 0.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2218 YY= -114.3306 ZZ= -103.5559 XY= -0.2044 XZ= -0.3018 YZ= 0.5631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8524 YY= -2.9612 ZZ= 7.8136 XY= -0.2044 XZ= -0.3018 YZ= 0.5631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3725 YYY= -34.6426 ZZZ= 48.6297 XYY= 30.2169 XXY= -11.2724 XXZ= 21.1749 XZZ= 26.3867 YZZ= -10.2300 YYZ= 19.2194 XYZ= 0.1739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.4927 YYYY= -1300.8663 ZZZZ= -635.6864 XXXY= -117.4845 XXXZ= -41.6872 YYYX= -138.7648 YYYZ= 17.5220 ZZZX= -32.4111 ZZZY= 18.7191 XXYY= -733.8390 XXZZ= -583.3170 YYZZ= -327.4316 XXYZ= 8.2170 YYXZ= -10.7664 ZZXY= -33.8469 N-N= 7.908318603737D+02 E-N=-7.165718885650D+03 KE= 2.329887481803D+03 Exact polarizability: 123.021 -2.391 110.456 0.782 -1.203 84.622 Approx polarizability: 152.604 -8.933 156.822 0.685 -1.665 122.558 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 --- -2.4374 0.0001 0.0017 0.0030 0.9884 3.2079 Low frequencies --- 17.1226 55.9585 80.0537 Diagonal vibrational polarizability: 100.3180703 70.4567109 44.6913448 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 -- 17.1185 55.9582 80.0536 Red. masses -- 42.7360 41.0644 42.8117 Frc consts -- 0.0074 0.0758 0.1616 IR Inten -- 0.3968 0.0395 0.1256 Atom AN X Y Z X Y Z X Y Z 1 35 -0.02 0.26 -0.01 -0.09 0.08 0.07 -0.13 0.10 -0.09 2 13 0.03 0.07 0.02 0.01 -0.02 0.14 0.10 -0.15 0.03 3 17 0.37 -0.02 0.10 -0.01 0.01 0.52 0.46 -0.25 0.06 4 17 -0.30 -0.35 0.05 0.05 -0.03 -0.56 -0.49 -0.17 0.12 5 17 0.52 -0.17 -0.04 -0.02 0.01 0.47 -0.35 0.05 -0.06 6 13 0.06 -0.03 0.00 0.01 -0.01 0.01 -0.25 0.03 0.01 7 35 -0.26 -0.20 -0.04 0.04 -0.02 -0.35 0.39 0.10 -0.02 8 17 -0.03 0.38 -0.02 0.09 -0.11 0.09 -0.10 0.02 0.11 4 5 6 A A A Frequencies -- 92.2326 106.8390 109.6350 Red. masses -- 45.0059 36.5709 43.3386 Frc consts -- 0.2256 0.2459 0.3069 IR Inten -- 0.5454 0.0150 5.1515 Atom AN X Y Z X Y Z X Y Z 1 35 -0.16 0.39 0.11 0.04 0.03 -0.03 -0.10 -0.11 0.40 2 13 -0.01 -0.13 0.13 0.01 0.32 0.00 -0.03 0.04 0.27 3 17 -0.25 -0.07 0.09 0.48 0.20 0.06 0.19 -0.08 -0.57 4 17 0.18 0.07 0.33 0.27 -0.17 0.07 0.02 0.01 -0.37 5 17 0.08 -0.09 -0.49 -0.47 -0.21 -0.07 0.06 -0.01 -0.26 6 13 0.06 -0.07 0.02 0.06 -0.35 0.02 -0.02 0.02 0.14 7 35 0.07 -0.08 -0.18 -0.23 0.14 -0.03 0.00 0.06 -0.14 8 17 0.15 -0.46 0.10 0.09 -0.18 0.06 0.00 0.14 0.31 7 8 9 A A A Frequencies -- 121.1552 148.9168 154.3161 Red. masses -- 41.4760 35.4365 36.7754 Frc consts -- 0.3587 0.4630 0.5160 IR Inten -- 7.5520 5.1402 6.2830 Atom AN X Y Z X Y Z X Y Z 1 35 0.34 0.09 0.07 -0.23 -0.07 -0.07 -0.05 0.16 0.00 2 13 0.22 0.07 0.01 0.21 0.14 0.40 0.03 -0.13 -0.02 3 17 -0.34 0.24 0.02 -0.09 0.20 -0.26 -0.22 -0.07 -0.04 4 17 -0.35 -0.35 -0.21 -0.05 -0.11 0.28 0.40 -0.06 -0.05 5 17 -0.39 0.20 -0.25 -0.11 0.10 0.28 -0.29 -0.27 0.03 6 13 0.08 0.07 0.10 0.15 0.01 -0.39 0.05 -0.33 0.05 7 35 -0.02 -0.18 0.02 0.02 -0.12 -0.08 0.16 -0.10 0.03 8 17 0.13 0.02 0.14 0.44 0.13 0.03 -0.19 0.62 -0.03 10 11 12 A A A Frequencies -- 185.7681 211.1737 257.2758 Red. masses -- 35.9497 33.2958 39.7147 Frc consts -- 0.7310 0.8748 1.5488 IR Inten -- 0.9043 20.9327 9.6131 Atom AN X Y Z X Y Z X Y Z 1 35 0.05 0.04 0.22 0.29 0.07 -0.08 0.00 0.01 0.33 2 13 -0.31 -0.21 0.02 -0.14 -0.07 0.63 0.13 0.21 -0.10 3 17 0.01 -0.36 0.03 -0.05 -0.18 -0.01 0.13 0.40 0.03 4 17 0.02 -0.30 0.08 -0.06 0.17 -0.02 -0.11 0.15 0.01 5 17 -0.15 0.26 0.04 0.01 -0.19 0.01 -0.02 -0.17 0.03 6 13 0.39 0.06 -0.25 -0.23 -0.09 -0.53 -0.18 -0.06 -0.42 7 35 -0.07 0.16 0.00 -0.05 0.07 -0.01 0.15 -0.17 0.03 8 17 0.10 0.05 -0.47 -0.15 0.00 0.13 -0.28 -0.13 -0.47 13 14 15 A A A Frequencies -- 288.8880 384.4020 423.9235 Red. masses -- 34.0521 29.9376 30.3819 Frc consts -- 1.6744 2.6064 3.2169 IR Inten -- 48.2911 153.4740 274.3965 Atom AN X Y Z X Y Z X Y Z 1 35 -0.07 -0.03 -0.11 -0.02 0.01 0.10 -0.04 0.00 0.01 2 13 0.04 0.10 0.30 0.22 -0.09 -0.56 0.86 -0.12 0.15 3 17 0.06 0.14 0.00 -0.04 -0.09 0.05 -0.09 -0.19 0.01 4 17 0.22 -0.28 -0.01 0.04 -0.04 0.05 -0.09 0.10 -0.02 5 17 0.08 0.34 -0.05 0.02 0.06 0.05 -0.04 -0.14 -0.01 6 13 0.38 0.08 -0.07 0.05 -0.02 -0.59 0.15 0.05 0.12 7 35 0.06 -0.06 0.01 -0.06 0.06 0.02 -0.14 0.14 -0.01 8 17 -0.64 -0.15 0.12 -0.07 0.02 0.47 -0.15 -0.03 -0.20 16 17 18 A A A Frequencies -- 492.8356 574.3662 614.4914 Red. masses -- 29.9257 29.4079 29.1092 Frc consts -- 4.2825 5.7160 6.4761 IR Inten -- 106.8091 121.8762 197.1358 Atom AN X Y Z X Y Z X Y Z 1 35 -0.01 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 2 13 -0.24 0.07 -0.05 0.04 0.85 -0.05 0.00 -0.09 0.01 3 17 0.01 0.01 0.00 -0.13 -0.48 0.03 0.01 0.05 0.00 4 17 -0.29 0.29 -0.03 -0.01 0.02 0.00 -0.24 0.27 -0.03 5 17 -0.13 -0.38 0.01 0.02 0.06 0.00 0.09 0.35 -0.01 6 13 0.75 0.17 -0.01 -0.03 -0.09 0.01 0.19 -0.83 0.05 7 35 0.04 -0.04 0.00 0.06 -0.07 0.00 -0.01 0.01 0.00 8 17 -0.05 -0.01 0.12 0.00 -0.02 -0.02 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3252.051116704.133917576.92472 X 0.99971 0.02338 0.00575 Y -0.02329 0.99962 -0.01500 Z -0.00610 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): 0.55495 0.26920 0.23819 Zero-point vibrational energy 25835.4 (Joules/Mol) 6.17482 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.63 80.51 115.18 132.70 153.72 (Kelvin) 157.74 174.32 214.26 222.03 267.28 303.83 370.16 415.64 553.07 609.93 709.08 826.38 884.11 Zero-point correction= 0.009840 (Hartree/Particle) Thermal correction to Energy= 0.022543 Thermal correction to Enthalpy= 0.023487 Thermal correction to Gibbs Free Energy= -0.034442 Sum of electronic and zero-point Energies= -2352.401259 Sum of electronic and thermal Energies= -2352.388556 Sum of electronic and thermal Enthalpies= -2352.387612 Sum of electronic and thermal Free Energies= -2352.445542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.146 36.862 121.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.468 Vibrational 12.369 30.901 44.989 Vibration 1 0.593 1.986 6.943 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 3.326 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 2.618 Vibration 10 0.632 1.859 2.270 Vibration 11 0.643 1.824 2.034 Vibration 12 0.667 1.750 1.680 Vibration 13 0.685 1.694 1.480 Vibration 14 0.753 1.503 1.022 Vibration 15 0.786 1.418 0.879 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 0.695564D+16 15.842337 36.478329 Total V=0 0.233618D+21 20.368506 46.900218 Vib (Bot) 0.583212D+01 0.765826 1.763380 Vib (Bot) 1 0.121019D+02 1.082853 2.493360 Vib (Bot) 2 0.369198D+01 0.567259 1.306163 Vib (Bot) 3 0.257255D+01 0.410364 0.944898 Vib (Bot) 4 0.222832D+01 0.347978 0.801250 Vib (Bot) 5 0.191828D+01 0.282913 0.651430 Vib (Bot) 6 0.186827D+01 0.271439 0.625012 Vib (Bot) 7 0.168629D+01 0.226932 0.522530 Vib (Bot) 8 0.136205D+01 0.134193 0.308991 Vib (Bot) 9 0.131233D+01 0.118042 0.271801 Vib (Bot) 10 0.107901D+01 0.033025 0.076042 Vib (Bot) 11 0.940092D+00 -0.026830 -0.061778 Vib (Bot) 12 0.755962D+00 -0.121500 -0.279764 Vib (Bot) 13 0.662364D+00 -0.178903 -0.411940 Vib (Bot) 14 0.468903D+00 -0.328917 -0.757360 Vib (Bot) 15 0.412956D+00 -0.384097 -0.884415 Vib (Bot) 16 0.335599D+00 -0.474179 -1.091838 Vib (Bot) 17 0.266800D+00 -0.573814 -1.321255 Vib (Bot) 18 0.239369D+00 -0.620932 -1.429749 Vib (V=0) 0.195882D+06 5.291995 12.185269 Vib (V=0) 1 0.126122D+02 1.100791 2.534664 Vib (V=0) 2 0.422568D+01 0.625897 1.441181 Vib (V=0) 3 0.312069D+01 0.494251 1.138054 Vib (V=0) 4 0.278373D+01 0.444627 1.023792 Vib (V=0) 5 0.248237D+01 0.394867 0.909215 Vib (V=0) 6 0.243402D+01 0.386324 0.889543 Vib (V=0) 7 0.225885D+01 0.353888 0.814858 Vib (V=0) 8 0.195092D+01 0.290240 0.668303 Vib (V=0) 9 0.190435D+01 0.279747 0.644141 Vib (V=0) 10 0.168923D+01 0.227688 0.524270 Vib (V=0) 11 0.156479D+01 0.194455 0.447750 Vib (V=0) 12 0.140635D+01 0.148095 0.341001 Vib (V=0) 13 0.132990D+01 0.123818 0.285100 Vib (V=0) 14 0.118547D+01 0.073891 0.170140 Vib (V=0) 15 0.114848D+01 0.060125 0.138443 Vib (V=0) 16 0.110219D+01 0.042255 0.097295 Vib (V=0) 17 0.106673D+01 0.028054 0.064597 Vib (V=0) 18 0.105434D+01 0.022982 0.052919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.460090D+07 6.662843 15.341763 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000003391 0.000000342 -0.000022023 2 13 0.000008619 -0.000010874 0.000023171 3 17 0.000002416 0.000000405 -0.000003489 4 17 -0.000004980 -0.000013915 -0.000000242 5 17 -0.000004803 0.000002384 -0.000011846 6 13 -0.000010583 0.000008528 0.000019615 7 35 0.000007626 0.000009561 -0.000017220 8 17 -0.000001686 0.000003570 0.000012034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023171 RMS 0.000010816 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 0.02358 0.02954 0.03580 0.05002 Eigenvalues --- 0.07041 0.11200 0.12342 0.17651 0.23738 Eigenvalues --- 0.28363 0.38214 0.42165 Angle between quadratic step and forces= 58.56 degrees. Linear search not attempted -- first point. TrRot= -0.000111 -0.000043 0.000047 -0.000011 -0.000018 -0.000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.77362 0.00000 0.00000 0.00023 0.00008 -0.77354 Y1 0.45609 0.00000 0.00000 -0.00041 -0.00044 0.45565 Z1 3.05093 -0.00002 0.00000 -0.00002 0.00001 3.05094 X2 2.40840 0.00001 0.00000 0.00055 0.00047 2.40886 Y2 0.98646 -0.00001 0.00000 -0.00016 -0.00026 0.98621 Z2 -0.36494 0.00002 0.00000 0.00043 0.00052 -0.36442 X3 3.47636 0.00000 0.00000 -0.00013 -0.00012 3.47624 Y3 4.78754 0.00000 0.00000 0.00002 -0.00010 4.78744 Z3 -0.63635 0.00000 0.00000 -0.00002 0.00009 -0.63626 X4 -6.40261 0.00000 0.00000 -0.00032 -0.00036 -6.40297 Y4 2.46643 -0.00001 0.00000 -0.00006 0.00003 2.46646 Z4 -0.78767 0.00000 0.00000 -0.00051 -0.00058 -0.78825 X5 -4.84026 0.00000 0.00000 -0.00137 -0.00156 -4.84183 Y5 -4.25211 0.00000 0.00000 0.00036 0.00042 -4.25168 Z5 -0.37699 -0.00001 0.00000 -0.00021 -0.00025 -0.37724 X6 -3.75217 -0.00001 0.00000 -0.00034 -0.00045 -3.75262 Y6 -0.45064 0.00001 0.00000 0.00008 0.00011 -0.45053 Z6 -0.45780 0.00002 0.00000 0.00031 0.00029 -0.45752 X7 5.33246 0.00001 0.00000 0.00191 0.00175 5.33421 Y7 -2.16373 0.00001 0.00000 0.00109 0.00093 -2.16280 Z7 -0.22274 -0.00002 0.00000 -0.00103 -0.00089 -0.22363 X8 -0.59173 0.00000 0.00000 0.00025 0.00020 -0.59153 Y8 0.10413 0.00000 0.00000 -0.00068 -0.00071 0.10342 Z8 -3.39258 0.00001 0.00000 0.00077 0.00080 -3.39178 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001753 0.001800 YES RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-4.213065D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP69|Freq|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||C1 freq||0,1|Br,-0.409383,0.24135,1.614482|Al,1.274468,0.522013,-0.19312| Cl,1.839612,2.533457,-0.33674|Cl,-3.388116,1.305179,-0.416818|Cl,-2.56 1357,-2.250118,-0.199497|Al,-1.985564,-0.238469,-0.242258|Br,2.821815, -1.144997,-0.117867|Cl,-0.313131,0.055103,-1.795277||Version=EM64W-G09 RevD.01|State=1-A|HF=-2352.4110995|RMSD=6.787e-009|RMSF=1.082e-005|Zer oPoint=0.0098402|Thermal=0.0225433|Dipole=-0.0450995,0.0262565,-0.0178 929|DipoleDeriv=-0.9960086,-0.1312319,0.0159483,-0.1476166,-0.3123787, -0.0291222,0.0214123,-0.0353652,-0.7108483,2.246159,0.0356205,-0.05175 03,0.0545632,1.88838,-0.0446886,-0.0671252,-0.0447317,1.3384676,-0.486 8131,-0.1507244,0.0218998,-0.2425796,-0.9624322,0.0585571,0.0353179,0. 0557984,-0.3206175,-0.7545287,0.2542264,-0.0561835,0.3575773,-0.661350 6,0.0480681,-0.0671521,0.0359117,-0.3309985,-0.4940701,-0.1646058,-0.0 141414,-0.282646,-0.9170023,-0.0064497,-0.0171921,0.0028537,-0.3252567 ,2.2606913,0.067666,0.0957884,0.0967546,1.9022093,-0.0092288,0.1090788 ,-0.0062495,1.3746415,-0.6803366,0.2384824,0.0040441,0.3319236,-0.6011 579,0.0072119,0.0040206,0.0116828,-0.2928169,-1.0950933,-0.1494333,-0. 0156054,-0.1679765,-0.3362675,-0.0243477,-0.0183602,-0.0199003,-0.7325 712|Polar=123.0209864,-2.3906365,110.4563069,0.7817413,-1.2025517,84.6 217629|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.05243907,0.00901448,0.01626389 ,-0.00098209,0.00437482,0.08915169,-0.02303217,-0.00203292,0.01837953, 0.14444799,-0.00263841,-0.00830149,0.00249550,-0.00880070,0.23699157,0 .01124569,0.00060784,-0.03561121,0.00399209,-0.00922180,0.07184190,-0. 00240733,-0.00417708,0.00239753,-0.02034977,-0.03804077,0.00258005,0.0 2277839,-0.00365102,-0.00183131,0.00147084,-0.03645778,-0.14835611,0.0 0952093,0.04283635,0.15949418,0.00436619,0.00388800,0.00030227,0.00275 608,0.01011880,-0.00951427,-0.00293243,-0.01046527,0.00864058,-0.00534 168,0.00231865,-0.00297572,0.00328381,0.00109936,0.00030914,-0.0005847 1,-0.00090567,0.00005776,0.08466148,0.00203721,0.00112844,0.00032519,- 0.00132591,-0.00172367,-0.00015632,0.00016935,0.00093011,-0.00005937,- 0.08077033,0.09860477,-0.00598928,0.00157296,0.00005237,0.00019519,-0. 00020198,-0.00460498,-0.00006029,-0.00010320,0.00059654,0.00920545,-0. 01010647,0.00916727,-0.00218021,-0.00415881,-0.00212367,0.00220790,0.0 0082646,0.00030259,-0.00037728,-0.00062416,-0.00000300,0.00184805,0.00 428658,-0.00024768,0.02334782,-0.00425892,-0.00243620,-0.00142384,0.00 329513,-0.00065057,-0.00009817,-0.00063508,-0.00037191,0.00006976,0.00 018802,-0.00733084,0.00036063,0.04384956,0.16137754,-0.00428852,-0.003 84349,0.00050434,-0.00011454,-0.00016566,-0.00461993,0.00000988,0.0000 1393,0.00071905,-0.00011166,0.00085825,0.00277235,-0.00084370,-0.00340 838,0.00821822,-0.02114254,-0.00426704,-0.01753903,-0.01792279,-0.0054 4822,-0.00313345,0.00218671,0.00323340,0.00013570,-0.07604647,0.072297 97,-0.00859654,-0.02107551,-0.03710929,0.00050488,0.16070916,-0.003663 00,-0.00910406,-0.00588586,-0.00539855,0.00420791,0.00104367,0.0008661 8,-0.00075712,-0.00020888,0.07467022,-0.09275270,0.00968770,-0.0394174 3,-0.14913171,0.00261476,-0.02403360,0.25862441,-0.00950393,-0.0041603 6,-0.03707469,0.00084304,0.00195014,0.03408097,-0.00001168,-0.00014570 ,-0.00459794,-0.00817591,0.00909900,-0.01024929,0.00090565,0.00340354, -0.00937019,0.00284691,-0.01100706,0.07429510,-0.00514383,0.00243455,0 .00200504,-0.06065416,0.05802211,-0.00283197,0.00150434,0.00030920,0.0 0003135,-0.00078807,0.00034546,-0.00006897,-0.00050935,-0.00080878,-0. 00001866,0.00285240,0.00099371,0.00003507,0.06848337,0.00233849,0.0008 1298,-0.00017275,0.05623420,-0.07166791,0.00311194,0.00397525,-0.00632 340,0.00041851,0.00037027,0.00007090,0.00006964,0.00017009,0.00083891, 0.00002559,-0.00128590,-0.00153426,-0.00022341,-0.06377212,0.07672725, 0.00470203,-0.00133284,0.00062139,-0.00221329,0.00268743,-0.00790866,- 0.00025697,0.00064192,0.00243610,-0.00005116,0.00001677,0.00063253,-0. 00002272,0.00001561,0.00050692,0.00033610,-0.00005410,-0.00399180,0.00 294887,-0.00328650,0.00680522,0.00680869,0.00086816,0.00083839,-0.0279 8081,-0.00501982,-0.01246413,-0.00275036,-0.00474032,-0.00441165,-0.00 703242,0.00295968,0.00556211,-0.00326142,-0.00452065,0.00486232,-0.029 56096,-0.00401753,0.01306084,-0.00574471,0.00196972,-0.00544286,0.0695 2198,0.00082117,0.00346774,-0.00118390,-0.00551348,-0.01049974,-0.0048 0809,-0.00499421,-0.00278444,-0.00376156,0.00302949,0.00107298,-0.0012 7929,-0.00493229,-0.00229523,0.00390499,-0.00338733,-0.00955247,0.0010 8384,0.00247588,0.00107553,0.00131172,0.01250076,0.01951563,0.00044991 ,-0.00110695,-0.01794615,-0.02383810,-0.00766244,-0.04366381,-0.001726 10,-0.00093346,0.00141767,0.00174209,0.00002294,0.00163320,0.00203254, 0.00108085,0.00126924,0.02544542,0.00380976,-0.04309216,-0.00210075,0. 00005698,0.00089831,-0.00200501,0.00473230,0.09948371||-0.00000339,-0. 00000034,0.00002202,-0.00000862,0.00001087,-0.00002317,-0.00000242,-0. 00000041,0.00000349,0.00000498,0.00001392,0.00000024,0.00000480,-0.000 00238,0.00001185,0.00001058,-0.00000853,-0.00001962,-0.00000763,-0.000 00956,0.00001722,0.00000169,-0.00000357,-0.00001203|||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 16:49:14 2013.