Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2696. 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. 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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\ql811\Desktop\COMPinorg\Lewis acid and bases\QLOAL2CL4BR2F REQUENCY2.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Al2cl4br2 frequency ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.84367 0.00003 0. Al -1.84367 0.00003 0. Cl -2.88528 1.91563 0. Cl -2.88565 -1.91537 0. Cl 2.88528 1.91563 0. Cl 2.88565 -1.91537 0. Br 0. -0.00013 -1.81593 Br 0. -0.00013 1.81593 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 1.843668 0.000026 -0.000001 2 13 0 -1.843668 0.000026 0.000000 3 17 0 -2.885278 1.915625 -0.000001 4 17 0 -2.885645 -1.915371 0.000000 5 17 0 2.885278 1.915625 0.000000 6 17 0 2.885645 -1.915371 0.000000 7 35 0 0.000000 -0.000133 -1.815926 8 35 0 0.000000 -0.000133 1.815927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.687336 0.000000 3 Cl 5.102200 2.180475 0.000000 4 Cl 5.102465 2.180473 3.830996 0.000000 5 Cl 2.180475 5.102200 5.770556 6.926766 0.000000 6 Cl 2.180473 5.102465 6.926766 5.771290 3.830996 7 Br 2.587797 2.587798 3.910568 3.910584 3.910568 8 Br 2.587799 2.587799 3.910569 3.910585 3.910569 6 7 8 6 Cl 0.000000 7 Br 3.910584 0.000000 8 Br 3.910585 3.631853 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2[X(Al2Br2Cl4)] Deg. of freedom 10 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.000001 1.843668 0.000026 2 13 0 0.000001 -1.843668 0.000026 3 17 0 -0.000001 -2.885278 1.915625 4 17 0 0.000000 -2.885645 -1.915371 5 17 0 0.000001 2.885278 1.915625 6 17 0 0.000000 2.885645 -1.915371 7 35 0 -1.815926 0.000000 -0.000133 8 35 0 1.815926 0.000000 -0.000133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4889022 0.2715289 0.2704740 Standard basis: LANL2DZ (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted cartesian basis functions of B symmetry. There are 32 symmetry adapted basis functions of A symmetry. There are 32 symmetry adapted basis functions of B symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.7611483589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.36D-02 NBF= 32 32 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 32 32 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=3283626. 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) = -90.4623630213 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 3.7540 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3255188. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.27D+02 4.78D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.13D+01 9.99D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 9.67D-02 8.41D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 6.91D-04 5.79D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 1.79D-06 2.77D-04. 12 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 2.36D-09 9.81D-06. 5 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 3.85D-12 4.79D-07. 3 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 3.24D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 95 with 15 vectors. Isotropic polarizability for W= 0.000000 106.63 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) (B) (A) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.86294 -0.84951 -0.84024 -0.83934 -0.83924 Alpha occ. eigenvalues -- -0.83582 -0.50776 -0.49294 -0.43901 -0.43274 Alpha occ. eigenvalues -- -0.42541 -0.41379 -0.41376 -0.38889 -0.37641 Alpha occ. eigenvalues -- -0.37579 -0.36425 -0.36328 -0.36143 -0.35756 Alpha occ. eigenvalues -- -0.35621 -0.35294 -0.35067 -0.34867 Alpha virt. eigenvalues -- -0.12497 -0.11598 -0.07112 -0.01794 -0.01425 Alpha virt. eigenvalues -- -0.01059 0.00855 0.01973 0.13818 0.15257 Alpha virt. eigenvalues -- 0.15817 0.17583 0.18779 0.20137 0.43034 Alpha virt. eigenvalues -- 0.44060 0.51495 0.54413 0.55535 0.58419 Alpha virt. eigenvalues -- 0.64505 0.67790 0.68540 0.69195 0.69358 Alpha virt. eigenvalues -- 0.70615 0.71526 0.72658 0.74092 0.76351 Alpha virt. eigenvalues -- 0.77459 0.79484 3.52606 6.13357 7.15980 Alpha virt. eigenvalues -- 7.25701 8.00274 9.00187 18.16770 19.44348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.305454 -0.077365 -0.002782 -0.002781 0.308275 0.308280 2 Al -0.077365 1.305454 0.308275 0.308280 -0.002782 -0.002781 3 Cl -0.002782 0.308275 7.048345 -0.011892 0.000003 0.000000 4 Cl -0.002781 0.308280 -0.011892 7.048339 0.000000 0.000003 5 Cl 0.308275 -0.002782 0.000003 0.000000 7.048345 -0.011892 6 Cl 0.308280 -0.002781 0.000000 0.000003 -0.011892 7.048339 7 Br 0.146058 0.146057 -0.015794 -0.015793 -0.015794 -0.015793 8 Br 0.146057 0.146058 -0.015794 -0.015793 -0.015794 -0.015793 7 8 1 Al 0.146058 0.146057 2 Al 0.146057 0.146058 3 Cl -0.015794 -0.015794 4 Cl -0.015793 -0.015793 5 Cl -0.015794 -0.015794 6 Cl -0.015793 -0.015793 7 Br 7.070389 -0.051248 8 Br -0.051248 7.070389 Mulliken charges: 1 1 Al 0.868804 2 Al 0.868804 3 Cl -0.310361 4 Cl -0.310362 5 Cl -0.310361 6 Cl -0.310362 7 Br -0.248081 8 Br -0.248081 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.868804 2 Al 0.868804 3 Cl -0.310361 4 Cl -0.310362 5 Cl -0.310361 6 Cl -0.310362 7 Br -0.248081 8 Br -0.248081 APT charges: 1 1 Al 1.744716 2 Al 1.744716 3 Cl -0.531514 4 Cl -0.531518 5 Cl -0.531514 6 Cl -0.531518 7 Br -0.681684 8 Br -0.681684 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.744716 2 Al 1.744716 3 Cl -0.531514 4 Cl -0.531518 5 Cl -0.531514 6 Cl -0.531518 7 Br -0.681684 8 Br -0.681684 Electronic spatial extent (au): = 1689.4529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.0057 YY= -117.8467 ZZ= -118.6069 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.1474 YY= -4.6936 ZZ= -5.4538 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0139 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0021 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0021 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -765.1285 YYYY= -3240.7383 ZZZZ= -1259.6846 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -604.7251 XXZZ= -332.7590 YYZZ= -833.6462 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.377611483589D+02 E-N=-4.542917482562D+02 KE= 3.284717814018D+01 Symmetry A KE= 1.622311987038D+01 Symmetry B KE= 1.662405826979D+01 Exact polarizability: 82.360 0.000 130.911 0.000 0.000 106.623 Approx polarizability: 120.291 0.000 161.943 0.000 0.000 158.426 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.9397 -1.5290 -0.8556 -0.0004 0.0000 0.0004 Low frequencies --- 15.8928 52.6131 72.9783 Diagonal vibrational polarizability: 74.2589903 141.1978880 92.9406021 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 B Frequencies -- 15.8928 52.6131 72.9783 Red. masses -- 40.7562 34.9689 48.3325 Frc consts -- 0.0061 0.0570 0.1517 IR Inten -- 0.5160 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.38 0.27 0.50 0.00 0.00 0.42 0.00 0.00 4 17 0.00 -0.38 0.27 -0.50 0.00 0.00 -0.42 0.00 0.00 5 17 0.00 -0.38 0.27 -0.50 0.00 0.00 0.42 0.00 0.00 6 17 0.00 0.38 0.27 0.50 0.00 0.00 -0.42 0.00 0.00 7 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.39 8 35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.39 4 5 6 A B B Frequencies -- 79.7831 93.5176 94.3146 Red. masses -- 35.9393 32.7509 44.3169 Frc consts -- 0.1348 0.1688 0.2323 IR Inten -- 0.0000 0.0000 8.8504 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.17 0.00 0.00 0.00 0.37 -0.14 0.00 0.00 2 13 0.00 0.17 0.00 0.00 0.00 -0.37 -0.14 0.00 0.00 3 17 0.00 0.45 0.14 0.00 0.39 -0.17 0.43 0.00 0.00 4 17 0.00 0.45 -0.14 0.00 -0.39 -0.17 0.43 0.00 0.00 5 17 0.00 -0.45 0.14 0.00 0.39 0.17 0.43 0.00 0.00 6 17 0.00 -0.45 -0.14 0.00 -0.39 0.17 0.43 0.00 0.00 7 35 -0.13 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 8 35 0.13 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 7 8 9 B A A Frequencies -- 111.3015 119.2764 122.7453 Red. masses -- 40.7574 45.4093 39.5970 Frc consts -- 0.2975 0.3806 0.3515 IR Inten -- 13.4156 0.0000 11.4963 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.15 0.00 -0.34 0.00 0.00 0.00 0.00 0.34 2 13 0.00 0.15 0.00 0.34 0.00 0.00 0.00 0.00 0.34 3 17 0.00 -0.36 -0.28 -0.35 0.00 0.00 0.00 -0.35 0.18 4 17 0.00 -0.36 0.28 -0.35 0.00 0.00 0.00 0.35 0.18 5 17 0.00 -0.36 0.28 0.35 0.00 0.00 0.00 0.35 0.18 6 17 0.00 -0.36 -0.28 0.35 0.00 0.00 0.00 -0.35 0.18 7 35 0.00 0.26 0.00 0.00 -0.37 0.00 0.00 0.00 -0.27 8 35 0.00 0.26 0.00 0.00 0.37 0.00 0.00 0.00 -0.27 10 11 12 A A B Frequencies -- 149.9330 164.1478 218.6906 Red. masses -- 56.2321 31.9316 37.1463 Frc consts -- 0.7448 0.5069 1.0467 IR Inten -- 0.0000 0.0000 118.0652 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.29 0.00 0.67 0.00 0.00 0.00 0.47 0.00 2 13 0.00 -0.29 0.00 -0.67 0.00 0.00 0.00 0.47 0.00 3 17 0.00 0.13 0.25 0.01 0.00 0.00 0.00 0.11 -0.31 4 17 0.00 0.13 -0.25 0.01 0.00 0.00 0.00 0.11 0.31 5 17 0.00 -0.13 0.25 -0.01 0.00 0.00 0.00 0.11 0.31 6 17 0.00 -0.13 -0.25 -0.01 0.00 0.00 0.00 0.11 -0.31 7 35 0.51 0.00 0.00 0.00 -0.22 0.00 0.00 -0.25 0.00 8 35 -0.51 0.00 0.00 0.00 0.22 0.00 0.00 -0.25 0.00 13 14 15 A B B Frequencies -- 229.5925 304.3133 424.3138 Red. masses -- 35.9680 30.2869 30.5593 Frc consts -- 1.1171 1.6525 3.2417 IR Inten -- 0.0000 163.4002 305.2061 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.43 0.00 0.68 0.00 0.00 0.00 0.53 0.00 2 13 0.00 0.43 0.00 0.68 0.00 0.00 0.00 0.53 0.00 3 17 0.00 0.11 -0.35 -0.06 0.00 0.00 0.00 -0.16 0.28 4 17 0.00 0.11 0.35 -0.06 0.00 0.00 0.00 -0.16 -0.28 5 17 0.00 -0.11 -0.35 -0.06 0.00 0.00 0.00 -0.16 -0.28 6 17 0.00 -0.11 0.35 -0.06 0.00 0.00 0.00 -0.16 0.28 7 35 0.21 0.00 0.00 -0.17 0.00 0.00 0.00 -0.04 0.00 8 35 -0.21 0.00 0.00 -0.17 0.00 0.00 0.00 -0.04 0.00 16 17 18 A B A Frequencies -- 452.6266 563.2409 571.7742 Red. masses -- 29.8358 29.1618 29.0794 Frc consts -- 3.6014 5.4507 5.6012 IR Inten -- 0.0000 0.0000 211.7332 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 2 13 0.00 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 3 17 0.00 0.15 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 4 17 0.00 0.15 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 5 17 0.00 -0.15 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 6 17 0.00 -0.15 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 7 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 35 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 -- 3691.415626646.590896672.51247 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02346 0.01303 0.01298 Rotational constants (GHZ): 0.48890 0.27153 0.27047 Zero-point vibrational energy 22974.6 (Joules/Mol) 5.49106 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.87 75.70 105.00 114.79 134.55 (Kelvin) 135.70 160.14 171.61 176.60 215.72 236.17 314.65 330.33 437.84 610.49 651.23 810.38 822.65 Zero-point correction= 0.008751 (Hartree/Particle) Thermal correction to Energy= 0.022110 Thermal correction to Enthalpy= 0.023054 Thermal correction to Gibbs Free Energy= -0.036335 Sum of electronic and zero-point Energies= -90.453612 Sum of electronic and thermal Energies= -90.440253 Sum of electronic and thermal Enthalpies= -90.439309 Sum of electronic and thermal Free Energies= -90.498698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.874 37.603 124.995 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.082 Vibrational 12.097 31.642 49.447 Vibration 1 0.593 1.986 7.091 Vibration 2 0.596 1.977 4.717 Vibration 3 0.599 1.967 4.071 Vibration 4 0.600 1.963 3.896 Vibration 5 0.603 1.954 3.585 Vibration 6 0.603 1.953 3.569 Vibration 7 0.607 1.940 3.246 Vibration 8 0.609 1.933 3.112 Vibration 9 0.610 1.930 3.057 Vibration 10 0.618 1.903 2.673 Vibration 11 0.623 1.886 2.501 Vibration 12 0.646 1.813 1.970 Vibration 13 0.652 1.796 1.882 Vibration 14 0.695 1.666 1.393 Vibration 15 0.786 1.417 0.877 Vibration 16 0.811 1.355 0.788 Vibration 17 0.919 1.111 0.517 Vibration 18 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.516444D+17 16.713024 38.483159 Total V=0 0.547012D+21 20.737997 47.751003 Vib (Bot) 0.869959D+02 1.939499 4.465861 Vib (Bot) 1 0.130357D+02 1.115134 2.567691 Vib (Bot) 2 0.392810D+01 0.594182 1.368155 Vib (Bot) 3 0.282492D+01 0.451006 1.038481 Vib (Bot) 4 0.258138D+01 0.411852 0.948324 Vib (Bot) 5 0.219720D+01 0.341869 0.787183 Vib (Bot) 6 0.217832D+01 0.338121 0.778552 Vib (Bot) 7 0.183964D+01 0.264733 0.609571 Vib (Bot) 8 0.171360D+01 0.233909 0.538594 Vib (Bot) 9 0.166382D+01 0.221107 0.509117 Vib (Bot) 10 0.135242D+01 0.131113 0.301898 Vib (Bot) 11 0.123002D+01 0.089911 0.207028 Vib (Bot) 12 0.904987D+00 -0.043358 -0.099835 Vib (Bot) 13 0.858014D+00 -0.066506 -0.153135 Vib (Bot) 14 0.623412D+00 -0.205225 -0.472547 Vib (Bot) 15 0.412452D+00 -0.384627 -0.885636 Vib (Bot) 16 0.378063D+00 -0.422436 -0.972695 Vib (Bot) 17 0.275071D+00 -0.560554 -1.290724 Vib (Bot) 18 0.268700D+00 -0.570733 -1.314161 Vib (V=0) 0.921451D+06 5.964472 13.733705 Vib (V=0) 1 0.135453D+02 1.131788 2.606038 Vib (V=0) 2 0.445979D+01 0.649315 1.495102 Vib (V=0) 3 0.336883D+01 0.527479 1.214565 Vib (V=0) 4 0.312936D+01 0.495455 1.140828 Vib (V=0) 5 0.275337D+01 0.439865 1.012826 Vib (V=0) 6 0.273496D+01 0.436951 1.006118 Vib (V=0) 7 0.240638D+01 0.381364 0.878123 Vib (V=0) 8 0.228505D+01 0.358896 0.826389 Vib (V=0) 9 0.223733D+01 0.349729 0.805281 Vib (V=0) 10 0.194189D+01 0.288225 0.663662 Vib (V=0) 11 0.182776D+01 0.261919 0.603090 Vib (V=0) 12 0.153392D+01 0.185804 0.427830 Vib (V=0) 13 0.149307D+01 0.174080 0.400834 Vib (V=0) 14 0.129915D+01 0.113660 0.261711 Vib (V=0) 15 0.114816D+01 0.060004 0.138164 Vib (V=0) 16 0.112684D+01 0.051863 0.119419 Vib (V=0) 17 0.107067D+01 0.029656 0.068285 Vib (V=0) 18 0.106763D+01 0.028419 0.065438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.229011D+07 6.359857 14.644112 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004524 -0.000000081 0.000000051 2 13 0.000004524 -0.000000081 -0.000000051 3 17 -0.000001471 0.000002469 0.000000017 4 17 -0.000001374 -0.000002693 0.000000010 5 17 0.000001471 0.000002469 -0.000000017 6 17 0.000001374 -0.000002693 -0.000000010 7 35 -0.000000010 0.000000306 0.000003147 8 35 0.000000010 0.000000306 -0.000003147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004524 RMS 0.000001997 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 --- 0.00041 0.00366 0.00861 0.01081 0.01145 Eigenvalues --- 0.01582 0.01933 0.02068 0.02638 0.04176 Eigenvalues --- 0.04860 0.08206 0.09651 0.12304 0.21029 Eigenvalues --- 0.23784 0.35197 0.35730 Angle between quadratic step and forces= 84.62 degrees. ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-20 for atom 8. TrRot= 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.48403 0.00000 0.00000 -0.00001 -0.00001 3.48402 Y1 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.48403 0.00000 0.00000 0.00001 0.00001 -3.48402 Y2 0.00005 0.00000 0.00000 0.00002 0.00002 0.00007 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -5.45239 0.00000 0.00000 -0.00036 -0.00036 -5.45275 Y3 3.62001 0.00000 0.00000 -0.00016 -0.00016 3.61985 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -5.45308 0.00000 0.00000 0.00033 0.00033 -5.45275 Y4 -3.61953 0.00000 0.00000 -0.00018 -0.00018 -3.61971 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 5.45239 0.00000 0.00000 0.00036 0.00036 5.45275 Y5 3.62001 0.00000 0.00000 -0.00016 -0.00016 3.61985 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 5.45308 0.00000 0.00000 -0.00033 -0.00033 5.45275 Y6 -3.61953 0.00000 0.00000 -0.00018 -0.00018 -3.61971 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -0.00025 0.00000 0.00000 0.00032 0.00032 0.00007 Z7 -3.43160 0.00000 0.00000 0.00003 0.00003 -3.43157 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 -0.00025 0.00000 0.00000 0.00032 0.00032 0.00007 Z8 3.43160 0.00000 0.00000 -0.00003 -0.00003 3.43157 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-4.126388D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|QL811|04- Mar-2014|0||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine||Al2c l4br2 frequency||0,1|Al,1.843668,0.000026,-0.000001|Al,-1.843668,0.000 026,0.000001061|Cl,-2.885278,1.915625,-0.000001|Cl,-2.885645,-1.915371 ,0.|Cl,2.885278,1.915625,0.000001061|Cl,2.885645,-1.915371,0.000000061 |Br,0.,-0.000133,-1.815926|Br,0.,-0.000133,1.815926061||Version=EM64W- G09RevD.01|State=1-A|HF=-90.462363|RMSD=2.171e-009|RMSF=1.997e-006|Zer oPoint=0.0087506|Thermal=0.0221097|Dipole=0.,-0.0001288,0.|DipoleDeriv =2.247201,0.0000191,-0.0000001,0.0000603,1.5686282,0.,-0.0000003,0.,1. 4183201,2.247201,-0.0000191,-0.0000001,-0.0000603,1.5686282,0.,-0.0000 003,0.,1.4183201,-0.5971055,0.0971629,0.,0.2033903,-0.6137891,0.,-0.00 00002,0.0000002,-0.3836487,-0.5971595,-0.0971841,0.,-0.2033897,-0.6137 492,0.,-0.0000001,-0.0000001,-0.3836457,-0.5971055,-0.0971628,0.,-0.20 33903,-0.6137891,0.,-0.0000002,-0.0000002,-0.3836487,-0.5971595,0.0971 841,0.,0.2033897,-0.6137492,0.,0.,0.0000001,-0.3836457,-1.0529359,0.,0 .0000002,0.,-0.3410899,-0.00003,0.0000005,-0.0000272,-0.6510258,-1.052 9359,0.,0.0000001,0.,-0.3410899,0.00003,0.0000005,0.0000272,-0.6510258 |Polar=130.9114548,0.,106.6234991,0.0000406,0.,82.3600766|PG=C02 [X(Al 2Br2Cl4)]|NImag=0||0.12470469,-0.00001164,0.22544805,0.00000022,0.0000 0005,0.05046561,-0.01687272,-0.00000051,0.,0.12470469,0.00000051,0.005 50219,0.,0.00001164,0.22544805,0.,0.,0.02744219,0.00000022,-0.00000005 ,0.05046561,0.00214804,-0.00019081,0.,-0.03546011,0.05471218,-0.000000 06,0.03904637,-0.00153568,-0.00115257,0.,0.05085784,-0.10787667,0.0000 0011,-0.05701035,0.11254413,0.,0.,-0.00369586,-0.00000006,0.00000011,- 0.00679501,0.00000006,-0.00000011,0.00588559,0.00214814,0.00019086,0., -0.03548059,-0.05472651,-0.00000003,0.00092997,0.00325880,0.,0.0390682 6,0.00153531,-0.00115199,0.,-0.05087242,-0.10785732,-0.00000005,-0.003 25971,-0.00371832,0.,0.05702479,0.11252311,0.,0.,-0.00369595,-0.000000 03,-0.00000006,-0.00679501,0.,0.,0.00228192,0.00000003,0.00000005,0.00 588530,-0.03546011,-0.05471218,-0.00000006,0.00214804,0.00019081,0.,-0 .00045119,0.00026236,0.,-0.00040518,-0.00034977,0.,0.03904637,-0.05085 784,-0.10787667,-0.00000011,0.00153568,-0.00115257,0.,-0.00026236,0.00 057767,0.,-0.00034989,-0.00001535,0.,0.05701035,0.11254413,-0.00000006 ,-0.00000011,-0.00679501,0.,0.,-0.00369586,0.,0.,0.00050533,0.,0.,0.00 056501,0.00000006,0.00000011,0.00588559,-0.03548059,0.05472651,-0.0000 0003,0.00214814,-0.00019086,0.,-0.00040518,0.00034989,0.,-0.00045125,- 0.00026241,0.,0.00092997,-0.00325880,0.,0.03906826,0.05087242,-0.10785 732,0.00000005,-0.00153531,-0.00115199,0.,0.00034977,-0.00001535,0.,0. 00026241,0.00057742,0.,0.00325971,-0.00371832,0.,-0.05702479,0.1125231 1,-0.00000003,0.00000006,-0.00679501,0.,0.,-0.00369595,0.,0.,0.0005650 1,0.,0.,0.00050535,0.,0.,0.00228192,0.00000003,-0.00000005,0.00588530, -0.02059381,-0.00000112,-0.00676315,-0.02059364,0.00000112,0.00676301, -0.00290396,0.00190858,0.00406906,-0.00290468,-0.00190790,0.00406923,- 0.00290395,-0.00190856,-0.00406906,-0.00290468,0.00190789,-0.00406924, 0.04620002,-0.00000154,-0.00645584,-0.00000195,0.00000154,-0.00645583, -0.00000195,0.00283064,-0.00017944,-0.00187322,-0.00283023,-0.00017877 ,0.00187272,-0.00283064,-0.00017944,-0.00187322,0.00283023,-0.00017877 ,0.00187272,0.,0.01076241,-0.01750148,-0.00000195,-0.02846304,0.017501 34,-0.00000195,-0.02846292,0.00126432,0.00026653,0.00062651,0.00126401 ,-0.00026685,0.00062669,-0.00126432,0.00026653,0.00062651,-0.00126401, -0.00026686,0.00062669,0.00000013,0.00000473,0.06993920,-0.02059364,-0 .00000112,0.00676301,-0.02059381,0.00000112,-0.00676315,-0.00290395,0. 00190856,-0.00406906,-0.00290468,-0.00190789,-0.00406924,-0.00290396,- 0.00190858,0.00406906,-0.00290468,0.00190790,0.00406923,0.00660468,0., 0.,0.04620002,-0.00000154,-0.00645583,0.00000195,0.00000154,-0.0064558 4,0.00000195,0.00283064,-0.00017944,0.00187322,-0.00283023,-0.00017877 ,-0.00187272,-0.00283064,-0.00017944,0.00187322,0.00283023,-0.00017877 ,-0.00187272,0.,0.00286567,-0.00000018,0.,0.01076241,0.01750134,0.0000 0195,-0.02846292,-0.01750148,0.00000195,-0.02846304,-0.00126432,-0.000 26653,0.00062651,-0.00126401,0.00026686,0.00062669,0.00126432,-0.00026 653,0.00062651,0.00126401,0.00026685,0.00062669,0.,0.00000018,-0.01551 964,0.00000013,-0.00000473,0.06993920||0.00000452,0.00000008,-0.000000 05,-0.00000452,0.00000008,0.00000005,0.00000147,-0.00000247,-0.0000000 2,0.00000137,0.00000269,0.,-0.00000147,-0.00000247,0.00000002,-0.00000 137,0.00000269,0.,0.00000001,-0.00000031,-0.00000315,-0.00000001,-0.00 000031,0.00000315|||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 17:13:52 2014.