Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3012. 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\Frequency\QLO ISOMER31FREQ.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; ------------------ isomer 3 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.14517 0. -0.00003 Al 2.4133 0.00001 0.00002 Cl 0.65391 0.00003 -1.64262 Cl 0.65394 0.00003 1.64262 Br -2.22811 -2.07275 0.00001 Br -2.22817 2.07272 0.00001 Cl 3.44852 -1.91484 -0.00001 Cl 3.44856 1.91484 -0.00001 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 -1.145167 0.000002 -0.000026 2 13 0 2.413301 0.000011 0.000022 3 17 0 0.653911 0.000025 -1.642618 4 17 0 0.653943 0.000025 1.642617 5 35 0 -2.228106 -2.072752 0.000006 6 35 0 -2.228167 2.072723 0.000006 7 17 0 3.448519 -1.914839 -0.000009 8 17 0 3.448559 1.914839 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.558468 0.000000 3 Cl 2.436142 2.407015 0.000000 4 Cl 2.436200 2.406961 3.285235 0.000000 5 Br 2.338603 5.083208 3.911603 3.911621 0.000000 6 Br 2.338602 5.083243 3.911606 3.911624 4.145475 7 Cl 4.976803 2.176770 3.764931 3.764914 5.678821 8 Cl 4.976838 2.176769 3.764935 3.764919 6.937248 6 7 8 6 Br 0.000000 7 Cl 6.937248 0.000000 8 Cl 5.678921 3.829678 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 -1.145167 -0.000002 0.000026 2 13 0 2.413301 -0.000011 -0.000022 3 17 0 0.653911 -0.000025 1.642618 4 17 0 0.653943 -0.000025 -1.642617 5 35 0 -2.228106 2.072752 -0.000006 6 35 0 -2.228167 -2.072723 -0.000006 7 17 0 3.448519 1.914839 0.000009 8 17 0 3.448559 -1.914839 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4499281 0.2497170 0.1824710 Standard basis: LANL2DZ (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8375261988 Hartrees. 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= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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. Keep R1 ints in memory in canonical form, NReq=3084144. 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) = -90.4730018826 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 3.7538 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. 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 canonical form, NReq=3052305. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.56D-15 3.70D-09 XBig12= 1.46D+02 6.29D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.56D-15 3.70D-09 XBig12= 1.29D+01 8.80D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 6.74D-02 6.76D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.77D-04 3.32D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.19D-07 1.53D-04. 15 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.50D-10 3.02D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 1.21D-13 7.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 138 with 27 vectors. Isotropic polarizability for W= 0.000000 102.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90663 -0.88174 -0.84746 -0.83865 -0.80219 Alpha occ. eigenvalues -- -0.79385 -0.52167 -0.49898 -0.46339 -0.43800 Alpha occ. eigenvalues -- -0.43500 -0.41620 -0.40578 -0.40313 -0.39937 Alpha occ. eigenvalues -- -0.38148 -0.36554 -0.36368 -0.35391 -0.35082 Alpha occ. eigenvalues -- -0.34220 -0.34113 -0.33160 -0.32833 Alpha virt. eigenvalues -- -0.12148 -0.09581 -0.07091 -0.01750 -0.01161 Alpha virt. eigenvalues -- -0.00074 0.01412 0.02878 0.14407 0.14939 Alpha virt. eigenvalues -- 0.15757 0.16290 0.18920 0.19819 0.46518 Alpha virt. eigenvalues -- 0.47096 0.49334 0.53602 0.55645 0.56604 Alpha virt. eigenvalues -- 0.60126 0.60186 0.68907 0.69440 0.69566 Alpha virt. eigenvalues -- 0.70694 0.70771 0.75047 0.76359 0.76687 Alpha virt. eigenvalues -- 0.78062 0.82250 3.53893 6.15149 6.74659 Alpha virt. eigenvalues -- 7.48590 7.68911 9.91905 18.79108 18.96035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.310560 -0.067945 0.112325 0.112316 0.349988 0.349988 2 Al -0.067945 1.219648 0.130983 0.130993 -0.003510 -0.003510 3 Cl 0.112325 0.130983 7.206005 -0.043792 -0.015093 -0.015093 4 Cl 0.112316 0.130993 -0.043792 7.206003 -0.015092 -0.015092 5 Br 0.349988 -0.003510 -0.015093 -0.015092 6.937845 -0.016075 6 Br 0.349988 -0.003510 -0.015093 -0.015092 -0.016075 6.937844 7 Cl -0.002955 0.316194 -0.013008 -0.013009 0.000005 0.000000 8 Cl -0.002955 0.316194 -0.013008 -0.013008 0.000000 0.000005 7 8 1 Al -0.002955 -0.002955 2 Al 0.316194 0.316194 3 Cl -0.013008 -0.013008 4 Cl -0.013009 -0.013008 5 Br 0.000005 0.000000 6 Br 0.000000 0.000005 7 Cl 7.037247 -0.012043 8 Cl -0.012043 7.037246 Mulliken charges: 1 1 Al 0.838678 2 Al 0.960953 3 Cl -0.349320 4 Cl -0.349319 5 Br -0.238066 6 Br -0.238066 7 Cl -0.312430 8 Cl -0.312430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.838678 2 Al 0.960953 3 Cl -0.349320 4 Cl -0.349319 5 Br -0.238066 6 Br -0.238066 7 Cl -0.312430 8 Cl -0.312430 APT charges: 1 1 Al 1.734825 2 Al 1.783917 3 Cl -0.768955 4 Cl -0.768954 5 Br -0.465756 6 Br -0.465756 7 Cl -0.524660 8 Cl -0.524660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.734825 2 Al 1.783917 3 Cl -0.768955 4 Cl -0.768954 5 Br -0.465756 6 Br -0.465756 7 Cl -0.524660 8 Cl -0.524660 Electronic spatial extent (au): = 1723.0989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8934 Y= 0.0000 Z= 0.0000 Tot= 0.8934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8956 YY= -115.7706 ZZ= -104.9390 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0272 YY= -3.9022 ZZ= 6.9294 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -165.6185 YYY= 0.0007 ZZZ= -0.0003 XYY= -62.2460 XXY= 0.0008 XXZ= -0.0008 XZZ= -45.1091 YZZ= 0.0004 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3562.3970 YYYY= -1494.3818 ZZZZ= -554.7196 XXXY= 0.0039 XXXZ= -0.0028 YYYX= 0.0023 YYYZ= 0.0000 ZZZX= 0.0005 ZZZY= 0.0000 XXYY= -906.2583 XXZZ= -627.8071 YYZZ= -340.1145 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= 0.0007 N-N= 1.398375261988D+02 E-N=-4.584245643171D+02 KE= 3.285417115822D+01 Exact polarizability: 120.022 0.000 124.762 0.001 0.000 63.662 Approx polarizability: 139.313 0.000 186.590 0.001 0.000 86.873 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -0.0003 0.0000 0.0003 1.1728 1.2355 2.4849 Low frequencies --- 18.2819 42.1474 64.3213 Diagonal vibrational polarizability: 138.6205548 66.7651862 60.6382845 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 -- 18.2818 42.1474 64.3213 Red. masses -- 43.6419 43.5474 50.7258 Frc consts -- 0.0086 0.0456 0.1236 IR Inten -- 0.2962 0.0000 0.6066 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.12 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 2 13 0.00 0.03 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 3 17 0.00 -0.33 0.00 0.00 0.18 0.00 -0.20 0.00 0.07 4 17 0.00 -0.33 0.00 0.00 -0.18 0.00 -0.20 0.00 -0.07 5 35 0.31 0.04 0.00 0.00 0.00 0.31 0.36 0.24 0.00 6 35 -0.31 0.04 0.00 0.00 0.00 -0.31 0.36 -0.24 0.00 7 17 -0.46 0.27 0.00 0.00 0.00 -0.61 -0.46 0.08 0.00 8 17 0.46 0.27 0.00 0.00 0.00 0.61 -0.46 -0.08 0.00 4 5 6 A A A Frequencies -- 82.8199 95.6296 98.5915 Red. masses -- 43.6463 35.8179 35.9908 Frc consts -- 0.1764 0.1930 0.2061 IR Inten -- 0.1066 0.0000 10.0073 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.50 2 13 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.19 3 17 0.00 -0.21 0.00 0.00 0.63 0.00 0.13 0.00 0.47 4 17 0.00 -0.21 0.00 0.00 -0.63 0.00 -0.13 0.00 0.47 5 35 -0.30 0.19 0.00 0.00 0.00 0.10 0.00 0.00 -0.19 6 35 0.30 0.19 0.00 0.00 0.00 -0.10 0.00 0.00 -0.19 7 17 -0.42 -0.18 0.00 0.00 0.00 0.30 0.00 0.00 -0.29 8 17 0.42 -0.18 0.00 0.00 0.00 -0.30 0.00 0.00 -0.29 7 8 9 A A A Frequencies -- 107.3531 139.8009 149.5113 Red. masses -- 39.5553 30.5675 35.6875 Frc consts -- 0.2686 0.3520 0.4700 IR Inten -- 17.0235 1.6732 15.4641 Atom AN X Y Z X Y Z X Y Z 1 13 0.37 0.00 0.00 0.00 0.00 -0.52 0.00 -0.08 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.58 0.00 -0.32 0.00 3 17 0.26 0.00 0.07 -0.31 0.00 0.10 0.00 0.52 0.00 4 17 0.26 0.00 -0.07 0.31 0.00 0.10 0.00 0.52 0.00 5 35 -0.01 -0.26 0.00 0.00 0.00 0.07 0.11 -0.08 0.00 6 35 -0.01 0.26 0.00 0.00 0.00 0.07 -0.11 -0.08 0.00 7 17 -0.43 0.31 0.00 0.00 0.00 -0.29 -0.34 -0.18 0.00 8 17 -0.43 -0.31 0.00 0.00 0.00 -0.29 0.34 -0.18 0.00 10 11 12 A A A Frequencies -- 172.7732 220.1313 241.0002 Red. masses -- 42.3762 31.7595 38.1390 Frc consts -- 0.7453 0.9068 1.3051 IR Inten -- 1.1650 0.6409 21.2068 Atom AN X Y Z X Y Z X Y Z 1 13 -0.22 0.00 0.00 0.00 0.00 -0.49 0.16 0.00 0.00 2 13 0.48 0.00 0.00 0.00 0.00 0.40 -0.28 0.00 0.00 3 17 0.25 0.00 -0.24 0.54 0.00 0.01 0.38 0.00 0.46 4 17 0.25 0.00 0.24 -0.54 0.00 0.01 0.38 0.00 -0.46 5 35 -0.13 0.30 0.00 0.00 0.00 -0.02 -0.12 0.18 0.00 6 35 -0.13 -0.30 0.00 0.00 0.00 -0.02 -0.12 -0.18 0.00 7 17 -0.05 0.36 0.00 0.00 0.00 0.06 -0.07 -0.22 0.00 8 17 -0.05 -0.36 0.00 0.00 0.00 0.06 -0.07 0.22 0.00 13 14 15 A A A Frequencies -- 289.2443 347.3827 381.7387 Red. masses -- 34.3656 29.3097 30.0988 Frc consts -- 1.6940 2.0839 2.5842 IR Inten -- 48.8582 135.7488 305.9140 Atom AN X Y Z X Y Z X Y Z 1 13 0.12 0.00 0.00 0.00 0.00 0.55 0.88 0.00 0.00 2 13 0.27 0.00 0.00 0.00 0.00 0.64 0.18 0.00 0.00 3 17 -0.30 0.00 0.45 0.02 0.00 -0.38 -0.18 0.00 -0.14 4 17 -0.30 0.00 -0.45 -0.02 0.00 -0.38 -0.18 0.00 0.14 5 35 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.07 0.12 0.00 6 35 -0.02 -0.03 0.00 0.00 0.00 -0.02 -0.07 -0.12 0.00 7 17 0.19 0.35 0.00 0.00 0.00 -0.05 -0.07 -0.14 0.00 8 17 0.19 -0.35 0.00 0.00 0.00 -0.05 -0.07 0.14 0.00 16 17 18 A A A Frequencies -- 465.2701 474.7642 574.5471 Red. masses -- 29.4370 30.1931 29.0706 Frc consts -- 3.7545 4.0097 5.6540 IR Inten -- 95.2254 110.1242 131.6728 Atom AN X Y Z X Y Z X Y Z 1 13 -0.27 0.00 0.00 0.00 0.97 0.00 0.00 0.06 0.00 2 13 0.79 0.00 0.00 0.00 -0.05 0.00 0.00 0.86 0.00 3 17 -0.06 0.00 0.13 0.00 -0.03 0.00 0.00 -0.02 0.00 4 17 -0.06 0.00 -0.13 0.00 -0.03 0.00 0.00 -0.02 0.00 5 35 0.02 -0.03 0.00 0.08 -0.16 0.00 0.00 -0.01 0.00 6 35 0.02 0.03 0.00 -0.08 -0.16 0.00 0.00 -0.01 0.00 7 17 -0.18 -0.31 0.00 0.02 0.03 0.00 -0.17 -0.32 0.00 8 17 -0.18 0.31 0.00 -0.02 0.03 0.00 0.17 -0.32 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 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 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 -- 4011.176807227.145459890.56398 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02159 0.01198 0.00876 Rotational constants (GHZ): 0.44993 0.24972 0.18247 Zero-point vibrational energy 23717.8 (Joules/Mol) 5.66869 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.30 60.64 92.54 119.16 137.59 (Kelvin) 141.85 154.46 201.14 215.11 248.58 316.72 346.75 416.16 499.81 549.24 669.42 683.08 826.64 Zero-point correction= 0.009034 (Hartree/Particle) Thermal correction to Energy= 0.022129 Thermal correction to Enthalpy= 0.023073 Thermal correction to Gibbs Free Energy= -0.036431 Sum of electronic and zero-point Energies= -90.463968 Sum of electronic and thermal Energies= -90.450873 Sum of electronic and thermal Enthalpies= -90.449929 Sum of electronic and thermal Free Energies= -90.509433 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.886 37.490 125.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.016 Vibrational 12.109 31.528 47.754 Vibration 1 0.593 1.986 6.813 Vibration 2 0.595 1.980 5.156 Vibration 3 0.597 1.971 4.320 Vibration 4 0.600 1.961 3.823 Vibration 5 0.603 1.952 3.541 Vibration 6 0.604 1.950 3.482 Vibration 7 0.606 1.943 3.316 Vibration 8 0.615 1.914 2.807 Vibration 9 0.618 1.903 2.678 Vibration 10 0.626 1.876 2.405 Vibration 11 0.647 1.810 1.958 Vibration 12 0.658 1.778 1.795 Vibration 13 0.686 1.694 1.478 Vibration 14 0.725 1.581 1.178 Vibration 15 0.751 1.509 1.032 Vibration 16 0.823 1.327 0.751 Vibration 17 0.831 1.306 0.724 Vibration 18 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.571494D+17 16.757012 38.584446 Total V=0 0.816936D+21 20.912188 48.152092 Vib (Bot) 0.363721D+02 1.560768 3.593801 Vib (Bot) 1 0.113314D+02 1.054283 2.427576 Vib (Bot) 2 0.490821D+01 0.690923 1.590909 Vib (Bot) 3 0.320882D+01 0.506345 1.165903 Vib (Bot) 4 0.248554D+01 0.395421 0.910490 Vib (Bot) 5 0.214784D+01 0.332003 0.764464 Vib (Bot) 6 0.208216D+01 0.318514 0.733406 Vib (Bot) 7 0.190889D+01 0.280782 0.646524 Vib (Bot) 8 0.145454D+01 0.162727 0.374693 Vib (Bot) 9 0.135640D+01 0.132389 0.304836 Vib (Bot) 10 0.116536D+01 0.066459 0.153027 Vib (Bot) 11 0.898522D+00 -0.046471 -0.107004 Vib (Bot) 12 0.813242D+00 -0.089780 -0.206727 Vib (Bot) 13 0.661420D+00 -0.179523 -0.413366 Vib (Bot) 14 0.532013D+00 -0.274078 -0.631087 Vib (Bot) 15 0.473061D+00 -0.325083 -0.748532 Vib (Bot) 16 0.363971D+00 -0.438933 -1.010682 Vib (Bot) 17 0.353851D+00 -0.451180 -1.038879 Vib (Bot) 18 0.266668D+00 -0.574029 -1.321750 Vib (V=0) 0.519929D+06 5.715944 13.161447 Vib (V=0) 1 0.118424D+02 1.073440 2.471687 Vib (V=0) 2 0.543361D+01 0.735088 1.692604 Vib (V=0) 3 0.374754D+01 0.573746 1.321100 Vib (V=0) 4 0.303533D+01 0.482206 1.110321 Vib (V=0) 5 0.270527D+01 0.432211 0.995203 Vib (V=0) 6 0.264135D+01 0.421826 0.971291 Vib (V=0) 7 0.247329D+01 0.393275 0.905549 Vib (V=0) 8 0.203808D+01 0.309222 0.712010 Vib (V=0) 9 0.194562D+01 0.289059 0.665583 Vib (V=0) 10 0.176809D+01 0.247505 0.569901 Vib (V=0) 11 0.152827D+01 0.184201 0.424137 Vib (V=0) 12 0.145465D+01 0.162759 0.374767 Vib (V=0) 13 0.132914D+01 0.123571 0.284534 Vib (V=0) 14 0.123009D+01 0.089938 0.207091 Vib (V=0) 15 0.118832D+01 0.074934 0.172542 Vib (V=0) 16 0.111845D+01 0.048615 0.111940 Vib (V=0) 17 0.111254D+01 0.046317 0.106650 Vib (V=0) 18 0.106667D+01 0.028029 0.064539 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.606145D+07 6.782576 15.617459 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000095 -0.000000118 0.000001859 2 13 -0.000000425 -0.000000004 -0.000002008 3 17 0.000001986 -0.000000025 -0.000000244 4 17 -0.000002112 -0.000000025 0.000000389 5 35 -0.000000086 -0.000000151 -0.000000012 6 35 -0.000000097 0.000000296 -0.000000012 7 17 0.000000348 -0.000000659 0.000000014 8 17 0.000000290 0.000000686 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002112 RMS 0.000000855 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 --- 0.00060 0.00333 0.00878 0.01207 0.01282 Eigenvalues --- 0.01462 0.01782 0.02286 0.03172 0.04726 Eigenvalues --- 0.05948 0.09398 0.11079 0.13340 0.19121 Eigenvalues --- 0.24733 0.29865 0.36270 Angle between quadratic step and forces= 58.07 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.16405 0.00000 0.00000 0.00000 0.00000 -2.16405 Y1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 Z1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 X2 4.56048 0.00000 0.00000 0.00000 0.00000 4.56048 Y2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Z2 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 X3 1.23571 0.00000 0.00000 0.00002 0.00003 1.23574 Y3 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 Z3 -3.10410 0.00000 0.00000 0.00000 -0.00001 -3.10410 X4 1.23577 0.00000 0.00000 -0.00002 -0.00003 1.23575 Y4 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 Z4 3.10410 0.00000 0.00000 0.00000 0.00000 3.10410 X5 -4.21051 0.00000 0.00000 -0.00005 -0.00005 -4.21056 Y5 -3.91693 0.00000 0.00000 0.00002 0.00002 -3.91692 Z5 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 X6 -4.21063 0.00000 0.00000 0.00005 0.00005 -4.21058 Y6 3.91688 0.00000 0.00000 0.00002 0.00002 3.91690 Z6 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 X7 6.51676 0.00000 0.00000 0.00005 0.00005 6.51680 Y7 -3.61852 0.00000 0.00000 0.00002 0.00002 -3.61850 Z7 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 X8 6.51683 0.00000 0.00000 -0.00005 -0.00005 6.51678 Y8 3.61852 0.00000 0.00000 0.00003 0.00003 3.61855 Z8 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000051 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.594396D-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||isom er 3 frequency||0,1|Al,-1.145167,0.000002,-0.000026|Al,2.413301,0.0000 11,0.000022|Cl,0.653911,0.000025,-1.642618|Cl,0.653943,0.000025,1.6426 17|Br,-2.228106,-2.072752,0.000006|Br,-2.228167,2.072723,0.000006|Cl,3 .448519,-1.914839,-0.000009|Cl,3.448559,1.914839,-0.000009||Version=EM 64W-G09RevD.01|State=1-A|HF=-90.4730019|RMSD=2.435e-009|RMSF=8.550e-00 7|ZeroPoint=0.0090336|Thermal=0.0221288|Dipole=-0.3514786,0.0000128,0. 0000024|DipoleDeriv=2.2209975,-0.0000005,0.0000016,0.0000047,1.7799018 ,0.,0.0000021,0.,1.2035752,2.3522679,0.0000025,0.0000041,-0.0000044,1. 658237,0.,0.0000046,0.,1.3412463,-1.2333687,-0.0000027,0.0303195,-0.00 00023,-0.4643039,0.0000031,0.0199696,0.000003,-0.6091926,-1.2333669,-0 .0000027,-0.0303317,-0.0000023,-0.4643027,-0.0000031,-0.0199876,-0.000 003,-0.6091933,-0.4712865,-0.117422,0.0000018,-0.1945756,-0.6417819,0. 0000019,0.0000029,0.0000031,-0.2842001,-0.4712949,0.1174291,0.0000018, 0.1945804,-0.6417749,-0.0000019,0.0000029,-0.0000031,-0.2841996,-0.581 9721,0.081503,0.0000015,0.174681,-0.612989,-0.0000006,0.0000027,-0.000 002,-0.3790182,-0.5819764,-0.0815067,0.0000015,-0.1746816,-0.6129864,0 .0000006,0.0000027,0.000002,-0.3790178|Polar=120.0224827,-0.0001425,12 4.7622007,-0.0005868,0.,63.6624892|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.12 270788,-0.00000153,0.19367969,-0.00000777,0.,0.05083250,-0.02404423,-0 .00000018,0.,0.14462913,0.00000003,0.00735058,0.,0.00000133,0.23300252 ,-0.00000006,0.,0.02690415,-0.00000857,0.,0.05970153,-0.02430693,-0.00 000019,0.00846264,-0.02689435,0.00000013,-0.00997761,0.05588652,-0.000 00028,-0.00830730,0.00000028,0.00000023,-0.00881483,0.00000027,0.00000 007,0.01349535,0.02015744,0.00000030,-0.02951519,-0.02320708,0.0000002 3,-0.03305614,0.00290743,-0.00000065,0.07991599,-0.02429936,-0.0000001 9,-0.00845628,-0.02690205,0.00000013,0.00998431,0.00798737,0.00000001, 0.00028475,0.05588657,-0.00000028,-0.00830746,-0.00000028,0.00000023,- 0.00881462,-0.00000027,0.00000001,0.00393131,0.00000003,0.00000007,0.0 1349531,-0.02015085,-0.00000030,-0.02951003,0.02321398,-0.00000023,-0. 03306171,-0.00028556,-0.00000003,-0.01999057,-0.00292031,0.00000065,0. 07991640,-0.02766349,-0.04322369,0.00000072,0.00238766,0.00005108,0.,- 0.00312820,-0.00302928,0.00118569,-0.00312821,-0.00302906,-0.00118564, 0.03172932,-0.04197356,-0.09082754,0.00000144,0.00192821,-0.00147433,0 .,-0.00196987,-0.00014942,-0.00024927,-0.00197000,-0.00014937,0.000249 13,0.04693952,0.09536703,0.00000065,0.00000127,-0.00604618,-0.00000003 ,0.00000002,-0.00294085,0.00376817,0.00189040,0.00058177,-0.00376801,- 0.00189025,0.00058175,-0.00000082,-0.00000137,0.00504604,-0.02766609,0 .04322576,0.00000072,0.00238771,-0.00005107,0.,-0.00312831,0.00302921, 0.00118564,-0.00312833,0.00302898,-0.00118559,0.00060741,-0.00237004,0 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0.,0.00040996,-0.00000106,0.00000173,0.00594733,0.00263612,0.00030456, 0.,-0.03578307,-0.05452251,0.00000096,-0.00320808,-0.00320982,-0.00125 690,-0.00320802,-0.00321006,0.00125696,-0.00039646,-0.00037435,0.,-0.0 0040803,0.00020991,0.,0.00087724,0.00318727,0.00000005,0.03949031,0.00 188841,-0.00138125,-0.00000001,-0.05178988,-0.10988650,0.00000180,-0.0 0200741,-0.00000286,0.00043415,-0.00200726,-0.00000292,-0.00043430,-0. 00029510,0.00005030,0.,-0.00021639,0.00057306,0.,-0.00318737,-0.003878 74,0.00000009,0.05761500,0.11452892,-0.00000003,0.00000001,-0.00330955 ,0.00000088,0.00000164,-0.00730306,-0.00432164,-0.00204469,0.00074119, 0.00432180,0.00204486,0.00074120,0.,0.,0.00040996,0.,0.,0.00037127,0.0 0000005,-0.00000009,0.00240170,-0.00000106,-0.00000173,0.00594729||-0. 00000010,0.00000012,-0.00000186,0.00000042,0.,0.00000201,-0.00000199,0 .00000003,0.00000024,0.00000211,0.00000003,-0.00000039,0.00000009,0.00 000015,0.00000001,0.00000010,-0.00000030,0.00000001,-0.00000035,0.0000 0066,-0.00000001,-0.00000029,-0.00000069,-0.00000001|||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 17:48:34 2014.