Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4568. 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 ISOMER2FREQ.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 2 frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 2.13187 -0.24109 -0.24638 Al -1.40251 0.53994 -0.1919 Br 0.42124 0.21953 1.63265 Cl 0.33004 0.06153 -1.81992 Cl -1.94079 2.65055 -0.31722 Cl 3.54798 1.40636 -0.40677 Cl 2.74025 -2.33307 -0.21412 Br -2.96407 -1.19771 -0.13025 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 2.131871 -0.241089 -0.246375 2 13 0 -1.402510 0.539940 -0.191903 3 35 0 0.421244 0.219534 1.632648 4 17 0 0.330044 0.061530 -1.819920 5 17 0 -1.940789 2.650547 -0.317215 6 17 0 3.547976 1.406362 -0.406770 7 17 0 2.740250 -2.333074 -0.214116 8 35 0 -2.964069 -1.197714 -0.130249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Br 2.582469 2.599562 0.000000 4 Cl 2.411266 2.425089 3.457385 0.000000 5 Cl 4.995311 2.181767 3.910370 3.757368 0.000000 6 Cl 2.178342 5.030325 3.917172 3.763064 5.628726 7 Cl 2.178891 5.041544 3.912050 3.757902 6.838072 8 Br 5.186253 2.337030 4.071455 3.910481 3.986373 6 7 8 6 Cl 0.000000 7 Cl 3.830525 0.000000 8 Br 7.018861 5.816815 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 2.131871 -0.241089 -0.246375 2 13 0 -1.402510 0.539940 -0.191903 3 35 0 0.421244 0.219534 1.632648 4 17 0 0.330044 0.061530 -1.819920 5 17 0 -1.940789 2.650547 -0.317215 6 17 0 3.547976 1.406362 -0.406770 7 17 0 2.740250 -2.333074 -0.214116 8 35 0 -2.964069 -1.197714 -0.130249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200517 0.2451202 0.2148527 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 138.8095261215 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= 528 LenP2D= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.03D-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) = -90.4677144417 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 3.7539 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= 528 LenP2D= 1113. 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=3052312. 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= 1.24D+02 3.82D+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= 1.06D+01 1.02D+00. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 5.84D-02 5.64D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.11D-04 2.62D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 8.60D-08 6.34D-05. 13 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 5.76D-11 1.62D-06. 4 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 5.04D-14 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 137 with 27 vectors. Isotropic polarizability for W= 0.000000 104.85 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 -- -0.89858 -0.85006 -0.84507 -0.83887 -0.83752 Alpha occ. eigenvalues -- -0.79859 -0.51680 -0.49581 -0.45113 -0.43701 Alpha occ. eigenvalues -- -0.43093 -0.41490 -0.40816 -0.39369 -0.39259 Alpha occ. eigenvalues -- -0.37313 -0.36622 -0.36210 -0.35819 -0.35611 Alpha occ. eigenvalues -- -0.35344 -0.35038 -0.33622 -0.33394 Alpha virt. eigenvalues -- -0.12307 -0.10636 -0.07051 -0.02016 -0.01053 Alpha virt. eigenvalues -- -0.00628 0.01198 0.02439 0.14423 0.14603 Alpha virt. eigenvalues -- 0.16004 0.16913 0.18856 0.19995 0.45187 Alpha virt. eigenvalues -- 0.46610 0.49829 0.51866 0.53704 0.55726 Alpha virt. eigenvalues -- 0.64895 0.65991 0.68172 0.69685 0.70227 Alpha virt. eigenvalues -- 0.70677 0.72457 0.73436 0.74582 0.76374 Alpha virt. eigenvalues -- 0.77180 0.80966 3.52746 6.19011 6.78100 Alpha virt. eigenvalues -- 7.61127 8.41205 8.61707 18.68548 19.12842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.263119 -0.073010 0.154107 0.122791 -0.002861 0.312523 2 Al -0.073010 1.308170 0.144132 0.113515 0.310921 -0.002892 3 Br 0.154107 0.144132 7.064683 -0.047401 -0.015991 -0.015869 4 Cl 0.122791 0.113515 -0.047401 7.213086 -0.012888 -0.012801 5 Cl -0.002861 0.310921 -0.015991 -0.012888 7.046608 0.000003 6 Cl 0.312523 -0.002892 -0.015869 -0.012801 0.000003 7.041639 7 Cl 0.312145 -0.002930 -0.016027 -0.012938 0.000000 -0.011956 8 Br -0.003511 0.347859 -0.018239 -0.014894 -0.013880 0.000000 7 8 1 Al 0.312145 -0.003511 2 Al -0.002930 0.347859 3 Br -0.016027 -0.018239 4 Cl -0.012938 -0.014894 5 Cl 0.000000 -0.013880 6 Cl -0.011956 0.000000 7 Cl 7.043774 0.000008 8 Br 0.000008 6.939089 Mulliken charges: 1 1 Al 0.914698 2 Al 0.854235 3 Br -0.249396 4 Cl -0.348470 5 Cl -0.311912 6 Cl -0.310646 7 Cl -0.312076 8 Br -0.236433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.914698 2 Al 0.854235 3 Br -0.249396 4 Cl -0.348470 5 Cl -0.311912 6 Cl -0.310646 7 Cl -0.312076 8 Br -0.236433 APT charges: 1 1 Al 1.765490 2 Al 1.742325 3 Br -0.696754 4 Cl -0.755835 5 Cl -0.533301 6 Cl -0.529422 7 Cl -0.527837 8 Br -0.464667 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.765490 2 Al 1.742325 3 Br -0.696754 4 Cl -0.755835 5 Cl -0.533301 6 Cl -0.529422 7 Cl -0.527837 8 Br -0.464667 Electronic spatial extent (au): = 1704.7529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5547 Y= -0.3563 Z= 0.5142 Tot= 0.8361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3812 YY= -117.9513 ZZ= -104.2102 XY= 0.9951 XZ= 0.5789 YZ= 0.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8670 YY= -5.4370 ZZ= 8.3040 XY= 0.9951 XZ= 0.5789 YZ= 0.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.9123 YYY= -38.3868 ZZZ= 47.1503 XYY= -33.8228 XXY= -16.0707 XXZ= 20.7316 XZZ= -25.7494 YZZ= -10.1614 YYZ= 19.3065 XYZ= -0.1004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3366.8796 YYYY= -1433.1756 ZZZZ= -677.1558 XXXY= 96.3460 XXXZ= 47.2146 YYYX= 177.3202 YYYZ= 18.3430 ZZZX= 31.1082 ZZZY= 15.3157 XXYY= -846.9109 XXZZ= -619.5819 YYZZ= -340.8488 XXYZ= 11.8832 YYXZ= 11.4711 ZZXY= 30.5944 N-N= 1.388095261215D+02 E-N=-4.563792124060D+02 KE= 3.285091071832D+01 Exact polarizability: 128.734 3.219 112.752 -0.882 -1.507 73.062 Approx polarizability: 156.020 11.969 166.758 -0.998 -2.616 103.536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1113. 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 --- 0.0000 0.0000 0.0000 0.5297 0.5846 1.5021 Low frequencies --- 16.9743 46.4585 71.6723 Diagonal vibrational polarizability: 144.4234693 72.0076776 68.3348123 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 -- 16.9726 46.4584 71.6723 Red. masses -- 42.7542 40.5087 43.8464 Frc consts -- 0.0073 0.0515 0.1327 IR Inten -- 0.3580 0.0077 0.1724 Atom AN X Y Z X Y Z X Y Z 1 13 0.05 0.03 0.00 -0.01 -0.01 0.00 0.23 0.05 0.01 2 13 0.03 -0.07 -0.02 -0.01 -0.02 0.13 -0.07 -0.18 0.03 3 35 -0.02 -0.26 0.01 0.08 0.07 0.07 0.14 0.13 -0.07 4 17 -0.02 -0.36 0.01 -0.08 -0.10 0.08 0.09 -0.03 0.10 5 17 0.38 0.02 -0.10 0.01 0.01 0.52 -0.43 -0.27 0.07 6 17 -0.32 0.34 -0.05 -0.05 -0.03 -0.57 0.50 -0.16 0.14 7 17 0.52 0.17 0.05 0.02 0.01 0.48 0.32 0.07 -0.08 8 35 -0.26 0.20 0.04 -0.03 -0.01 -0.33 -0.41 0.09 -0.04 4 5 6 A A A Frequencies -- 79.0092 90.1507 95.8542 Red. masses -- 44.4978 36.1724 43.3925 Frc consts -- 0.1637 0.1732 0.2349 IR Inten -- 0.6268 0.1284 8.5064 Atom AN X Y Z X Y Z X Y Z 1 13 -0.07 -0.08 0.02 0.05 0.36 -0.02 0.03 0.03 0.15 2 13 0.01 -0.11 0.12 0.00 -0.30 0.00 0.03 0.03 0.26 3 35 0.13 0.39 0.12 0.02 -0.03 0.03 0.09 -0.10 0.40 4 17 -0.16 -0.48 0.09 0.06 0.17 -0.06 0.00 0.13 0.33 5 17 0.29 -0.04 0.11 0.52 -0.18 -0.05 -0.17 -0.07 -0.55 6 17 -0.22 0.07 0.30 0.28 0.16 -0.07 -0.01 0.01 -0.38 7 17 -0.09 -0.09 -0.46 -0.47 0.21 0.07 -0.06 0.00 -0.29 8 35 -0.03 -0.09 -0.18 -0.21 -0.15 0.03 -0.01 0.05 -0.15 7 8 9 A A A Frequencies -- 107.3476 131.5556 138.2568 Red. masses -- 41.2508 34.1678 37.1580 Frc consts -- 0.2801 0.3484 0.4185 IR Inten -- 12.4331 5.0451 12.9283 Atom AN X Y Z X Y Z X Y Z 1 13 0.10 -0.05 -0.09 0.15 -0.01 0.44 -0.05 -0.32 0.05 2 13 0.22 -0.09 -0.01 0.19 -0.11 -0.46 -0.03 -0.14 -0.03 3 35 0.34 -0.08 -0.06 -0.21 0.06 0.06 0.06 0.17 0.00 4 17 0.15 -0.02 -0.13 0.42 -0.11 -0.01 0.18 0.64 -0.03 5 17 -0.31 -0.24 -0.04 -0.08 -0.16 0.25 0.23 -0.08 -0.04 6 17 -0.35 0.36 0.19 -0.05 0.11 -0.27 -0.38 -0.08 -0.04 7 17 -0.43 -0.20 0.23 -0.10 -0.10 -0.27 0.28 -0.26 0.03 8 35 -0.04 0.17 -0.02 0.01 0.10 0.08 -0.17 -0.11 0.02 10 11 12 A A A Frequencies -- 171.0606 179.5538 231.4507 Red. masses -- 36.5434 34.0642 40.0922 Frc consts -- 0.6300 0.6471 1.2654 IR Inten -- 3.1221 23.4725 11.9404 Atom AN X Y Z X Y Z X Y Z 1 13 0.28 -0.02 0.39 0.33 -0.10 -0.41 0.13 -0.04 -0.37 2 13 -0.35 0.21 -0.20 0.05 0.00 0.59 -0.15 0.22 -0.11 3 35 0.15 -0.06 -0.22 -0.27 0.06 -0.14 0.02 0.00 0.31 4 17 -0.02 -0.03 0.45 0.26 -0.03 0.26 0.35 -0.14 -0.44 5 17 0.01 0.40 -0.03 0.03 -0.04 -0.01 -0.12 0.45 0.03 6 17 0.02 0.21 -0.04 0.04 0.24 -0.05 0.09 0.13 0.01 7 17 -0.11 -0.18 -0.03 -0.05 -0.24 -0.02 0.01 -0.14 0.02 8 35 -0.08 -0.18 0.00 0.02 0.01 0.00 -0.16 -0.19 0.03 13 14 15 A A A Frequencies -- 259.0820 332.3576 391.7250 Red. masses -- 34.4342 29.9036 30.5339 Frc consts -- 1.3618 1.9462 2.7605 IR Inten -- 62.6965 142.2686 283.1527 Atom AN X Y Z X Y Z X Y Z 1 13 -0.39 0.09 0.04 0.05 0.02 0.61 0.20 -0.05 -0.06 2 13 -0.04 0.07 0.27 0.13 0.06 0.56 0.86 0.07 -0.08 3 35 0.09 -0.03 -0.13 -0.01 0.00 -0.10 -0.05 0.00 -0.02 4 17 0.60 -0.13 0.12 -0.07 -0.02 -0.49 -0.16 0.03 0.14 5 17 -0.04 0.11 0.00 -0.03 0.08 -0.05 -0.08 0.23 -0.01 6 17 -0.24 -0.32 -0.01 0.06 0.07 -0.05 -0.10 -0.12 0.02 7 17 -0.09 0.39 -0.05 0.02 -0.09 -0.05 -0.05 0.17 0.00 8 35 -0.05 -0.05 0.00 -0.04 -0.04 -0.02 -0.14 -0.15 0.00 16 17 18 A A A Frequencies -- 454.0813 534.2819 571.5101 Red. masses -- 29.6906 29.4090 29.0900 Frc consts -- 3.6069 4.9462 5.5981 IR Inten -- 76.8936 81.3815 140.4393 Atom AN X Y Z X Y Z X Y Z 1 13 0.75 -0.16 0.01 0.01 -0.12 0.01 0.18 0.83 -0.04 2 13 -0.30 -0.05 0.04 0.02 0.86 -0.04 0.01 0.12 -0.01 3 35 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 4 17 -0.06 0.01 -0.13 0.00 -0.02 -0.02 0.00 -0.02 0.00 5 17 0.02 -0.03 0.00 0.11 -0.47 0.03 0.01 -0.06 0.00 6 17 -0.26 -0.28 0.03 0.03 0.03 0.00 -0.23 -0.28 0.03 7 17 -0.12 0.36 -0.01 -0.02 0.06 0.00 0.09 -0.35 0.00 8 35 0.04 0.04 0.00 -0.07 -0.08 0.00 -0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 35 and mass 78.91834 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 17 and mass 34.96885 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 -- 3470.311417362.679478399.89938 X 0.99973 -0.02265 -0.00549 Y 0.02258 0.99967 -0.01241 Z 0.00577 0.01229 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02496 0.01176 0.01031 Rotational constants (GHZ): 0.52005 0.24512 0.21485 Zero-point vibrational energy 23341.4 (Joules/Mol) 5.57873 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.42 66.84 103.12 113.68 129.71 (Kelvin) 137.91 154.45 189.28 198.92 246.12 258.34 333.01 372.76 478.19 563.60 653.32 768.71 822.27 Zero-point correction= 0.008890 (Hartree/Particle) Thermal correction to Energy= 0.022117 Thermal correction to Enthalpy= 0.023061 Thermal correction to Gibbs Free Energy= -0.036709 Sum of electronic and zero-point Energies= -90.458824 Sum of electronic and thermal Energies= -90.445597 Sum of electronic and thermal Enthalpies= -90.444653 Sum of electronic and thermal Free Energies= -90.504424 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.879 37.550 125.798 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.728 Vibrational 12.101 31.588 48.603 Vibration 1 0.593 1.986 6.960 Vibration 2 0.595 1.979 4.963 Vibration 3 0.598 1.968 4.107 Vibration 4 0.600 1.963 3.915 Vibration 5 0.602 1.956 3.657 Vibration 6 0.603 1.952 3.537 Vibration 7 0.606 1.943 3.316 Vibration 8 0.612 1.922 2.923 Vibration 9 0.614 1.915 2.828 Vibration 10 0.626 1.878 2.424 Vibration 11 0.629 1.867 2.333 Vibration 12 0.653 1.793 1.868 Vibration 13 0.668 1.747 1.668 Vibration 14 0.714 1.611 1.249 Vibration 15 0.759 1.488 0.994 Vibration 16 0.813 1.352 0.784 Vibration 17 0.889 1.174 0.578 Vibration 18 0.928 1.093 0.501 Q Log10(Q) Ln(Q) Total Bot 0.767528D+17 16.885094 38.879367 Total V=0 0.942604D+21 20.974329 48.295177 Vib (Bot) 0.564600D+02 1.751741 4.033533 Vib (Bot) 1 0.122060D+02 1.086572 2.501925 Vib (Bot) 2 0.445111D+01 0.648469 1.493154 Vib (Bot) 3 0.287692D+01 0.458928 1.056720 Vib (Bot) 4 0.260697D+01 0.416137 0.958190 Vib (Bot) 5 0.228062D+01 0.358054 0.824449 Vib (Bot) 6 0.214272D+01 0.330966 0.762077 Vib (Bot) 7 0.190899D+01 0.280804 0.646576 Vib (Bot) 8 0.154904D+01 0.190064 0.437639 Vib (Bot) 9 0.147140D+01 0.167730 0.386213 Vib (Bot) 10 0.117769D+01 0.071030 0.163554 Vib (Bot) 11 0.111878D+01 0.048746 0.112241 Vib (Bot) 12 0.850432D+00 -0.070360 -0.162011 Vib (Bot) 13 0.750030D+00 -0.124921 -0.287642 Vib (Bot) 14 0.561368D+00 -0.250753 -0.577379 Vib (Bot) 15 0.457743D+00 -0.339379 -0.781448 Vib (Bot) 16 0.376404D+00 -0.424346 -0.977092 Vib (Bot) 17 0.298139D+00 -0.525581 -1.210195 Vib (Bot) 18 0.268894D+00 -0.570419 -1.313437 Vib (V=0) 0.693387D+06 5.840976 13.449344 Vib (V=0) 1 0.127162D+02 1.104358 2.542877 Vib (V=0) 2 0.497911D+01 0.697151 1.605251 Vib (V=0) 3 0.342005D+01 0.534032 1.229654 Vib (V=0) 4 0.315449D+01 0.498929 1.148827 Vib (V=0) 5 0.283479D+01 0.452521 1.041968 Vib (V=0) 6 0.270029D+01 0.431410 0.993358 Vib (V=0) 7 0.247339D+01 0.393292 0.905588 Vib (V=0) 8 0.212774D+01 0.327919 0.755061 Vib (V=0) 9 0.205403D+01 0.312607 0.719804 Vib (V=0) 10 0.177943D+01 0.250282 0.576295 Vib (V=0) 11 0.172543D+01 0.236897 0.545475 Vib (V=0) 12 0.148653D+01 0.172173 0.396442 Vib (V=0) 13 0.140141D+01 0.146566 0.337481 Vib (V=0) 14 0.125175D+01 0.097519 0.224545 Vib (V=0) 15 0.117789D+01 0.071103 0.163721 Vib (V=0) 16 0.112584D+01 0.051478 0.118533 Vib (V=0) 17 0.108214D+01 0.034283 0.078941 Vib (V=0) 18 0.106772D+01 0.028457 0.065524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.524428D+07 6.719686 15.472648 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000087 -0.000001312 0.000000327 2 13 0.000000512 0.000000038 -0.000000386 3 35 -0.000001648 -0.000001431 0.000000221 4 17 0.000000858 0.000002217 -0.000000219 5 17 0.000000246 0.000000430 0.000000707 6 17 0.000000108 0.000000120 0.000002029 7 17 0.000000038 -0.000000211 -0.000000974 8 35 -0.000000200 0.000000149 -0.000001705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002217 RMS 0.000000949 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 0.00350 0.00873 0.01144 0.01202 Eigenvalues --- 0.01531 0.01843 0.02191 0.02912 0.04413 Eigenvalues --- 0.05238 0.09060 0.10190 0.12883 0.19984 Eigenvalues --- 0.23984 0.32954 0.35892 Angle between quadratic step and forces= 74.66 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 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 4.02865 0.00000 0.00000 0.00000 0.00000 4.02865 Y1 -0.45559 0.00000 0.00000 -0.00002 -0.00002 -0.45562 Z1 -0.46558 0.00000 0.00000 0.00001 0.00001 -0.46557 X2 -2.65036 0.00000 0.00000 0.00001 0.00001 -2.65035 Y2 1.02034 0.00000 0.00000 0.00001 0.00001 1.02035 Z2 -0.36264 0.00000 0.00000 -0.00001 -0.00001 -0.36266 X3 0.79604 0.00000 0.00000 -0.00002 -0.00002 0.79601 Y3 0.41486 0.00000 0.00000 -0.00002 -0.00002 0.41484 Z3 3.08526 0.00000 0.00000 0.00000 0.00000 3.08526 X4 0.62369 0.00000 0.00000 0.00003 0.00002 0.62372 Y4 0.11627 0.00000 0.00000 0.00008 0.00008 0.11636 Z4 -3.43915 0.00000 0.00000 -0.00001 -0.00001 -3.43916 X5 -3.66756 0.00000 0.00000 -0.00004 -0.00004 -3.66760 Y5 5.00881 0.00000 0.00000 0.00000 0.00000 5.00881 Z5 -0.59945 0.00000 0.00000 -0.00007 -0.00007 -0.59952 X6 6.70470 0.00000 0.00000 0.00000 0.00000 6.70470 Y6 2.65764 0.00000 0.00000 -0.00002 -0.00002 2.65762 Z6 -0.76868 0.00000 0.00000 0.00004 0.00004 -0.76865 X7 5.17832 0.00000 0.00000 -0.00001 -0.00001 5.17832 Y7 -4.40887 0.00000 0.00000 -0.00003 -0.00002 -4.40889 Z7 -0.40462 0.00000 0.00000 -0.00004 -0.00004 -0.40466 X8 -5.60128 0.00000 0.00000 0.00004 0.00004 -5.60124 Y8 -2.26335 0.00000 0.00000 -0.00001 -0.00002 -2.26337 Z8 -0.24613 0.00000 0.00000 0.00009 0.00009 -0.24605 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-9.666798D-11 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 2 frequency||0,1|Al,2.131871,-0.241089,-0.246375|Al,-1.40251,0.5399 4,-0.191903|Br,0.421244,0.219534,1.632648|Cl,0.330044,0.06153,-1.81992 |Cl,-1.940789,2.650547,-0.317215|Cl,3.547976,1.406362,-0.40677|Cl,2.74 025,-2.333074,-0.214116|Br,-2.964069,-1.197714,-0.130249||Version=EM64 W-G09RevD.01|State=1-A|HF=-90.4677144|RMSD=9.325e-009|RMSF=9.490e-007| ZeroPoint=0.0088903|Thermal=0.0221172|Dipole=-0.2182325,-0.140198,0.20 22941|DipoleDeriv=2.2643963,-0.1182085,-0.1323946,-0.1459495,1.6402775 ,0.0166975,-0.1573204,0.0197996,1.3917976,2.2563164,-0.0218074,0.09565 91,-0.0418162,1.6555705,-0.0371544,0.1178465,-0.0389095,1.3150883,-1.0 909051,0.1282762,-0.0101113,0.143493,-0.3809907,-0.0130828,-0.0071486, -0.017912,-0.6183654,-1.1468973,0.1203267,0.0207914,0.1362775,-0.47056 35,-0.0126324,0.0176294,-0.0085979,-0.6500444,-0.5184078,0.0490038,-0. 0162692,0.1403029,-0.7070504,0.0343783,-0.0286483,0.0286274,-0.3744445 ,-0.6470423,-0.0866074,0.0369576,-0.179796,-0.5557152,0.0262528,0.0467 748,0.0137279,-0.3855086,-0.5328258,0.0669671,0.0190058,0.1749266,-0.6 675267,-0.0147077,0.0235886,-0.00399,-0.3831589,-0.5846345,-0.1379504, -0.0136387,-0.2274382,-0.5140015,0.0002486,-0.012722,0.0072547,-0.2953 64|Polar=128.7340283,3.2185567,112.7518256,-0.8818633,-1.5071229,73.06 24727|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.13873079,0.01968827,0.22444760, -0.00214300,-0.00849980,0.05534489,-0.01918492,0.00574848,-0.00081461, 0.12522450,0.00534896,0.00526436,0.00125759,0.01335393,0.20764201,0.00 265292,0.00048607,0.02696438,-0.00369794,-0.00712222,0.05107465,-0.019 31958,0.00302959,0.00692065,-0.01952337,0.00255764,-0.00691239,0.04257 073,0.00361322,-0.00777240,-0.00259880,0.00182895,-0.00704573,0.000442 68,-0.00702146,0.01274490,0.01669479,-0.00462391,-0.02922152,-0.015933 15,0.00263707,-0.02672438,-0.00031910,0.00283662,0.07199457,-0.0269655 8,0.00351802,-0.00921813,-0.02416189,0.00409370,0.00789774,0.00704048, -0.00084051,-0.00075967,0.05640211,0.00288341,-0.00891693,0.00072640,0 .00443399,-0.00929472,-0.00289823,-0.00083608,0.00348767,-0.00097338,- 0.00944314,0.01548378,-0.02307348,0.00364653,-0.03164598,0.02090457,-0 .00604445,-0.03094452,-0.00045958,-0.00091916,-0.01754222,0.00242758,0 .00319369,0.07656299,0.00176072,-0.00098117,-0.00002281,-0.01434374,0. 02996265,-0.00172412,-0.00172330,0.00322381,-0.00154710,-0.00179946,0. 00363378,0.00105879,0.01623660,-0.00234903,-0.00078647,0.00004872,0.02 769781,-0.12789542,0.00685922,0.00214194,-0.00126079,0.00025024,0.0024 5584,-0.00137831,0.00019838,-0.03251680,0.13421783,-0.00010856,-0.0000 4931,-0.00348949,-0.00185873,0.00761224,-0.00722208,-0.00343184,0.0028 1709,0.00037863,0.00358701,-0.00285128,0.00091117,0.00198914,-0.007674 41,0.00631638,-0.06053593,-0.06475630,0.00599651,0.00264311,-0.0005656 9,-0.00014407,-0.00355629,-0.00200815,0.00156949,-0.00427343,-0.002342 94,-0.00069901,-0.00040206,0.00044514,-0.00003362,0.06594631,-0.061489 18,-0.08338882,0.00691699,0.00080473,-0.00151309,0.00001036,-0.0010290 6,0.00072423,-0.00048451,-0.00116698,0.00089699,0.00075192,-0.00000091 ,0.00055115,-0.00004662,0.06722673,0.08616550,0.00642764,0.00766676,-0 .00774213,-0.00010421,-0.00006467,-0.00348019,0.00454084,0.00110971,0. 00022285,-0.00445253,-0.00093220,0.00107698,0.00003631,-0.00007034,0.0 0047170,-0.00673756,-0.00773829,0.00667182,-0.01691806,0.03459216,-0.0 0059198,0.00181014,-0.00087486,-0.00016248,-0.00161964,0.00317864,0.00 136103,-0.00222379,0.00364226,-0.00123395,-0.00023039,0.00041165,-0.00 001057,0.00069678,-0.00417331,0.00023209,0.01883955,0.03133480,-0.1273 8073,0.00238515,-0.00242118,-0.00069912,-0.00017031,0.00251711,-0.0014 4262,-0.00010247,0.00217881,-0.00107169,-0.00023099,0.00041257,-0.0001 4457,0.00004596,0.00225010,-0.00356639,-0.00001294,-0.03672749,0.13379 921,-0.00018659,0.00145104,-0.00709764,0.00005151,-0.00015864,-0.00349 298,0.00352363,-0.00279123,0.00041649,-0.00386060,0.00282712,0.0009472 3,0.00001077,-0.00000773,0.00050892,0.00003033,0.00058584,0.00232272,0 .00039524,-0.00194607,0.00598923,0.00243257,-0.00083905,-0.00012662,-0 .05246383,-0.05387634,0.00209034,-0.00386903,-0.00197448,-0.00106629,- 0.00401845,-0.00197128,0.00107508,0.00050164,0.00171344,-0.00013284,-0 .00051849,-0.00017201,0.00005743,-0.00035458,0.00045527,0.00003571,0.0 5829017,0.00096956,-0.00146661,-0.00023625,-0.05144672,-0.06645829,0.0 0239244,-0.00135970,0.00056473,0.00046034,-0.00079573,0.00079322,-0.00 059592,-0.00373392,-0.00330342,0.00014632,-0.00024890,0.00013044,0.000 04198,-0.00004906,0.00050593,0.00003968,0.05666446,0.06923400,-0.00026 372,-0.00007737,-0.00311253,0.00145256,0.00188308,-0.00617489,-0.00386 220,-0.00089692,0.00047557,0.00437861,0.00090787,0.00063434,0.00019902 ,0.00039594,0.00212476,0.00001792,0.00000430,0.00045624,0.00001060,0.0 0003168,0.00040603,-0.00193280,-0.00224858,0.00519050||-0.00000009,0.0 0000131,-0.00000033,-0.00000051,-0.00000004,0.00000039,0.00000165,0.00 000143,-0.00000022,-0.00000086,-0.00000222,0.00000022,-0.00000025,-0.0 0000043,-0.00000071,-0.00000011,-0.00000012,-0.00000203,-0.00000004,0. 00000021,0.00000097,0.00000020,-0.00000015,0.00000170|||@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 17:40:03 2014.