Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3168. 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 ISOMER4FREQ.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 4 freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0.00002 0.44268 -1.64235 Cl -0.00002 0.44268 1.64235 Al 1.77893 0.46732 -0.00003 Al -1.77893 0.46732 0.00003 Br 2.93177 -1.56344 0.00001 Br -2.93177 -1.56344 -0.00001 Cl -2.74992 2.41881 -0.00001 Cl 2.74992 2.41881 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 17 0 0.000017 0.442678 -1.642345 2 17 0 -0.000019 0.442679 1.642347 3 13 0 1.778933 0.467319 -0.000029 4 13 0 -1.778931 0.467319 0.000029 5 35 0 2.931769 -1.563441 0.000009 6 35 0 -2.931769 -1.563441 -0.000009 7 17 0 -2.749920 2.418809 -0.000006 8 17 0 2.749920 2.418810 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284692 0.000000 3 Al 2.421229 2.421296 0.000000 4 Al 2.421292 2.421228 3.557864 0.000000 5 Br 3.913695 3.913716 2.335170 5.129784 0.000000 6 Br 3.913713 3.913695 5.129786 2.335171 5.863538 7 Cl 3.763579 3.763558 4.931412 2.179709 6.938293 8 Cl 3.763559 3.763581 2.179709 4.931410 3.986401 6 7 8 6 Br 0.000000 7 Cl 3.986400 0.000000 8 Cl 6.938293 5.499840 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 17 0 0.000017 0.442678 -1.642345 2 17 0 -0.000019 0.442679 1.642347 3 13 0 1.778933 0.467319 -0.000029 4 13 0 -1.778931 0.467319 0.000029 5 35 0 2.931769 -1.563441 0.000009 6 35 0 -2.931769 -1.563441 -0.000009 7 17 0 -2.749920 2.418809 -0.000006 8 17 0 2.749920 2.418810 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014596 0.2251195 0.1757555 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 139.8253140042 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= 1113. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.15D-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) = -90.4728551342 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 3.7537 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= 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=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= 1.42D+02 5.86D+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= 1.28D+01 8.43D-01. 24 vectors produced by pass 2 Test12= 3.56D-15 3.70D-09 XBig12= 6.67D-02 7.39D-02. 24 vectors produced by pass 3 Test12= 3.56D-15 3.70D-09 XBig12= 1.59D-04 3.42D-03. 24 vectors produced by pass 4 Test12= 3.56D-15 3.70D-09 XBig12= 2.22D-07 1.60D-04. 12 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 1.48D-10 2.77D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 1.29D-13 7.31D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 135 with 27 vectors. Isotropic polarizability for W= 0.000000 102.56 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 -- -0.90659 -0.88172 -0.84348 -0.84188 -0.79858 Alpha occ. eigenvalues -- -0.79790 -0.52162 -0.49907 -0.46335 -0.43823 Alpha occ. eigenvalues -- -0.43299 -0.41993 -0.40335 -0.40243 -0.39917 Alpha occ. eigenvalues -- -0.38345 -0.36303 -0.35852 -0.35778 -0.35648 Alpha occ. eigenvalues -- -0.33651 -0.33558 -0.33413 -0.33364 Alpha virt. eigenvalues -- -0.12035 -0.09743 -0.06994 -0.01255 -0.01242 Alpha virt. eigenvalues -- -0.00657 0.01556 0.02830 0.14261 0.14944 Alpha virt. eigenvalues -- 0.16004 0.16283 0.19033 0.19590 0.48485 Alpha virt. eigenvalues -- 0.48585 0.49774 0.50770 0.52377 0.54285 Alpha virt. eigenvalues -- 0.60860 0.63193 0.69006 0.69564 0.69660 Alpha virt. eigenvalues -- 0.70515 0.74058 0.74174 0.75257 0.76353 Alpha virt. eigenvalues -- 0.79932 0.80205 3.53472 6.25452 6.74733 Alpha virt. eigenvalues -- 6.86106 8.39212 9.82218 18.72414 18.98667 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 7.206387 -0.043814 0.121545 0.121534 -0.015117 -0.015116 2 Cl -0.043814 7.206387 0.121534 0.121545 -0.015116 -0.015117 3 Al 0.121545 0.121534 1.264543 -0.068103 0.351337 -0.003604 4 Al 0.121534 0.121545 -0.068103 1.264543 -0.003604 0.351337 5 Br -0.015117 -0.015116 0.351337 -0.003604 6.935211 0.000015 6 Br -0.015116 -0.015117 -0.003604 0.351337 0.000015 6.935212 7 Cl -0.012971 -0.012972 -0.002889 0.315130 0.000000 -0.013947 8 Cl -0.012972 -0.012971 0.315130 -0.002889 -0.013947 0.000000 7 8 1 Cl -0.012971 -0.012972 2 Cl -0.012972 -0.012971 3 Al -0.002889 0.315130 4 Al 0.315130 -0.002889 5 Br 0.000000 -0.013947 6 Br -0.013947 0.000000 7 Cl 7.039901 0.000001 8 Cl 0.000001 7.039901 Mulliken charges: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238778 6 Br -0.238779 7 Cl -0.312252 8 Cl -0.312252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.349477 2 Cl -0.349477 3 Al 0.900507 4 Al 0.900507 5 Br -0.238778 6 Br -0.238779 7 Cl -0.312252 8 Cl -0.312252 APT charges: 1 1 Cl -0.770592 2 Cl -0.770592 3 Al 1.761032 4 Al 1.761032 5 Br -0.459461 6 Br -0.459461 7 Cl -0.530979 8 Cl -0.530979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.770592 2 Cl -0.770592 3 Al 1.761032 4 Al 1.761032 5 Br -0.459461 6 Br -0.459461 7 Cl -0.530979 8 Cl -0.530979 Electronic spatial extent (au): = 1688.8693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.9631 Z= 0.0000 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.5279 YY= -116.7764 ZZ= -104.9379 XY= 0.0000 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7805 YY= -5.0290 ZZ= 6.8094 XY= 0.0000 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -122.6809 ZZZ= 0.0000 XYY= 0.0001 XXY= -46.5793 XXZ= 0.0000 XZZ= 0.0000 YZZ= -31.8397 YYZ= 0.0000 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3435.2986 YYYY= -1562.1642 ZZZZ= -554.5779 XXXY= -0.0001 XXXZ= -0.0013 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0012 ZZZY= 0.0000 XXYY= -893.3867 XXZZ= -616.6256 YYZZ= -345.0556 XXYZ= 0.0000 YYXZ= 0.0008 ZZXY= 0.0000 N-N= 1.398253140042D+02 E-N=-4.584026855192D+02 KE= 3.285451572370D+01 Exact polarizability: 121.291 0.000 122.776 0.001 0.000 63.599 Approx polarizability: 140.566 0.000 183.837 0.002 0.000 86.737 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 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 --- -0.0002 0.0000 0.0002 1.1302 1.5703 2.8328 Low frequencies --- 17.4807 42.2309 69.7909 Diagonal vibrational polarizability: 141.8895227 62.3863983 60.7487041 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 -- 17.4807 42.2309 69.7909 Red. masses -- 51.8303 43.0625 42.3548 Frc consts -- 0.0093 0.0452 0.1215 IR Inten -- 0.2242 0.0000 0.0038 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.38 0.00 -0.11 0.00 0.00 0.00 -0.13 -0.08 2 17 0.00 -0.38 0.00 0.11 0.00 0.00 0.00 -0.13 0.08 3 13 0.00 -0.09 0.00 0.00 0.00 -0.12 -0.11 0.03 0.00 4 13 0.00 -0.09 0.00 0.00 0.00 0.12 0.11 0.03 0.00 5 35 0.41 0.15 0.00 0.00 0.00 0.31 -0.29 -0.06 0.00 6 35 -0.41 0.15 0.00 0.00 0.00 -0.31 0.29 -0.06 0.00 7 17 0.38 0.11 0.00 0.00 0.00 0.62 0.56 0.24 0.00 8 17 -0.38 0.11 0.00 0.00 0.00 -0.62 -0.56 0.24 0.00 4 5 6 A A A Frequencies -- 83.6800 89.2926 106.1969 Red. masses -- 42.0603 37.9010 37.9756 Frc consts -- 0.1735 0.1780 0.2523 IR Inten -- 0.0001 2.6894 20.2128 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 0.00 0.00 0.00 0.57 -0.30 -0.31 0.00 0.00 2 17 -0.14 0.00 0.00 0.00 -0.57 -0.30 -0.31 0.00 0.00 3 13 -0.13 -0.36 0.00 0.00 0.00 -0.22 -0.30 -0.04 0.00 4 13 -0.13 0.36 0.00 0.00 0.00 -0.22 -0.30 0.04 0.00 5 35 0.29 -0.15 0.00 0.00 0.00 0.21 0.08 0.21 0.00 6 35 0.29 0.15 0.00 0.00 0.00 0.21 0.08 -0.21 0.00 7 17 -0.42 0.23 0.00 0.00 0.00 0.00 0.35 0.37 0.00 8 17 -0.42 -0.23 0.00 0.00 0.00 0.00 0.35 -0.37 0.00 7 8 9 A A A Frequencies -- 106.5774 138.3737 143.6778 Red. masses -- 34.2626 30.7127 40.7867 Frc consts -- 0.2293 0.3465 0.4961 IR Inten -- 8.9978 0.0000 12.9505 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.33 0.37 0.33 0.00 0.00 0.00 0.57 0.01 2 17 0.00 -0.33 0.37 -0.33 0.00 0.00 0.00 0.57 -0.01 3 13 0.00 0.00 0.26 0.00 0.00 0.56 0.05 -0.15 0.00 4 13 0.00 0.00 0.26 0.00 0.00 -0.56 -0.05 -0.15 0.00 5 35 0.00 0.00 -0.06 0.00 0.00 -0.09 0.17 -0.20 0.00 6 35 0.00 0.00 -0.06 0.00 0.00 0.09 -0.17 -0.20 0.00 7 17 0.00 0.00 -0.43 0.00 0.00 0.25 0.29 0.01 0.00 8 17 0.00 0.00 -0.43 0.00 0.00 -0.25 -0.29 0.01 0.00 10 11 12 A A A Frequencies -- 180.0675 220.5741 249.7768 Red. masses -- 35.4235 31.7171 38.5917 Frc consts -- 0.6767 0.9092 1.4186 IR Inten -- 2.4599 0.0000 40.1021 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.12 -0.29 0.54 0.00 0.00 0.52 0.00 0.00 2 17 0.00 0.12 0.29 -0.54 0.00 0.00 0.52 0.00 0.00 3 13 -0.38 -0.17 0.00 0.00 0.00 -0.45 -0.11 -0.17 0.00 4 13 0.38 -0.17 0.00 0.00 0.00 0.45 -0.11 0.17 0.00 5 35 -0.03 0.19 0.00 0.00 0.00 -0.02 -0.11 0.19 0.00 6 35 0.03 0.19 0.00 0.00 0.00 0.02 -0.11 -0.19 0.00 7 17 0.12 -0.42 0.00 0.00 0.00 0.05 -0.19 0.33 0.00 8 17 -0.12 -0.42 0.00 0.00 0.00 -0.05 -0.19 -0.33 0.00 13 14 15 A A A Frequencies -- 272.7278 346.5519 387.5322 Red. masses -- 36.5747 29.3147 30.4138 Frc consts -- 1.6028 2.0743 2.6911 IR Inten -- 2.1168 135.4620 419.0271 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.04 0.62 0.00 0.00 -0.38 -0.21 0.00 0.00 2 17 0.00 0.04 -0.62 0.00 0.00 -0.38 -0.21 0.00 0.00 3 13 0.03 -0.12 0.00 0.00 0.00 0.60 0.61 -0.19 0.00 4 13 -0.03 -0.12 0.00 0.00 0.00 0.60 0.61 0.19 0.00 5 35 -0.07 0.13 0.00 0.00 0.00 -0.02 -0.07 0.13 0.00 6 35 0.07 0.13 0.00 0.00 0.00 -0.02 -0.07 -0.13 0.00 7 17 0.15 -0.23 0.00 0.00 0.00 -0.04 -0.09 0.15 0.00 8 17 -0.15 -0.23 0.00 0.00 0.00 -0.04 -0.09 -0.15 0.00 16 17 18 A A A Frequencies -- 434.1558 532.1246 545.2360 Red. masses -- 29.4432 29.4526 29.2825 Frc consts -- 3.2698 4.9136 5.1289 IR Inten -- 20.5992 13.3953 220.8246 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.02 -0.18 -0.01 0.00 0.00 0.00 -0.02 -0.02 2 17 0.00 0.02 0.18 -0.01 0.00 0.00 0.00 -0.02 0.02 3 13 0.63 -0.20 0.00 0.11 0.60 0.00 0.14 0.60 0.00 4 13 -0.63 -0.20 0.00 0.11 -0.60 0.00 -0.14 0.60 0.00 5 35 -0.07 0.11 0.00 0.04 -0.07 0.00 0.03 -0.06 0.00 6 35 0.07 0.11 0.00 0.04 0.07 0.00 -0.03 -0.06 0.00 7 17 0.08 -0.10 0.00 -0.15 0.31 0.00 0.14 -0.30 0.00 8 17 -0.08 -0.10 0.00 -0.15 -0.31 0.00 -0.14 -0.30 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 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 -- 3598.976088016.81340********** 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) 0.02407 0.01080 0.00843 Rotational constants (GHZ): 0.50146 0.22512 0.17576 Zero-point vibrational energy 23722.2 (Joules/Mol) 5.66975 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.15 60.76 100.41 120.40 128.47 (Kelvin) 152.79 153.34 199.09 206.72 259.08 317.36 359.37 392.39 498.61 557.57 624.65 765.61 784.47 Zero-point correction= 0.009035 (Hartree/Particle) Thermal correction to Energy= 0.022125 Thermal correction to Enthalpy= 0.023070 Thermal correction to Gibbs Free Energy= -0.036427 Sum of electronic and zero-point Energies= -90.463820 Sum of electronic and thermal Energies= -90.450730 Sum of electronic and thermal Enthalpies= -90.449786 Sum of electronic and thermal Free Energies= -90.509282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.884 37.494 125.220 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 34.048 Vibrational 12.106 31.532 47.705 Vibration 1 0.593 1.986 6.902 Vibration 2 0.595 1.980 5.152 Vibration 3 0.598 1.969 4.159 Vibration 4 0.601 1.960 3.803 Vibration 5 0.602 1.957 3.676 Vibration 6 0.605 1.944 3.337 Vibration 7 0.605 1.944 3.330 Vibration 8 0.614 1.915 2.826 Vibration 9 0.616 1.909 2.754 Vibration 10 0.629 1.867 2.328 Vibration 11 0.647 1.810 1.954 Vibration 12 0.663 1.763 1.732 Vibration 13 0.676 1.724 1.579 Vibration 14 0.725 1.582 1.182 Vibration 15 0.756 1.497 1.010 Vibration 16 0.795 1.396 0.845 Vibration 17 0.887 1.179 0.582 Vibration 18 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.568848D+17 16.754996 38.579805 Total V=0 0.814605D+21 20.910947 48.149234 Vib (Bot) 0.356155D+02 1.551639 3.572781 Vib (Bot) 1 0.118510D+02 1.073754 2.472410 Vib (Bot) 2 0.489847D+01 0.690060 1.588923 Vib (Bot) 3 0.295524D+01 0.470592 1.083579 Vib (Bot) 4 0.245965D+01 0.390874 0.900020 Vib (Bot) 5 0.230288D+01 0.362272 0.834161 Vib (Bot) 6 0.193014D+01 0.285588 0.657590 Vib (Bot) 7 0.192310D+01 0.284001 0.653936 Vib (Bot) 8 0.147011D+01 0.167349 0.385336 Vib (Bot) 9 0.141380D+01 0.150388 0.346281 Vib (Bot) 10 0.111539D+01 0.047428 0.109207 Vib (Bot) 11 0.896552D+00 -0.047425 -0.109199 Vib (Bot) 12 0.781467D+00 -0.107089 -0.246582 Vib (Bot) 13 0.707635D+00 -0.150191 -0.345827 Vib (Bot) 14 0.533574D+00 -0.272805 -0.628158 Vib (Bot) 15 0.464084D+00 -0.333403 -0.767689 Vib (Bot) 16 0.400023D+00 -0.397915 -0.916233 Vib (Bot) 17 0.299953D+00 -0.522947 -1.204130 Vib (Bot) 18 0.289140D+00 -0.538892 -1.240846 Vib (V=0) 0.510022D+06 5.707589 13.142210 Vib (V=0) 1 0.123615D+02 1.092072 2.514588 Vib (V=0) 2 0.542392D+01 0.734313 1.690819 Vib (V=0) 3 0.349724D+01 0.543725 1.251973 Vib (V=0) 4 0.300996D+01 0.478560 1.101926 Vib (V=0) 5 0.285654D+01 0.455840 1.049610 Vib (V=0) 6 0.249385D+01 0.396870 0.913826 Vib (V=0) 7 0.248703D+01 0.395681 0.911090 Vib (V=0) 8 0.205281D+01 0.312349 0.719210 Vib (V=0) 9 0.199961D+01 0.300945 0.692952 Vib (V=0) 10 0.172234D+01 0.236118 0.543681 Vib (V=0) 11 0.152655D+01 0.183711 0.423010 Vib (V=0) 12 0.142773D+01 0.154647 0.356089 Vib (V=0) 13 0.136646D+01 0.135596 0.312221 Vib (V=0) 14 0.123123D+01 0.090340 0.208016 Vib (V=0) 15 0.118218D+01 0.072685 0.167363 Vib (V=0) 16 0.114033D+01 0.057029 0.131315 Vib (V=0) 17 0.108307D+01 0.034657 0.079800 Vib (V=0) 18 0.107758D+01 0.032451 0.074720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.616155D+07 6.789690 15.633839 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002198 0.000000006 -0.000000315 2 17 0.000002640 -0.000000001 0.000000093 3 13 -0.000000303 -0.000000091 0.000002380 4 13 -0.000000213 -0.000000277 -0.000002164 5 35 0.000000079 -0.000000139 -0.000000011 6 35 0.000000010 -0.000000001 0.000000018 7 17 -0.000000144 0.000000280 0.000000010 8 17 0.000000128 0.000000224 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002640 RMS 0.000000972 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 --- 0.00061 0.00333 0.00884 0.01201 0.01253 Eigenvalues --- 0.01508 0.01761 0.02280 0.03165 0.04709 Eigenvalues --- 0.05972 0.09536 0.10890 0.13279 0.19663 Eigenvalues --- 0.23538 0.32954 0.33834 Angle between quadratic step and forces= 26.82 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Y1 0.83654 0.00000 0.00000 0.00001 0.00001 0.83655 Z1 -3.10358 0.00000 0.00000 0.00000 0.00000 -3.10359 X2 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 Y2 0.83654 0.00000 0.00000 0.00001 0.00001 0.83655 Z2 3.10359 0.00000 0.00000 0.00000 0.00000 3.10359 X3 3.36170 0.00000 0.00000 0.00000 0.00000 3.36169 Y3 0.88310 0.00000 0.00000 0.00000 0.00000 0.88311 Z3 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 X4 -3.36169 0.00000 0.00000 0.00000 0.00000 -3.36169 Y4 0.88310 0.00000 0.00000 0.00000 0.00000 0.88311 Z4 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 X5 5.54024 0.00000 0.00000 -0.00001 -0.00001 5.54023 Y5 -2.95448 0.00000 0.00000 -0.00001 -0.00001 -2.95448 Z5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 X6 -5.54024 0.00000 0.00000 0.00001 0.00001 -5.54023 Y6 -2.95448 0.00000 0.00000 -0.00001 -0.00001 -2.95448 Z6 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 X7 -5.19660 0.00000 0.00000 -0.00001 -0.00001 -5.19661 Y7 4.57089 0.00000 0.00000 0.00000 0.00000 4.57088 Z7 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 X8 5.19660 0.00000 0.00000 0.00001 0.00001 5.19661 Y8 4.57089 0.00000 0.00000 0.00000 0.00000 4.57089 Z8 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-2.094965D-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 4 freq||0,1|Cl,0.000017,0.442678,-1.642345|Cl,-0.000019,0.442679,1. 642347|Al,1.778933,0.467319,-0.000029|Al,-1.778931,0.467319,0.000029|B r,2.931769,-1.563441,0.000009|Br,-2.931769,-1.563441,-0.000009|Cl,-2.7 4992,2.418809,-0.000006|Cl,2.74992,2.41881,0.000005||Version=EM64W-G09 RevD.01|State=1-A|HF=-90.4728551|RMSD=6.969e-009|RMSF=9.719e-007|ZeroP oint=0.0090353|Thermal=0.0221254|Dipole=0.0000131,-0.3789151,-0.000001 6|DipoleDeriv=-1.2391132,0.0000008,0.0000072,0.0000012,-0.463194,0.005 8195,0.0000114,0.0114198,-0.6094682,-1.2391128,-0.000001,0.0000077,-0. 0000013,-0.463194,-0.0058196,0.0000102,-0.0114199,-0.6094687,2.2952569 ,-0.0697145,-0.0000039,-0.0787503,1.7166481,-0.0000028,-0.0000048,-0.0 000019,1.2711905,2.295256,0.0697148,-0.0000034,0.0787506,1.716649,0.00 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0000002,0.00000014,-0.00000028,0.,-0.00000013,-0.00000022,0.00000001|| |@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS 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 18:01:13 2014.