Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\Week 2\ISOMER4_FREQ.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ----------------------------------------------------------------- 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=2,6=9,38=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 Isomer 4 frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.40251 0.53994 -0.1919 Al 2.13187 -0.24109 -0.24638 Cl 3.54798 1.40636 -0.40676 Cl 0.33005 0.06155 -1.81992 Br 0.42124 0.21953 1.63265 Br -2.96406 -1.19772 -0.13025 Cl -1.9408 2.65055 -0.31721 Cl 2.74025 -2.33308 -0.21412 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 -1.402509 0.539940 -0.191901 2 13 0 2.131871 -0.241091 -0.246378 3 17 0 3.547975 1.406363 -0.406761 4 17 0 0.330046 0.061549 -1.819922 5 35 0 0.421242 0.219532 1.632649 6 35 0 -2.964064 -1.197718 -0.130250 7 17 0 -1.940795 2.650546 -0.317213 8 17 0 2.740248 -2.333076 -0.214123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.620058 0.000000 3 Cl 5.030323 2.178343 0.000000 4 Cl 2.425089 2.411266 3.763059 0.000000 5 Br 2.599560 2.582473 3.917170 3.457387 0.000000 6 Br 2.337030 5.186249 7.018857 3.910487 4.071450 7 Cl 2.181768 4.995317 5.628730 3.757361 3.910372 8 Cl 5.041542 2.178891 3.830527 3.757911 3.912054 6 7 8 6 Br 0.000000 7 Cl 3.986373 0.000000 8 Cl 5.816807 6.838076 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 -1.402509 0.539940 -0.191901 2 13 0 2.131871 -0.241091 -0.246378 3 17 0 3.547975 1.406363 -0.406761 4 17 0 0.330046 0.061549 -1.819922 5 35 0 0.421242 0.219532 1.632649 6 35 0 -2.964064 -1.197718 -0.130250 7 17 0 -1.940795 2.650546 -0.317213 8 17 0 2.740248 -2.333076 -0.214123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200509 0.2451204 0.2148528 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 138.8095132430 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -90.4677144422 A.U. after 13 cycles NFock= 13 Conv=0.81D-09 -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. 12 vectors produced by pass 5 Test12= 3.56D-15 3.70D-09 XBig12= 5.76D-11 1.62D-06. 3 vectors produced by pass 6 Test12= 3.56D-15 3.70D-09 XBig12= 5.10D-14 5.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 135 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 -0.36623 -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 -- 7.61128 8.41205 8.61707 18.68548 19.12842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.308170 -0.073010 -0.002892 0.113515 0.144133 0.347859 2 Al -0.073010 1.263119 0.312523 0.122791 0.154107 -0.003511 3 Cl -0.002892 0.312523 7.041639 -0.012802 -0.015869 0.000000 4 Cl 0.113515 0.122791 -0.012802 7.213086 -0.047401 -0.014894 5 Br 0.144133 0.154107 -0.015869 -0.047401 7.064683 -0.018239 6 Br 0.347859 -0.003511 0.000000 -0.014894 -0.018239 6.939090 7 Cl 0.310921 -0.002861 0.000003 -0.012888 -0.015990 -0.013880 8 Cl -0.002930 0.312145 -0.011956 -0.012938 -0.016027 0.000008 7 8 1 Al 0.310921 -0.002930 2 Al -0.002861 0.312145 3 Cl 0.000003 -0.011956 4 Cl -0.012888 -0.012938 5 Br -0.015990 -0.016027 6 Br -0.013880 0.000008 7 Cl 7.046608 0.000000 8 Cl 0.000000 7.043773 Mulliken charges: 1 1 Al 0.854235 2 Al 0.914699 3 Cl -0.310647 4 Cl -0.348469 5 Br -0.249396 6 Br -0.236434 7 Cl -0.311913 8 Cl -0.312075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.854235 2 Al 0.914699 3 Cl -0.310647 4 Cl -0.348469 5 Br -0.249396 6 Br -0.236434 7 Cl -0.311913 8 Cl -0.312075 APT charges: 1 1 Al 1.742325 2 Al 1.765491 3 Cl -0.529422 4 Cl -0.755835 5 Br -0.696754 6 Br -0.464667 7 Cl -0.533301 8 Cl -0.527837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.742325 2 Al 1.765491 3 Cl -0.529422 4 Cl -0.755835 5 Br -0.696754 6 Br -0.464667 7 Cl -0.533301 8 Cl -0.527837 Electronic spatial extent (au): = 1704.7528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5547 Y= -0.3564 Z= 0.5142 Tot= 0.8361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3812 YY= -117.9513 ZZ= -104.2102 XY= 0.9950 XZ= 0.5789 YZ= 0.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8670 YY= -5.4370 ZZ= 8.3040 XY= 0.9950 XZ= 0.5789 YZ= 0.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -98.9119 YYY= -38.3870 ZZZ= 47.1503 XYY= -33.8226 XXY= -16.0710 XXZ= 20.7315 XZZ= -25.7493 YZZ= -10.1615 YYZ= 19.3065 XYZ= -0.1004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3366.8766 YYYY= -1433.1771 ZZZZ= -677.1563 XXXY= 96.3458 XXXZ= 47.2140 YYYX= 177.3204 YYYZ= 18.3428 ZZZX= 31.1082 ZZZY= 15.3158 XXYY= -846.9109 XXZZ= -619.5814 YYZZ= -340.8492 XXYZ= 11.8829 YYXZ= 11.4713 ZZXY= 30.5944 N-N= 1.388095132430D+02 E-N=-4.563791870280D+02 KE= 3.285090992053D+01 Exact polarizability: 128.734 3.218 112.752 -0.882 -1.507 73.063 Approx polarizability: 156.020 11.969 166.759 -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 0.5387 0.5911 1.5053 Low frequencies --- 16.9747 46.4587 71.6724 Diagonal vibrational polarizability: 144.4234109 72.0061069 68.3347387 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 -- 16.9730 46.4586 71.6724 Red. masses -- 42.7543 40.5087 43.8463 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 -0.03 0.07 0.02 0.01 0.02 -0.13 -0.07 -0.18 0.03 2 13 -0.05 -0.03 0.00 0.01 0.01 0.00 0.23 0.05 0.01 3 17 0.32 -0.34 0.05 0.05 0.03 0.57 0.50 -0.16 0.14 4 17 0.02 0.36 -0.01 0.08 0.10 -0.08 0.09 -0.03 0.10 5 35 0.02 0.26 -0.01 -0.08 -0.07 -0.07 0.14 0.13 -0.07 6 35 0.26 -0.20 -0.04 0.03 0.01 0.33 -0.41 0.09 -0.04 7 17 -0.38 -0.02 0.10 -0.01 -0.01 -0.52 -0.43 -0.27 0.07 8 17 -0.52 -0.17 -0.05 -0.02 -0.01 -0.48 0.32 0.07 -0.08 4 5 6 A A A Frequencies -- 79.0093 90.1507 95.8543 Red. masses -- 44.4979 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 0.01 -0.11 0.12 0.00 -0.30 0.00 0.03 0.03 0.26 2 13 -0.07 -0.08 0.02 0.05 0.36 -0.02 0.03 0.03 0.15 3 17 -0.22 0.07 0.30 0.28 0.16 -0.07 -0.01 0.01 -0.38 4 17 -0.16 -0.48 0.09 0.06 0.17 -0.06 0.00 0.13 0.33 5 35 0.13 0.39 0.12 0.02 -0.03 0.03 0.09 -0.10 0.40 6 35 -0.03 -0.09 -0.18 -0.21 -0.15 0.03 -0.01 0.05 -0.15 7 17 0.29 -0.04 0.11 0.52 -0.18 -0.05 -0.17 -0.07 -0.55 8 17 -0.09 -0.09 -0.46 -0.47 0.21 0.07 -0.06 0.00 -0.29 7 8 9 A A A Frequencies -- 107.3476 131.5557 138.2569 Red. masses -- 41.2509 34.1678 37.1580 Frc consts -- 0.2801 0.3484 0.4185 IR Inten -- 12.4330 5.0452 12.9283 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 -0.09 -0.01 0.19 -0.11 -0.46 -0.03 -0.14 -0.03 2 13 0.10 -0.05 -0.09 0.15 -0.01 0.44 -0.05 -0.32 0.05 3 17 -0.35 0.36 0.19 -0.05 0.11 -0.27 -0.38 -0.08 -0.04 4 17 0.15 -0.02 -0.13 0.42 -0.11 -0.01 0.18 0.64 -0.03 5 35 0.34 -0.08 -0.06 -0.21 0.06 0.06 0.06 0.17 0.00 6 35 -0.04 0.17 -0.02 0.01 0.10 0.08 -0.17 -0.11 0.02 7 17 -0.31 -0.24 -0.04 -0.08 -0.16 0.25 0.23 -0.08 -0.04 8 17 -0.43 -0.20 0.23 -0.10 -0.10 -0.27 0.28 -0.26 0.03 10 11 12 A A A Frequencies -- 171.0604 179.5537 231.4504 Red. masses -- 36.5434 34.0642 40.0923 Frc consts -- 0.6300 0.6470 1.2654 IR Inten -- 3.1224 23.4723 11.9405 Atom AN X Y Z X Y Z X Y Z 1 13 -0.35 0.21 -0.20 0.05 0.00 0.59 0.15 -0.22 0.11 2 13 0.28 -0.02 0.39 0.33 -0.10 -0.41 -0.13 0.04 0.37 3 17 0.02 0.21 -0.04 0.04 0.24 -0.05 -0.09 -0.13 -0.01 4 17 -0.02 -0.03 0.45 0.26 -0.03 0.26 -0.35 0.14 0.44 5 35 0.15 -0.06 -0.22 -0.27 0.06 -0.14 -0.02 0.00 -0.31 6 35 -0.08 -0.18 0.00 0.02 0.01 0.00 0.16 0.19 -0.03 7 17 0.01 0.40 -0.03 0.03 -0.04 -0.01 0.12 -0.45 -0.03 8 17 -0.11 -0.18 -0.03 -0.05 -0.24 -0.02 -0.01 0.14 -0.02 13 14 15 A A A Frequencies -- 259.0818 332.3574 391.7251 Red. masses -- 34.4341 29.9036 30.5339 Frc consts -- 1.3618 1.9462 2.7606 IR Inten -- 62.6966 142.2683 283.1542 Atom AN X Y Z X Y Z X Y Z 1 13 -0.04 0.07 0.27 0.13 0.06 0.56 0.86 0.07 -0.08 2 13 -0.39 0.09 0.04 0.05 0.02 0.61 0.20 -0.05 -0.06 3 17 -0.24 -0.32 -0.01 0.06 0.07 -0.05 -0.10 -0.12 0.02 4 17 0.60 -0.13 0.12 -0.07 -0.02 -0.49 -0.16 0.03 0.14 5 35 0.09 -0.03 -0.13 -0.01 0.00 -0.10 -0.05 0.00 -0.02 6 35 -0.05 -0.05 0.00 -0.04 -0.04 -0.02 -0.14 -0.15 0.00 7 17 -0.04 0.11 0.00 -0.03 0.08 -0.05 -0.08 0.23 -0.01 8 17 -0.09 0.39 -0.05 0.02 -0.09 -0.05 -0.05 0.17 0.00 16 17 18 A A A Frequencies -- 454.0808 534.2812 571.5103 Red. masses -- 29.6906 29.4090 29.0900 Frc consts -- 3.6069 4.9462 5.5981 IR Inten -- 76.8920 81.3824 140.4384 Atom AN X Y Z X Y Z X Y Z 1 13 -0.30 -0.05 0.04 0.02 0.86 -0.04 0.01 0.12 -0.01 2 13 0.75 -0.16 0.01 0.01 -0.12 0.01 0.18 0.83 -0.04 3 17 -0.26 -0.28 0.03 0.03 0.03 0.00 -0.23 -0.28 0.03 4 17 -0.06 0.01 -0.13 0.00 -0.02 -0.02 0.00 -0.02 0.00 5 35 -0.01 0.01 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 6 35 0.04 0.04 0.00 -0.07 -0.08 0.00 -0.01 -0.01 0.00 7 17 0.02 -0.03 0.00 0.11 -0.47 0.03 0.01 -0.06 0.00 8 17 -0.12 0.36 -0.01 -0.02 0.06 0.00 0.09 -0.35 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 -- 3470.316377362.672488399.89480 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 0.767510D+17 16.885084 38.879343 Total V=0 0.942579D+21 20.974318 48.295151 Vib (Bot) 0.564587D+02 1.751731 4.033509 Vib (Bot) 1 0.122057D+02 1.086562 2.501902 Vib (Bot) 2 0.445110D+01 0.648467 1.493150 Vib (Bot) 3 0.287692D+01 0.458927 1.056719 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 0.330965 0.762076 Vib (Bot) 7 0.190899D+01 0.280804 0.646576 Vib (Bot) 8 0.154904D+01 0.190064 0.437638 Vib (Bot) 9 0.147140D+01 0.167730 0.386212 Vib (Bot) 10 0.117769D+01 0.071031 0.163555 Vib (Bot) 11 0.111878D+01 0.048746 0.112242 Vib (Bot) 12 0.850433D+00 -0.070360 -0.162009 Vib (Bot) 13 0.750031D+00 -0.124921 -0.287641 Vib (Bot) 14 0.561368D+00 -0.250752 -0.577379 Vib (Bot) 15 0.457742D+00 -0.339379 -0.781449 Vib (Bot) 16 0.376405D+00 -0.424345 -0.977090 Vib (Bot) 17 0.298140D+00 -0.525580 -1.210193 Vib (Bot) 18 0.268894D+00 -0.570419 -1.313438 Vib (V=0) 0.693369D+06 5.840964 13.449317 Vib (V=0) 1 0.127159D+02 1.104348 2.542855 Vib (V=0) 2 0.497909D+01 0.697150 1.605247 Vib (V=0) 3 0.342004D+01 0.534032 1.229653 Vib (V=0) 4 0.315449D+01 0.498929 1.148826 Vib (V=0) 5 0.283479D+01 0.452521 1.041968 Vib (V=0) 6 0.270028D+01 0.431409 0.993357 Vib (V=0) 7 0.247339D+01 0.393292 0.905588 Vib (V=0) 8 0.212774D+01 0.327918 0.755060 Vib (V=0) 9 0.205403D+01 0.312607 0.719804 Vib (V=0) 10 0.177943D+01 0.250282 0.576296 Vib (V=0) 11 0.172543D+01 0.236897 0.545476 Vib (V=0) 12 0.148653D+01 0.172173 0.396443 Vib (V=0) 13 0.140141D+01 0.146566 0.337481 Vib (V=0) 14 0.125175D+01 0.097519 0.224546 Vib (V=0) 15 0.117789D+01 0.071103 0.163720 Vib (V=0) 16 0.112584D+01 0.051478 0.118533 Vib (V=0) 17 0.108214D+01 0.034284 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 0.000000285 0.000000408 -0.000000413 2 13 -0.000000079 -0.000000649 0.000000523 3 17 0.000000096 -0.000000099 0.000002021 4 17 0.000001025 0.000001827 -0.000000130 5 35 -0.000001410 -0.000001600 0.000000012 6 35 -0.000000152 0.000000144 -0.000001765 7 17 0.000000249 0.000000261 0.000000797 8 17 -0.000000014 -0.000000293 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002021 RMS 0.000000896 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= 76.88 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 -2.65036 0.00000 0.00000 0.00000 0.00000 -2.65035 Y1 1.02034 0.00000 0.00000 0.00002 0.00001 1.02035 Z1 -0.36264 0.00000 0.00000 -0.00002 -0.00002 -0.36266 X2 4.02865 0.00000 0.00000 0.00000 0.00000 4.02865 Y2 -0.45560 0.00000 0.00000 -0.00002 -0.00002 -0.45561 Z2 -0.46559 0.00000 0.00000 0.00001 0.00001 -0.46557 X3 6.70470 0.00000 0.00000 0.00000 0.00000 6.70470 Y3 2.65764 0.00000 0.00000 -0.00002 -0.00001 2.65763 Z3 -0.76867 0.00000 0.00000 0.00003 0.00003 -0.76864 X4 0.62370 0.00000 0.00000 0.00002 0.00002 0.62372 Y4 0.11631 0.00000 0.00000 0.00006 0.00006 0.11637 Z4 -3.43915 0.00000 0.00000 -0.00001 -0.00001 -3.43916 X5 0.79603 0.00000 0.00000 -0.00002 -0.00002 0.79601 Y5 0.41486 0.00000 0.00000 -0.00002 -0.00002 0.41483 Z5 3.08526 0.00000 0.00000 0.00000 0.00000 3.08526 X6 -5.60127 0.00000 0.00000 0.00003 0.00003 -5.60124 Y6 -2.26336 0.00000 0.00000 -0.00001 -0.00001 -2.26337 Z6 -0.24614 0.00000 0.00000 0.00008 0.00008 -0.24606 X7 -3.66757 0.00000 0.00000 -0.00003 -0.00003 -3.66760 Y7 5.00881 0.00000 0.00000 0.00000 0.00000 5.00881 Z7 -0.59945 0.00000 0.00000 -0.00006 -0.00006 -0.59950 X8 5.17832 0.00000 0.00000 0.00000 0.00000 5.17832 Y8 -4.40887 0.00000 0.00000 -0.00002 -0.00002 -4.40889 Z8 -0.40463 0.00000 0.00000 -0.00004 -0.00004 -0.40467 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-6.214326D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|LANL2DZ|Al2Br2Cl4|CKL211|03 -Mar-2014|0||# freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf= conver=9||Al2Cl4Br2 Isomer 4 frequency||0,1|Al,-1.402509,0.53994,-0.19 1901|Al,2.131871,-0.241091,-0.246378|Cl,3.547975,1.406363,-0.406761|Cl ,0.330046,0.061549,-1.819922|Br,0.421242,0.219532,1.632649|Br,-2.96406 4,-1.197718,-0.13025|Cl,-1.940795,2.650546,-0.317213|Cl,2.740248,-2.33 3076,-0.214123||Version=EM64W-G09RevD.01|State=1-A|HF=-90.4677144|RMSD =8.068e-010|RMSF=8.963e-007|ZeroPoint=0.0088903|Thermal=0.0221172|Dipo le=-0.2182183,-0.1402148,0.2022902|DipoleDeriv=2.2563156,-0.0218072,0. 0956592,-0.0418131,1.655571,-0.0371545,0.117846,-0.0389092,1.3150881,2 .2643961,-0.1182085,-0.1323947,-0.1459525,1.6402777,0.0166989,-0.15732 09,0.0198012,1.3917987,-0.6470429,-0.0866069,0.0369571,-0.1797968,-0.5 557147,0.0262519,0.0467735,0.0137266,-0.3855083,-1.1468967,0.1203264,0 .0207918,0.1362779,-0.4705634,-0.0126298,0.0176315,-0.0085979,-0.65004 48,-1.0909047,0.1282753,-0.0101108,0.1434938,-0.3809906,-0.0130828,-0. 0071487,-0.0179118,-0.618366,-0.584634,-0.1379505,-0.0136393,-0.227438 6,-0.5140031,0.000248,-0.0127225,0.0072544,-0.2953644,-0.5184084,0.049 0047,-0.0162693,0.1403035,-0.7070507,0.0343775,-0.028648,0.0286273,-0. 3744447,-0.5328251,0.0669669,0.019006,0.1749259,-0.6675261,-0.0147091, 0.0235892,-0.0039907,-0.3831587|Polar=128.7339499,3.2184836,112.751937 2,-0.8818022,-1.5071231,73.0625184|PG=C01 [X(Al2Br2Cl4)]|NImag=0||0.12 522468,0.01335369,0.20764152,-0.00369770,-0.00712225,0.05107502,-0.019 18491,0.00534893,0.00265292,0.13873001,0.00574854,0.00526435,0.0004859 2,0.01968796,0.22444811,-0.00081461,0.00125747,0.02696441,-0.00214227, -0.00849928,0.05534433,0.00264312,-0.00056568,-0.00014408,-0.06053566, -0.06475613,0.00599602,0.06594613,0.00080473,-0.00151308,0.00001037,-0 .06148897,-0.08338881,0.00691643,0.06722654,0.08616545,-0.00010420,-0. 00006466,-0.00348021,0.00642716,0.00766619,-0.00774205,-0.00673703,-0. 00773771,0.00667176,-0.02416193,0.00409358,0.00789784,-0.02696549,0.00 351817,-0.00921803,-0.00427348,-0.00116697,-0.00445257,0.05640205,0.00 443377,-0.00929459,-0.00289796,0.00288367,-0.00891702,0.00072667,-0.00 234295,0.00089698,-0.00093220,-0.00944318,0.01548373,0.02090467,-0.006 04420,-0.03094464,-0.02307338,0.00364682,-0.03164594,-0.00069905,0.000 75192,0.00107698,0.00242732,0.00319306,0.07656300,-0.01952359,0.002557 67,-0.00691262,-0.01931922,0.00302952,0.00692025,-0.00355633,-0.001029 10,0.00454084,0.00704047,-0.00083607,-0.00045954,0.04257064,0.00182900 ,-0.00704574,0.00044271,0.00361309,-0.00777240,-0.00259866,-0.00200815 ,0.00072423,0.00110970,-0.00084052,0.00348767,-0.00091903,-0.00702133, 0.01274489,-0.01593337,0.00263713,-0.02672461,0.01669439,-0.00462379,- 0.02922112,0.00156950,-0.00048449,0.00022285,-0.00075965,-0.00097325,- 0.01754214,-0.00031849,0.00283633,0.07199434,-0.05246356,-0.05387625,0 .00209025,0.00243257,-0.00083906,-0.00012664,-0.00051849,-0.00017201,0 .00005743,-0.00401837,-0.00197128,0.00107506,-0.00386905,-0.00197451,- 0.00106632,0.05828984,-0.05144663,-0.06645850,0.00239232,0.00096957,-0 .00146662,-0.00023625,-0.00024890,0.00013043,0.00004198,-0.00079575,0. 00079322,-0.00059592,-0.00135971,0.00056473,0.00046033,0.05666439,0.06 923424,0.00145247,0.00188296,-0.00617489,-0.00026372,-0.00007736,-0.00 311253,0.00001792,0.00000430,0.00045624,0.00437858,0.00090788,0.000634 33,-0.00386222,-0.00089693,0.00047556,-0.00193264,-0.00224846,0.005190 50,-0.01434394,0.02996291,-0.00172416,0.00176072,-0.00098117,-0.000022 80,-0.00040206,-0.00000092,0.00003631,-0.00179953,0.00363382,0.0010588 2,-0.00172329,0.00322380,-0.00154708,0.00050165,-0.00373391,0.00019902 ,0.01623685,0.02769808,-0.12789483,0.00685919,-0.00234903,-0.00078646, 0.00004870,0.00044514,0.00055115,-0.00007034,0.00245589,-0.00137833,0. 00019836,0.00214192,-0.00126077,0.00025022,0.00171345,-0.00330344,0.00 039594,-0.03251710,0.13421725,-0.00185876,0.00761219,-0.00722211,-0.00 010856,-0.00004930,-0.00348949,-0.00003361,-0.00004662,0.00047170,0.00 358706,-0.00285130,0.00091116,-0.00343183,0.00281709,0.00037864,-0.000 13285,0.00014631,0.00212476,0.00198912,-0.00767434,0.00631642,0.001810 13,-0.00087486,-0.00016246,-0.01691801,0.03459216,-0.00059192,0.000696 78,-0.00417331,0.00023206,-0.00222371,0.00364222,-0.00123390,-0.001619 63,0.00317862,0.00136103,-0.00035458,-0.00004906,0.00001060,-0.0002303 9,0.00041165,-0.00001057,0.01883942,-0.00242118,-0.00069913,-0.0001703 1,0.03133479,-0.12738115,0.00238492,0.00225011,-0.00356635,-0.00001296 ,0.00217877,-0.00107167,-0.00023102,0.00251710,-0.00144260,-0.00010248 ,0.00045527,0.00050593,0.00003168,0.00041257,-0.00014457,0.00004596,-0 .03672743,0.13379955,0.00005150,-0.00015862,-0.00349298,-0.00018654,0. 00145080,-0.00709760,0.00003033,0.00058580,0.00232272,-0.00386054,0.00 282710,0.00094724,0.00352361,-0.00279122,0.00041648,0.00003571,0.00003 968,0.00040603,0.00001077,-0.00000773,0.00050892,0.00039516,-0.0019457 9,0.00598918||-0.00000029,-0.00000041,0.00000041,0.00000008,0.00000065 ,-0.00000052,-0.00000010,0.00000010,-0.00000202,-0.00000103,-0.0000018 3,0.00000013,0.00000141,0.00000160,-0.00000001,0.00000015,-0.00000014, 0.00000176,-0.00000025,-0.00000026,-0.00000080,0.00000001,0.00000029,0 .00000104|||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:58:01 2014.