Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6044. 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\ISOMER2_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 2 frequency ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.77893 0.46732 Al 0. -1.77893 0.46732 Cl 0. -2.74992 2.41881 Cl 0. 2.74992 2.41881 Cl 1.64235 0. 0.44268 Cl -1.64235 0. 0.44268 Br 0. -2.93177 -1.56344 Br 0. 2.93177 -1.56344 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 0.000000 1.778932 0.467318 2 13 0 0.000000 -1.778932 0.467318 3 17 0 0.000000 -2.749919 2.418809 4 17 0 0.000000 2.749919 2.418809 5 17 0 1.642346 0.000000 0.442677 6 17 0 -1.642346 0.000000 0.442677 7 35 0 0.000000 -2.931772 -1.563440 8 35 0 0.000000 2.931772 -1.563440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557864 0.000000 3 Cl 4.931410 2.179709 0.000000 4 Cl 2.179709 4.931410 5.499838 0.000000 5 Cl 2.421261 2.421261 3.763569 3.763569 0.000000 6 Cl 2.421261 2.421261 3.763569 3.763569 3.284692 7 Br 5.129787 2.335170 3.986399 6.938294 3.913706 8 Br 2.335170 5.129787 6.938294 3.986399 3.913706 6 7 8 6 Cl 0.000000 7 Br 3.913706 0.000000 8 Br 3.913706 5.863544 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.778932 0.467318 2 13 0 0.000000 -1.778932 0.467318 3 17 0 0.000000 -2.749919 2.418809 4 17 0 0.000000 2.749919 2.418809 5 17 0 1.642346 0.000000 0.442677 6 17 0 -1.642346 0.000000 0.442677 7 35 0 0.000000 -2.931772 -1.563440 8 35 0 0.000000 2.931772 -1.563440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014600 0.2251193 0.1757554 Standard basis: LANL2DZ (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 20 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8253096208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 24 8 12 20 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 12 20 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089820. 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) = -90.4728551347 A.U. after 13 cycles NFock= 13 Conv=0.62D-09 -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 4 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 symmetry-blocked form, NReq=3057993. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.42D+02 5.86D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.32D+01 9.49D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 1.36D-01 9.26D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 1.03D-03 9.86D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 2.47D-06 2.94D-04. 13 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 3.62D-09 1.40D-05. 5 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 4.01D-12 4.63D-07. 3 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 5.60D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 96 with 15 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 (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. 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 Al 1.264543 -0.068103 -0.002889 0.315130 0.121539 0.121539 2 Al -0.068103 1.264543 0.315130 -0.002889 0.121539 0.121539 3 Cl -0.002889 0.315130 7.039901 0.000001 -0.012972 -0.012972 4 Cl 0.315130 -0.002889 0.000001 7.039901 -0.012972 -0.012972 5 Cl 0.121539 0.121539 -0.012972 -0.012972 7.206387 -0.043814 6 Cl 0.121539 0.121539 -0.012972 -0.012972 -0.043814 7.206387 7 Br -0.003604 0.351337 -0.013947 0.000000 -0.015116 -0.015116 8 Br 0.351337 -0.003604 0.000000 -0.013947 -0.015116 -0.015116 7 8 1 Al -0.003604 0.351337 2 Al 0.351337 -0.003604 3 Cl -0.013947 0.000000 4 Cl 0.000000 -0.013947 5 Cl -0.015116 -0.015116 6 Cl -0.015116 -0.015116 7 Br 6.935211 0.000015 8 Br 0.000015 6.935211 Mulliken charges: 1 1 Al 0.900507 2 Al 0.900507 3 Cl -0.312252 4 Cl -0.312252 5 Cl -0.349477 6 Cl -0.349477 7 Br -0.238779 8 Br -0.238779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900507 2 Al 0.900507 3 Cl -0.312252 4 Cl -0.312252 5 Cl -0.349477 6 Cl -0.349477 7 Br -0.238779 8 Br -0.238779 APT charges: 1 1 Al 1.761032 2 Al 1.761032 3 Cl -0.530979 4 Cl -0.530979 5 Cl -0.770592 6 Cl -0.770592 7 Br -0.459461 8 Br -0.459461 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.761032 2 Al 1.761032 3 Cl -0.530979 4 Cl -0.530979 5 Cl -0.770592 6 Cl -0.770592 7 Br -0.459461 8 Br -0.459461 Electronic spatial extent (au): = 1688.8696 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9631 Tot= 0.9631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.9379 YY= -113.5279 ZZ= -116.7764 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8095 YY= -1.7805 ZZ= -5.0290 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -122.6809 XYY= 0.0000 XXY= 0.0000 XXZ= -31.8397 XZZ= 0.0000 YZZ= 0.0000 YYZ= -46.5792 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -554.5779 YYYY= -3435.3013 ZZZZ= -1562.1631 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -616.6260 XXZZ= -345.0554 YYZZ= -893.3869 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.398253096208D+02 E-N=-4.584026760724D+02 KE= 3.285451583146D+01 Symmetry A1 KE= 1.161037153476D+01 Symmetry A2 KE= 4.537163121508D+00 Symmetry B1 KE= 7.665501981415D+00 Symmetry B2 KE= 9.041479193776D+00 Exact polarizability: 63.599 0.000 121.291 0.000 0.000 122.776 Approx polarizability: 86.737 0.000 140.567 0.000 0.000 183.837 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0000 0.0000 1.1304 1.5700 2.8318 Low frequencies --- 17.4806 42.2308 69.7910 Diagonal vibrational polarizability: 60.7487504 141.8895405 62.3867581 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 A1 A2 A1 Frequencies -- 17.4806 42.2308 69.7910 Red. masses -- 51.8302 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 13 0.00 0.00 0.09 -0.12 0.00 0.00 0.00 -0.11 0.03 2 13 0.00 0.00 0.09 0.12 0.00 0.00 0.00 0.11 0.03 3 17 0.00 -0.38 -0.11 0.62 0.00 0.00 0.00 0.56 0.24 4 17 0.00 0.38 -0.11 -0.62 0.00 0.00 0.00 -0.56 0.24 5 17 0.00 0.00 0.38 0.00 0.11 0.00 0.08 0.00 -0.13 6 17 0.00 0.00 0.38 0.00 -0.11 0.00 -0.08 0.00 -0.13 7 35 0.00 0.41 -0.15 -0.31 0.00 0.00 0.00 0.29 -0.06 8 35 0.00 -0.41 -0.15 0.31 0.00 0.00 0.00 -0.29 -0.06 4 5 6 B2 B1 B2 Frequencies -- 83.6800 89.2925 106.1969 Red. masses -- 42.0602 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 13 0.00 0.13 0.36 0.22 0.00 0.00 0.00 0.30 0.04 2 13 0.00 0.13 -0.36 0.22 0.00 0.00 0.00 0.30 -0.04 3 17 0.00 0.42 -0.23 0.00 0.00 0.00 0.00 -0.35 -0.37 4 17 0.00 0.42 0.23 0.00 0.00 0.00 0.00 -0.35 0.37 5 17 0.00 0.14 0.00 0.30 0.00 0.57 0.00 0.31 0.00 6 17 0.00 0.14 0.00 0.30 0.00 -0.57 0.00 0.31 0.00 7 35 0.00 -0.29 -0.15 -0.21 0.00 0.00 0.00 -0.08 0.21 8 35 0.00 -0.29 0.15 -0.21 0.00 0.00 0.00 -0.08 -0.21 7 8 9 B1 A2 A1 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 13 -0.26 0.00 0.00 0.56 0.00 0.00 0.00 0.05 -0.15 2 13 -0.26 0.00 0.00 -0.56 0.00 0.00 0.00 -0.05 -0.15 3 17 0.43 0.00 0.00 0.25 0.00 0.00 0.00 0.29 0.01 4 17 0.43 0.00 0.00 -0.25 0.00 0.00 0.00 -0.29 0.01 5 17 -0.37 0.00 0.33 0.00 -0.33 0.00 -0.01 0.00 0.57 6 17 -0.37 0.00 -0.33 0.00 0.33 0.00 0.01 0.00 0.57 7 35 0.06 0.00 0.00 0.09 0.00 0.00 0.00 -0.17 -0.20 8 35 0.06 0.00 0.00 -0.09 0.00 0.00 0.00 0.17 -0.20 10 11 12 A1 A2 B2 Frequencies -- 180.0674 220.5741 249.7767 Red. masses -- 35.4235 31.7171 38.5917 Frc consts -- 0.6767 0.9092 1.4186 IR Inten -- 2.4600 0.0000 40.1022 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.38 0.17 0.45 0.00 0.00 0.00 -0.11 -0.17 2 13 0.00 -0.38 0.17 -0.45 0.00 0.00 0.00 -0.11 0.17 3 17 0.00 -0.12 0.42 -0.05 0.00 0.00 0.00 -0.19 0.33 4 17 0.00 0.12 0.42 0.05 0.00 0.00 0.00 -0.19 -0.33 5 17 -0.29 0.00 -0.12 0.00 0.54 0.00 0.00 0.52 0.00 6 17 0.29 0.00 -0.12 0.00 -0.54 0.00 0.00 0.52 0.00 7 35 0.00 -0.03 -0.19 -0.02 0.00 0.00 0.00 -0.11 -0.19 8 35 0.00 0.03 -0.19 0.02 0.00 0.00 0.00 -0.11 0.19 13 14 15 A1 B1 B2 Frequencies -- 272.7278 346.5519 387.5324 Red. masses -- 36.5747 29.3147 30.4138 Frc consts -- 1.6028 2.0743 2.6911 IR Inten -- 2.1168 135.4620 419.0275 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.03 0.12 0.60 0.00 0.00 0.00 0.61 -0.19 2 13 0.00 0.03 0.12 0.60 0.00 0.00 0.00 0.61 0.19 3 17 0.00 -0.15 0.23 -0.04 0.00 0.00 0.00 -0.09 0.15 4 17 0.00 0.15 0.23 -0.04 0.00 0.00 0.00 -0.09 -0.15 5 17 0.62 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 6 17 -0.62 0.00 -0.04 -0.38 0.00 0.00 0.00 -0.21 0.00 7 35 0.00 -0.07 -0.13 -0.02 0.00 0.00 0.00 -0.07 -0.13 8 35 0.00 0.07 -0.13 -0.02 0.00 0.00 0.00 -0.07 0.13 16 17 18 A1 B2 A1 Frequencies -- 434.1561 532.1246 545.2359 Red. masses -- 29.4432 29.4526 29.2825 Frc consts -- 3.2698 4.9136 5.1289 IR Inten -- 20.5990 13.3951 220.8248 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.63 -0.20 0.00 0.11 0.60 0.00 0.14 0.60 2 13 0.00 -0.63 -0.20 0.00 0.11 -0.60 0.00 -0.14 0.60 3 17 0.00 0.08 -0.10 0.00 -0.15 0.31 0.00 0.14 -0.30 4 17 0.00 -0.08 -0.10 0.00 -0.15 -0.31 0.00 -0.14 -0.30 5 17 0.18 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 -0.02 6 17 -0.18 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 -0.02 7 35 0.00 0.07 0.11 0.00 0.04 0.07 0.00 -0.03 -0.06 8 35 0.00 -0.07 0.11 0.00 0.04 -0.07 0.00 0.03 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3598.973198016.82194********** X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02407 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= -0.035772 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= -90.508627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.884 37.494 123.843 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.671 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 0.284426D+17 16.453970 37.886665 Total V=0 0.407305D+21 20.609920 47.456095 Vib (Bot) 0.356157D+02 1.551642 3.572787 Vib (Bot) 1 0.118510D+02 1.073756 2.472415 Vib (Bot) 2 0.489848D+01 0.690061 1.588925 Vib (Bot) 3 0.295524D+01 0.470592 1.083578 Vib (Bot) 4 0.245965D+01 0.390874 0.900020 Vib (Bot) 5 0.230288D+01 0.362272 0.834162 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 0.167350 0.385337 Vib (Bot) 9 0.141380D+01 0.150388 0.346281 Vib (Bot) 10 0.111539D+01 0.047428 0.109208 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 -0.333404 -0.767690 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) 0.510026D+06 5.707592 13.142217 Vib (V=0) 1 0.123616D+02 1.092074 2.514593 Vib (V=0) 2 0.542393D+01 0.734314 1.690821 Vib (V=0) 3 0.349723D+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 1.049611 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 0.308077D+07 6.488660 14.940692 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000000044 -0.000000115 2 13 0.000000000 0.000000044 -0.000000115 3 17 0.000000000 -0.000000129 0.000000266 4 17 0.000000000 0.000000129 0.000000266 5 17 0.000000187 0.000000000 -0.000000025 6 17 -0.000000187 0.000000000 -0.000000025 7 35 0.000000000 -0.000000026 -0.000000126 8 35 0.000000000 0.000000026 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000266 RMS 0.000000114 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= 80.61 degrees. ClnCor: largest displacement from symmetrization is 6.34D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.96D-30 for atom 5. 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 3.36169 0.00000 0.00000 0.00000 0.00000 3.36169 Z1 0.88310 0.00000 0.00000 0.00000 0.00000 0.88310 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.36169 0.00000 0.00000 0.00000 0.00000 -3.36169 Z2 0.88310 0.00000 0.00000 0.00000 0.00000 0.88310 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 -5.19659 0.00000 0.00000 -0.00001 -0.00001 -5.19661 Z3 4.57089 0.00000 0.00000 0.00000 0.00000 4.57088 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 5.19659 0.00000 0.00000 0.00001 0.00001 5.19661 Z4 4.57089 0.00000 0.00000 0.00000 0.00000 4.57088 X5 3.10358 0.00000 0.00000 0.00000 0.00000 3.10359 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 0.83654 0.00000 0.00000 0.00001 0.00001 0.83655 X6 -3.10358 0.00000 0.00000 0.00000 0.00000 -3.10359 Y6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z6 0.83654 0.00000 0.00000 0.00001 0.00001 0.83655 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -5.54025 0.00000 0.00000 0.00002 0.00002 -5.54023 Z7 -2.95447 0.00000 0.00000 -0.00001 -0.00001 -2.95448 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 5.54025 0.00000 0.00000 -0.00002 -0.00002 5.54023 Z8 -2.95447 0.00000 0.00000 -0.00001 -0.00001 -2.95448 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-1.555773D-12 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 2 frequency||0,1|Al,0.,1.778932,0.467318|Al ,0.,-1.778932,0.467318|Cl,0.,-2.749919,2.418809|Cl,0.,2.749919,2.41880 9|Cl,1.642346,0.,0.442677|Cl,-1.642346,0.,0.442677|Br,0.,-2.931772,-1. 56344|Br,0.,2.931772,-1.56344||Version=EM64W-G09RevD.01|State=1-A1|HF= -90.4728551|RMSD=6.221e-010|RMSF=1.136e-007|ZeroPoint=0.0090353|Therma l=0.0221254|Dipole=0.,0.,-0.3789183|DipoleDeriv=1.2711903,0.,0.,0.,2.2 952572,-0.0697147,0.,-0.0787505,1.7166486,1.2711903,0.,0.,0.,2.2952572 ,0.0697147,0.,0.0787505,1.7166486,-0.368815,0.,0.,0.,-0.5593113,0.0789 202,0.,0.1561942,-0.6648108,-0.368815,0.,0.,0.,-0.5593114,-0.0789202,0 .,-0.1561942,-0.6648108,-0.6094685,0.,-0.0114196,0.,-1.2391133,0.,-0.0 058194,0.,-0.463194,-0.6094685,0.,0.0114196,0.,-1.2391133,0.,0.0058194 ,0.,-0.463194,-0.2929067,0.,0.,0.,-0.4968326,-0.1202123,0.,-0.2107568, -0.5886438,-0.2929067,0.,0.,0.,-0.4968326,0.1202123,0.,0.2107569,-0.58 86438|Polar=63.5986269,0.,121.2911729,0.,0.,122.7759683|PG=C02V [SGV(A l2Br2Cl2),SGV'(Cl2)]|NImag=0||0.05517598,0.,0.13320664,0.,0.00515719,0 .21360859,0.02690121,0.,0.,0.05517598,0.,-0.02412253,0.00060471,0.,0.1 3320664,0.,-0.00060471,0.00737966,0.,-0.00515719,0.21360859,-0.0032926 3,0.,0.,-0.00702118,0.,0.,0.00586532,0.,0.00260228,-0.00041255,0.,-0.0 3162718,0.05094666,0.,0.03525731,0.,-0.00178320,-0.00149678,0.,0.04928 046,-0.11236991,0.,-0.05448956,0.11696067,-0.00702118,0.,0.,-0.0032926 3,0.,0.,0.00042559,0.,0.,0.00586532,0.,-0.03162718,-0.05094666,0.,0.00 260228,0.00041255,0.,-0.00046279,0.00018074,0.,0.03525731,0.,-0.049280 46,-0.11236991,0.,0.00178320,-0.00149678,0.,-0.00018074,0.00062973,0., 0.05448956,0.11696067,-0.03125106,0.02166884,0.00049562,-0.03125106,-0 .02166884,0.00049562,0.00071203,-0.00128254,-0.00033364,0.00071203,0.0 0128254,-0.00033364,0.07987274,0.00921704,-0.02559573,-0.00026407,-0.0 0921704,-0.02559573,0.00026407,-0.00412266,-0.00305061,0.00198033,0.00 412266,-0.00305061,-0.00198032,0.,0.05585406,0.00006834,0.00017697,-0. 00858029,0.00006834,-0.00017697,-0.00858029,0.00211878,0.00329574,-0.0 0007025,0.00211878,-0.00329574,-0.00007025,-0.00087000,0.,0.01352063,- 0.03125106,-0.02166884,-0.00049562,-0.03125106,0.02166884,-0.00049562, 0.00071203,0.00128254,0.00033364,0.00071203,-0.00128254,0.00033364,-0. 02001197,0.,0.00014128,0.07987274,-0.00921704,-0.02559573,-0.00026407, 0.00921704,-0.02559573,0.00026407,0.00412266,-0.00305061,0.00198032,-0 .00412266,-0.00305061,-0.00198033,0.,0.00797566,0.,0.,0.05585406,-0.00 006834,0.00017697,-0.00858029,-0.00006834,-0.00017697,-0.00858029,-0.0 0211878,0.00329574,-0.00007025,-0.00211878,-0.00329574,-0.00007025,-0. 00014128,0.,0.00393486,0.00087000,0.,0.01352063,-0.00296008,0.,0.,-0.0 0630120,0.,0.,0.00218918,0.,0.,0.00040965,0.,0.,0.00060864,-0.00394765 ,-0.00182276,0.00060864,0.00394765,0.00182276,0.00511681,0.,0.00245375 ,-0.00002208,0.,-0.03132149,-0.04614753,0.,0.00073091,0.00255688,0.,-0 .00039930,-0.00029403,-0.00114742,-0.00326852,-0.00294515,0.00114742,- 0.00326852,-0.00294515,0.,0.03544965,0.,0.00200355,-0.00135310,0.,-0.0 4415369,-0.08860788,0.,-0.00283050,-0.00363213,0.,-0.00037521,0.000048 91,0.00034366,-0.00198505,-0.00007721,-0.00034366,-0.00198505,-0.00007 721,0.,0.04956151,0.09318165,-0.00630120,0.,0.,-0.00296008,0.,0.,0.000 40965,0.,0.,0.00218918,0.,0.,0.00060864,0.00394765,-0.00182276,0.00060 864,-0.00394765,0.00182276,0.00032837,0.,0.,0.00511681,0.,-0.03132149, 0.04614753,0.,0.00245375,0.00002208,0.,-0.00039930,0.00029403,0.,0.000 73091,-0.00255688,0.00114742,-0.00326852,0.00294515,-0.00114742,-0.003 26852,0.00294515,0.,-0.00037648,-0.00023556,0.,0.03544965,0.,0.0441536 9,-0.08860788,0.,-0.00200355,-0.00135310,0.,0.00037521,0.00004891,0.,0 .00283050,-0.00363213,0.00034366,0.00198505,-0.00007721,-0.00034366,0. 00198505,-0.00007721,0.,0.00023556,0.00051697,0.,-0.04956151,0.0931816 5||0.,0.00000004,0.00000011,0.,-0.00000004,0.00000011,0.,0.00000013,-0 .00000027,0.,-0.00000013,-0.00000027,-0.00000019,0.,0.00000003,0.00000 019,0.,0.00000003,0.,0.00000003,0.00000013,0.,-0.00000003,0.00000013|| |@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 16:43:20 2014.