View source for Log. File1AlBrCl4freq

 Entering Gaussian System, Link 0=g03
 Initial command:
 /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73276/Gau-20611.inp -scrdir=/home/scan-user-1/run/73276/
 Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID=     20612.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
            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.),
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 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.),
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 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
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision C.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, 2010.
 
 ******************************************
 Gaussian 09:  EM64L-G09RevC.01 23-Sep-2011
                26-Feb-2013 
 ******************************************
 %nprocshared=4
 Will use up to    4 processors via shared memory.
 %mem=7000MB
 %NoSave
 %Chk=chk.chk
 %rwf=/tmp/pbs.3921233.cx1b/rwf
 ------------------------------------------------------
 # freq b3lyp/gen geom=connectivity gfinput pseudo=read
 ------------------------------------------------------
 1/10=4,30=1,38=1,57=2/1,3;
 2/12=2,17=6,18=5,40=1/2;
 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3;
 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;
 ---------------------
 AlBrCl2 GEN Frequency
 ---------------------
 Charge =  0 Multiplicity = 1
 Symbolic Z-Matrix:
 Cl                    0.        1.80829  -1.5807 
 Cl                    0.       -1.80829  -1.5807 
 Br                    0.        0.        1.73428 
 Al                    0.        0.       -0.53507 
 

 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        0.000000    1.808286   -1.580704
      2         17           0        0.000000   -1.808286   -1.580704
      3         35           0        0.000000    0.000000    1.734280
      4         13           0        0.000000    0.000000   -0.535067
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  Cl   0.000000
     2  Cl   3.616572   0.000000
     3  Br   3.776111   3.776111   0.000000
     4  Al   2.088841   2.088841   2.269347   0.000000
 Stoichiometry    AlBrCl2
 Framework group  C2V[C2(AlBr),SGV(Cl2)]
 Deg. of freedom     3
 Full point group                 C2V     NOp   4
 Largest Abelian subgroup         C2V     NOp   4
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         17           0        0.000000    1.808286   -1.580704
      2         17           0        0.000000   -1.808286   -1.580704
      3         35           0        0.000000    0.000000    1.734280
      4         13           0        0.000000    0.000000   -0.535067
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      2.2098947      1.2060539      0.7802378
 General basis read from cards:  (5D, 7F)
 ======================================================================================================
                                       Pseudopotential Parameters
 ======================================================================================================
  Center     Atomic      Valence      Angular      Power
  Number     Number     Electrons     Momentum     of R      Exponent        Coefficient   SO-Coeffient
 ======================================================================================================
    1         17
                                   No pseudopotential on this center.
    2         17
                                   No pseudopotential on this center.
    3         35            7
                                      F and up 
                                                     1      213.6143969      -28.00000000    0.00000000
                                                     2       41.0585380     -134.92688520    0.00000000
                                                     2        8.7086530      -41.92719130    0.00000000
                                                     2        2.6074661       -5.93364200    0.00000000
                                      S - F
                                                     0       54.1980682        3.00000000    0.00000000
                                                     1       32.9053558       27.34306420    0.00000000
                                                     2       13.6744890      118.80288470    0.00000000
                                                     2        3.0341152       43.43548760    0.00000000
                                      P - F
                                                     0       54.2563340        5.00000000    0.00000000
                                                     1       26.0095593       25.05042520    0.00000000
                                                     2       28.2012995       92.61574630    0.00000000
                                                     2        9.4341061       95.82490160    0.00000000
                                                     2        2.5321764       26.26849830    0.00000000
                                      D - F
                                                     0       87.6328721        3.00000000    0.00000000
                                                     1       61.7373377       22.55335570    0.00000000
                                                     2       32.4385104      178.12419880    0.00000000
                                                     2        8.7537199       76.99241620    0.00000000
                                                     2        1.6633189        9.48182700    0.00000000
    4         13
                                   No pseudopotential on this center.
 ======================================================================================================
 AO basis set in the form of general basis input (Overlap normalization):
      1 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
      2 0
 S   6 1.00       0.000000000000
      0.2518010000D+05  0.1832959848D-02
      0.3780350000D+04  0.1403419883D-01
      0.8604740000D+03  0.6909739426D-01
      0.2421450000D+03  0.2374519803D+00
      0.7733490000D+02  0.4830339599D+00
      0.2624700000D+02  0.3398559718D+00
 SP   6 1.00       0.000000000000
      0.4917650000D+03 -0.2297391417D-02  0.3989400879D-02
      0.1169840000D+03 -0.3071371894D-01  0.3031770668D-01
      0.3741530000D+02 -0.1125280694D+00  0.1298800286D+00
      0.1378340000D+02  0.4501632776D-01  0.3279510723D+00
      0.5452150000D+01  0.5893533634D+00  0.4535271000D+00
      0.2225880000D+01  0.4652062868D+00  0.2521540556D+00
 SP   3 1.00       0.000000000000
      0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01
      0.1144270000D+01  0.6158925141D-01  0.3235723331D+00
      0.4203770000D+00  0.1060184328D+01  0.7435077653D+00
 SP   1 1.00       0.000000000000
      0.1426570000D+00  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.7500000000D+00  0.1000000000D+01
 ****
      3 0
 S   2 1.00       0.000000000000
      0.1159000000D+01 -0.3037876889D+01
      0.7107000000D+00  0.3370373488D+01
 S   1 1.00       0.000000000000
      0.1905000000D+00  0.1000000000D+01
 P   2 1.00       0.000000000000
      0.2691000000D+01 -0.1189799989D+00
      0.4446000000D+00  0.1042447090D+01
 P   1 1.00       0.000000000000
      0.1377000000D+00  0.1000000000D+01
 ****
      4 0
 S   6 1.00       0.000000000000
      0.1398310000D+05  0.1942669947D-02
      0.2098750000D+04  0.1485989959D-01
      0.4777050000D+03  0.7284939800D-01
      0.1343600000D+03  0.2468299932D+00
      0.4287090000D+02  0.4872579866D+00
      0.1451890000D+02  0.3234959911D+00
 SP   6 1.00       0.000000000000
      0.2396680000D+03 -0.2926190028D-02  0.4602845582D-02
      0.5744190000D+02 -0.3740830036D-01  0.3319896813D-01
      0.1828590000D+02 -0.1144870011D+00  0.1362818692D+00
      0.6599140000D+01  0.1156350011D+00  0.3304756828D+00
      0.2490490000D+01  0.6125950058D+00  0.4491455689D+00
      0.9445450000D+00  0.3937990037D+00  0.2657037450D+00
 SP   3 1.00       0.000000000000
      0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01
      0.3975900000D+00  0.1445835873D-02  0.2445330264D+00
      0.1600950000D+00  0.1092794439D+01  0.8049340867D+00
 SP   1 1.00       0.000000000000
      0.5565770000D-01  0.1000000000D+01  0.1000000000D+01
 D   1 1.00       0.000000000000
      0.3250000000D+00  0.1000000000D+01
 ****

 There are    26 symmetry adapted basis functions of A1  symmetry.
 There are     6 symmetry adapted basis functions of A2  symmetry.
 There are    11 symmetry adapted basis functions of B1  symmetry.
 There are    19 symmetry adapted basis functions of B2  symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    62 basis functions,   168 primitive gaussians,    65 cartesian basis functions
    27 alpha electrons       27 beta electrons
       nuclear repulsion energy       208.8334385639 Hartrees.



 Warning!  Br atom    3 may be hypervalent but has no d functions.



 NAtoms=    4 NActive=    4 NUniq=    3 SFac= 1.78D+00 NAtFMM=   60 NAOKFM=F Big=F
 One-electron integrals computed using PRISM.
   4 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=    1754 LenC2=     186 LenP2D=    1324.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=    62 RedAO= T  NBF=    26     6    11    19
 NBsUse=    62 1.00D-06 NBFU=    26     6    11    19
 Harris functional with IExCor=  402 diagonalized for initial guess.
 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1
 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
         Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=     500 IOpCl=  0
         NMat0=    1 NMatS0=    1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
         I1Cent=           4 NGrid=           0.
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
                 (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2)
                 (A1) (B1) (A1) (B2) (A2) (B1) (B2)
       Virtual   (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
                 (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (A1)
                 (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
                 (A2) (A1) (A1) (B2) (A1)
 The electronic state of the initial guess is 1-A1.
 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.
 Keep R1 ints in memory in canonical form, NReq=3253298.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
 SCF Done:  E(RB3LYP) =  -1176.19013697     A.U. after   12 cycles
             Convg  =    0.6009D-08             -V/T =  2.0097
 Range of M.O.s used for correlation:     1    62
 NBasis=    62 NAE=    27 NBE=    27 NFC=     0 NFV=     0
 NROrb=     62 NOA=    27 NOB=    27 NVA=    35 NVB=    35
   4 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=    1754 LenC2=     186 LenP2D=    1324.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     5 centers at a time, making    1 passes doing MaxLOS=2.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFDir/FoFCou used for L=0 through L=2.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
          IDoAtm=1111
          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=3123308.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=4.
     12 vectors produced by pass  0 Test12= 7.88D-15 8.33D-09 XBig12= 6.21D+01 3.84D+00.
 AX will form    12 AO Fock derivatives at one time.
     12 vectors produced by pass  1 Test12= 7.88D-15 8.33D-09 XBig12= 6.44D+00 7.18D-01.
     12 vectors produced by pass  2 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-01 1.33D-01.
     12 vectors produced by pass  3 Test12= 7.88D-15 8.33D-09 XBig12= 1.90D-03 1.39D-02.
     12 vectors produced by pass  4 Test12= 7.88D-15 8.33D-09 XBig12= 5.03D-06 7.25D-04.
     10 vectors produced by pass  5 Test12= 7.88D-15 8.33D-09 XBig12= 1.09D-08 3.44D-05.
      5 vectors produced by pass  6 Test12= 7.88D-15 8.33D-09 XBig12= 2.11D-11 1.45D-06.
      1 vectors produced by pass  7 Test12= 7.88D-15 8.33D-09 XBig12= 4.56D-14 5.20D-08.
 Inverted reduced A of dimension    76 with in-core refinement.
 Isotropic polarizability for W=    0.000000       51.22 Bohr**3.
 End of Minotr Frequency-dependent properties file   721 does not exist.
 End of Minotr Frequency-dependent properties file   722 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2)
                 (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
                 (A1) (B1) (A1) (A2) (B2) (B1) (B2)
       Virtual   (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1)
                 (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (B1)
                 (A1) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (B2) (B1)
                 (A2) (A1) (A1) (B2) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues -- -101.53980-101.53979 -56.14793  -9.47375  -9.47374
 Alpha  occ. eigenvalues --   -7.23334  -7.23332  -7.22903  -7.22901  -7.22819
 Alpha  occ. eigenvalues --   -7.22819  -4.23870  -2.79423  -2.79027  -2.78979
 Alpha  occ. eigenvalues --   -0.84471  -0.83299  -0.78130  -0.46806  -0.40761
 Alpha  occ. eigenvalues --   -0.39278  -0.36952  -0.35309  -0.35104  -0.34730
 Alpha  occ. eigenvalues --   -0.32705  -0.31723
 Alpha virt. eigenvalues --   -0.07138  -0.05945   0.04786   0.05084   0.08903
 Alpha virt. eigenvalues --    0.14391   0.16489   0.17415   0.33291   0.33741
 Alpha virt. eigenvalues --    0.36288   0.37752   0.37987   0.45469   0.45953
 Alpha virt. eigenvalues --    0.46148   0.48499   0.53258   0.55049   0.56071
 Alpha virt. eigenvalues --    0.59616   0.61718   0.62005   0.65781   0.84727
 Alpha virt. eigenvalues --    0.84885   0.84919   0.85561   0.89728   0.91330
 Alpha virt. eigenvalues --    0.95093   0.99832   1.19927   1.27342  19.06137
          Condensed to atoms (all electrons):
              1          2          3          4
     1  Cl  16.844291  -0.019471  -0.019448   0.385530
     2  Cl  -0.019471  16.844291  -0.019448   0.385530
     3  Br  -0.019448  -0.019448   6.775623   0.419435
     4  Al   0.385530   0.385530   0.419435  11.271541
 Mulliken atomic charges:
              1
     1  Cl  -0.190901
     2  Cl  -0.190901
     3  Br  -0.156161
     4  Al   0.537964
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  Cl  -0.190901
     2  Cl  -0.190901
     3  Br  -0.156161
     4  Al   0.537964
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 APT atomic charges:
              1
     1  Cl  -0.570052
     2  Cl  -0.570052
     3  Br  -0.507351
     4  Al   1.647454
 Sum of APT charges=   0.00000
 APT Atomic charges with hydrogens summed into heavy atoms:
              1
     1  Cl  -0.570052
     2  Cl  -0.570052
     3  Br  -0.507351
     4  Al   1.647454
 Sum of APT charges=   0.00000
 Electronic spatial extent (au):  <R**2>=            910.1793
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -0.1134  Tot=              0.1134
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -49.5838   YY=            -56.7515   ZZ=            -56.8316
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              4.8052   YY=             -2.3626   ZZ=             -2.4426
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=             64.1462  XYY=              0.0000
  XXY=              0.0000  XXZ=             17.8964  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             23.3157  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -63.2413 YYYY=           -564.1681 ZZZZ=           -739.4174 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=           -106.6287 XXZZ=           -135.5326 YYZZ=           -220.8676
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.088334385639D+02 E-N=-3.210428223273D+03  KE= 1.164928149178D+03
 Symmetry A1   KE= 6.168581597146D+02
 Symmetry A2   KE= 4.563135633395D+01
 Symmetry B1   KE= 6.619384083494D+01
 Symmetry B2   KE= 4.362447922946D+02
  Exact polarizability:  32.506   0.000  55.402   0.000   0.000  65.737
 Approx polarizability:  42.122   0.000  74.841   0.000   0.000  91.716
   4 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=     190 NPrTT=    1754 LenC2=     186 LenP2D=    1324.
 LDataN:  DoStor=T MaxTD1= 7 Len=  274
 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 ---   -2.4223   -0.0053   -0.0042   -0.0041    2.7464    2.9629
 Low frequencies ---  120.5194  133.8347  185.7791
 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
                    B2                     A1                     B1
 Frequencies --   120.5192               133.8347               185.7791
 Red. masses --    37.6509                39.5744                28.4742
 Frc consts  --     0.3222                 0.4176                 0.5790
 IR Inten    --     5.3387                 6.3616                33.1750
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  17     0.00   0.18  -0.55     0.00   0.42   0.48     0.25   0.00   0.00
     2  17     0.00   0.18   0.55     0.00  -0.42   0.48     0.25   0.00   0.00
     3  35     0.00  -0.32   0.00     0.00   0.00  -0.34     0.10   0.00   0.00
     4  13     0.00   0.47   0.00     0.00   0.00  -0.25    -0.93   0.00   0.00
                     4                      5                      6
                    A1                     A1                     B2
 Frequencies --   313.4496               551.7617               613.4216
 Red. masses --    39.6015                29.7099                29.1675
 Frc consts  --     2.2924                 5.3291                 6.4665
 IR Inten    --     6.5359               173.7783               186.0081
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1  17     0.00   0.54  -0.26     0.00  -0.27   0.18     0.00   0.32  -0.18
     2  17     0.00  -0.54  -0.26     0.00   0.27   0.18     0.00   0.32   0.18
     3  35     0.00   0.00   0.37     0.00   0.00   0.14     0.00   0.01   0.00
     4  13     0.00   0.00  -0.39     0.00   0.00  -0.88     0.00  -0.85   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 35 and mass  78.91834
 Atom     4 has atomic number 13 and mass  26.98154
 Molecular mass:   175.83758 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   816.663901496.401822313.06571
           X            0.00000   0.00000   1.00000
           Y            0.00000   1.00000   0.00000
           Z            1.00000   0.00000   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)      0.10606     0.05788     0.03745
 Rotational constants (GHZ):           2.20989     1.20605     0.78024
 Zero-point vibrational energy      11476.8 (Joules/Mol)
                                    2.74301 (Kcal/Mol)
 Warning -- explicit consideration of   6 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:    173.40   192.56   267.29   450.98   793.86
          (Kelvin)            882.58
 
 Zero-point correction=                           0.004371 (Hartree/Particle)
 Thermal correction to Energy=                    0.009900
 Thermal correction to Enthalpy=                  0.010844
 Thermal correction to Gibbs Free Energy=        -0.027172
 Sum of electronic and zero-point Energies=          -1176.185766
 Sum of electronic and thermal Energies=             -1176.180237
 Sum of electronic and thermal Enthalpies=           -1176.179293
 Sum of electronic and thermal Free Energies=        -1176.217309
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    6.212             15.460             80.013
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             41.400
 Rotational               0.889              2.981             28.049
 Vibrational              4.435              9.498             10.564
 Vibration     1          0.609              1.932              3.092
 Vibration     2          0.613              1.920              2.890
 Vibration     3          0.632              1.859              2.270
 Vibration     4          0.701              1.648              1.344
 Vibration     5          0.907              1.136              0.541
 Vibration     6          0.973              1.003              0.427
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.315051D+13         12.498380         28.778584
 Total V=0       0.322865D+15         14.509021         33.408255
 Vib (Bot)       0.114236D+00         -0.942199         -2.169492
 Vib (Bot)    1  0.169544D+01          0.229282          0.527941
 Vib (Bot)    2  0.152178D+01          0.182351          0.419880
 Vib (Bot)    3  0.107894D+01          0.032997          0.075979
 Vib (Bot)    4  0.602052D+00         -0.220366         -0.507412
 Vib (Bot)    5  0.283940D+00         -0.546774         -1.258994
 Vib (Bot)    6  0.240055D+00         -0.619689         -1.426886
 Vib (V=0)       0.117069D+02          1.068442          2.460179
 Vib (V=0)    1  0.226763D+01          0.355572          0.818735
 Vib (V=0)    2  0.210181D+01          0.322594          0.742801
 Vib (V=0)    3  0.168916D+01          0.227672          0.524234
 Vib (V=0)    4  0.128260D+01          0.108092          0.248891
 Vib (V=0)    5  0.107500D+01          0.031407          0.072318
 Vib (V=0)    6  0.105464D+01          0.023105          0.053200
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.916480D+08          7.962123         18.333465
 Rotational      0.300924D+06          5.478456         12.614612
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       17           0.000000000    0.000002224   -0.000001291
      2       17           0.000000000   -0.000002224   -0.000001291
      3       35           0.000000000    0.000000000   -0.000005327
      4       13           0.000000000    0.000000000    0.000007908
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007908 RMS     0.000002946

 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.
 The second derivative matrix:
                          X1        Y1        Z1        X2        Y2
           X1           0.00341
           Y1           0.00000   0.13445
           Z1           0.00000  -0.07108   0.05242
           X2           0.00340   0.00000   0.00000   0.00341
           Y2           0.00000  -0.00874  -0.00184   0.00000   0.13445
           Z2           0.00000   0.00184   0.00284   0.00000   0.07108
           X3           0.00312   0.00000   0.00000   0.00312   0.00000
           Y3           0.00000  -0.00004   0.00586   0.00000  -0.00004
           Z3           0.00000   0.00273  -0.00531   0.00000  -0.00273
           X4          -0.00993   0.00000   0.00000  -0.00993   0.00000
           Y4           0.00000  -0.12567   0.06706   0.00000  -0.12567
           Z4           0.00000   0.06650  -0.04996   0.00000  -0.06650
                          Z2        X3        Y3        Z3        X4
           Z2           0.05242
           X3           0.00000   0.00289
           Y3          -0.00586   0.00000   0.00934
           Z3          -0.00531   0.00000   0.00000   0.13939
           X4           0.00000  -0.00914   0.00000   0.00000   0.02901
           Y4          -0.06706   0.00000  -0.00926   0.00000   0.00000
           Z4          -0.04996   0.00000   0.00000  -0.12878   0.00000
                          Y4        Z4
           Y4           0.26060
           Z4           0.00000   0.22869
 ITU=  0
     Eigenvalues ---    0.02259   0.02707   0.03821   0.16767   0.36867
     Eigenvalues ---    0.42047
 Angle between quadratic step and forces=  20.81 degrees.
 ClnCor:  largest displacement from symmetrization is 4.70D-13 for atom     2.
 Linear search not attempted -- first point.
 ClnCor:  largest displacement from symmetrization is 2.52D-29 for atom     3.
 TrRot=  0.000000  0.000000  0.000002  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        3.41717   0.00000   0.00000   0.00001   0.00001   3.41717
    Z1       -2.98710   0.00000   0.00000   0.00000   0.00000  -2.98710
    X2        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Y2       -3.41717   0.00000   0.00000  -0.00001  -0.00001  -3.41717
    Z2       -2.98710   0.00000   0.00000   0.00000   0.00000  -2.98710
    X3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Y3        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Z3        3.27731  -0.00001   0.00000  -0.00002  -0.00002   3.27729
    X4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Y4        0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
    Z4       -1.01113   0.00001   0.00000   0.00002   0.00002  -1.01111
         Item               Value     Threshold  Converged?
 Maximum Force            0.000008     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.000021     0.001800     YES
 RMS     Displacement     0.000009     0.001200     YES
 Predicted change in Energy=-1.460239D-10
 Optimization completed.
    -- Stationary point found.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\Gen\Al1Br1Cl2\SCAN-USER-1\26-Feb-2013
 \0\\# freq b3lyp/gen geom=connectivity gfinput pseudo=read\\AlBrCl2 GE
 N Frequency\\0,1\Cl,0.,1.808286,-1.580704\Cl,0.,-1.808286,-1.580704\Br
 ,0.,0.,1.73428\Al,0.,0.,-0.535067\\Version=EM64L-G09RevC.01\State=1-A1
 \HF=-1176.190137\RMSD=6.009e-09\RMSF=2.946e-06\ZeroPoint=0.0043713\The
 rmal=0.0099\Dipole=0.,0.,-0.0446163\DipoleDeriv=-0.2943374,0.,0.,0.,-0
 .8370561,0.2980509,0.,0.2772662,-0.5787618,-0.2943374,0.,0.,0.,-0.8370
 561,-0.2980509,0.,-0.2772662,-0.5787618,-0.2816161,0.,0.,0.,-0.3399613
 ,0.,0.,0.,-0.9004754,0.8702909,0.,0.,0.,2.0140735,0.,0.,0.,2.057999\Po
 lar=32.5057876,0.,55.4024397,0.,0.,65.7371854\PG=C02V [C2(Al1Br1),SGV(
 Cl2)]\NImag=0\\0.00340911,0.,0.13444652,0.,-0.07107525,0.05241862,0.00
 339913,0.,0.,0.00340911,0.,-0.00873578,-0.00184402,0.,0.13444652,0.,0.
 00184402,0.00284385,0.,0.07107525,0.05241862,0.00312420,0.,0.,0.003124
 20,0.,0.,0.00289428,0.,-0.00003986,0.00586126,0.,-0.00003986,-0.005861
 26,0.,0.00933882,0.,0.00273157,-0.00530544,0.,-0.00273157,-0.00530544,
 0.,0.,0.13939081,-0.00993245,0.,0.,-0.00993245,0.,0.,-0.00914269,0.,0.
 ,0.02900758,0.,-0.12567088,0.06705801,0.,-0.12567088,-0.06705801,0.,-0
 .00925909,0.,0.,0.26060085,0.,0.06649966,-0.04995703,0.,-0.06649966,-0
 .04995703,0.,0.,-0.12877994,0.,0.,0.22869401\\0.,-0.00000222,0.0000012
 9,0.,0.00000222,0.00000129,0.,0.,0.00000533,0.,0.,-0.00000791\\\@


 CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY....
 ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY.
 WE LEARN SO LITTLE AND FORGET SO MUCH.
 YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS.
 AH SO.
 Job cpu time:  0 days  0 hours  0 minutes 24.4 seconds.
 File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Tue Feb 26 16:55:50 2013.