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About MCSCF Frequency

Panwang Zhou
pwzhou@gmail.com


Dear all,

Recently I optimized some molecules with MCSCF and do the frequency calculation after the optimization. In some of the output files I found the following warning information:

* * * WARNING, MODE 7 HAS BEEN CHOSEN AS A VIBRATION
         WHILE MODE 1 IS ASSUMED TO BE A TRANSLATION/ROTATION.
PLEASE VERIFY THE PROGRAM'S DECISION MANUALLY!


MODES 1 TO 6 ARE TAKEN AS ROTATIONS AND TRANSLATIONS.

    FREQUENCIES IN CM**-1, IR INTENSITIES IN DEBYE**2/AMU-ANGSTROM**2

                         1           2           3           4           5
      FREQUENCY:        37.38       11.03        4.32        1.41        0.83  
   REDUCED MASS:      4.04148     5.98182     6.38515     8.15107     8.04677
   IR INTENSITY:      0.00767     0.02150     0.02270     0.12653     0.14352

                         6           7           8           9          10
      FREQUENCY:         3.07       32.50       42.75       55.57       82.43  
   REDUCED MASS:      8.43095     2.01865     3.23463     2.39530     5.49036
   IR INTENSITY:      0.13750     0.01437     0.02990     0.00877     0.04674

So, what's the meaning of this warning? Is it necessary to eliminate this warning and how to do? Thanks.

Following is my input file:
$CONTRL SCFTYP=MCSCF RUNTYP=OPTIMIZE EXETYP=RUN MAXIT=50 ICHARG=-1
   MULT=1 FSTINT=.T. GENCON=.T. D5=.T. INTTYP=HONDO NOSYM=1
   ICUT=11 ITOL=30 $END
$SYSTEM MWORDS=300 TIMLIM=60000.0 KDIAG=0 NOJAC=100 $END
$SCF DIRSCF=.T. FDIFF=.F. NCONV=8 $END
$P2P P2P=.T. DLB=.T. $END
$TRANS MPTRAN=2 DIRTRF=.T. AOINTS=DIST ALTPAR=.T. MODE=112 $END
$MCSCF CISTEP=ALDET FULLNR=.F. SOSCF=.T. $END
$DET NCORE=49 NACT=14 NELS=16 $END
$BASIS EXTFIL=.T. GBASIS=TZVP $END
$GUESS GUESS=MOREAD NORB=642 NORDER=1
  IORDER(40)=50 IORDER(50)=40 IORDER(45)=52 IORDER(52)=45
  IORDER(63)=64 IORDER(64)=63 $END
$STATPT NSTEP=200 METHOD=GDIIS OPTTOL=0.00001 HSSEND=.T. $END
$FORCE NVIB=2 $END


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