CCL:G: Overtone Frequency Calculations in Gaussian



 Sent to CCL by: "Roman D. Gorbunov" [rgorbuno]=[aecom.yu.edu]
 Dear CCL Subscribers,
 I need to calculate overtone anharmonicities with the Gaussian. Trying to do
 that I have included the following keywords into my input file:
 #B3LYP/6-31+G(d) GFINPUT IOP(7/33=1) Freq=(HPModes,Anharmonic)
 And i cannot get the "Normal Termination". The calculations stop with
 the following message:
 --------------------------------------------------------------
 **** Warning!!: The largest alpha MO coefficient is  0.71988579D+02
  Symmetrizing basis deriv contribution to polar:
  IMax=3 JMax=2 DiffMx= 0.00D+00
  G2DrvN: will do   17 centers at a time, making    1 passes doing MaxLOS=2.
  FoFDir/FoFCou used for L=0 through L=2.
           Differentiating once with respect to electric field.
                 with respect to dipole field.
           Differentiating once with respect to nuclear coordinates.
           Store integrals in memory, NReq=   148451441.
           There are  51 degrees of freedom in the 1st order CPHF.
     48 vectors were produced by pass  0.
  AX will form  48 AO Fock derivatives at one time.
     48 vectors were produced by pass  1.
 --------------------------------------------------------------
 It should be mentioned that the problem is related with the
 "Anharmonic" keyword (since without it I get the "Normal
 Termination").
 Could you pleas help with this problem?
 Roman