Subject: CCL: Gaussian03 DFT Freq error

From: "Connie Chang" <cc236(at)cornell.edu>
Date: Thu, 6 Nov 2003 20:07:36 -0500

Hi :

I am using Gaussian03 for a 72 atom molecule, DFT with this route
#BLYP 6-21G SCF=(MaxCyc=2000) Opt Freq Test

The optimization completed, but the frequency job ends early with this error:
What does the error mean and how can I correct it?

 Requested convergence on RMS density matrix=1.00D-08 within2000 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB-LYP) =  -2739.18562154     A.U. after    1 cycles
             Convg  =    0.6724D-09             -V/T =  2.0052
             S**2   =   0.0000
 Range of M.O.s used for correlation:     1   648
 NBasis=   648 NAE=   216 NBE=   216 NFC=     0 NFV=     0
 NROrb=    648 NOA=   216 NOB=   216 NVA=   432 NVB=   432

 **** Warning!!: The smallest alpha delta epsilon is  0.22458850D-01

 Write error in NtrExt1

THanks,

COnnie