CCL:G: SCF convergence failure with AUG-cc-pVDZ basis in Gaussian 09

 Sent to CCL by: "Douglas B Staple" [dstaple^-^dal.ca]
 I am trying to do DFT calculations on anthracene using Gaussian 09.  My plan was
 to use the PBE exchange and correlation functionals, with correlation corrected
 basis sets augmented with diffuse functions.  The problem is that I can't get
 SCF convergence with the augmented basis.  SCF convergence fails with the
 message "Convergence failure -- run terminated."  Without the
 augmented basis, things work fine.
 The following route sections work (converge):
 # PBEPBE/cc-pVDZ SP
 # PBEPBE/cc-pVDZ Opt
 # PBEPBE/6-311++G** SP
 # PBEPBE/6-311++G** Opt
 The following route sections fail SCF convergence:
 # PBEPBE/AUG-cc-pVDZ SP
 # PBEPBE/AUG-cc-pVTZ SP
 # PBEPBE/AUG-cc-pVDZ NoSymm SP
 # B3LYP/AUG-cc-pVDZ SP
 # HF/AUG-cc-pVDZ SP
 I also tried starting with PBEPBE/cc-pVDZ Opt, and following with each of the
 following:
 # PBEPBE/AUG-cc-pVDZ SP Guess=Read Geom=Checkpoint
 # PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read Geom=Checkpoint
 # PBEPBE/AUG-cc-pVDZ SCF(MaxCycle=1024) SP Guess=Read Geom=Checkpoint
 # PBEPBE/AUG-cc-pVDZ NoSymm SP Guess=Read Geom=Checkpoint
 # PBEPBE/AUG-cc-pVTZ SP Guess=Read Geom=Checkpoint
 Of the ten failed calculations, nine gave the same error message,
 "Convergence failure -- run terminated."  The only one that gave
 something different was "# PBEPBE/AUG-cc-pVDZ SCF=QC SP Guess=Read
 Geom=Checkpoint", which gave the message:
  Search did not lower the energy significantly.
  No lower point found -- try reversing direction.
  Density matrix breaks symmetry, PCut= 6.25D-03
  Rerun with SCF=IntRep.
 I haven't tried exactly that, per-se, but I did previously try a calculation
 with a route section like:
 # PBEPBE/AUG-cc-pVDZ Integral(UltraFineGrid) SCF(QC,IntRep) Opt
 Which failed with the message: "No lower point found -- run aborted."
 If anyone can help me understand why these calculations are failing I'd really
 appreciate it.
 I've uploaded typical input and output files here:
 http://myweb.dal.ca/~dstaple/anthracene.gjf
 http://myweb.dal.ca/~dstaple/anthracene_stderr.txt
 http://myweb.dal.ca/~dstaple/anthracene_stdout.txt
 Best,
 Douglas Staple
 dstaple+/-dal.ca