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To: chemistry "-at-" www.ccl.net
Subject: G98: consistency failure
Date: Fri, 09 Apr 1999 16:11:36 EDT
From: Ning Xie <ningxie[ AT ]MIT.EDU>


Hi, all,
I'm trying to use BLYP/6-311g** to calculate the thermodynamic properties of
polyacetylenes (C2H2 to C20H2 or even higher with respect to the number of 
carbons). The job is terminated shortly after it is started and gives a 
"consistency failure #2 in CalDSu" message in the log file. I changed the 
basis set to 6-311g and use SCF=QC and it still does not work.
Any suggestion is appreciated. 
Thank you very much.
Regards,
ning

The last part of the log file is 

 Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Integral accuracy reduced to 1.0D-05 until final iterations.
 Problem detected with inexpensive integrals.
 Switching to full accuracy and repeating last cycle.
 Warning!  Spurious integrated density:
 NE=   74 NElCor=    0 Integral=    0.00000 Tolerance=1.00D-03
 Consistency failure #2 in CalDSu.
 Error termination via Lnk1e in /usr2/g98/l502.exe.
 Job cpu time:  0 days  0 hours  0 minutes 38.5 seconds.
 File lengths (MBytes):  RWF=   19 Int=    0 D2E=    0 Chk=    1 Scr=    1

The input file is:
 
 $ RunGauss
%mem=8000000
%Chk=C12H2.chk
# BLYP/6-311G FOpt SCF Geom=(NoDistance,NoAngle)

C12H2

0 1
  C    0      x1               y1               z1
  C    0      x2               y2               z2
  C    0      x3               y3               z3
  C    0      x4               y4               z4
  C    0      x5               y5               z5
  C    0      x6               y6               z6
  C    0      x7               y7               z7
  C    0      x8               y8               z8
  H    0      x9               y9               z9
  C    0      x10              y10              z10
  C    0      x11              y11              z11
  C    0      x12              y12              z12
  C    0      x13              y13              z13
  H    0      x14              y14              z14
  x1       -0.323
  x2       -0.323
  x3       -0.323
  x4       -0.323
  x5       -0.323
  x6       -0.323
  x7       -0.323
  x8       -0.323
  x9       -0.323
  x10      -0.323
  x11      -0.323
  x12      -0.323
  x13      -0.323
  x14      -0.323
  y1       -0.264
  y2        0.948
  y3        2.160
  y4        3.372
  y5        4.584
  y6        5.796
  y7        7.008
  y8        8.220
  y9        9.310
  y10      -1.477
  y11      -2.689
  y12      -3.901
  y13      -5.113
  y14      -6.203
  z1       -0.067
  z2       -0.067
  z3       -0.067
  z4       -0.067
  z5       -0.067
  z6       -0.067
  z7       -0.067
  z8       -0.067
  z9       -0.067
  z10      -0.067
  z11      -0.067
  z12      -0.067
  z13      -0.067
  z14      -0.067

--link1--

%Chk=C12H2.chk
#P RBLYP/6-311G** GEOM=ALLCHECK GUESS=READ Freq

C12H2

0 1