Subject: Optimization error

From: smlpnt|at|mta.ca
Date: Thu, 19 Feb 2004 16:03:14 -0400

Hi,
I get this error sometimes when trying to do an optimization.  It runs for a 
while and does quite a few steps then it dies and I get the following error 
message.  Does anyone know what it is?

>  Raffenetti 2 integral format. 
>  Two-electron integral symmetry is turned on. 
>    335 basis functions      595 primitive gaussians 
>     66 alpha electrons       66 beta electrons 
>        nuclear repulsion energy      1444.4246875757 Hartrees. 
>  One-electron integrals computed using PRISM. 
>  NBasis=   335 RedAO= T  NBF=   335 
>  NBsUse=   335 1.00D-04 NBFU=   335 
>  Initial guess read from the read-write file: 
>  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=  132 NElCor=    0 Integral=   -0.04786 Tolerance=1.00D-03 
>  Consistency failure #2 in CalDSu. 
>  Error termination via Lnk1e in /programs/g98/linda-exe/l502.exel. 
>  Job cpu time:  0 days  0 hours  0 minutes 41.7 seconds. 
>  File lengths (MBytes):  RWF=   69 Int=    0 D2E=    0 Chk=   12 Scr=    1 

Shenna