CCL:G: G03 "Error in orthogonal basis" + Bad length for file.
- From: Guilherme Menegon Arantes <dinamica _
webcable.com.br>
- Subject: CCL:G: G03 "Error in orthogonal basis" + Bad
length for file.
- Date: Tue, 4 Apr 2006 13:51:45 -0300
Sent to CCL by: Guilherme Menegon Arantes [dinamica~!~webcable.com.br]
Hi there list,
Any tip about the following error seen in Gaussian 03 (B.04) on a SGI
Altix running SUSE LINUX Enterprise Server 9 (ia64), kernel
2.6.5-7.201-rtgfx:
(Enter /usr/local/g03/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD=
1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
Error in orthogonal basis= 4.77D+01 with 295 functions, increasing
threshold to 2.00D-06.
Error in orthogonal basis= 9.49D+01 with 295 functions, increasing
threshold to 4.00D-06.
...
Error in orthogonal basis= 9.49D+01 with 295 functions, increasing
threshold to 5.24D-01.
Error in orthogonal basis= 9.49D+01 with 288 functions, increasing
threshold to 1.05D+00.
Error in orthogonal basis= 2.27D+01 with 145 functions, increasing
threshold to 2.10D+00.
Error in orthogonal basis= 2.22D+01 with 30 functions, increasing
threshold to 4.19D+00.
Error in orthogonal basis= 2.13D+00 with 1 functions, increasing
threshold to 8.39D+00.
Bad length for file.
FileIO: IOper= 1 IFilNo(1)= -685 Len= 0 IPos= 0 Q=
1142739344
dumping /fiocom/, unit = 1 NFiles = 46 SizExt = 524288 WInBlk =
2048
defal = T LstWrd = 9723904 FType=2 FMxFil=10000
...
Base 20480
End 65536
End1 65536
Wr Pntr 20480
Rd Pntr 20480
Length 45056
Error termination in NtrErr:
NtrErr Called from FileIO.
---------------------------------------------------------
This job route session:
%nosave
%mem=97440512
%chk=temp/oi.chk
#p mp2/6-311+G(df,p) maxdisk=1920mw scan counterpoise=2
---------------------------------------------------------
What puzzles me is that this looks like a disk/scratch file error, but
there is plenty of space and the files never get bigger than 1GB (not at
this stage of the calculation!).
This "Error in orthogonal basis" appears to be caused by a linear
dependence in the basis set (not seen in G98 for the same job).
If I tunr off this lin. dep. check (using iop(3/32=2)), the SCF does
not converge.
I googled around and also looked in the Gaussian web site, but no help.
Thanks for your attention,
Guilherme Menegon Arantes Sao Paulo, Brasil
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