[molpro-user] What does " ONEINT: MBLU TOO SMALL" error mean and how do I get around it?

[Dr. Seth Olsen]

Hi Molpro-Users,

A recent B3LYP/LANL2DZ optimization of an organometallic complex failed 
with an error that I have not yet seen.  It sounds to the naive like a 
problem with memory allocation for a matrix decomposition, but I don't 
know.  The error reads:

5:5:fehler on processor   5:: 0
2:2:fehler on processor   2:: 0
3:3:fehler on processor   3:: 0
 ONEINT: MBLU TOO SMALL   3599

 GA ERROR fehler on processor   0                                        
0:0:fehler on processor   0:: 0
1:1:fehler on processor   1:: -927713280
4:4:fehler on processor   4:: 0
6:6:fehler on processor   6:: 0
7:7:fehler on processor   7:: 0

I have attached output, input, included XYZ and log files.  Does anyone 
know what's going on here?

Many Thanks,

Seth

-- 
===================================================================

Dr Seth Olsen, PhD
Postdoctoral Fellow
Centre for Organic Photovoltaics And Electronics (COPE)
Condensed Matter Group
School Of Physics
The University of Queensland
Brisbane Qld 4072 Australia 

Tel: +61 7 3346 3946
Fax: +61 7 3346  3992
email: solsen at physics.uq.edu.au

===================================================================

Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland

-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: xraynopropyl.xyz
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080328/f175a83e/attachment.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: nopropyl.b3lyp.lanl2dz.s0.opt.input
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080328/f175a83e/attachment-0001.ksh>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: nopropyl.b3lyp.lanl2dz.s0.opt.log
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080328/f175a83e/attachment.log>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: nopropyl.b3lyp.lanl2dz.s0.opt.out
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20080328/f175a83e/attachment-0002.ksh>