Subject: Problem with MP2 on G92

From: [email-masked] (Steven Bachrach)
Date: Mon, 6 Dec 93 13:07:35 -0600

Hello chem-netters,
I am wondering if anyone has a suggestion to cure my problem.
(OK, one of my problems ;) )

I am running an MP2 optimization using Gaussian-92 on an SGI
4D/35GT (56MB RAM, 2.6 GB empty disk space).

Th calculation is invoked with the follwoing command line:

# mp2=full/6-31g* opt=(noeigentest,readfc) guess=read geom=checkpoint 
 test

the wavefunction and geometry are read in properly, the SCF energy
is produced, the MP routine starts and shortly therefeafter dies. 
I reproduce here all the output following the HF energy:

 SCF DONE:  E(RHF) =  -571.917825525     A.U. AFTER    1 CYCLES
             CONVG  =    0.3081D-09             -V/T =  2.0005
             S**2   =   0.0000
 KE= 5.716385519044D+02 PE=-2.056637036566D+03 EE= 5.599176707957D+02
 Range of M.O.s used for correlation:     1   123
 NBasis=   123 NAE=    29 NBE=    29 NFC=     0 NFV=     0
  NROrb=   123 NOA=    29 NOB=    29 NVA=    94 NVB=    94
 FulOut=F Deriv=T AODrv=T
   MMem=           0  MDisk=          29 NDisk1=     2428942
  NDisk=    72401301 MDiskD=          29    NOA=          29
  W3Min=     1860867 MinDsk=     1933622 NDisk2=     5739251
 NBas6D=         123 NBas2D=        7821    NTT=        7626
  NDExt=      961983 LenExt=     1000000    MDV=     2000000
 MDiskM=         169
 Disk-based method using N**3 memory for 29 occupieds at a time.
 Estimated scratch disk usage=    72401301 words.
 Actual    scratch disk usage=    71279101 words.
 JobTyp=1 Pass  1:  I=   1 to  29.
 Logic failure, MDV=     1772281 NBuf=         -15 but FulOut=F.
 Error termination in Lnk1e.

Does anyone know what  FulOut=F means? Any suggestions on how to get
this running properly?

Thanks a bunch!

Steven Bachrach
Department of Chemistry
Northern Illinois University
DeKalb, Il 60115
[email-masked]