From owner-chemistry ":at:" ccl.net Tue Feb  3 23:24:00 2009
From: "D Joshua Dibble ddibble() uci.edu" <owner-chemistry~!~server.ccl.net>
To: CCL
Subject: CCL:G: Problem with an NBO calculation.
Message-Id: <-38548-090203230107-21899-FK7Fr8glX/P0fgdkOYwDHA~!~server.ccl.net>
X-Original-From: "D Joshua Dibble" <ddibble---uci.edu>
Date: Tue, 3 Feb 2009 23:01:04 -0500


Sent to CCL by: "D Joshua Dibble" [ddibble . uci.edu]
Hello,

I am unable to complete an NBO calculation, particularly the NBO deletion routing.  The header to the input file is as follows:

%chk=axial.chk
%mem=1000MB
%NProcShared=2
# b3lyp/6-311g(d,p) pop=(savenbo,nbodel) geom=connectivity iop(5/48=10000)
scf=tight 

The output is:

N-N= 1.094452818274D+03 E-N=-3.791025927973D+03  KE= 6.929502473477D+02
NtrOpn-Old failed.
Error termination via Lnk1e in /modfac/apps//g03/l607.exe at Tue Feb  3 19:11:22 2009.
Job cpu time:  0 days  0 hours 16 minutes 51.1 seconds.
File lengths (MBytes):  RWF=     99 Int=      0 D2E=      0 Chk=      5 Scr=      1 



Running Gaussian 03 E.01, NBO version 3.

Does anyone know what this error means?

Thank you for your time,
D. Joshua Dibble
ddibble|*|uci.edu