From owner-chemistry {*at*} ccl.net Sun Mar 15 13:30:02 2009
From: "Anindita De anindita|-|iitk.ac.in" <owner-chemistry*|*server.ccl.net>
To: CCL
Subject: CCL:G: problem in NBO calculation
Message-Id: <-38855-090315010639-13351-XWXgvD4UZrdoGA5ohIEz0g*|*server.ccl.net>
X-Original-From: "Anindita  De" <anindita*_*iitk.ac.in>
Date: Sun, 15 Mar 2009 01:06:35 -0400


Sent to CCL by: "Anindita  De" [anindita-#-iitk.ac.in]
Hi all,

I was doing NBO calculation of copper complex using Gaussian 03 programme. I am always getting following error message

Sorting of NBOs:                  288  207  198  242  256  209  278  199  266  284
 Sorting of NBOs:                  287  243  254  260  264  241  271  238  240  214
 Sorting of NBOs:                  204  289  205  197  201  196  267  235  249  233
 NBStor is confused about NOcc.
 Error termination via Lnk1e in C:\G03W\l607.exe at Sat Mar 07 15:46:25 2009.
 Job cpu time:  0 days  2 hours 26 minutes 38.0 seconds.
 File lengths (MBytes):  RWF=     91 Int=      0 D2E=      0 Chk=      3 Scr=      1

Can anyone tell me how to solve this problem??

regards,

Anindita