From owner-chemistry@ccl.net Sat Sep  7 12:14:01 2013
From: "Atekeh Tarahhomi tarahhomi_at+*+yahoo.com" <owner-chemistry||server.ccl.net>
To: CCL
Subject: CCL:G: NBO analysis
Message-Id: <-49151-130907075400-22622-kA2U2+UB58vkw0xv7erUpw||server.ccl.net>
X-Original-From: "Atekeh  Tarahhomi" <tarahhomi_at(~)yahoo.com>
Date: Sat, 7 Sep 2013 07:53:59 -0400


Sent to CCL by: "Atekeh  Tarahhomi" [tarahhomi_at]_[yahoo.com]
Dear CCL members,
I performed a NBO analysis (with gaussian program) of one molecule with route sections: 
#p pop=nbo b3lyp/6-311++g(d,p) density=current
And also,
#p pop=nbo b3lyp/6-311++g(d,p) iop(6/40=1)


From owner-chemistry@ccl.net Sat Sep  7 12:49:01 2013
From: "Atekeh Tarahhomi tarahhomi_at{}yahoo.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL:G: NBO analysis
Message-Id: <-49152-130907080205-23160-bLh7h+6wlD4Roe020u5nzg+*+server.ccl.net>
X-Original-From: "Atekeh  Tarahhomi" <tarahhomi_at#yahoo.com>
Date: Sat, 7 Sep 2013 08:02:04 -0400


Sent to CCL by: "Atekeh  Tarahhomi" [tarahhomi_at%a%yahoo.com]
Dear CCL members,
I performed a NBO analysis (with gaussian program) of one molecule with route sections: 
#p pop=nbo b3lyp/6-311++g(d,p) density=current
And also,
#p pop=nbo b3lyp/6-311++g(d,p) iop(6/40=1)


From owner-chemistry@ccl.net Sat Sep  7 14:36:00 2013
From: "Atekeh Tarahhomi tarahhomi_at!A!yahoo.com" <owner-chemistry/./server.ccl.net>
To: CCL
Subject: CCL:G: NBO analysis
Message-Id: <-49153-130907143540-16309-bdh1SPRQ2gz2YGCyn0tmhw/./server.ccl.net>
X-Original-From: "Atekeh  Tarahhomi" <tarahhomi_at++yahoo.com>
Date: Sat, 7 Sep 2013 14:35:39 -0400


Sent to CCL by: "Atekeh  Tarahhomi" [tarahhomi_at#%#yahoo.com]
Dear CCL members,
I performed a NBO analysis (with gaussian program) of one molecule with route sections: 
#p pop=nbo b3lyp/6-311++g(d,p) density=current
And also,
#p pop=nbo b3lyp/6-311++g(d,p) iop(6/40=1)
.$nbo bndidx $end
 and the following message appeared in both cases: 
NATURAL BOND ORBITAL ANALYSIS:
A bond orbital with an occupancy of  2.03551 electrons was found!
Please check you input data.
After this message the usual analysis with NATURAL BOND ORBITAL ANALYSIS is not carried out.
How can I avoid this problem and obtain the complete NBO analysis?

Best wishes,
Atekeh