From owner-chemistry@ccl.net Mon Jun  2 01:49:00 2014
From: "A Reisi areisi_+_kashanu.ac.ir" <owner-chemistry{=}server.ccl.net>
To: CCL
Subject: CCL:G: Error in pop=NCS calculation with Gaussian 09
Message-Id: <-50134-140602014312-10144-Rb45Aoz+evXrKcr/2+DBLA{=}server.ccl.net>
X-Original-From: "A  Reisi" <areisi(_)kashanu.ac.ir>
Date: Mon, 2 Jun 2014 01:43:10 -0400


Sent to CCL by: "A  Reisi" [areisi*_*kashanu.ac.ir]
Hi
I want to do this calculation in Gaussian:
#nmr=giao b3lyp/6-311+g(d) pop=ncs
for Corannulene (C20H10) with 18 Bq atoms. Calculation was done with "Normal termination of Gaussian 09 ...." at the end of the output file but in "NATURAL BOND ORBITAL ANALYSIS" section Was typed "A bond orbital with an occupancy of 2.12700 electrons was found!" I need to this section. Please help to me if It is possible.
A. Reisi