From owner-chemistry(+ at +)ccl.net Sun Nov 27 01:58:01 2005
From: "Ricky Shen hxhgxy2]-[163.com" <owner-chemistry(_)server.ccl.net>
To: CCL
Subject: CCL:G: NBO error
Message-Id: <-30076-051126215623-4558-LTWGvo9v0EpuGEdDzMOg9g(_)server.ccl.net>
X-Original-From: "Ricky  Shen" <hxhgxy2===163.com>


Sent to CCL by: "Ricky  Shen" [hxhgxy2_+_163.com]
Hi

I'm a new subscriber of CCL. Im so sorry if the problem are repeated to previous. I searched the CCL but cant find the answer. 

 A NBO calculation gives the error message: "NBO cannot handle linearly dependant basis sets"  and does not give the result of NBO calcultions

 Gaussian version: G98 a11

 Input file:

 p b3lyp 6-311++g** nmr iop(10/46=1) pop=nboread

  No title specified

  0  1
 16    0.000000    0.000000   -3.515383
  7    0.000000    1.258723   -2.490845
  .........

nbo nlmo bndidx ncs end

How to resolve this problem? Thank You very much

Richy Shen

E-mail:hxhgxy2-.-163.com