Subject: CCL Question

From: Jorge Gonzalez <uccajgo7(at)netscape.net>
Date: Sun, 08 Feb 2004 12:35:00 -0500

Dear CCL users:
 I am trying to calculate NMR chemical shift using g98 with 
B3LYP/6311+g** and nmr option GIAO.
The SCF GIAO Magnetic shielding tensor looks like:
XX=253.7030   YX= -0.0430   ZX= 0.1651
XY=0.0355       YY= 249.0213  ZY=70.9832
XZ= 0.2043       YZ= 102.8373   ZZ= 314.8870
I was expecting to have a symmetric, or at least very close to a 
symmetric tensor respect to the diagonal but the components ZY and YZ 
seems to be quite different.
Did any one observe that before?
Any suggestions or comments are wellcome!!!!
Many thanks in advance.

Jorge Gonzalez
Complex Carbohydrate Research center
Univeristy of Georgia
315 Riverbend Road
Athens, 30602 GA
e-mail: uccajgo7(at)netscape.net