CCL:Optimization

From: Gurpreet Singh <gurpreetsingh147)at(yahoo.com>
Subject: CCL:Optimization
Date: Wed, 11 Jun 2003 07:04:14 -0700 (PDT)

Dear CCLers,
             We are trying to do an optimization of the
 x-ray
 Hydrogen positions of alanine (for example) and
 compare them to
 Neutron Diffraction data using Gaussian98. However,
 the output
 (Input Orientation or Standard Orientation) is not in
 the same
 format (ie fractional or cartesian coordinates) as
 that of the
 x-ray/neutron diffraction data.
             In the calculation, some of the larger
 atoms (ie
 Carbon and Nitrogen ) are frozen (ie not to be
 optimized) and we
 do not want those coordinates to change. They are
 supposed to
 remain invariant.
             Is there any way to get the Gaussian
 output in
 fractional/cartesian coordinates so as to compare with
 the input
 file?
 Thank YOu
 Gurpreet Singh
 Project Assistant,
 National Chemical Laboratory,
 Pune,
 India