An example for running OPTIM with the interface of Gaussian03.
It requies the followings to run:

1) The system knows where the Gaussian03 executable file "g03" is.

2) Four input files: odata, gaussian.inp.pre, gaussian.inp.after and gaussian.name. Currently the names of these files are fixed in OPTIM.

     (a) The "odata" file is prepared in a general way with the keyword "GAUSSIAN03 charge multi", where charge is the total charge of the system and multi is the spin multiplicity. In this example, it is a minium geometry search of a water molecule.

     (b) The "gaussian.name" file defines the element of each atom, following the same sequence as the Cartesian coordinates in the "odata" file. 

     (c) The "gaussian.inp.pre" file includes "link 0 section" and "route section" of a general Gaussian03 input file. All the lines and the keywords represented here are essential and can't be omitted. The name of the checkfile, "gaussian.chk", are fixed in OPTIM. Please do not change it. If your job requires a Hessian calculation, the program will replace the "Force" keywords with "Freq=NoRaman" automatically. There must not be any blank lines at the end!

     (d) The "gaussian.inp.after" includes parameters that needs to be put after the coordinates in the Gaussian input file. This file can be omitted and generated automatically by OPTIM with three blank lines in it.

3) Temporary output files gaussian.chk, gaussian.grad, gaussian.out.old, gaussian.energy, gaussian.inp, gaussian.out and Test.FChk are regenerated at each step and only includes the information of the previous step or the current step. If the file "gaussian.chk" exist when submitting the job, the program will try to read electron density from it as the initial guess. So please delete it if necessary.

4) The atom coordinates of each step are output in gaussian.xyz file.
