every directory contains structures
upon which the shifts were calculated.
first number of xyz corresponds to the 
specific ODIS, as noted in files 'odis.txt'.
second number corresponds to the rotational
conformers.
each directory has one exampple of orca input
titled 'shifts.orca' and also the orca inputs 
for the caluclation of reference shifts on the
free guest molecules titled 'ref.orca'.

