printAtomPairInfo.py

usage: printAtomPairInfo.py [-h] [-o OUTFILE] [-t1 TARGETS_1] [-t2 TARGETS_2]
                            [-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
                            [-ls] [-i INFO]
                            [-csv [{comma,semicolon,tab,space}]]
                            [input file [input file ...]]

print information about pairs of atoms in Gaussian, ORCA, or Psi4 output files

positional arguments:
  input file            a coordinate file

optional arguments:
  -h, --help            show this help message and exit
  -o OUTFILE, --output OUTFILE
                        output destination
                        Default: stdout
  -t1 TARGETS_1, --first-targets TARGETS_1
                        print info from target atoms
  -t2 TARGETS_2, --second-targets TARGETS_2
                        print info from target atoms
  -if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
                        file format of input - xyz is assumed if input is stdin
  -ls, --list           list info categories and exit
  -i INFO, --info INFO  information to print
                        Default is all info
  -csv [{comma,semicolon,tab,space}], --csv-format [{comma,semicolon,tab,space}]
                        print info in CSV format with the specified separator
                        Default: do not print in CSV format