The PUT command may be used at any point in the input to print, or write to a file, the current geometry. The syntax is
If style is GAUSSIAN, a complete Gaussian input file will be written; in that case, info will be used for the first (route) data line, and defaults to `# SP'.
If style is XYZ, an XYZ file will be written (see also section 10.1.2). If style is XYZGRAD, an XYZ file including energy gradients will be written (columns are: x,y,z,charge,gx,gy,gz; gradient is given in -1*eV/A) If style is CRD, the coordinates will be written in CHARMm CRD format.
If style is MOLDEN, an interface file for the MOLDEN visualization program is created; further details and examples are given below.
If style is IRSPEC, a gnuplot input file will be written, which can be used to plot an IR spectrum. The gnuplot file contains Lorentz functions with the results of the previous vibrational calculation (VSCF 54.1, VCI 55.1). Input examples can be found in these chapters.
If style is XML, a dump of the current state is
written, including variables, geometry, basis set, latest
orbitals. The file format is well-formed XML, according to the
https://www.molpro.net/info/2015.1/lib/schema/molpro-output.html schema. In this case, additional options can be given:
If style is of the form BABEL/format, then, where possible, the external shell command obabel will be used to convert the geometry to any format supported by the OpenBabel package. For the possible values of format, see OpenBabel's documentation. If obabel is not installed on the system, then nothing happens.
If style is omitted, the Z-matrix, current geometry, and, where applicable, gradient are written.
file specifies a file name to which the data is written; if blank, the data is written to the output stream. If status is omitted or set to NEW, any old contents of the file are destroyed; otherwise the file is appended.