13.4 Writing Gaussian, XMol or MOLDEN input (PUT)

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

PUT,style,file,status,info

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 9.3.2).

If style is MOLDEN, an interface file for the MOLDEN visualization program is created; further details and examples are given below.

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 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.