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Punch

This output specification keyword allows the user to “punch”—in more modern parlance, send to a separate output file—useful information at various points in the calculation. The output is disposed of in whatever manner is usual for Fortran alternate-unit output under the appropriate operating system (for example, unit 7 is sent to the file fort.7 under UNIX). Options are used to specify what information should be output. All of these options can be combined, except that only one of MO and NaturalOrbitals can be requested. Note, however, that they are distinct and non-interacting. For example, Punch(MO, GAMESS) sends both the molecular orbital and GAMESS input information to the file; it does not format the MO information in GAMESS input format.

Archive

Requests that a summary of the important results of the calculation be punched. This output is in the same format used by the Browse Quantum Chemistry Database System.

Title

Outputs the title section.

Coord

Outputs the atomic numbers and Cartesian coordinates in a form which could be read back into Gaussian.

Derivatives

Outputs the energy, Cartesian nuclear coordinate derivatives, and second derivatives in format 6F12.8, suitable for later use with Opt=FCCards.

MO

Outputs the orbitals in a format suitable for Guess=Cards input.

NaturalOrbitals

Outputs natural orbitals (for the density selected with the Density keyword).

HondoInput

Outputs an input deck for one version of Hondo, which is probably easily modified to fit most others.

GAMESSInput

Outputs an input deck for GAMESS.

All

Outputs everything except natural orbitals.


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