Overlay 9999

Controls handling of the checkpoint file.
0                 The run is an optimization or frequency run, so both the permanent and restart files are in the checkpoint file. Delete the                    restart information if the run is finishing normally (I.E. if the error termination ILSW bit is not set).
1                 The run is not an optimization. Save the permanent information (MOS, basis set info etc.) on the checkpoint file.
2                 Do not write anything to the checkpoint file.
3                 Archive data from the checkpoint file.
4                 Restart a multi-step job, recovering data from the checkpoint file and figuring out which job step to run next and whether it                    needs restart if an optimization or numerical frequency.
5                 Save data on the checkpoint file, but don't remove extra data (i.e., if a new version was not generated in this step).
0x               Defaults to 1.
1x               Remove Cartesian force constants from chk file if this is not a frequency job.
2x               Leave Cartesian force constants on the chk file even if this is not a frequency job.

IOp(99/6)

Controls output of Fortran files for other programs:
0                 No PolyAtom output.
1                 PolyAtom output in working precision to Fortran unit 8.
00               No GVB2P5 trans file.
10               GVB2P5 trans file to unit 14.
100            WFN file output.
200            WFNX file output.
1000           Use natural orbitals in WFN file.
10000         Regular Wfn/WfnX file.
20000         WFN/WFNX file should include magnetic orbital derivatives.
30000         WFN/WFNX file should include GIAO magnetic orbital derivatives.

IOp(99/7)

Controls whether MOs are written to the polyatom integral tape in LANL style.
0 No.
1 Yes.

IOp(99/8)

Reading temperature, pressure, and isotopes during multi-step energy calculations.
0                 Default (same as 1).
1                 No, use defaults.
2                 Yes.

IOp(99/9)

Controls archiving of dipole moment and other electric field derivatives, except for archiving from the checkpoint file.
0                 Archive all as is.
1                 Archive all, but rotates to z-matrix orientation first.
2                 Don't archive.

IOp(99/10)

Controls punching of assorted information (i.e., formatted output to unit 7).
0                 Nothing.
1                 Title.
2                 Atomic numbers and coordinates in format (I3,3D20.12).
4                 Derivatives (forces and force constants) in format (2X,3D20.12). These are in the Z-matrix orientation.
8                 The archive entry. This is independent of normal archiving to the main file.
16               An input deck for HONDO.
32               The molecular orbitals, in format suitable for guess=cards, in the standard orientation.
64               A GAMESS input deck.
128            The natural orbitals generated by link 601.
256            A WFN file for PROAIMS.
512            Use natural orbitals in WFN file.
1024           Output hyperfine tensors as input to Pickett's program (sent to the output file).
2048           Read a list of atoms to use in the Pickett input.

IOp(99/11)

Which type of database to update.
0                 Default (3).
1                 Old format.
2                 New format.
3                 Both.

IOp(99/12)

Flag for coordinate optimization.
0 No.
1 Yes; remove /ZMat/ and /ZSubst/ from the RWF and checkpoint files.

IOp(99/13)

Whether this is the end of the job step.
0                 Default (Yes).
1                 Yes.
2                 No.
3                 Go back to Link 1.

IOp(99/14)

Whether to attempt to express the final optimized structure in terms of the input z-matrix.
0                 Yes if there are 20 or fewer atoms.
1                 Yes.
2                 No.
3                 Yes, and update RWFs.

IOp(99/15)

Act as though in multi-step job of type <this value>.

IOp(99/16)

Treat the job as type (Info(7)) given by <this value>.

IOp(99/17)

Treat as MSJDon=<this value> step in a multi-step job.

IOp(99/18)

How many virtual orbitals to include in the WFN file.
0                 Default (None).
-1                Include all virtual orbitals.
N                Include N virtual orbitals.

IOp(99/33)

Controls debug print.
0 No debug print.
1 Debug print.

Last update: 3 November 2011