Technical Support Information
Last update: 26 September 2006

Overlay 9999

5 6 7 8 9 10 11 12 13 14 15 16 17 18 33

IOp(9999/5)

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 chk file, but don't remove extra data (i.e., if a new version was not generated in this step).

IOp(9999/6)

Controls output of Fortran unformatted 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        WFN file output with magnetic orbital derivatives.

300        WFN file output with GIAO magnetic orbital derivatives.

1000      Use natural orbitals in WFN file

IOp(9999/7)

Controls whether MOs are written to the polyatom integral tape in LANL style.

0        No.

1        Yes.

IOp(9999/8)

Reading temperature, pressure, and isotopes during multi-step energy calculations:

0        Default (same as 1).

1        No, use defaults.

2        Yes.

IOp(9999/9)

Controls archiving of dipole moment and other electic field derivatives, except for archiving from the chk file.

0        Archive all as is.

1        Archive all, but rotates to z-matrix orientation first.

2        Don't archive.

IOp(9999/10)

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 independant 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(9999/11)

Which type of database to update:

0        Default (3).

1        Old format.

2        New format.

3        Both.

IOp(9999/12)

Flag for coordinate optimization:

0        No.

1        Yes; remove /ZMat/ and /ZSubst/ from the rwf and chk files.

IOp(9999/13)

Whether this is the end of the job step:

0        Default (Yes).

1        Yes.

2        No.

3        Go back to Link 1.

IOp(9999/14)

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(9999/15)

Act as though in multi-step job type IOp(15).

IOp(9999/16)

Treat the job as type (Info(7)) given by IOp(16).

IOp(9999/17)

Treat as MSJDon=IOp(17) step in a multi-step job.

IOp(9999/18)

How many virtual orbitals to include in the WFN file.

0        Default (None).

-1       Include all virtual orbitals.

N       Include N virtual orbitals.

IOp(9999/33)

CONTROLS DEBUG PRINT:

0        NO DEBUG PRINT.

1        DEBUG PRINT.