Printing of distance and angle matrices.
|0||Default: print if ≤50 atoms.|
|1||Do not print the distance matrix.|
|2||Print distance matrix.|
|00||Default: do not print.|
|10||Do not print the angle matrix.|
|20||Print the angle matrix, using z-matrix connectivity if possible.|
|30||Use cutoffs instead of the z-matrix for determining which angles to print.|
|000||Default: same as 100.|
|100||Do not print dihedral angles.|
|200||Print dihedral angles, using the z-matrix for connectivity info.|
|300||Print dihedral angles, using a distance cutoff for connectivity info.|
|0000||Default: print only for small cases.|
|1000||Do not print the Cartesian coordinates in the input orientation.|
|2000||Do print the Cartesian coordinates in the input orientation.|
Tetrahedral angle fixing
|0||Default (don’t test).|
|1||Angles within 0.001 degree of 109.471 will be set to ACOS(-1/3).|
|2||Do not test for such angles.|
Printing of z-matrix and resultant coordinates.
|0||Default (print if 50 atoms or less).|
Crowding abort control.
|0||Default (same as 1).|
|1||Abort the run for zero atomic distances only.|
|2||Abort the run if any atoms are within 0.5 Å.|
|3||Do not abort the run regardless of 0 distances.|
|1||Yes, in ‘atoms’ format (3E20.12). Note: atoms will not take the atomic numbers, so they are not punched.|
|2||Yes, in format suitable for coord. input to Gaussian. The atomic numbers and coordinates are punched in (I2,3E20.12).|
Internal coordinate linear independence.
|0||Default (same as 2).|
|1||Perform the test, but do not abort the job.|
|2||Do not perform the test.|
|3||If internal cords. are in use, test the variables for linear indep, and abort the job if they’re dep.|
|10||Compute nuclear forces as well as second derivatives for the test. This is not correct for the linear independence check, but is useful for debugging the derivative transformation routines.|
|100||Abort the job if the number of z-matrix variables is not exactly the number of degrees of freedom (i.e., this is not a full optimization).|
|-1||Turns on symmetry; same as 0 for molecules but turns on assignment of space group operations for PBC.|
|0||Leave symmetry in whatever state it is presently in.|
|1||Unconditionally turn symmetry off. Note that symmetry is still called, and will determine the framework group. However, the molecule is not oriented.|
|2||Bring the molecule to a symmetry orientation, but then disable further use of symmetry.|
|3||Don’t even call Symm.|
|4||Call Symm once with loose cutoffs, symmetrize the resulting coordinates then confirm symmetry with tight cutoffs.|
|5||Recover the previous symmetry operations from the RWF, and confirm that the new structure has the same symmetry.|
|6||Same as 5, but get symmetry info from the checkpoint.|
|10||Do re-orientation for PBC.|
|20||Suppress re-orientation for PBC.|
|100||Turn on symmetry operations for PBC.|
Action taken if the point group changes during an optimization.
|2||Keep going, and leave symmetry on, using the old symmetry.|
|3||Keep going, and leave symmetry on, using the new symmetry.|
|4||Abort the job.|
Tolerance for distance comparisons in symmetry determination.
|0||Default (determined in the symmetry package, currently 1.d-8).|
|N<0||10N, use same tolerance for orientation.|
Tolerance for non-distance comparisons in symmetry determination.
|0||Default (determined in the symmetry package, currently 1.d-7).|
|N<0||10N, use same tolerance for orientation.|
Largest allowed point group, as Hollerith string.
Number (1-3 for X-Z) of axis to help specify which subgroup of the type specified in IOp(2/19) to use.
Atomic values to use in symmetry assignment/orientation.
|10||Print symmetry coordinates to high precision.|
|20||Do not print symmetry coordinates to high precision.|
|100||Save standard orientation as input orientation.|
|200||Do not save standard orientation as input orientation.|
Update of coordinates from current z-matrix.
|2||Yes, but remove z-matrix.|
Read in vector of atom types (for debugging).
|1||Yes, format (50I2)|
Save (initial) structure and possible constraints in RWF 698.
|2||Pick up structure from RWF 698 on the checkpoint file.|
|3||Read in structure from input stream.|
Force constants for harmonic constraints.
|-2||Read in force constants for each Cartesian coordinate.|
|0||Default (no constraint unless reading constraint from checkpoint file).|
Count nearest neighbor interactions.
|N||Count atoms within N/100 Å as neighbors.|
Print standard orientation to high precision.
Control for symmetry package.
|00||Default (12, unless COM was specified, in which case 21).|
|2||Do not rotate to principal axes.|
|10||Rotate to old axes for C1, Cs, and Ci.|
|20||Use principal axes for C1, Cs, and Ci.|
Last updated on: 21 October 2016. [G16 Rev. C.01]