Largest allowed point group, as Hollerith string. 0ĭefault (determined in the symmetry package, currently 1.d-8).ġ0 N, use same tolerance for orientation. Tolerance for distance comparisons in symmetry determination. Keep going, and leave symmetry on, using the new symmetry. Keep going, and leave symmetry on, using the old symmetry. Same as 5, but get symmetry info from the checkpoint.Īction taken if the point group changes during an optimization. Recover the previous symmetry operations from the RWF, and confirm that the new structure has the same symmetry. However, the molecule is not oriented.īring the molecule to a symmetry orientation, but then disable further use of symmetry.Ĭall Symm once with loose cutoffs, symmetrize the resulting coordinates then confirm symmetry with tight cutoffs. Note that symmetry is still called, and will determine the framework group. Leave symmetry in whatever state it is presently in. Turns on symmetry same as 0 for molecules but turns on assignment of space group operations for PBC. This is not correct for the linear independence check, but is useful for debugging the derivative transformation routines.Ībort 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). are in use, test the variables for linear indep, and abort the job if they’re dep.Ĭompute nuclear forces as well as second derivatives for the test. Perform the test, but do not abort the job. The atomic numbers and coordinates are punched in (I2,3E20.12). Note: atoms will not take the atomic numbers, so they are not punched. 0Ībort the run for zero atomic distances only.Ībort the run if any atoms are within 0.5 Å.ĭo not abort the run regardless of 0 distances. Printing of z-matrix and resultant coordinates. Print dihedral angles, using a distance cutoff for connectivity info.ĭo not print the Cartesian coordinates in the input orientation.ĭo print the Cartesian coordinates in the input orientation.Īngles within 0.001 degree of 109.471 will be set to ACOS(-1/3). Print dihedral angles, using the z-matrix for connectivity info. Use cutoffs instead of the z-matrix for determining which angles to print. Print the angle matrix, using z-matrix connectivity if possible.
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