Section GeoOpt

Optimization data.

Where references are made to the list of atoms, the atoms are assumed to be in internal order. This may be different from the input-list of atoms.

nfree

number of independent optimization variables

idfree

indices (3,nr-of-atoms) for all atomic coordinates referring to the optimization variables (values 1..nfree) and/or LinearTransit parameters (values nfree+k, k being the k-th LT parameter). A zero value means that the coordinate is frozen.

all freedoms

A logical the flags whether or not all fundamental degrees of freedom in the system are allowed to vary. This is not the case when constraints are applied.

Gradients

The most recent values for the derivatives of the energy with respect to the atomic coordinates (cartesian or z-matrix, depending on the type of optimization variables).

Displacements

The most recent step executed for the atomic coordinates (optimization variables)

kmatrix

The connection matrix.

Hessian_CART

The Hessian matrix (second derivatives) as a n*n matrix, in the Cartesian coordinates representation. Note that the reduced storage mode (typically, Fortran upper-triangular) is not applied.

Hessian_ZMAT

Same, but now in the internal coordinates representation

Hessian inverted_CART

The inverted Hessian, in Cartesian coordinates

Hessian inverted_ZMAT

Likewise, in internal coordinates

Note: in most cases only one, or maybe two of the Hessian cases are present on TAPE13. They can be transformed into each other quite easily.

xyz old

cartesian coordinates at previous geometry cycle

zmatrix old

idem for internal coordinates