Information about the 'forward' IRC path. The choice, which direction down from the Transition State is forward or backward is arbitrary. By definition, in ADF the forward direction is in the positive direction along the first Hessian eigenvector, for which the sign convention is that the largest coefficient is positive.
PathStatus
Status (string) variable for the 'forward' half of the IRC path. May be 'EXEC', or 'DONE', 'UNKNOWN', 'WAIT', 'OFF'
PointStatus
Status variable for the current point at the 'forward' path. May be 'DONE', 'EXEC'
nset
Size of arrays to store data in the IRC points along the path. Will be increased when too small
pivot
Coordinates of the current pivot point
xyz
Cartesian coordinates of the IRC points (3,natoms,nset)
zmatrix
Internal coordinates of the IRC points (3,natoms,nset)
Path
Lengths measures in mass-weighted metric along the path to the IRC points
Curvature
Local curvature values of the path at the IRC points
Energies
Energy values at the IRC points
Gradients
Energy gradients at the IRC points (one value: the gradient along the path. The orthogonal components are presumably zero)
Dipole
Dipole moments at the IRC points
AtomCharge Mulliken
Mulliken atom charges at the IRC points
FragmentCharge Hishfeld
Hirshfeld fragment charges at the IRC points
AtomCharge_initial Voronoi
Voronoi atomic charges at the IRC points, corresponding to sum-of-fragments densities
AtomCharge_SCF Voronoi
Voronoi atomic charges at the IRC points, corresponding to the SCF densities
CurrentPoint
Integer index of the current IRC point (in the set of nset points)
step
Current step length
