CCL:G: Wilson B matrix in Gaussian



 Sent to CCL by: "Wolfgang   Quapp" [quapp]*[rz.uni-leipzig.de]
 Dear ALL,
 I try to include Gaussian03 into a calculation of a
 reaction path. I have to use z-matrix coordinates
 (non redundant) of a given structure for the input.
 I need in the output file:
  energy, gradient, Hessian, and
  (non-massweighted) metric-matrix G, or the
  Wilson B-matrix in the given internal curvilinear
 coordinates being z-matrix-coordinates.
 I tested the IOp(1/33=2) or IOp(1/33=3) which gives a
 B matrix in "full" redundant coordinates, however,
 only 12 lines (?) for every sort of molecule.
 However, it does not include in the set of the "full"
 redundant coordinates all the pre-given z-matrix
 coordinates. Thats why,
 it is not possible, that I simple delete some lines of
 the "full" G-matrix because at least one internal
 coodinate of the given Z-matrix is missing in the
 so-called "full"-redundant internals.
 Because it is possible to obtain gradient and Hessian
 in the given Z-Matrix coordinates,
  using  opt=(Z-Matrix,CALCALL),
 it has to be a procedure inside Gaussian which uses
 the true B-Matrix. Is there any possibility to get
 the desired values being an external user?
 With many thanks for your help in advance
 Wolfgang Quapp
 quapp a rz.uni-leipzig.de