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16.9.0.2 Features

The following, when found in the Molpro output, are recognized and marked up.

• All results (energies, properties).
• The input data for the job.
• Geometries, displayed using a configurable 3-dimensional model.
• 3-dimensional isosurface plots of molecular orbitals and electron densities, where these have ben calculated by Molpro's CUBE facility.
• Intermediate points in geometry optimizations, either individually or as a complete trajectory. Graphical convergence of energy in geometry optimization.
• Generation of restart input files using the geometry at any chosen point in a geometry optimization within the job.
• Normal modes and frequencies, including graphical display of normal coordinates.
• Tables, including optional presentation as 2-dimensional plots using Google Chart.