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##

Look at Results

The `energy` file includes the total energy of all cycles of a
structure optimization completed so far. To get a display of energies
and gradients use the UNIX command `grep cycle gradient`

which
yields, e.g. H_{2}
O.
cycle = 1 SCF energy = -76.3432480651 |dE/dxyz| = 0.124274
cycle = 2 SCF energy = -76.3575482860 |dE/dxyz| = 0.082663
cycle = 3 SCF energy = -76.3626983371 |dE/dxyz| = 0.033998
cycle = 4 SCF energy = -76.3633251080 |dE/dxyz| = 0.016404
cycle = 5 SCF energy = -76.3634291559 |dE/dxyz| = 0.010640
cycle = 6 SCF energy = -76.3634910117 |dE/dxyz| = 0.000730

This should be self-evident. To see the current--or, if the
optimization is converged, the final--atomic distances use the tool
`dist`

. Bond angles, torsional angles etc. are obtained with the
tools `bend`

, `tors`

, `outp`

, etc. In the file
`gradient`

are the collected cartesian coordinates and
corresponding gradients of all cycles. The values of the general
coordinates and corresponding gradients are an output of `relax`
written to `job.<cycle>`

of `job.last`

within `jobex`. To
look at this search for ``Optimization statistics`

' in
`job.last`

or `job.<cycle>`

.

TURBOMOLE M