Subject: Mysterious G98W output

From: "Olegas Eicher-Lorka" <[email-masked]>
Date: Tue, 20 Nov 2001 14:52:10 +0100

Dear CCLers,

When doing B3LYP Opt's (using #P) we've only recently started to get this in the output file:

                       Isotropic Fermi Contact Couplings
     Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
   1  C(13)              0.00908      10.21192       3.64387       3.40633
   2  C(13)             -0.00326      -3.66731      -1.30859      -1.22328
   3  H                  0.00155       6.93828       2.47575       2.31436
   4  H                  0.00017       0.77599       0.27689       0.25884
   5  H                  0.00017       0.77424       0.27627       0.25826
   6  S(33)              0.18303      62.86418      22.43151      20.96923
   7  H                  0.00016       0.73397       0.26190       0.24483
   8  H                  0.00017       0.73965       0.26392       0.24672
   9  Cu(63)             0.89938    1066.75970     380.64649     355.83273
  10  Cu(63)             0.89702    1063.96061     379.64770     354.89906

Just one simple question... what exactly is all of this, it looks a bit 'NMRish" is it?

Thanks

Olegas