#!/bin/sh


$ADFBIN/adf  <<eor
TITLE  HgMeBr, spinorbit, ZORA

Atoms
 Hg  0.0                 0.0                 0.0
 Br  0.0                 0.0                -2.406
 C   0.0                 0.0                 2.074
 H   1.0289885545161663  0.0                 2.4628220089896287
 H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
 H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
End

Basis
 Type DZ
 Core None
End

Symmetry  NOSYM

XC
 GGA PW91
End

NumericalQuality Good

Relativistic  SpinOrbit  ZORA

SAVE TAPE10

eor

rm -f t12.rel 


$ADFBIN/nmr  <<eor
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor
mv TAPE21 HgMeBr.t21