symmetry,nosym
gthresh,energy=1.d-8
orient,mass
gdirect
bohr
geometry={
O 0.000000 0.000000 -0.136392
H 0.000000 1.423659 0.981343
H 0.000000 -1.423659 0.981343
}
basis={
default,cc-pVDZ
set,jkfit
default,vdz/jkfit
}
{df-hf,df_basis=jkfit;accu,16}
e=energy
prog(1)='DF-HF'
magprop;varsave
magtens_can=MAGTENSOR
rotgtens_can=ROTGTENSOR
locali,pipek
magprop;varsave
magtens_loc=MAGTENSOR
rotgtens_loc=ROTGTENSOR

e_old=-76.026744865908
magtens_old(1) = [ -2.81008796  0.00000000  0.00000000  0.00000000  -2.72609996\\
                        0.0000000  0.00000000  0.0000000  -2.78572858]
rotgtens_old(1) = [ 0.62951292  0.00000000  0.00000000  0.00000000  0.66403737 \\
                        0.00000000  0.00000000  0.00000000  0.69632511]
show,e,magtens_can,magtens_loc,magtens_old,rotgtens_can,rotgtens_loc,rotgtens_old
dele=max(abs(e-e_old))
delmagcan=max(abs(magtens_can-magtens_old))
delmagloc=max(abs(magtens_loc-magtens_old))
delrotgcan=max(abs(rotgtens_can-rotgtens_old))
delrotgloc=max(abs(rotgtens_loc-rotgtens_old))
ierr=0
if(dele.gt.1.d-7) ierr=1
if(delmagcan.gt.1.d-5) ierr=1
if(delmagloc.gt.1.d-5) ierr=1
if(delrotgcan.gt.1.d-5) ierr=1
if(delrotgloc.gt.1.d-5) ierr=1

if(ierr.eq.1) then
table,prog,e,e-e_old
title,Results for job h2o_mag.inp
title,ERRORS DETECTED in h2o_mag.inp. Max error for energy=$dele

table,magtens_can,magtens_can-magtens_old
title,Results for job h2o_mag.inp
title,ERRORS DETECTED in h2o_mag.inp. Max error for magnetizability tensors (canonical)=$delmagcan

table,magtens_loc,magtens_loc-magtens_old
title,Results for job h2o_mag.inp
title,ERRORS DETECTED in h2o_mag.inp. Max error for shielding tensors (local)=$delmagloc

table,rotgtens_can,rotgtens_can-rotgtens_old
title,Results for job h2o_mag.inp
title,ERRORS DETECTED in h2o_mag.inp. Max error for rotational g tensors (canonical)=$delrotgcan

table,rotgtens_loc,rotgtens_loc-rotgtens_old
title,Results for job h2o_mag.inp
title,ERRORS DETECTED in h2o_mag.inp. Max error for rotational g tensors (local)=$delrotgloc

else
table,prog,e
title,Results for job h2o_mag.inp
title,No errors in h2o_mag.inp, max error for energy=$dele, max error for magnetizability tensors (canonical)=$delmagcan, max error for magnetizability tensors (local)=$delmagloc, max error for rotational g tensors (canonical)=$delrotgcan, max error for rotational g tensors (local)=$delrotgloc.
endif