%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
O 1.318369 -0.000205 0.000192
H 1.896994 0.788779 -0.000908
H 1.897009 -0.789178 0.000897
Ta -0.891045 -0.000241 0.000151
C -1.782329 -0.000101 1.980174
C -1.78804 -1.974994 0.000065
C -1.782231 -0.000388 -1.979991
C -1.788174 1.974411 0.000055
H -1.439497 -0.890407 2.528967
H -2.878854 0.000986 1.992126
H -1.437672 0.889181 2.529465
H -1.444965 -2.517856 -0.893693
H -2.884177 -1.98488 0.001533
H -1.442505 -2.518718 0.892351
H -2.878753 -0.001705 -1.992069
H -1.437334 -0.88954 -2.52933
H -1.439563 0.890046 -2.528672
H -1.44518 2.517226 0.893891
H -2.884311 1.984226 -0.001491
H -1.442602 2.518197 -0.892166

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


