%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
C 2.443627 0.000814 -0.000879
N 1.289326 0.000263 -0.00069
H 3.523563 0.001327 -0.0012
Ta -0.917055 -0.000585 -0.000007
C -1.807736 -0.000659 1.980476
C -1.807762 -1.981278 0.000272
C -1.808966 -0.00052 -1.98004
C -1.808914 1.979264 0.000276
H -1.449057 -0.891255 2.518331
H -2.903504 -0.003595 2.004443
H -1.453666 0.892503 2.517111
H -1.449749 -2.518973 -0.890685
H -2.903529 -2.005371 -0.001814
H -1.452923 -2.518055 0.893055
H -2.904754 0.000553 -2.00326
H -1.453692 -0.892576 -2.517707
H -1.452228 0.891188 -2.517344
H -1.450987 2.517027 0.89123
H -2.904706 2.002381 0.002834
H -1.454953 2.516493 -0.892559

-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


