%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
N -0.036314 0.114719 -2.341906
H -0.217138 -0.808776 -2.734218
H 0.862003 0.453625 -2.683658
H -0.771006 0.754808 -2.63936
Zr 0.00175 -0.006154 0.086114
Cl 0.02275 -0.070196 2.507429
Cl -0.169232 -2.450256 -0.392221
Cl -2.459267 0.170091 -0.28563
Cl 2.455546 -0.165532 -0.340928
Cl 0.168459 2.459625 -0.253002

-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


