%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
O 2.244389 0.000427 0.045431
H 2.695653 -0.778206 0.414636
H 2.696262 0.779013 0.413972
Nb -0.176442 -0.000059 -0.013568
N 0.330992 1.742391 -0.799404
N -0.266323 0.002341 1.944917
N -2.104703 -0.001145 -0.377412
N 0.332296 -1.743896 -0.795648
H 1.215139 1.947704 -1.26223
H -0.344415 2.47822 -1.00113
H -0.273958 0.837647 2.531494
H -0.27238 -0.830718 2.534682
H -2.843888 -0.001276 0.322897
H -2.513357 -0.00172 -1.313448
H -0.342503 -2.4804 -0.996932
H 1.216628 -1.949094 -1.258261

-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


