%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 1.917168 0.000457 -0.237248
Nb 0.149642 0.000015 -0.027083
N -2.074606 -0.000102 0.215357
N -0.2 -1.795568 -0.967941
N -0.199811 1.798039 -0.963345
N 0.258505 -0.002996 2.023811
H -2.645228 -0.820747 0.423594
H -2.645612 0.819979 0.424726
H -1.129656 -2.09072 -1.248174
H 0.518024 -2.407475 -1.341625
H -1.129418 2.094824 -1.242013
H 0.518405 2.410725 -1.335383
H 1.120015 -0.003513 2.561385
H -0.567817 -0.002949 2.610721

-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


