%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
S 1.80906067 0.05791953 0.09020499
H 1.9166036 1.21058593 0.79027449
Nb -0.70699182 -0.14606243 -0.00424556
N -2.68069082 0.20757827 0.23563999
N -0.70771298 -1.83452199 -1.03425062
N -0.62165255 1.53136162 -1.13143577
N -0.58439534 -0.37707272 2.00149752
H -3.38792695 -0.42032178 -0.14054881
H -3.13291691 0.98319327 0.71576551
H -0.63145249 -1.89127798 -2.04817262
H -0.61541841 -2.76169758 -0.62325875
H -1.44036249 2.09449761 -1.34296588
H 0.23533492 2.01952626 -1.37208445
H 0.28139491 -0.35784838 2.53128091
H -1.39373229 -0.31659915 2.61262114

-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


