%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:

1 1
S 1.99804641 0.18922185 -0.34556167
H 2.48770178 0.92396894 0.67674545
H 2.3510066 -0.9896614 0.20611006
Nb -0.97580924 0.02646516 -0.01835535
N -2.91642832 0.07650217 0.22584077
N -0.7758192 -1.6086226 -1.07963735
N -0.70972511 1.65714602 -1.10506343
N -0.38802231 -0.2033087 1.85987314
H -3.5863944 -0.58429222 -0.16509165
H -3.40425917 0.78528102 0.77746231
H -0.71271492 -1.63307973 -2.09826715
H -0.62879402 -2.5449028 -0.70081377
H -1.49885454 2.16616138 -1.5029234
H 0.15115632 2.16441825 -1.29684787
H 0.49547416 0.06349328 2.28649276
H -1.0427435 -0.48953017 2.58809477

-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


