%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
O 1.34953249 0.21519664 0.19946067
H 1.83269071 0.93953151 0.6196446
Nb -0.58919806 -0.11366231 0.01522376
N -2.59228258 0.17031689 0.18755603
N -0.67142034 -1.8334351 -0.98650769
N -0.56897364 1.54300135 -1.15190175
N -0.55713517 -0.31347269 2.0316576
H -3.2602014 -0.49330649 -0.19578222
H -3.08571813 0.93800215 0.63584414
H -0.63488356 -1.91363127 -1.99993047
H -0.62908946 -2.75493027 -0.55781072
H -1.40104057 2.05520241 -1.42564644
H 0.27545324 2.0755736 -1.34196788
H 0.28995802 -0.21389061 2.58420934
H -1.38622864 -0.30123533 2.61652443

-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


