%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
C 2.44003992 -1.39372264 -0.09483836
N 1.43749638 -0.82637188 -0.05819416
H 3.3738231 -1.9276871 -0.12978705
Nb -0.81586389 0.20961822 -0.01174414
N 0.00261678 0.98035989 -1.64193309
N -2.46166887 1.26955474 0.06752161
N -1.5758629 -1.57266111 -0.30331618
N -0.15492733 0.47917717 1.83545312
H -0.51698237 1.5706902 -2.28986575
H 0.9873094 0.96455314 -1.89647776
H -3.41013064 0.91028714 -0.02708856
H -2.48639584 2.28050297 0.21265283
H -1.70895491 -2.00767563 -1.21683769
H -1.78404227 -2.24636961 0.43440802
H -0.7369909 0.86963189 2.57504228
H 0.80342824 0.37862895 2.16113958

-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


