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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 1
N 1.564204 -0.200158 0.022554
H 2.008236 0.604297 0.469426
H 1.929277 -0.228929 -0.931324
H 1.926013 -1.030761 0.496248
Nb -0.855687 0.044314 0.014119
N -2.812487 -0.097814 0.209696
N -0.579841 -1.564417 -1.12328
N -0.717207 1.721649 -0.991533
N -0.406429 0.257907 1.940341
H -3.307783 -0.852881 0.686652
H -3.488477 0.574107 -0.15125
H -1.364632 -2.025451 -1.581461
H 0.249868 -2.145151 -1.217159
H -0.697813 1.795291 -2.009237
H -0.615987 2.648547 -0.576691
H 0.455958 0.020946 2.424702
H -1.126423 0.477765 2.6271

-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


