%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
O 1.437772 0.000904 0.013228
Nb -0.34218 0.000056 0.003878
N -2.57935 -0.000616 -0.029749
N -0.572769 -1.797563 -0.969247
N -0.573929 1.796046 -0.971985
N -0.486995 0.001188 2.05255
H -3.171112 -0.821109 0.10822
H -3.171989 0.819615 0.105953
H -1.46072 -2.093708 -1.361354
H 0.18598 -2.40988 -1.250311
H -1.462153 2.09184 -1.363738
H 0.184542 2.408323 -1.253886
H 0.301667 0.002146 2.692235
H -1.379371 0.00202 2.533107

-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


