%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
Nb 0.012034 -0.015843 0.508569
N -0.082837 0.023573 2.45743
N 1.904208 0.079866 0.01535
N -0.920878 -1.631208 -0.08672
N -0.928346 1.574854 -0.094578
H 0.64791 0.400673 3.061995
H -0.777512 -0.475867 3.013728
H 2.570027 -0.690728 0.101181
H 2.36751 0.881057 -0.415465
H -0.53892 -2.578548 -0.057112
H -1.838562 -1.65066 -0.533868
H -1.041673 1.793681 -1.087619
H -1.37296 2.28915 0.481211

-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


