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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

1 2
H 0.59134 0.16879 -0.940702
Cu -0.571944 0.002199 0.067612
N -0.828338 2.088498 0.025325
N -0.653826 -2.032656 -0.455149
N -1.768876 -0.252894 1.81844
H -1.631642 2.516513 0.48983
H -0.865279 2.368265 -0.95718
H 0.012176 2.529406 0.405893
H -1.411499 -2.622615 -0.10568
H 0.226203 -2.475985 -0.181844
H -0.681427 -2.08152 -1.475839
H -2.771284 -0.274316 1.617913
H -1.632887 0.495067 2.50129
H -1.560948 -1.121736 2.314536

-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


