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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 2
Cu -0.169236 -0.020135 -0.034248
N -0.443488 -1.705819 1.191421
N -0.388653 1.729502 1.109695
N -1.77991 -0.021467 -1.36707
H -0.525965 -1.568136 2.199774
H 0.484581 -2.101867 1.020392
H -1.125882 -2.420898 0.935323
H -0.481792 1.645222 2.123022
H -1.042557 2.455638 0.813451
H 0.554264 2.082554 0.925867
H -2.725394 0.07755 -0.995508
H -1.756912 -0.883623 -1.911997
H -1.633438 0.737919 -2.032437
S 1.959372 -0.064316 -0.536768

-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


