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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

2 2
C 2.354748 0.19197 -0.901385
N 1.281922 0.109187 -0.489458
H 3.362929 0.269698 -1.287818
Cu -0.593345 -0.04525 0.312629
N -0.734868 1.999491 0.307094
N -0.603852 -2.039258 -0.159564
N -2.168421 -0.246452 1.616828
H -1.68554 2.370564 0.400584
H -0.368743 2.392168 -0.56685
H -0.183931 2.433127 1.056421
H -1.527542 -2.483097 -0.155684
H -0.017153 -2.59541 0.472549
H -0.224043 -2.197874 -1.099062
H -3.081417 -0.226982 1.14824
H -2.201049 0.494263 2.325169
H -2.143062 -1.125018 2.145046

-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


