%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
1 2
S -1.192113 -1.267872 0.266871
C -2.413275 -0.110597 0.220712
N -3.203801 0.751866 0.158877
Cu 0.647553 0.077314 -0.082716
N 1.776147 -1.625796 -0.483828
N -0.367978 1.7437 -0.736318
N 2.237199 1.175211 0.795942
H 2.734526 -1.461225 -0.798354
H 1.31891 -2.174161 -1.216878
H 1.835258 -2.241394 0.331205
H 0.209646 2.517035 -1.071914
H -0.985239 2.115132 -0.008024
H -1.002522 1.494158 -1.500131
H 2.903268 1.57634 0.132006
H 2.788192 0.608404 1.444535
H 1.881397 1.958262 1.349391

-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


