%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:
        
2 2
He 1.375314 0.274475 -1.533245
Cu -0.911239 -0.023058 0.148166
N -0.805927 1.95886 0.026486
N -0.642896 -1.908557 -0.423261
N -1.919029 -0.268206 1.895498
H -1.698658 2.439947 0.193388
H -0.500761 2.270783 -0.906773
H -0.133098 2.374071 0.684404
H -1.493369 -2.48461 -0.388927
H 0.06124 -2.409382 0.134666
H -0.312458 -1.971543 -1.39704
H -2.936595 -0.283916 1.748193
H -1.733427 0.483688 2.57003
H -1.679959 -1.145535 2.372858

-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


