%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
C 1.345866 0.104689 -0.427585
H 1.840586 0.994363 -0.021089
H 1.921823 -0.790314 -0.165329
H 1.268197 0.189351 -1.518835
Cu -0.492149 -0.041417 0.345029
N -0.87575 2.024434 0.051719
N -0.690907 -2.057656 -0.285497
N -1.982016 -0.238279 1.895792
H -1.844374 2.34731 0.082815
H -0.507341 2.280463 -0.86618
H -0.353506 2.584539 0.728334
H -1.625452 -2.469171 -0.312619
H -0.112446 -2.670879 0.292099
H -0.310221 -2.124483 -1.231251
H -2.941437 -0.261366 1.544523
H -1.946893 0.528396 2.570149
H -1.861104 -1.092962 2.442368

-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


