%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
O 0.797216 -0.058785 -0.969934
H 1.245113 0.769402 -1.203245
Cu -0.591292 -0.05092 0.249355
N -0.68061 2.032799 0.305176
N -0.552261 -2.105922 -0.156303
N -2.029596 -0.263146 1.749131
H -1.444422 2.480981 0.814546
H -0.736025 2.367366 -0.659675
H 0.189653 2.409144 0.68872
H -1.383461 -2.539044 -0.561361
H -0.214417 -2.725335 0.58201
H 0.17275 -2.075096 -0.882253
H -2.971895 -0.027742 1.427424
H -1.854539 0.318288 2.571998
H -2.082373 -1.224975 2.090524

-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


