%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
O 0.997862 0.18746 -1.069199
H 0.932419 0.328535 -2.032944
H 1.947892 0.168912 -0.845262
Cu -0.597474 -0.036572 0.277669
N -0.559439 1.980102 0.520535
N -0.507608 -2.033571 -0.084259
N -2.159378 -0.255813 1.603212
H -1.470043 2.44174 0.419776
H 0.055353 2.414672 -0.17558
H -0.194261 2.274802 1.433654
H -1.404156 -2.463397 -0.337274
H -0.148667 -2.577685 0.708848
H 0.12885 -2.229684 -0.863909
H -3.071506 -0.184907 1.136703
H -2.168239 0.451941 2.345017
H -2.162168 -1.159519 2.087456

-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


