%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
S 1.651941 0.175488 -0.327149
C 2.064941 -1.439321 -0.560547
N 2.267251 -2.582638 -0.717054
Cu -0.557306 -0.061384 0.288667
N -0.831693 1.977426 -0.032521
N -0.789693 -2.013919 -0.318741
N -1.950335 -0.2077 1.883174
H -1.791606 2.317022 0.055472
H -0.52239 2.219376 -0.977467
H -0.26057 2.540911 0.602331
H -1.737121 -2.392047 -0.257741
H -0.173488 -2.643965 0.203487
H -0.490231 -2.119494 -1.292139
H -2.932259 -0.220445 1.598524
H -1.857609 0.560893 2.551158
H -1.800627 -1.062154 2.424991

-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


