%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 1.314687 -0.023043 0.131546
C 1.791322 0.602606 -1.028682
C 3.16861 0.678745 -1.280737
C 4.07523 0.12745 -0.370217
C 3.606104 -0.497895 0.788922
C 2.228046 -0.573312 1.040869
H 1.098642 1.038222 -1.749996
H 3.528576 1.166069 -2.183597
H 5.142867 0.184895 -0.563122
H 4.30814 -0.927739 1.499256
H 1.883591 -1.064624 1.949643
Cu -0.618573 -0.117418 0.476758
N -0.627181 1.917158 1.080518
N -0.831606 -1.638282 -0.986284
N -2.440306 -0.602337 1.493476
H -1.506132 2.417918 1.223332
H -0.093249 2.430985 0.376668
H -0.085599 2.001158 1.943256
H -1.756333 -1.916603 -1.319622
H -0.363272 -2.48211 -0.649697
H -0.29121 -1.33655 -1.799565
H -3.273172 -0.258172 1.011097
H -2.478747 -0.210906 2.436548
H -2.574453 -1.609197 1.604075

-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


