%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
C 1.365717 -0.270223 -0.001272
N 2.377059 -0.781544 0.739019
C 3.600108 -0.685555 0.089181
C 3.346336 -0.089925 -1.107107
N 1.978635 0.151093 -1.133953
H 4.521497 -1.041678 0.526285
H 4.001573 0.177815 -1.92306
H 2.26197 -1.188516 1.65977
H 1.502339 0.590706 -1.91279
Cu -0.58708 -0.160315 0.468275
N -0.407036 1.830833 1.117826
N -1.036942 -1.904147 -0.61554
N -2.474575 -0.255593 1.362129
H -1.245837 2.404277 0.988896
H 0.348079 2.318132 0.628816
H -0.17031 1.891565 2.112916
H -1.969282 -1.918194 -1.039435
H -0.97484 -2.746345 -0.03522
H -0.374498 -2.052239 -1.38104
H -3.213698 0.155386 0.782478
H -2.527502 0.235936 2.259127
H -2.78632 -1.210173 1.563298

-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


