%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 2
Cu -0.03467393 -0.00289837 0.00355935
N 0.48896375 -1.88008359 0.79158616
N 0.44668245 1.89154155 0.77646152
N -2.10985442 -0.02281876 -0.24925833
H 0.66039716 -2.04611001 1.78242754
H 1.39035263 -1.63408612 0.32566901
H 0.13212348 -2.74393113 0.38481282
H 0.61659472 2.06960631 1.76547656
H 0.06972831 2.7437888 0.363363
H 1.35260673 1.66176269 0.31079118
H -2.53017387 -0.87397053 0.12373284
H -2.37213953 0.03368984 -1.23363577
H -2.55411952 0.76373229 0.22437435
O 1.71359759 0.01495489 -0.5703897

-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


