%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:

2 2
N 1.30009867 0.01543393 0.05083417
C 2.21280771 -0.54562607 0.87803471
C 3.57750556 -0.4876144 0.61305568
C 4.01525494 0.16955276 -0.54110476
C 3.06965974 0.74868644 -1.39445382
C 1.72124397 0.65251233 -1.06759946
H 1.83061306 -1.04628885 1.7633187
H 4.27771826 -0.95016384 1.30138605
H 5.07489627 0.22964987 -0.77203899
H 3.36720102 1.2677241 -2.30008197
H 0.95335206 1.08767927 -1.70175646
Cu -0.65760207 -0.10052032 0.48619442
N -0.54212904 1.74622721 1.42076246
N -0.80187599 -1.79752016 -0.69581774
N -2.60190154 -0.36387347 1.16500812
H -1.37490222 2.33584302 1.33024819
H 0.23649073 2.29483638 1.04485063
H -0.359475 1.66619667 2.42638002
H -1.68746565 -1.90745192 -1.19878117
H -0.67166767 -2.66123793 -0.15909182
H -0.0672089 -1.80619432 -1.40906305
H -3.29855481 0.05668931 0.54051638
H -2.77454738 0.04955101 2.08629355
H -2.87448383 -1.34707396 1.25735036

-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


