%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:

1 2
C 1.29162731 0.04670102 0.28316486
C 2.07503397 -0.9259168 0.93233407
C 3.46669686 -0.8838385 0.87529507
C 4.11265407 0.12875493 0.14368992
C 3.34660831 1.09426396 -0.5265952
C 1.94615466 1.04037047 -0.44978474
H 1.60702707 -1.72186006 1.51149007
H 4.07590203 -1.62226514 1.38854331
O 5.4691569 0.07989645 0.14634953
H 3.81802878 1.88080772 -1.10549649
H 1.37906607 1.79704036 -0.99125697
C 6.19986023 1.06955422 -0.57716589
H 5.99461285 2.07532743 -0.18826386
H 7.25219975 0.82765791 -0.42461601
H 5.96595175 1.02960055 -1.6488935
Cu -0.65703406 -0.07801493 0.45058471
N -0.90454025 2.01180804 0.74893321
N -0.67819572 -1.75088813 -0.85235723
N -2.49212406 -0.59803516 1.43586383
H -1.70155469 2.35082679 1.28924839
H -0.91873108 2.51447935 -0.14042798
H -0.05648748 2.31581061 1.23165455
H -1.54824324 -2.23853395 -1.07297753
H -0.02027813 -2.44300455 -0.48767323
H -0.27375522 -1.43697579 -1.73648773
H -3.3288258 -0.32278209 0.91744093
H -2.5714005 -0.16165936 2.35639994
H -2.57787832 -1.60304865 1.59813526

-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


