%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
N 1.20952563 0.59448292 0.25468836
C 2.02166004 0.92395141 -0.56722818
S 3.15015974 1.36322401 -1.61193927
Cu -0.61926282 0.15615803 0.51996031
N -1.24340319 2.13851045 0.20718746
N -0.43089512 -1.67202976 -0.50036125
N -2.05722284 -0.41144036 1.91952831
H -2.22929138 2.38199281 0.31400733
H -0.96987386 2.42427349 -0.73565746
H -0.71200489 2.74127132 0.83957534
H -1.22632634 -2.31047793 -0.54852971
H 0.34679678 -2.18747209 -0.08184806
H -0.1457381 -1.48360519 -1.4640027
H -2.99276665 -0.54164279 1.52855459
H -2.15540379 0.27665021 2.66973473
H -1.81629842 -1.29186345 2.3807744

-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


