%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 1
C 1.10667849 -0.34916254 0.00210388
N 1.8172923 -1.50114908 0.00261788
C 3.18335133 -1.26813961 0.00331973
C 3.33584367 0.08409276 0.00319986
N 2.05601877 0.61544355 0.00253819
H 3.91041824 -2.06545705 0.00380828
H 4.22226093 0.69940231 0.00357436
H 1.38733408 -2.41705441 0.00249327
H 1.84070982 1.60407728 0.00235766
Au -0.93598657 -0.11872187 0.00102738
P -3.26574308 0.14191606 -0.00043584
H -4.02729519 -1.04019943 0.00015757
H -3.8238463 0.8357757 1.08800162
H -3.82271727 0.83395153 -1.0906101

-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


