%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 1
C 1.06129144 -0.00000003 -0.00000002
C 1.82810148 1.18991894 -0.00000003
C 3.23237152 1.20454029 -0.00000003
C 3.94366049 0.00000003 -0.00000002
C 3.23237157 -1.20454025 -0.00000001
C 1.82810153 -1.18991896 -0.00000001
H 1.32594079 2.162142 -0.00000004
H 3.77134667 2.15262177 -0.00000004
H 5.03219219 0.00000006 -0.00000002
H 3.77134676 -2.15262171 0.0000
H 1.32594088 -2.16214205 0.0000
K -1.69319193 -0.00000009 -0.00000002

-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


