%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 1.13263463 -0.00223774 -0.00000006
C 1.86778141 1.20029559 -0.00000006
C 3.26708436 1.21439971 -0.00000006
C 3.95627752 0.00223636 -0.00000006
C 3.27093946 -1.21213045 -0.00000006
C 1.87163158 -1.20246789 -0.00000006
H 1.34853949 2.15549543 -0.00000006
H 3.81457636 2.15239638 -0.00000006
Cl 5.72154083 0.0050065 -0.00000006
H 3.82141251 -2.14838446 -0.00000006
H 1.35543276 -2.15932091 -0.00000006
Au -0.91991631 -0.00606546 -0.00000006
P -3.27842353 -0.01709406 -0.00000006
H -3.94268703 -1.26231124 -0.00000006
H -3.96248623 0.5953386 1.07223877
H -3.96248623 0.5953386 -1.0722389

-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


