%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 1.03774711 -0.00000006 -0.00000007
C 1.79650657 1.19384378 -0.00000011
C 3.1980878 1.21202219 -0.00000011
C 3.88496475 0.00000002 -0.00000007
C 3.19808786 -1.21202219 -0.00000003
C 1.79650664 -1.19384385 -0.00000003
H 1.2807512 2.15226491 -0.00000014
H 3.74682401 2.15062652 -0.00000014
Cl 5.66658981 0.00000007 -0.00000007
H 3.74682412 -2.15062649 -0.0000
H 1.28075132 -2.15226501 -0.0000
Au -1.03050269 -0.00000011 -0.00000007
C -3.06507323 -0.00000016 -0.00000007
N -4.23779671 -0.0000002 -0.00000007

-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


