%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 1.03690838 -0.00000003 -0.00000008
C 1.79469911 1.19600625 -0.00000012
C 3.19593594 1.20438707 -0.00000012
C 3.90866249 0.00000008 -0.00000008
C 3.19593603 -1.20438696 -0.00000003
C 1.7946992 -1.19600626 -0.00000004
H 1.27346598 2.15215396 -0.00000016
H 3.73315868 2.15328081 -0.00000016
H 4.99792208 0.00000012 -0.00000008
H 3.73315885 -2.15328067 -0.0000
H 1.27346615 -2.15215401 -0.0000
Au -1.03201656 -0.00000011 -0.00000008
C -3.06980838 -0.00000019 -0.00000008
N -4.24286523 -0.00000024 -0.00000008

-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


