%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
N 1.03926569 -0.00028051 -0.02646085
C 1.61577243 0.00055628 -1.40152328
C 1.51011698 1.2254114 0.68588174
C 1.51174018 -1.22581942 0.6850722
H 2.70995659 0.00126071 -1.31684337
H 1.28208803 0.88559038 -1.94122114
H 1.28327167 -0.88457177 -1.94179934
H 2.60779454 1.23333553 0.69889944
H 1.12570609 1.22807939 1.70455797
H 1.14628624 2.10738137 0.15433178
H 2.6094274 -1.23231483 0.6980477
H 1.14904455 -2.10791842 0.15296225
H 1.12736472 -1.22965114 1.70375731
Au -1.18165149 -0.00176693 0.00698834
Cl -3.50202596 -0.00323972 0.10884372
Cl -1.12060102 -0.00237275 2.36976143
Cl -1.33916523 -0.00097754 -2.33718017

-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


