%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 5
N 1.09924521 -0.01508528 -0.00592279
C 1.55861877 -0.21194161 -1.38998788
C 1.53775385 1.29232463 0.51175877
C 1.55917442 -1.10635672 0.86754728
H 2.66262623 -0.20286672 -1.44938112
H 1.14585626 0.58618833 -2.01249559
H 1.17573127 -1.16816555 -1.75526096
H 2.64104309 1.35713525 0.53763057
H 1.1323761 1.42645705 1.51747734
H 1.1328191 2.0784709 -0.1299695
H 2.66326146 -1.14183072 0.91459566
H 1.17394972 -2.0529561 0.48034607
H 1.14889973 -0.94988855 1.86859337
Fe -1.12501523 -0.00653322 -0.00135691
Cl -1.44215092 0.4007389 2.27829841
Cl -1.44182059 1.85226694 -1.38261044
Cl -1.42264017 -2.13742079 -0.84468124

-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


