%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 1.10778335 -0.01998794 0.01171281
C 1.55828318 0.1914217 -1.37292028
C 1.50820093 1.10544429 0.87075218
C 1.59975203 -1.29884913 0.54368412
H 2.65762039 0.25578149 -1.4319755
H 1.12318787 1.11730119 -1.75869625
H 1.21915583 -0.64072817 -1.99733263
H 2.60536407 1.20969093 0.91030422
H 1.13223217 0.94105842 1.88513418
H 1.07343214 2.03057269 0.48283527
H 2.70183371 -1.31901236 0.57605293
H 1.24227904 -2.11937883 -0.08374787
H 1.20648229 -1.45280212 1.55183105
Hg -1.45356812 -0.01451815 -0.04798617
I -1.81429813 2.46772688 -1.06685013
I -2.07134675 -2.45371924 0.93127784

-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


