%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
C 1.05903453 0.34406615 0.00121822
N 2.15522505 0.75462976 0.00226819
Pd -0.88013924 -0.3814294 -0.00023715
P -0.93591264 -0.39949119 2.30050396
P -0.93144575 -0.40340524 -2.30103074
H -2.37250042 -0.93985211 -0.00129975
H -0.69374661 0.83735956 2.93222038
H -2.06601242 -0.81830224 3.03136287
H 0.05418403 -1.17758049 2.9344199
H -0.69089389 0.83287031 -2.93448313
H 0.06122643 -1.18047762 -2.93214162
H -2.05962677 -0.82575801 -3.03280166

-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


