%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
P 1.54229484 0.58330484 -0.00000024
F 1.59996543 2.15973663 -0.00000025
F 2.50384286 0.26503915 -1.21226426
F 2.50384316 0.26503916 1.21226354
Pd -0.5912685 -0.40293006 0.00000003
P -0.98031295 -0.59799779 2.30694527
P -0.98031352 -0.59799781 -2.30694512
H -2.02108475 -1.05280071 0.00000021
H 0.01887603 -0.19274651 3.2119584
H -2.09733376 0.10493393 2.79110367
H -1.24881548 -1.90191135 2.7580077
H 0.01887523 -0.19274654 -3.21195849
H -1.24881617 -1.90191137 -2.75800747
H -2.09733445 0.10493391 -2.79110324

-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


