%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 2.08491423 0.00205868 0.0001231
F 2.77137133 1.36276375 0.3567759
F 2.76677786 -0.37341325 -1.35796914
F 2.76292853 -0.99048729 1.00285224
Ta -0.66277286 0.00155102 0.00010853
C -1.54795283 -0.4088436 1.93120869
C -1.53547132 -1.9356669 -0.40643138
C -1.55184253 0.40414052 -1.93050506
C -1.5509354 1.93157699 0.40771677
H -1.28727783 -1.43113811 2.23944963
H -2.63288397 -0.28333263 2.01667047
H -1.06440673 0.29962222 2.62566893
H -1.27371404 -2.24105793 -1.42957526
H -2.6191706 -2.03204691 -0.27893681
H -1.04335933 -2.62491213 0.30122724
H -2.63674342 0.2764156 -2.01332243
H -1.06796096 -0.30286216 -2.62573826
H -1.2946144 1.427468 -2.23926787
H -1.28888654 2.23838179 1.43031147
H -2.63560333 2.01916006 0.28254885
H -1.06496385 2.62468728 -0.30035761

-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


