%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
F 1.04067568 -0.00029423 0.00015494
Ta -0.86236807 -0.00027404 0.00010009
C -1.72526977 0.00003979 2.02487025
C -1.72550561 -2.02492188 0.00044011
C -1.72507543 -0.00063032 -2.02472916
C -1.72558522 2.02434736 -0.00026773
H -1.39509874 -0.89115149 2.57971555
H -2.82368408 0.00599616 2.02602287
H -1.38565845 0.88602816 2.5824685
H -1.39526389 -2.57989062 -0.89063694
H -2.82392664 -2.02571623 0.00607966
H -1.38632509 -2.58258372 0.88655314
H -2.8234882 -0.00655046 -2.02603796
H -1.38540646 -0.88661602 -2.5822968
H -1.39479138 0.89056349 -2.57950752
H -1.39523954 2.57929863 0.8907862
H -2.82400608 2.02515282 -0.00576883
H -1.38650902 2.5820397 -0.88639965

-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


