%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 2.09235676 -0.00041465 -0.00034648
C 3.3192098 -0.00052811 0.00028723
H 4.38928542 -0.00063067 0.00054162
Ta -0.03695293 0.00002427 -0.00006313
C -0.90421808 -2.01972233 0.06383159
C -0.90424405 -0.0636141 -2.01981239
C -0.90341146 2.02012111 -0.06379285
C -0.90369523 0.06400798 2.01990416
H -0.55956835 -2.59456545 -0.80920402
H -2.00224464 -2.03557422 0.06698491
H -0.55533086 -2.53923612 0.96929375
H -0.55945889 0.80934156 -2.59468969
H -2.00227539 -0.0665109 -2.03553563
H -0.55563688 -0.96916003 -2.53936408
H -2.00143175 2.03642677 -0.06686263
H -0.55438494 2.53949725 -0.96928186
H -0.55845227 2.59481694 0.80921675
H -0.55904175 -0.80906333 2.59468805
H -2.0017215 0.0672808 2.03595508
H -0.55462602 0.96943423 2.53935563

-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


