%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
C 1.1579519 0.0049249 -0.00058698
C 1.90569723 -1.20149796 -0.00086029
C 3.29473059 -1.20580738 -0.00113569
C 3.99912386 0.01115826 -0.00114671
C 3.29652578 1.22598668 -0.00087983
C 1.8983486 1.20685563 -0.00060998
H 1.39239423 -2.162616 -0.00086355
H 3.86169913 -2.13234164 -0.00134546
O 5.35601652 -0.09572339 -0.00142256
H 3.81921156 2.17615514 -0.00088229
H 1.38264057 2.16706478 -0.0004039
C 6.14038187 1.0931905 -0.00150134
H 5.94867889 1.69605122 0.89589874
H 7.1797162 0.7607586 -0.00176767
H 5.94826579 1.69620317 -0.89871097
Ta -0.98608706 0.0031581 -0.0000576
C -1.82013421 -0.00486478 2.04680717
C -1.82864955 -2.03280277 0.00007401
C -1.82134764 -0.00511852 -2.04646614
C -1.85232395 2.02829597 -0.00020502
H -1.45977098 -0.88830867 2.5964252
H -2.91855901 -0.02139319 2.07235079
H -1.48564713 0.88812419 2.59730208
H -1.48041539 -2.57808662 -0.89113697
H -2.92635025 -2.06489538 0.0010846
H -1.47879689 -2.5783523 0.89050187
H -2.91974715 -0.0244322 -2.0711363
H -1.45925409 -0.88758101 -2.59656977
H -1.48950838 0.88878468 -2.59702386
H -1.51556151 2.58010097 0.89145446
H -2.95046498 2.04037948 -0.00282074
H -1.51152922 2.58052626 -0.89013156

-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


