%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
N -1.45140326 0.00275486 0.00677272
C -2.65895084 0.00463753 0.01235305
S -4.23941789 0.00708997 0.01963257
Ta 0.56159221 -0.00052537 -0.00247784
C 1.43887629 -0.07933952 2.01479899
C 1.43265421 2.019658 0.07091967
C 1.42043387 0.07555514 -2.0277724
C 1.426145 -2.02321584 -0.08382264
H 1.11401518 0.79230924 2.60222619
H 2.53713355 -0.09090181 2.00963482
H 1.09531331 -0.98532903 2.53613644
H 1.0997469 2.60578226 -0.79859108
H 2.53097415 2.01837333 0.07493162
H 1.09343483 2.53991195 0.97914794
H 2.51873709 0.08222383 -2.03277215
H 1.07604985 0.98295996 -2.54604348
H 1.08632919 -0.79475577 -2.6120343
H 1.09940399 -2.60845289 0.78862853
H 2.5243927 -2.02485676 -0.09751061
H 1.07756767 -2.54261511 -0.98898204

-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


