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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
S -1.808766 -1.192213 -0.491535
C -2.572466 -0.148983 0.615508
N -3.070142 0.582843 1.379821
Ta 0.323255 0.035197 -0.171078
C 0.835035 0.453567 1.914018
C 0.142033 2.214537 -0.221037
C 1.360136 0.441105 -2.058499
C 2.04543 -1.301248 0.053332
H 0.06181 1.094973 2.358632
H 1.809102 0.943574 2.039395
H 0.853657 -0.492027 2.476672
H -0.330417 2.51434 -1.168673
H 1.102574 2.739129 -0.138617
H -0.508614 2.546458 0.599579
H 2.333764 0.932313 -1.934101
H 0.737322 1.078472 -2.702579
H 1.529243 -0.510596 -2.58645
H 1.921543 -1.931216 0.945942
H 3.006447 -0.777773 0.137733
H 2.100499 -1.964846 -0.823983

-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


