%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
S -1.690318 -1.429221 -0.000423
C -2.658423 -0.029263 -0.000036
N -3.297662 0.949918 0.000278
Ta 0.347842 -0.014779 0.000023
C 0.312861 1.642043 1.427712
C 0.311909 1.644136 -1.425308
C 1.868722 -0.718333 -1.412129
C 1.86947 -0.720845 1.410147
H -0.512243 2.322894 1.177501
H 1.245542 2.219929 1.455804
H 0.127548 1.243741 2.436715
H 0.125079 1.246997 -2.434506
H 1.244922 2.221449 -1.453995
H -0.512477 2.325182 -1.173341
H 2.801308 -0.140153 -1.385617
H 1.476237 -0.684068 -2.438654
H 2.116486 -1.765996 -1.179577
H 1.477815 -0.687983 2.437029
H 2.802354 -0.143148 1.383748
H 2.116459 -1.768281 1.175727

-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


