%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:

1 1
N 1.40417569 -0.00094409 0.00037815
H 1.81062148 0.94318149 0.00260989
H 1.814465 -0.46908021 -0.81738276
H 1.81402027 -0.47281301 0.81622559
Ta -0.88727465 0.00011309 -0.0001329
C -1.76840988 -0.00063008 1.98470716
C -1.76818154 -1.98482228 0.00022287
C -1.76837945 -0.0007511 -1.98493329
C -1.76997532 1.98439421 -0.0001574
H -1.43130364 -0.89706152 2.52736401
H -2.86452799 0.01368627 2.0099499
H -1.40823055 0.88598898 2.52967807
H -1.42689999 -2.52782259 -0.89452248
H -2.86437744 -2.01059934 0.00987836
H -1.41215001 -2.52986447 0.88836583
H -2.86458527 -0.00472546 -2.01025492
H -1.41717893 -0.89063195 -2.5300349
H -1.42215832 0.89253297 -2.52746784
H -1.42836003 2.52766699 0.89430576
H -2.8661912 2.00748217 -0.00814514
H -1.41622522 2.52953692 -0.88910726

-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


