%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
C 2.44362712 0.00081371 -0.00087882
N 1.28932614 0.00026272 -0.00069028
H 3.52356345 0.00132688 -0.00119961
Ta -0.91705545 -0.0005854 -0.00000734
C -1.80773557 -0.00065861 1.98047647
C -1.80776222 -1.98127755 0.00027218
C -1.80896551 -0.00052013 -1.98004048
C -1.80891431 1.97926386 0.00027632
H -1.44905716 -0.8912553 2.5183306
H -2.90350412 -0.00359533 2.00444317
H -1.45366581 0.89250293 2.51711066
H -1.44974936 -2.51897294 -0.89068535
H -2.90352868 -2.00537071 -0.00181363
H -1.45292334 -2.51805549 0.89305466
H -2.90475378 0.00055315 -2.00326007
H -1.45369232 -0.89257627 -2.51770701
H -1.4522277 0.89118827 -2.51734376
H -1.45098685 2.51702687 0.89123004
H -2.90470643 2.00238114 0.00283385
H -1.45495288 2.51649333 -0.89255929

-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


