%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
O 1.31836934 -0.00020505 0.00019159
H 1.89699403 0.78877859 -0.00090801
H 1.89700918 -0.78917811 0.00089663
Ta -0.89104525 -0.00024145 0.00015117
C -1.7823288 -0.000101 1.98017438
C -1.78803996 -1.97499437 0.00006542
C -1.78223109 -0.00038813 -1.9799913
C -1.78817399 1.97441109 0.00005515
H -1.4394973 -0.89040684 2.52896654
H -2.87885398 0.00098555 1.99212591
H -1.43767246 0.88918143 2.52946533
H -1.44496463 -2.5178556 -0.89369312
H -2.88417733 -1.98487956 0.00153295
H -1.44250452 -2.51871842 0.89235133
H -2.87875336 -0.00170516 -1.99206932
H -1.43733419 -0.88953998 -2.52933028
H -1.43956276 0.89004578 -2.52867246
H -1.44517996 2.51722624 0.89389126
H -2.88431092 1.98422558 -0.00149061
H -1.44260203 2.51819652 -0.89216584

-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


