%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:

0 1
Br 1.6614396 -0.0002429 0.00019996
Ta -0.85015594 -0.00027702 0.00011385
C -1.73122463 0.00023929 2.00815226
C -1.7312464 -2.0083058 0.00063261
C -1.73108843 -0.00081827 -2.00798521
C -1.73129827 2.0077318 -0.0004726
H -1.42090456 -0.90021454 2.55795944
H -2.82881047 0.03217901 2.00138458
H -1.37067568 0.87671211 2.56713706
H -1.4209646 -2.55815188 -0.89980664
H -2.82883393 -2.00145461 0.03256406
H -1.3707508 -2.56729941 0.87712234
H -2.82867398 -0.03278547 -2.00128953
H -1.37048159 -0.87728625 -2.56694026
H -1.42075432 0.89963986 -2.55777674
H -1.42111765 2.55759098 0.89999287
H -2.82888256 2.00084943 -0.03250999
H -1.37073477 2.56673077 -0.87693135

-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


