%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Br 1.418614 -0.146111 0.017041
Ir -1.170621 0.022409 0.015924
C -3.004873 0.141734 0.015468
P -0.85184 2.32216 0.016628
P -1.151627 -2.299715 0.014616
O -4.166982 0.217452 0.016075
H -1.957978 3.199739 0.016421
H -0.118067 2.855111 1.095861
H -0.117454 2.854798 -1.062339
H -2.361271 -3.028028 0.013828
H -0.491796 -2.921228 -1.064974
H -0.492342 -2.923358 1.093311

-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


