%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
Si -1.94469245 0.00978009 0.01967413
C -2.55968628 -0.23205795 1.81431628
C -2.84936837 1.57933794 -0.60863054
C -2.75827384 -1.38540318 -1.01482959
H -2.21099041 0.57892805 2.46629027
H -2.19538654 -1.17349054 2.24539389
H -3.65815869 -0.24849111 1.8515967
H -3.93340502 1.40863588 -0.55254327
H -2.6090651 1.80461494 -1.65599659
H -2.63770946 2.4765595 -0.01255648
H -3.8501381 -1.26142954 -1.01040482
H -2.54994759 -2.39126958 -0.6274619
H -2.42281992 -1.35655702 -2.05954018
Ir 0.57026846 0.01124436 -0.02357134
C 2.48375719 -0.00930183 0.02244985
P 0.37259764 -2.26886531 0.17167402
P 0.42763227 2.29014862 -0.23271828
O 3.64414452 -0.0210078 0.06369977
H 1.51012456 -3.0519611 0.47684652
H -0.50931601 -2.8115506 1.13360627
H -0.07995496 -2.99304397 -0.95430909
H 1.60648654 3.07088662 -0.27369636
H -0.21794575 2.82928507 -1.36728485
H -0.26315767 3.01994648 0.76124562

-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


