%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
C -1.400825 0.000009 0.000014
C -2.142154 0.000635 -1.201092
C -3.542678 0.000614 -1.205991
C -4.250701 0.000038 0.000056
C -3.542642 -0.000528 1.206085
C -2.14212 -0.000545 1.201147
H -1.615546 0.001099 -2.15436
H -4.080205 0.001094 -2.152469
H -5.338197 0.000034 0.000069
H -4.080143 -0.000985 2.152578
H -1.615487 -0.000969 2.154401
Ir 0.738637 -0.000007 0.000049
C 2.636184 -0.000061 0.000109
P 0.460034 -2.285099 -0.000449
P 0.460235 2.285101 0.000119
O 3.798631 -0.000096 0.000094
H 1.548968 -3.187413 0.000046
H -0.282622 -2.828626 1.071003
H -0.281234 -2.828176 -1.073102
H 1.549291 3.187263 -0.000023
H -0.281763 2.828434 -1.071899
H -0.28156 2.828578 1.072197

-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


