%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
C -0.0130197 -2.22489459 -0.05851935
H 0.91371279 -2.71113819 0.2808131
H -0.81866947 -2.69022389 0.52928243
H -0.16267126 -2.52681843 -1.10739904
Ir -0.00274555 -0.0457246 0.0173372
C 0.00135496 1.84650932 0.03372414
P 2.28089065 -0.27215539 -0.01308018
P -2.29063118 -0.26177242 0.0507617
O 0.00553184 3.01067496 0.03757777
H 3.15008432 0.83263485 -0.15929469
H 2.88476494 -0.87038911 1.11748044
H 2.82787812 -1.1150731 -1.0072597
H -3.15647057 0.83593573 -0.1550777
H -2.8626274 -1.16928665 -0.86975689
H -2.87608248 -0.7728125 1.23299276

-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


