%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:

-1 1
O 0.12000807 -0.15968408 2.40277391
H 1.05291298 -0.10652736 2.66494176
Ni 0.01994248 -0.03363971 0.46476037
P 1.15618869 -1.59912498 -0.32200304
P 0.78045559 1.83267887 -0.08548685
P -2.00927391 -0.21635193 0.01550643
F 0.505368 -3.05945462 -0.61711866
F 1.9756752 -1.51667612 -1.72974967
F 2.41898897 -2.17549972 0.52743728
F 2.06255003 2.43925112 0.71331246
F 1.36846796 2.1894365 -1.56396393
F -0.12013603 3.179436 0.0409817
F -2.82479475 0.99806412 -0.69665734
F -2.55546808 -1.37140606 -0.9918334
F -3.12642319 -0.48667204 1.15708199

-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


