%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
C -0.17562241 -0.14686651 2.33857148
H 0.17170015 -1.12644706 2.69514979
H 0.43424628 0.62650355 2.82521175
H -1.21737307 -0.0173948 2.66332403
Ni 0.02265156 -0.00593654 0.30810659
P -1.17066526 -1.56962827 -0.32930666
P 2.03479233 -0.26307402 -0.07563575
P -0.74165174 1.87687749 -0.07248775
F -0.84257088 -3.06940967 0.20930533
F -2.73628316 -1.59165635 0.11002113
F -1.46735622 -2.0568976 -1.86424304
F 3.11594263 -0.1300015 1.13826971
F 2.62510295 -1.68491548 -0.61276138
F 2.91183087 0.65956305 -1.10019125
F -0.24439695 3.12774363 0.84472998
F -0.6582595 2.72255703 -1.47115107
F -2.32944455 2.15432 0.15227073

-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


