%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
P 0.84271212 0.0278145 0.02064723
C 1.51750238 -0.32188364 1.69336303
C 1.57088901 -1.23396902 -1.09886893
C 1.59476967 1.62527736 -0.48699928
H 1.18388047 -1.30712342 2.03131048
H 1.16799895 0.43390258 2.40284108
H 2.61254561 -0.30239941 1.65688435
H 2.6641624 -1.18412344 -1.0432116
H 1.25453824 -1.04652174 -2.12916693
H 1.2382369 -2.23253425 -0.80153571
H 2.68749096 1.55383811 -0.44301824
H 1.26466666 2.42568699 0.18247124
H 1.29664279 1.87246986 -1.51062677
Mo -1.60246813 -0.08301595 0.01041366
S -1.66327971 -2.21662446 0.70577738
S -2.31398228 1.18821283 1.7832285
S -2.23816228 -0.11050905 -2.19412673
H -2.98422892 -2.55658325 0.79145007
H -2.77707698 2.24543521 1.06407735
H -2.71438986 1.16185719 -2.25426754

-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


