%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:

2 1
F 0.36428891 0.58353932 -1.87025369
Y 0.02817706 0.04742967 -0.00174262
O 0.53520851 -0.66872001 2.27614007
O 1.12282434 -1.9176404 -0.73327603
O -1.93981848 -1.2957055 -0.03483478
O 1.84460711 1.51790199 0.38662698
O -1.61703055 1.76451662 0.10957839
H 1.38397778 -0.61081505 2.75583281
H -0.07378133 -1.12085788 2.89255074
H 1.50764331 -2.70880047 -0.31180202
H 1.37667552 -1.9507969 -1.67816995
H -1.99265388 -2.23706847 -0.2908547
H -2.85668301 -0.96019022 -0.06841554
H 2.25050573 1.89661802 -0.41984244
H 2.25499365 1.97992833 1.14125972
H -1.77039606 2.29217731 -0.70089137
H -2.10811458 2.21628865 0.82230043

-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


