%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
F 0.89558136 -0.00178927 -0.00257151
Zr -1.06354052 0.00067589 0.00133493
O -1.68779931 1.5571151 0.98287908
O -1.6898701 -1.62607868 0.85941608
O -1.69325449 0.07251065 -1.83520584
C -2.25771517 2.64030702 1.66648128
C -2.25669389 -2.76126425 1.45578228
C -2.25805834 0.12065666 -3.11740768
H -1.46719385 3.28374036 2.07484671
H -2.88075139 3.23579592 0.98523199
H -2.88383106 2.28157217 2.49483706
H -2.86194871 -3.31401119 0.72437555
H -1.46451017 -3.42303159 1.83020064
H -2.89961276 -2.4691422 2.29733115
H -2.88689894 1.01516158 -3.22359589
H -1.46459476 0.15524846 -3.87566535
H -2.877187 -0.76933097 -3.29468677

-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


