%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
C 0.72063897 0.12170177 -0.02734528
C 1.38962524 1.36965558 -0.02347072
C 2.77801096 1.47271314 -0.01324907
C 3.56448806 0.30961637 -0.00897537
C 2.9452174 -0.94697941 -0.0175715
C 1.54498877 -1.02018094 -0.02752335
H 0.8124686 2.29444689 -0.03236841
H 3.27863463 2.43737942 -0.01100211
O 4.91869361 0.50907713 0.00113467
H 3.52942492 -1.86133679 -0.01921151
H 1.09430456 -2.01240091 -0.04009123
C 5.77192319 -0.62694127 0.0099396
H 5.62849005 -1.2429555 -0.88854307
H 6.79057904 -0.23416434 0.02147986
H 5.60836509 -1.24402237 0.90423271
Zr -1.52084293 -0.04028927 -0.00437982
O -1.8810263 -1.84571814 -0.64759434
O -2.14923951 1.39239483 -1.16652931
O -2.05960916 0.22619324 1.84826206
C -2.31440621 -3.09533165 -1.10907101
C -2.71941653 2.37512721 -1.98564975
C -2.48823344 0.41125995 3.16803951
H -1.45546367 -3.68029845 -1.46577123
H -2.80807233 -3.65404598 -0.30162985
H -3.02390606 -2.97568759 -1.93972242
H -3.32808588 3.06815338 -1.38804286
H -1.92834702 2.94727542 -2.48937238
H -3.35953033 1.91488071 -2.75126329
H -3.01104653 -0.48463938 3.53150354
H -1.62480601 0.60201356 3.82004914
H -3.17325618 1.26836241 3.2330618

-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


