%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
N 1.19248917 0.00002584 0.00024793
C 1.89533601 -1.15431412 -0.01438885
C 3.28654156 -1.19790411 -0.01951983
C 4.00266015 0.00007272 -0.00926963
C 3.28659026 1.19802726 0.00582133
C 1.89538309 1.15439125 0.01011287
H 1.3098803 -2.06698252 -0.02213799
H 3.78977873 -2.15949295 -0.03136824
H 5.0888185 0.00008978 -0.0129502
H 3.78986653 2.15963193 0.01425335
H 1.30996647 2.06704206 0.02180655
W -1.13691847 -0.00003417 0.00814818
C -1.13439941 -1.44775325 -1.47088226
C -1.13247555 1.47430785 -1.44434878
C -3.1532009 0.00010489 0.01520274
C -1.12251677 -1.47435515 1.4606023
C -1.1242512 1.44765968 1.48714417
O -1.14051378 -2.26042147 -2.29443955
O -1.13636852 2.30185084 -2.25297597
O -4.31524234 -0.00051031 0.01908968
O -1.1210307 -2.30185853 2.26927818
O -1.12456905 2.26034774 2.31070404

-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


