%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
P 1.545024 -0.001369 -0.009242
H 2.231524 1.2343 -0.014434
H 2.239109 -0.612503 -1.078396
H 2.251266 -0.61012 1.053272
W -0.995997 -0.004826 0.005949
C -1.003203 -1.448792 -1.482077
C -0.995898 1.483972 -1.437894
C -3.033157 -0.001531 0.018552
C -0.985252 -1.487965 1.454925
C -0.977672 1.444536 1.489276
O -1.004108 -2.252035 -2.312409
O -1.001002 2.314965 -2.240731
O -4.190544 0.00075 0.025386
O -0.976703 -2.312952 2.263627
O -0.972923 2.253496 2.314325

-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


