%mem=10000mb
%nproc=12
#p b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(maxcyc=1000,conver=8,nosym) scrf=pcm

spmnme2-zrcl5_aq

-1 1
 Zr	 0.171926000	 0.332145000	-0.056932000
 Cl	 1.266874000	 2.487748000	-0.372431000
 Cl	-0.085826000	-0.105043000	-2.506411000
 Cl	 0.314884000	 0.452582000	 2.432387000
 Cl	 2.299309000	-0.977648000	-0.182511000
 Cl	-2.109651000	 1.336923000	 0.070855000
 C	-1.238045000	-1.878710000	 0.562604000
 N	-0.911076000	-2.625358000	 1.643171000
 N	-2.497948000	-2.045878000	 0.096892000
 C	-1.857624000	-3.424846000	 2.431711000
 C	 0.456610000	-2.764232000	 2.133787000
 C	-3.554628000	-2.803733000	 0.779518000
 C	-2.950555000	-1.521099000	-1.187731000
 C	-3.267554000	-2.885797000	 2.268154000
 H	-1.539331000	-3.374936000	 3.480196000
 H	-1.803730000	-4.481938000	 2.122481000
 H	 1.160874000	-2.298023000	 1.453144000
 H	 0.689671000	-3.837425000	 2.203487000
 H	 0.561865000	-2.303906000	 3.122214000
 H	-3.636461000	-3.811713000	 0.339899000
 H	-4.504604000	-2.288184000	 0.592592000
 H	-2.121875000	-1.100882000	-1.747494000
 H	-3.709773000	-0.744829000	-1.042947000
 H	-3.382611000	-2.351899000	-1.765690000
 H	-3.331651000	-1.884479000	 2.710534000
 H	-3.994702000	-3.533651000	 2.771378000

-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


