%mem=10000MB
%nprocshared=24
#p opt freq b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(xqc,maxcyc=1000,conver=8,nosym)

spmnme2-zrcl5

-1 1
 Zr                 1.09470900    0.01141200    0.00816100
 Cl                 3.54601700   -0.01204500    0.07958000
 Cl                 0.81131600    1.55853500    1.95305800
 Cl                 0.88215300   -1.59997700   -1.89238800
 Cl                 1.08120500    1.88326400   -1.64193000
 Cl                 0.95657300   -1.85203500    1.66283200
 C                 -1.29194285    0.01971843   -0.06858753
 N                 -1.98546085   -1.13782557   -0.10562253
 N                 -2.03578685    1.15603843   -0.07193453
 C                 -3.45265985   -1.25391257   -0.10620853
 C                 -1.35895499   -2.46136121    0.01929489
 C                 -1.46450985    2.50317343   -0.11143353
 H                 -3.71773885   -2.15861557    0.45290047
 H                 -3.80073385   -1.39317357   -1.14201453
 H                 -1.48529822   -3.01694688   -0.91939884
 H                 -1.88113496   -2.99130712    0.82548513
 H                 -0.28989211   -2.38541611    0.24381671
 H                 -0.39001538    2.48045746   -0.00913240
 H                 -1.87162251    3.08331285    0.72620194
 H                 -1.71881320    2.99837492   -1.05721480
 C                 -3.50337639    1.19087857   -0.14853167
 H                 -3.80447827    1.87723984   -0.91217155
 H                 -3.90224678    1.50703755    0.79266221
 C                 -4.03341377   -0.21550180   -0.48432119
 H                 -4.55588199   -0.61109867    0.36150980
 H                 -4.69997133   -0.15550835   -1.31918753

-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

