The following modified input file runs to completion
memory total 4000 mb
start CoNO3_H2O5_S_4
geometry co
Co 0.06042228 0.62349291 0.03116923
end
geometry no3
N -0.20756336 -2.29584497 -0.25590235
O -0.79331708 -1.15711379 -0.00086990
O 1.02773801 -2.35559222 -0.12267524
O -0.88073900 -3.21686831 -0.59865114
end
geometry w1
O -0.80056351 1.11738531 1.92834227
H -0.68937530 0.48152525 2.64299992
H -1.75047227 1.26041139 1.84285182
end
geometry w2
O -1.89752071 1.18849979 -0.66919378
H -2.39053516 0.39651590 -0.91778141
H -2.09571745 1.87681953 -1.31068459
end
geometry w3
H 1.96649469 -0.00362231 -1.66977290
O 1.11908364 0.43316854 -1.81851920
H 0.72671769 0.01133303 -2.58948963
end
geometry w4
H 2.30361266 -0.01231104 1.59100736
O 1.88587503 -0.11333665 0.73305572
H 1.70953567 -1.08571744 0.55232918
end
geometry w5
O 0.63665141 2.64500381 -0.04337885
H 0.51746832 3.22200742 0.71713122
H 1.43937503 2.91419968 -0.50028684
end
geometry big
Co 0.06042228 0.62349291 0.03116923
N -0.20756336 -2.29584497 -0.25590235
O -0.79331708 -1.15711379 -0.00086990
O 1.02773801 -2.35559222 -0.12267524
O -0.88073900 -3.21686831 -0.59865114
O -0.80056351 1.11738531 1.92834227
H -0.68937530 0.48152525 2.64299992
H -1.75047227 1.26041139 1.84285182
O -1.89752071 1.18849979 -0.66919378
H -2.39053516 0.39651590 -0.91778141
H -2.09571745 1.87681953 -1.31068459
H 1.96649469 -0.00362231 -1.66977290
O 1.11908364 0.43316854 -1.81851920
H 0.72671769 0.01133303 -2.58948963
H 2.30361266 -0.01231104 1.59100736
O 1.88587503 -0.11333665 0.73305572
H 1.70953567 -1.08571744 0.55232918
O 0.63665141 2.64500381 -0.04337885
H 0.51746832 3.22200742 0.71713122
H 1.43937503 2.91419968 -0.50028684
end
charge 1
basis spherical
* library Def2-TZVP
end
set charge 0
dft
direct
xc pbe0
disp vdw 3
odft
mult 1
end
set geometry w1
dft
vectors input atomic output w1.mos
end
task dft
set geometry w2
dft
vectors input atomic output w2.mos
end
task dft
set geometry w3
dft
vectors input atomic output w3.mos
end
task dft
set geometry w4
dft
vectors input atomic output w4.mos
end
task dft
set geometry w5
dft
vectors input atomic output w5.mos
end
task dft
set geometry no3
charge -1
dft
vectors input atomic output no3.mos
end
task dft
set geometry co
charge +2
dft
mult 4
vectors input atomic output co.mos
end
task dft
set geometry big
charge +1
dft
mult 4
vectors input fragment co.mos no3.mos w1.mos w2.mos w3.mos w4.mos w5.mos output cono.mos
maxiter 99
end
task dft optimize
driver
maxiter 99
end
#property
# dipole
#end
freq
# animate
temp 1 298.15
end
task dft freq
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