Please use this modified input that makes use of tighter tolerances to get a more precise energy minimum and more accurate frequencies
start AZE_BH3
title "Azetidine-borane mp2 calculation"
charge 0
geometry units angstroms autosym 0.4 print xyz
#symmetry cs
N 0.61545 0.38666 0.00000
C 0.04980 -0.52334 1.06861
C -0.78839 -1.26043 0.00000
C 0.04980 -0.52334 -1.06861
H -0.48198 0.04033 1.83150
H 0.82804 -1.13780 1.52451
H -1.83491 -0.96091 0.00000
H -0.72026 -2.34733 0.00000
H -0.48198 0.04033 -1.83150
H 0.82804 -1.13780 -1.52451
H 1.63091 0.42476 0.00000
B 0.04980 1.91323 0.00000
H 0.48304 2.41812 1.01244
H -1.15828 1.81195 0.00000
H 0.48304 2.41812 -1.01244
end
basis spherical
* library cc-pVDZ
end
mp2
# Exclude core electrons from MP2 treatment
freeze atomic
tight
end
driver
clear
tight
end
task mp2 optimize
task mp2 freq
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