efrom 1.15
eto 1.75
ejump 0.2
sfrom 3.68
sto 3.84
sjump 0.04
vdwfrom 1
vdwto 1
vdwjump 0.5
atom 1
structures 2
Temp 300.343 350.343
result 8
expected 185.32 165.30 170.32 154.30