efrom 0.214668
eto 0.214668
ejump 0.05
sfrom 3.068
sto 3.068
sjump 0.1
vdwfrom 1
vdwto 1
vdwjump 0.1
atom 2
structures 1
Temp 80.51 87.67 95.06 102.50 114.7666 129.2572 151.1708 181.1045 209.11 245.16 273.1217 301.09 329.70 376.60
result 12
expected 175.252 172.874 167.175 163.87 158.504 152.293 145.864 138.529 134.139 130.164 126.728 123.374 122.672 119.514