CCS calculated
100.464527 72.554166 133.104776 80.019220 
100.464527 72.574887 133.114752 80.045015 
100.658603 72.895470 133.373995 80.358029 
101.452350 73.841226 134.190787 81.152516 
102.884641 75.393718 135.634167 82.390431 
104.895185 77.504474 137.693124 84.046161 
107.371831 80.060750 140.344284 86.101370 
110.233356 82.974989 143.536560 88.499532 
113.412316 86.110448 147.110974 91.213929 
116.873711 89.419670 150.998372 94.187970 

Mobility calculated cm^2/Vs
2.338926 3.389066 1.724360 3.015761 
2.338926 3.388099 1.724230 3.014789 
2.334417 3.373198 1.720879 3.003045 
2.316153 3.329995 1.710404 2.973645 
2.283909 3.261424 1.692203 2.928966 
2.240133 3.172602 1.666899 2.871265 
2.188461 3.071304 1.635410 2.802729 
2.131652 2.963434 1.599039 2.726781 
2.071901 2.855529 1.560186 2.645635 
2.010539 2.749852 1.520020 2.562098 
CCS Expected
108.044800 82.288200 146.314100 88.578000 

Opt Function
3.640205e-02 3.627404e-02 3.413577e-02 2.815311e-02 1.950847e-02 1.031857e-02 3.218027e-03 8.411183e-04 5.540741e-03 1.922426e-02 

vdw
5.000000e-01 
6.000000e-01 
7.000000e-01 
8.000000e-01 
9.000000e-01 
1.000000e+00 
1.100000e+00 
1.200000e+00 
1.300000e+00 
1.400000e+00 

Temperatures
300.0000 

Optimal for vdw radii is 1.200000 A 
