#     CAS             PBE           PBEot 
1.60 -108.71369590 -0.2153122377 -0.1972617108                                                                            
1.75 -108.94422536 -0.2104827650 -0.1927677635
1.90 -109.05532873 -0.2056176573 -0.1882917324
2.075 -109.09617538 -0.2000443452 -0.1832031980
2.25 -109.08468713 -0.1946714873 -0.1783194947
2.75 -108.95870307 -0.1803304347 -0.1652610000
3.50 -108.81381374 -0.1574599853 -0.1438286045
4.00 -108.78605610 -0.1469419138 -0.1337346491
5.00 -108.78003945 -0.1422234513 -0.1288313907
7.00 -108.77975510 -0.1415188949 -0.1279970939
10.00 -108.77971130 -0.1414211581 -0.1278771035