#     CAS             PBE           PBEot 
1.60 -108.78399590 -0.2140393176 -0.1964982036
1.75 -108.99153353 -0.2097355310 -0.1923630255
1.90 -109.08862778 -0.2052610967 -0.1881395051
2.075 -109.12058410 -0.2000037892 -0.1832460033
2.25 -109.10457747 -0.1948305763 -0.1784812560
2.75 -108.97547333 -0.1806933920 -0.1655419447
3.50 -108.82984370 -0.1577447942 -0.1440413384
4.00 -108.80151141 -0.1471238544 -0.1338724352
5.00 -108.79524478 -0.1422643924 -0.1288680907
7.00 -108.79532097 -0.1415216177 -0.1280059108
10.00 -108.79523489 -0.1415383094 -0.1279977194