Usage: checkADFOut [-h] [--version] [OutputFiles] OutputFiles ADF/AMS Files that need to be checked for consistency --version Version of checkADFOut -h Help function (this message) Example: checkADFOut lt_water_0_1.8065846.out opt*d2_water_0_1.12607061.out sp-*IVO-MeOH_2_5.16227257.out File Char U/R Mult Status Grid Atoms Nelec Alfa Beta Warning ------------------------------------------------------------------------------------------------------------------------ lt_water_0_1.8065846.out 0 Unr. 1 aufbau VERYGOOD 3 8 4 4 opt*d2_water_0_1.12607061.out 0 Rest 1 non-aufbau NORMAL 3 10 sp-*IVO-MeOH_2_5.16227257.out 2 Unr. 5 aufbau GOOD 56 244 124 120 sp-*IVO-MeOH_2_5.16093708.out 2 Unr. 6 aufbau NORMAL 56 244 124.5 119.5 Non-integer-electrons