Changed max barrier for rotor threshold from 40 to 60 kJ/mol

Mainly affects warning logs, 60 kJ/mol is reasonable

Author: alongd

arc/settings/settings.py

@@ -265,8 +265,8 @@
 rotor_scan_resolution = 8.0  # degrees. Default: 8.0
 
 # rotor validation parameters
-maximum_barrier = 40    # a rotor threshold (kJ/mol) above which the mode will be considered as vibrational if
-                        # there's only one well. Default: 40 (~10 kcal/mol)
+maximum_barrier = 60    # a rotor threshold (kJ/mol) above which the mode will be considered as vibrational if
+                        # there's only one well. Default: 60 (~14 kcal/mol)
 minimum_barrier = 1.0   # a rotor threshold (kJ/mol) below which it is considered a FreeRotor. Default: 1.0 kJ/mol
 inconsistency_az = 5    # maximum allowed inconsistency (kJ/mol) between initial and final rotor scan points. Default: 5
 inconsistency_ab = 0.3  # maximum allowed inconsistency between consecutive points in the scan given as a fraction