第一情况：MAX step没有收敛
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000042427 0.0000050000 YES
RMS gradient 0.0000187010 0.0001000000 YES
MAX gradient 0.0000973374 0.0003000000 YES
RMS step 0.0011897546 0.0020000000 YES
MAX step 0.0058070143 0.0040000000 NO
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.09
Max(Dihed) 0.33 Max(Improp) 0.00
---------------------------------------------------------------------
The gradient convergence is overachieved with
reasonable convergence on the displacements
Convergence will therefore be signaled now
第二种情况：Energy change没收敛
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000255720 0.0000050000 NO
RMS gradient 0.0000156995 0.0001000000 YES
MAX gradient 0.0000753995 0.0003000000 YES
RMS step 0.0008741538 0.0020000000 YES
MAX step 0.0033843331 0.0040000000 YES
........................................................
Max(Bonds) 0.0018 Max(Angles) 0.08
Max(Dihed) 0.19 Max(Improp) 0.00
---------------------------------------------------------------------
Everything but the energy has converged. However, the energy
appears to be close enough to convergence to make sure that the
final evaluation at the new geometry represents the equilibrium energy.
Convergence will therefore be signaled now