Error on total polarization charges = 0.01577
>>>>>>>>>> Convergence criterion not met.
SCF Done: E(UB3LYP) = -4843.18741046 A.U. after 129 cycles
Convg = 0.5402D-05 -V/T = 2.0089
= 0.0000 = 0.0000 = 0.5000 = 4.2409 S= 1.6192
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 4.2409, after 12.6507
DiagDN has N= 918 LTot= 2786 but NE2= 3 cannot use DSYEVD.
Convergence failure -- run terminated.