NUCLEAR ENERGY = 5638.5056545117
MAXIT =200 NPUNCH= 2 MULT= 3
EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=T SOSCF=F
DENSITY MATRIX CONVERGENCE THRESHOLD= 1.00E-05
COARSE -> FINE DFT GRID SWITCH THRESHOLD= 3.00E-04 (SWITCH IN $DFT)
HF -> DFT SWITCH THRESHOLD= 0.00E+00 (SWOFF IN $DFT)
MEMORY REQUIRED FOR UHF/ROHF ITERS= 5401792 WORDS.
DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96, NLEB= 302
TO THE COARSE GRID NRAD0= 24, NLEB0= 110
EXCHANGE FUNCTIONAL =B88&HFX
CORRELATION FUNCTIONAL=LYP88&VWN5
DFT THRESHOLD =.170E-08
GRID CHANGE THRESHOLD =.300E-03
FOR AN EULER-MACLAURIN QUADRATURE USING 96 RADIAL POINTS:
SMALLEST GAUSSIAN PRIMITIVE EXPONENT= 0.0125670000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 1.000000
LARGEST GAUSSIAN PRIMITIVE EXPONENT= 61132.6200000000 OF TYPE -S-
ON ATOM NUMBER 1 HAS RADIAL NORMALIZATION= 0.999994
SCF IS UNCONVERGED, TOO MANY ITERATIONS
TIME TO FORM FOCK OPERATORS= 3598.0 SECONDS ( 18.0 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 133.7 SECONDS ( 0.7 SEC/ITER)