>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UM062X) =  -852.502102852     A.U. after  129 cycles
             Convg  =    0.1222D-03             -V/T =  2.0037
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8508 S= 0.5492
<L.S>= 0.000000000000E+00
KE= 8.493540266549D+02 PE=-4.219218687242D+03 EE= 1.407780062796D+03
Annihilation of the first spin contaminant:
S**2 before annihilation     0.8508,   after     0.7517
DiagDN has N=   665 LTot=  2027 but NE2=     3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/hmx/program/g09/l502.exe at Sun May 21 16:01:26 2017.
Job cpu time:  3 days  6 hours 28 minutes 17.0 seconds.
File lengths (MBytes):  RWF=    407 Int=      0 D2E=      0 Chk=     11 Scr=      1 返回小木虫查看更多