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liu261591984

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Restarting incremental Fock formation.
FoFJK:  IHMeth= 1 ICntrl=     0 DoSepK=T KAlg= 1 I1Cent= 0 FoldK=F
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UCAM-B3LYP) =  -1878.22875365     A.U. after  201 cycles
             Convg  =    0.8068D-05             -V/T =  2.0090
= 0.0000 = 0.0000 = 1.0000 = 2.0716 S= 1.0237
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     2.0716,   after     2.0029
Convergence failure -- run terminated.
Error termination via Lnk1e in /opt/g09/l502.exe at Mon Oct 22 07:13:58 2012.
Job cpu time: 16 days  0 hours 27 minutes  1.9 seconds.
File lengths (MBytes):  RWF=   1602 Int=      0 D2E=      0 Chk=    200 Scr=      1
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gmy1990: ½ð±Ò+2 2012-10-23 13:32:14
2Â¥2012-10-23 01:59:40
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liu261591984

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2Â¥: Originally posted by songping92 at 2012-10-23 01:59:40
SCFÊÕÁ²ÎÊÌâ

http://muchong.com/bbs/viewthread.php?tid=1566146
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