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huilaoshu999

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Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -460.796073844     A.U. after  129 cycles
             Convg  =    0.4269D-06             -V/T =  2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7685 S= 0.5092
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     0.7685,   after     0.7501
Convergence failure -- run terminated.
Error termination via Lnk1e in C:\G09W\l502.exe at Mon Jun 24 08:06:06 2013.
Job cpu time:  0 days  0 hours 52 minutes 16.0 seconds.
File lengths (MBytes):  RWF=    140 Int=      0 D2E=      0 Chk=      3 Scr=      1
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huilaoshu999

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zjx187

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gkf¸ß: ½ð±Ò+2 2013-06-24 08:53:54
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huilaoshu999

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3Â¥: Originally posted by zjx187 at 2013-06-24 08:40:45
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4Â¥2013-06-24 08:58:57
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