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xian123321

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[ÇóÖú] Õâ¸ö¼ÆËãÀÏÊdzö´í£¬´ó¼Ò°ïæ¿´¿´Ê²Ã´Ô­Òò¡£ ÒÑÓÐ4È˲ÎÓë

(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
Restarting incremental Fock formation.
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(RB3LYP) =  -6514.66606181     A.U. after  129 cycles
             Convg  =    0.1205D-05             -V/T =  2.0070
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/lg//g09/l502.exe at Tue Nov 25 12:40:03 2014.
Job cpu time:  0 days 11 hours 30 minutes 59.3 seconds.
File lengths (MBytes):  RWF=    599 Int=      0 D2E=      0 Chk=     41 Scr=      1

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ÎÒÓõĸß˹09 B3LYP/6-31+G** ÓÅ»¯µÄ£¬ÀÏÊdzö´í

[ Last edited by zhou2009 on 2014-11-26 at 15:40 ]
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2Â¥: Originally posted by yongma2008 at 2014-11-26 19:10:41
A.U. after  129 cycles
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zhou2009: ½ð±Ò+2 2014-11-28 17:13:23
A.U. after  129 cycles
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2Â¥2014-11-26 19:10:41
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yangxing0827

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zhou2009: ½ð±Ò+2 2014-11-28 17:13:34
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3Â¥2014-11-26 20:39:14
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yangxing0827

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zhou2009: ½ð±Ò+2 2014-11-28 17:12:49
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