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lxf125

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[½»Á÷] ¡¾ÇóÖú¡¿¸ß˹¼ÆËãÆµÂÊ(L1101.exe)³ö´í ÒÑÓÐ5È˲ÎÓë

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SCF Done:  E(RB+HF-LYP) =  -2640.20897451     A.U. after    1 cycles
             Convg  =    0.3136D-08             -V/T =  3.9772
             S**2   =   0.0000
Range of M.O.s used for correlation:     1   440
NBasis=   440 NAE=   186 NBE=   186 NFC=     0 NFV=     0
NROrb=    440 NOA=   186 NOB=   186 NVA=   254 NVB=   254

**** Warning!!: The largest alpha MO coefficient is  0.23934094D+02


**** Warning!!: The smallest alpha delta epsilon is  0.33401137D-01

LenN2 allocation error #2 in ClcS2A.
Error termination via Lnk1e in /share/apps/gaussian/g03/l1101.exe at Tue Jun  8 19:54:46 2010.
Job cpu time:  0 days  0 hours  7 minutes 12.1 seconds.
File lengths (MBytes):  RWF=    139 Int=      0 D2E=      0 Chk=     24 Scr=      1
ÎÒÊÇÓÃB3LYP/LanL2DZÓÅ»¯½á¹¹µÄ£¬»¹ÓÃÁËHF, BP86À´¼ÆËãÆµÂÊ£¬µ«ÊǶ¼ÔÚÕâÒ»²½Ëã²»ÏÂÈ¥£¬ÏëÇëÎÊÒ»ÏÂÕâ¸öÓ¦¸ÃÈçºÎ½â¾öÄØ£¿Ð»Ð»£¡
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manson1998

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lb1586551

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lxf125

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# B3LYP/LanL2DZ opt freq=noraman

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4Â¥2010-10-14 11:00:37
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Originally posted by lxf125 at 2010-10-14 11:00:37:
# B3LYP/LanL2DZ opt freq=noraman

ÁíÍ⣬¶þ¥˵µÄƵÂÊËã·¨²»Ò»ÖÂÊÇʲôÒâË¼ÄØ£¿

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5Â¥2010-10-16 23:40:08
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