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keke1987

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Êä³öÎļþÏÔʾ£º%chk=D:\coco\NBO\autoiiiMM.chk
%mem=1000MB
%rwf=d:\1,1000mb,d:\2,1000mb,d:\3,1000mb,d:\4,1000mb,d:\5,1000mb
Bad file opened by FileIO:  Unit=1 LstWrd= 706887168 LenFil= 458764800 NIntWP=2.
FileIO: IOper= 9 IFilNo(1)=     1 Len=           0 IPos=           0 Q=          4924308
Error termination in NtrErr:
NtrErr Called from FileIO.
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%chk=D:\coco\NBO\autoiiiMM.chk
%mem=1000MB
%rwf=d:\1,1000mb,d:\2,1000mb,d:\3,1000mb,d:\4,1000mb,d:\5,1000mb
# b3lyp/6-31+g(d) pop=nbo geom=connectivity

NBO autoiiiMM

0 1
C(PDBName=C,ResName=,ResNum=1)                      0    1.99500000    0.75900000   -7.09100000 L
C(PDBName=C,ResName=,ResNum=2)                      0    3.29700000   -0.07400000   -7.26700000 L
C(PDBName=C,ResName=,ResNum=3)                      0    3.66900000   -0.83700000   -5.95900000 L
C(PDBName=C,ResName=,ResNum=4)                      0    3.62500000    0.09200000   -4.70400000 L
C(PDBName=C,ResName=,ResNum=5)                      0    2.45100000    1.11900000   -4.76800000 L
C(PDBName=C,ResName=,ResNum=6)                      0    2.62700000    2.25600000   -3.71800000 L
O(PDBName=O,ResName=,ResNum=7)                      0    3.27400000   -0.87000000   -8.47500000 L
O(PDBName=O,ResName=,ResNum=8)                      0    5.00600000   -1.35900000   -6.07900000 L
O(PDBName=O,ResName=,ResNum=9)                      0    3.39000000   -0.69300000   -3.51100000 L
O(PDBName=O,ResName=,ResNum=10)                     0    2.27800000    1.72700000   -6.06400000 L
O(PDBName=O,ResName=,ResNum=11)                     0    3.93600000    2.86100000   -3.69200000 L
C(PDBName=C,ResName=,ResNum=12)                     0   -3.33000000    0.11600000   -6.610
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luosizuo

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keke1987

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keke1987

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by luosizuo at 2013-01-12 17:45:37
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