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aaacjj

铜虫 (初入文坛)

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虫号: 720263
注册: 2009-03-11

[交流] 【求助】求助啊出现错误有如下提示，高手看下

Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  =  2987.1176
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.0014  Tot=    0.0014
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -79.9784 YY= -80.1686 ZZ=  -100.0859
XY=    0.0002 XZ=    0.0015 YZ= -0.0003
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    6.7659 YY=    6.5757 ZZ= -13.3416
XY=    0.0002 XZ=    0.0015 YZ= -0.0003
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= -0.0015  YYY= -0.0007  ZZZ=    0.0017  XYY=    0.0013
  XXY=    0.0017  XXZ=    0.0118  XZZ=    0.0004  YZZ= -0.0002
  YYZ=    0.0155  XYZ=    0.0047
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2350.0120 YYYY= -1357.9507 ZZZZ=  -117.0173 XXXY= -0.0034
XXXZ=    0.0154 YYYX=    0.0039 YYYZ= -0.0055 ZZZX=    0.0020
ZZZY= -0.0006 XXYY=  -608.1454 XXZZ=  -513.2210 YYZZ=  -303.2540
XXYZ=    0.0015 YYXZ=    0.0126 ZZXY=    0.0003
N-N= 9.665738871183D+02 E-N=-3.359679930622D+03  KE= 6.120417105189D+02
fname=C:\G03W\Scratch\gxx.rwf fd = -1

open-new-file

fname=C:\G03W\Scratch\gxx.rwf fd = -1

open-new-file
死掉后OUT文件里提示的，请问各位大侠是什么原因啊？小弟非常感谢

[ Last edited by aaacjj on 2009-10-25 at 11:08 ]

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