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教师刘810

应助: (幼儿园)
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虫号: 917718

[交流] 【求助】gaussian03 计算频率

各位高手，想求助 gaussian03 计算频率用 aug-cc-pvqz基组在701断了怎么回事？
计算输出是：

         1       2       3
   1  S 15.961561 0.263649  -0.132048
   2  S 0.263649  15.286380 0.263649
   3  S -0.132048 0.263649  15.961561
Mulliken atomic charges:
            1
   1  S -0.093161
   2  S 0.186323
   3  S -0.093161
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  S -0.093161
   2  S 0.186323
   3  S -0.093161
Sum of Mulliken charges= 0.00000
APT atomic charges:
            1
   1  S -0.323559
   2  S 0.647118
   3  S -0.323559
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
            1
   1  S -0.323559
   2  S 0.647118
   3  S -0.323559
Sum of APT charges= 0.00000
Electronic spatial extent (au):  = 436.2221
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=    0.0000 Y=    0.0000 Z=    0.5141  Tot=    0.5141
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -37.5876 YY= -39.2232 ZZ= -39.3750
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    1.1410 YY= -0.4946 ZZ= -0.6464
XY=    0.0000 XZ=    0.0000 YZ=    0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=    0.0000  YYY=    0.0000  ZZZ=    3.2175  XYY=    0.0000
  XXY=    0.0000  XXZ=    0.5308  XZZ=    0.0000  YZZ=    0.0000
  YYZ= -5.4407  XYZ=    0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -49.7230 YYYY=  -464.9087 ZZZZ=  -106.2947 XXXY=    0.0000
XXXZ=    0.0000 YYYX=    0.0000 YYYZ=    0.0000 ZZZX=    0.0000
ZZZY=    0.0000 XXYY= -87.2448 XXZZ= -25.2242 YYZZ= -97.0503
XXYZ=    0.0000 YYXZ=    0.0000 ZZXY=    0.0000
N-N= 1.815295370420D+02 E-N=-3.201474530031D+03  KE= 1.191046307584D+03
Symmetry A1 KE= 6.816018767061D+02
Symmetry A2 KE= 3.859176962981D+01
Symmetry B1 KE= 7.336637040055D+01
Symmetry B2 KE= 3.974862908470D+02
  Exact polarizability:  43.713 0.000 111.232 0.000 0.000  53.406
Approx polarizability:  73.497 0.000 322.393 0.000 0.000  94.929
Insufficient memory in PRISM at phase 22 IEnd=    9084974 limit=    6505314.
Error termination via Lnk1e in d:\g03\l701.exe at Fri Mar 19 19:46:00 2010.
Job cpu time:  0 days  1 hours  0 minutes 44.0 seconds.
File lengths (MBytes):  RWF=    52 Int=    0 D2E=    0 Chk=    11 Scr=    1

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