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lislll

新虫 (小有名气)

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帖子: 104
在线: 25.9小时
虫号: 822052
注册: 2009-08-04
专业: 光学

[交流] 【求助】请问这是什么错误，应该怎么办呢

算溶剂中的超极化率的
输入：
#P B3LYP/6-31+G(d,p) scrf=(pcm,read,solvent=heptane) opt freq=raman
输出错误：
Sum of APT charges= 0.09343
Electronic spatial extent (au):  =  6870.5215
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -5.8417 Y=    4.9190 Z=    0.9861  Tot=    7.7003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -96.3686 YY= -96.2139 ZZ=  -108.2201
XY= 15.3184 XZ= -6.7202 YZ=    2.5114
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    3.8989 YY=    4.0536 ZZ= -7.9526
XY= 15.3184 XZ= -6.7202 YZ=    2.5114
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=  -270.7283  YYY= 33.7609  ZZZ=    1.3308  XYY= -31.6692
  XXY= 96.3915  XXZ= 36.6910  XZZ= 24.3936  YZZ= -5.9211
  YYZ=    3.8234  XYZ= -13.6207
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -7288.7432 YYYY= -1231.1423 ZZZZ=  -123.5316 XXXY= 217.1560
XXXZ=  -237.2100 YYYX= 47.6607 YYYZ= 12.9596 ZZZX= -3.2320
ZZZY=    1.2633 XXYY= -1425.6404 XXZZ= -1388.2341 YYZZ=  -264.0511
XXYZ= 79.4926 YYXZ= -29.4298 ZZXY= -45.0610
N-N= 1.153333106739D+03 E-N=-4.243321297780D+03  KE= 8.248648753199D+02
  Exact polarizability: 400.936  28.095 239.785  -0.354 0.029 100.032
Approx polarizability: 500.501  56.137 372.928  -0.121  -0.306 140.661
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Sun Apr 25 23:45:42 2010, MaxMem= 52428800 cpu:    4.0
(Enter D:\G03W\l701.exe)
Compute integral second derivatives.
... and contract with generalized density number  0.
D1PCM: PCM CHGder 1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0.
D2PCM: PCM 2nd derivatives, FixD2E=F I1PDM=0.
D2PCM-2 allocation failure:  iend,mxcore=  54149757  52028711
Error termination via Lnk1e in D:\G03W\l701.exe at Sun Apr 25 23:46:55 2010.
Job cpu time:  0 days 12 hours 57 minutes 48.0 seconds.
File lengths (MBytes):  RWF= 714 Int=    0 D2E=    0 Chk=    20 Scr=    1

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