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yangwenpeng

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专业: 电化学

[求助] 高斯计算L716错误

在优化分子时总是出现L716错误

输入文件：
  %mem=100MW
# opt freq=raman cphf=rdfreq b3lyp/genecp geom=connectivity

au2m0

-1 1
H             0 9.31832100 -0.88279100 0.17400800
O             0 9.47698100 -1.88105800 0.35527800
H             0 9.83131200 -2.02687400 1.24794000
H             0 7.14512800 -3.42022700 -0.97009400
O             0 7.16846900 -2.76059600 -0.26067700
H             0 8.11926500 -2.49731600 0.00755500
H             0 7.71537900 0.49105200 -0.02618500
O             0 8.72685700 0.48808400 -0.04453900
H             0 9.06787300 1.17944300 -0.63177400
H             0 5.98534700 -1.90151100 -0.08176000
O             0 5.07028200 -1.40517600 -0.01381500
C             0 5.07732900 -0.06787100 -0.04000600
C             0 3.75963600 0.56502700 -0.01863100
O             0 6.14514900 0.61843400 -0.08046700
C             0 2.56716400 -0.18087200 0.00089600
C             0 3.64309400 1.97347900 -0.02428800
H             0 2.60333200 -1.26361300 0.00810700
N             0 1.34292600 0.37360100 0.01082800
H             0 4.54533700 2.57507600 -0.03780700
C             0 2.38871000 2.55609000 -0.01252400
C             0 1.23087200 1.73148500 0.00305600
H             0 2.27061700 3.63290200 -0.01623800
Au             -1 -2.03629700 0.68223800 0.00903700
Au             -1 -3.97070400 -1.17259900 0.00331500
S             0 -0.38450000 2.51847600 0.01108500

1
2 3 1.0
3
4 5 1.0
5
6
7 8 1.0
8 9 1.0
9
10
11 12 1.5
12 13 1.0 14 2.0
13 15 1.5 16 1.5
14
15 17 1.0 18 1.5
16 19 1.0 20 2.0
17
18 21 1.5
19
20 21 1.5 22 1.0
21 25 1.0
22
23 24 1.0 25 1.0
24
25

633nm

C H N S O 0
6-311++g(d,p)
****
Au 0
lanl2dz
****

Au 0
lanl2dz

输出文件：
  N-N= 1.269431712603D+03 E-N=-5.629347796916D+03  KE= 1.146795898939D+03
1 Symmetry operations used in ECPInt.
ECPInt:  NShTT= 11476 NPrTT= 40196 LenC2= 9896 LenP2D= 24119.
LDataN:  DoStor=T MaxTD1= 7 Len=  274
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Defaulting to unpruned grid for atomic number  79.
ZeroFD is confused about NDerFD.
Error termination via Lnk1e in /home/test2/g09/l716.exe at Tue Oct 23 12:25:18 2012.
Job cpu time:  0 days  1 hours  7 minutes 40.9 seconds.
File lengths (MBytes):  RWF=    91 Int=    0 D2E=    0 Chk=    3 Scr=    1

请问这是什么原因？该怎么解决呢？谢谢

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