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yaoqian0503

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 4352.7
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在线: 91.7小时
虫号: 1462930
注册: 2011-10-27
性别: MM
专业: 理论和计算化学

[求助] CH4优化终止

本人菜鸟一枚，请高手指点为什么这项计算该怎么进行
%chk=F:\graduate\bhandhlyp\ch4.chk
Default route:  MaxDisk=2000MB
---------------------------------
#bhandhlyp/cc-pVDZ opt IOP(1/8=1)
---------------------------------
1/8=1,14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,74=-3/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/8=1,14=-1,18=20/3(1);
99//99;
2/9=110/2;
3/5=16,11=2,16=1,25=1,30=1,74=-3/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/8=1,14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   1.21359 1.01942 0.
H                   1.57025 0.01061 0.
H                   1.57027 1.52382 0.87365
H                   1.57027 1.52382  -0.87365
H                   0.14359 1.01943 0.
错误信息为Item             Value    Threshold  Converged?
Maximum Force          0.016348    0.000450    NO
RMS    Force          0.010339    0.000300    NO
Maximum Displacement    0.005000    0.001800    NO
RMS    Displacement    0.003162    0.001200    NO
Predicted change in Energy=-3.083401D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       6          0       1.213592 1.019417 0.000000
2       1          0       1.571129 0.008113 -0.000001
3       1          0       1.571148 1.525063 0.875812
4       1          0       1.571146 1.525064 -0.875812
5       1          0       0.140946 1.019430 0.000001
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  C 0.000000
   2  H 1.072646 0.000000
   3  H 1.072646 1.751623 0.000000
   4  H 1.072646 1.751623 1.751623 0.000000
   5  H 1.072646 1.751623 1.751623 1.751623 0.000000
Stoichiometry CH4
Framework group  TD[O(C),4C3(H)]
Deg. of freedom    1
Full point group                TD    NOp  24
Omega: Change in point group or standard orientation.

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