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[交流] 【求助】急，急请教Gaussina算溶剂化能的报错的问题！

最近用Gaussian算一个系列正离子的溶剂化能，同一系列的其他分子都没问题，唯独其中的一个老是报错，在此求教各位大侠，帮帮忙吧！谢谢呀

计算方法是： # b3lyp/6-31+g(d,p) scf=tight scrf=(DPCM, read, solvent=Acetonitrile) Test

下面是输出文件的报错的那一部分：
读完分子轨道以后就开始报错：
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Warning! D( 1, 615)=-.21421075D-01 is big!
      D( 1, 1)=0.21330307D+03 D( 615, 615)=          nan
Warning! D( 1, 616)=-.21421075D-01 is big!
      D( 1, 1)=0.21330307D+03 D( 616, 616)=          nan
Warning! D( 2, 615)=-.54881999D-01 is big!
      D( 2, 2)=0.28899570D+03 D( 615, 615)=          nan
Warning! D( 2, 616)=-.54881999D-01 is big!
      D( 2, 2)=0.28899570D+03 D( 616, 616)=          nan
然后一直warning到最后的能量部分：
Warning! D(3151, 616)=-.23336146D-02 is big!
      D(3151,3151)=0.43378164D+01 D( 616, 616)=          nan
Warning! D(3152, 615)=0.26606267D-02 is big!
      D(3152,3152)=0.13940708D+02 D( 615, 615)=          nan
Warning! D(3152, 616)=0.26606267D-02 is big!
      D(3152,3152)=0.13940708D+02 D( 616, 616)=          nan
Warning! Using charges instead of weights in Xmat.
Restarting incremental Fock formation.
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Restarting incremental Fock formation.
Matrix for removal  1 Erem=                nan Crem=    nan
Matrix for removal  1 Erem=                nan Crem=    nan
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
With in-vacuo wavefunction:
Escaped charge =  1.93456
Error on total polarization charges =    nan
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB+HF-LYP) =                nan A.U. after  129 cycles
         Convg  = 0.5935D+01          -V/T = -nan
         S**2 = 0.0000
--------------------------------------------------------------------
Variational D-PCM results
=========================
                  (a.u.) =          nan
                  (a.u.) =          nan
Total free energy in solution:
  with all non electrostatic terms          (a.u.) =          nan
--------------------------------------------------------------------
(Polarized solute)-Solvent             (kcal/mol) =       nan
--------------------------------------------------------------------
Cavitation energy                      (kcal/mol) =    37.83
Dispersion energy                      (kcal/mol) =    -24.42
Repulsion energy                      (kcal/mol) =    2.95
Total non electrostatic                (kcal/mol) =    16.36
--------------------------------------------------------------------
Partition over spheres:
Sphere  on Atom  Surface  Charge GEl    GCav GDR
1    C1    5.83    nan    nan 0.94 -0.63
2    C2    3.46    nan    nan 0.64 -0.37
3    C3    3.92    nan    nan 0.74 -0.40
4    N4    0.75    nan    nan 0.36 -0.09
5    C5    3.42    nan    nan 0.64 -0.37
6    C6    3.69    nan    nan 0.74 -0.40
7    C7    3.86    nan    nan 0.82 -0.39
8    C8    8.45    nan    nan 0.87 -0.32
9    C9    8.46    nan    nan 0.87 -0.32
10    C10    2.73    nan    nan 0.81 -0.30
11    C11    8.74    nan    nan 0.95 -0.38
12    O12    10.48    nan    nan 1.73 -1.01
13    O13    2.21    nan    nan 0.99 -0.27
14    O14    9.89    nan    nan 1.71 -0.89
15    O15    2.84    nan    nan 1.01 -0.37
16    C16    4.99    nan    nan 0.70 -0.08
17    C17    11.06    nan    nan 1.08 -0.29
18    C18    6.08    nan    nan 0.73 -0.17
19    C19    11.09    nan    nan 1.10 -0.31
20    H20    0.20    nan    nan 0.86 -0.18
21    H21    3.40    nan    nan 0.99 -0.70
22    H22    2.03    nan    nan 0.81 -0.54
23    H23    4.07    nan    nan 1.07 -0.79
24    H24    3.36    nan    nan 1.00 -0.71
25    H25    4.05    nan    nan 1.07 -0.79
26    H26    2.77    nan    nan 0.81 -0.55
27    H27    2.48    nan    nan 1.06 -0.59
28    H28    2.65    nan    nan 0.89 -0.59
29    H29    4.11    nan    nan 1.08 -0.77
30    H30    4.07    nan    nan 1.08 -0.80
31    H31    4.12    nan    nan 1.08 -0.81
32    H32    3.54    nan    nan 1.08 -0.68
33    H33    4.81    nan    nan 1.08 -0.87
34    H34    4.45    nan    nan 1.08 -0.83
35    H35    4.72    nan    nan 1.08 -0.89
36    H36    3.36    nan    nan 1.00 -0.72
37    H37    3.61    nan    nan 1.08 -0.71
38    H38    3.44    nan    nan 1.08 -0.71
39    H39    4.81    nan    nan 1.08 -0.88
Added spheres: 108.89    nan    nan 0.00 0.00
--------------------------------------------------------------------
After PCM corrections, the SCF energy is                nan a.u.
--------------------------------------------------------------------
Convergence failure -- run terminated.
Error termination via Lnk1e in /usr/local/apps/g03/g03/linda-exe/l502.exel
at Fri Nov 21 16:03:06 2008.
Job cpu time:  0 days  5 hours  4 minutes 16.9 seconds.
File lengths (MBytes):  RWF= 288 Int=    0 D2E=    0 Chk=    6
Scr=    1

附件里面是完整的输出文件，请教各位大牛指教一下，谢谢呀！

[ Last edited by erylingjet on 2008-12-2 at 20:26 ]

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