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yanwuyu123

铁虫 (小有名气)

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虫号: 738518
注册: 2009-04-02
性别: GG
专业: 机械测试理论与技术

[交流] 【求助】对硝酸钠模型的优化（计算错误）

----------------------------
                        ! Non-Optimized Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.322       -DE/DX = 0.0181             !
! R2 R(1,5)                2.3675       -DE/DX = -0.0129             !
! R3 R(2,3)                1.2649       -DE/DX = 0.001             !
! R4 R(2,4)                1.3712       -DE/DX = -0.0134             !
! R5 R(2,5)                2.6255       -DE/DX = 0.0036             !
! R6 R(4,5)                2.0565       -DE/DX = 0.0019             !
! A1 A(1,2,3)             124.3209       -DE/DX = 0.0033             !
! A2 A(1,2,4)             114.5482       -DE/DX = 0.0031             !
! A3 A(3,2,4)             121.1276       -DE/DX = -0.0079             !
! A4 A(3,2,5)             169.6011       -DE/DX = 0.0059             !
! A5 A(1,5,4)             61.1387       -DE/DX = 0.0042             !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0    -0.178799 -0.011164 -0.006811
2       7          0    -0.123565 -0.002850 1.303554
3       8          0       0.971154 0.033868 1.936150
4       8          0    -1.335354 -0.019702 1.979792
5       11          0    -2.590963 0.159645 0.345503
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  O 0.000000
   2  N 1.311555 0.000000
   3  O 2.258212 1.264886 0.000000
   4  O 2.298757 1.387809 2.307543 0.000000
   5  Na 2.443734 2.651852 3.903160 2.068724 0.000000
Stoichiometry NNaO3
Framework group  C1[X(NNaO3)]
Deg. of freedom    9
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       0.204951 1.212219 -0.047792
2       7          0       0.725138 0.008612 -0.017592
3       8          0       1.971545 -0.189795 0.066319
4       8          0    -0.162824 -1.056857 -0.065695
5       11          0    -1.925941 0.019561 0.045499
---------------------------------------------------------------------
Rotational constants (GHZ):    11.9805320    3.2377289    2.5547624

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A)
The electronic state is 1-A.
Alpha  occ. eigenvalues --  -38.25909 -19.03278 -19.02994 -19.01344 -14.47085
Alpha  occ. eigenvalues -- -2.23352  -1.17912  -1.16063  -1.15943  -1.15674
Alpha  occ. eigenvalues -- -0.99566  -0.94573  -0.57615  -0.48501  -0.47739
Alpha  occ. eigenvalues -- -0.45912  -0.29162  -0.26340  -0.25808  -0.25080
Alpha  occ. eigenvalues -- -0.22586
Alpha virt. eigenvalues -- -0.07360  -0.03130 0.00669 0.00758 0.02751
Alpha virt. eigenvalues -- 0.06134 0.09212 0.09827 0.15374 0.18193
Alpha virt. eigenvalues -- 0.28840 0.35329 1.05179 1.12750 1.16525
Alpha virt. eigenvalues -- 1.46899 1.48347 1.51691 1.54136 1.56783
Alpha virt. eigenvalues -- 1.61455 1.63417 1.73304 1.75115 2.00998
Alpha virt. eigenvalues -- 2.83322 2.88173 2.92461
      Condensed to atoms (all electrons):
            1       2       3       4       5
   1  O 8.252629 0.128560  -0.064733  -0.064651 0.108168
   2  N 0.128560 6.148503 0.191987 0.146963  -0.065192
   3  O -0.064733 0.191987 8.200931  -0.055081 0.020462
   4  O -0.064651 0.146963  -0.055081 8.263077 0.123296
   5  Na 0.108168  -0.065192 0.020462 0.123296  10.195304
Mulliken atomic charges:
            1
   1  O -0.359973
   2  N 0.449179
   3  O -0.293565
   4  O -0.413603
   5  Na 0.617962
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
            1
   1  O -0.359973
   2  N 0.449179
   3  O -0.293565
   4  O -0.413603
   5  Na 0.617962
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  = 401.9234
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -8.5421 Y=    0.4739 Z=    0.3277  Tot=    8.5615
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.0970 YY= -32.9695 ZZ= -25.5487
XY= -0.4709 XZ= -0.7577 YZ= -0.0143
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX=    9.4414 YY= -8.4311 ZZ= -1.0103
XY= -0.4709 XZ= -0.7577 YZ= -0.0143
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= -60.1175  YYY= -0.1115  ZZZ=    0.6231  XYY= -5.7782
  XXY=    1.7066  XXZ=    0.5466  XZZ= -5.2369  YZZ=    0.3266
  YYZ=    0.4767  XYZ=    0.0559
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=  -217.4908 YYYY=  -128.5785 ZZZZ= -27.4148 XXXY= -0.2423
XXXZ= -3.5354 YYYX= -2.1274 YYYZ= -0.0249 ZZZX= -1.0303
ZZZY= -0.0471 XXYY= -65.2090 XXZZ= -46.5949 YYZZ= -24.9240
XXYZ=    0.1064 YYXZ= -0.3132 ZZXY= -0.4947
N-N= 1.806450799907D+02 E-N=-1.407048609000D+03  KE= 4.366660703004D+02
Final structure in terms of initial Z-matrix:
O
N,1,B1
O,2,B2,1,A1
O,2,B3,1,A2,3,D1,0
Na,4,B4,2,A3,1,D2,0
   Variables:
B1=1.3115548
B2=1.26488622
B3=1.38780897
B4=2.06872444
A1=122.43206725
A2=116.742377
A3=98.27772628
D1=179.22200579
D2=-5.88530345

ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL
SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME
ESSENTIAL.

         -- JOHN CORCORAN IN
            PAUL DICKSON'S "THE OFFICIAL RULES"
Error termination request processed by link 9999.
Error termination via Lnk1e in f:\gaussian\l9999.exe at Fri Jul 31 21:52:12 2009.
Job cpu time:  0 days  0 hours  3 minutes 43.0 seconds.
File lengths (MBytes):  RWF=    12 Int=    0 D2E=    0 Chk=    9 Scr=    1

这事我算到最后的部分  我建模的时候硝酸钠是N与一个O是双键另外两个是单键用的是# opt freq b3lyp/3-21g 下面是我建的模型
%chk=NaNO3.chk
%mem=6MW
%nproc=1
# opt freq b3lyp/3-21g geom=connectivity

Title Card Required

0 1
O
N                1             B1
O                2             B2 1             A1
O                2             B3 1             A2 3             D1
Na                4             B4 2             A3 1             D2

B1          1.35866535
B2          1.26647882
B3          1.34293742
B4          2.59016463
A1          121.57001520
A2          116.19860623
A3          111.94409790
D1          179.58022691
D2          -3.05452886

1 2 1.0
2 3 1.5 4 1.0
3
4
5
  为什么算不出来呢  谁能提供个好的模型给我优化？？？

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