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chongsleep

银虫 (小有名气)

应助: 6 (幼儿园)
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红花: 4
帖子: 138
在线: 101.7小时
虫号: 2030540
注册: 2012-09-26
性别: MM
专业: 原子和分子物理

[求助] 求助大虾：优化镨的多元氢化物出现一个虚频不知道怎么解决？

输入文件

%mem=30MW
# opt rb3lyp/gen nosymm geom=connectivity pseudo=read scfcyc=300

Title Card Required

0 1
H                1.54737927 0.89337984 0.65853931
H                -1.54737927 0.89337984 0.65853931
H                0.00000000 -1.78675968 0.65853931
Pr                0.00000000 0.00000000 -0.05191232

1 4 1.0
2 4 1.0
3 4 1.0
4

H 0
aug-cc-pvtz
****
pr 0
sdd
****
pr 0
sdd
输出文件的一部分
               1                   2                   3
                  A                   A                   A
Frequencies -- -1337.2289             353.1483             545.5498
Red. masses --    1.0092                1.0266                1.0148
Frc consts  --    1.0632                0.0754                0.1780
IR Inten -- 61.7133             431.8142             82.8291
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 1 -0.13  -0.48 0.08 -0.17  -0.12 0.54 -0.40 0.55 0.12
   2 1 -0.13 0.48  -0.08    0.17  -0.12 0.54    0.40 0.55 0.12
   3 1    0.70 0.00 0.00    0.00 0.21 0.54    0.00  -0.11  -0.20
   4  59    0.00 0.00 0.00    0.00 0.00  -0.01    0.00  -0.01 0.00
                  4                   5                   6
                  A                   A                   A
Frequencies --  1169.7836             1319.3966             1408.1568
Red. masses --    1.0240                1.0183                1.0105
Frc consts  --    0.8256                1.0444                1.1806
IR Inten --  1005.0633             1061.2968             130.6870
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 1    0.58 0.14 0.29    0.28 0.20 0.11 -0.49  -0.29  -0.21
   2 1    0.58  -0.14  -0.29 -0.28 0.20 0.11    0.49  -0.29  -0.21
   3 1    0.34 0.00 0.00    0.00 0.82  -0.29    0.00 0.47  -0.18
   4  59 -0.01 0.00 0.00    0.00  -0.01 0.00    0.00 0.00 0.00

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.
Atom    1 has atomic number  1 and mass 1.00783
Atom    2 has atomic number  1 and mass 1.00783
Atom    3 has atomic number  1 and mass 1.00783
Atom    4 has atomic number 59 and mass 140.90740
Molecular mass: 143.93088 amu.
Principal axes and moments of inertia in atomic units:
                        1       2       3
   Eigenvalues -- 24.58246  25.11222  40.88422
         X          0.00000 1.00000 0.00000
         Y          1.00000 0.00000 0.00042
         Z          -0.00042 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number  1.
Rotational temperatures (Kelvin)    3.52340    3.44907    2.11851
Rotational constants (GHZ):       73.41582 71.86706 44.14273
1 imaginary frequencies ignored.
Zero-point vibrational energy    28686.7 (Joules/Mol)
                                 6.85628 (Kcal/Mol)
Warning -- explicit consideration of 2 degrees of freedom as
         vibrations may cause significant error
Vibrational temperatures: 508.10 784.92  1683.06  1898.31  2026.02
      (Kelvin)

Zero-point correction=                         0.010926 (Hartree/Particle)
Thermal correction to Energy=                   0.014346
Thermal correction to Enthalpy=                0.015290
Thermal correction to Gibbs Free Energy=       -0.013443
Sum of electronic and zero-point Energies=          -518.687989
Sum of electronic and thermal Energies=             -518.684570
Sum of electronic and thermal Enthalpies=          -518.683626
Sum of electronic and thermal Free Energies=       -518.712358

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                   9.002             9.147          60.473
Electronic             0.000             0.000             0.000
Translational          0.889             2.981          40.804
Rotational             0.889             2.981          17.874
Vibrational             7.224             3.185             1.795
Vibration    1       0.729             1.569             1.152
Vibration    2       0.901             1.149             0.553
                     Q          Log10(Q)          Ln(Q)
Total Bot    0.152497D+07       6.183262       14.237486
Total V=0    0.161786D+12       11.208941       25.809541
Vib (Bot)    0.124938D-04       -4.903304       -11.290275
Vib (Bot) 1  0.521372D+00       -0.282853       -0.651292
Vib (Bot) 2  0.288887D+00       -0.539272       -1.241720
Vib (V=0)    0.132549D+01       0.122375       0.281780
Vib (V=0) 1  0.122238D+01       0.087205       0.200797
Vib (V=0) 2  0.107746D+01       0.032400       0.074603
Electronic    0.100000D+01       0.000000       0.000000
Translational 0.678713D+08       7.831686       18.033124
Rotational    0.179837D+04       3.254879       7.494637
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       1          0.000030634 -0.000026493 0.000015439
   2       1       -0.000030634 -0.000026493 0.000015439
   3       1          0.000000000 0.000006943 -0.000030959
   4    59          0.000000000 0.000046043 0.000000081
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000046043 RMS    0.000023952

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.000083082 RMS    0.000046184
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
The second derivative matrix:
                        R1       R2       R3       A1       A2
         R1          0.04932
         R2          0.02368 0.04926
         R3          0.00289 0.00289 0.06829
         A1       -0.00185  -0.00186 0.00287 0.02822
         A2       -0.05858 0.05832  -0.00450  -0.02094  -0.10114
         A3          0.05824  -0.05865  -0.00448  -0.02096 0.14665
         D1       -0.00260  -0.00260  -0.00257 0.00693 0.00486
                        A3       D1
         A3       -0.10110
         D1          0.00486 0.01557
   Eigenvalues --- -0.29094 0.02105 0.06009 0.06878 0.07251
   Eigenvalues --- 0.076941000.00000
Eigenvalue    1 is  -2.91D-01 should be greater than    0.000000 Eigenvector:
                        A2       A3       R2       R1       A1
1                   0.66337  -0.66328  -0.24512 0.24480  -0.00005
                        R3       D1
1                   0.00004 0.00000
Angle between quadratic step and forces=  25.11 degrees.
Linear search not attempted -- first point.
Iteration  1 RMS(Cart)=  0.00154904 RMS(Int)=  0.00000083
Iteration  2 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000002
Variable    Old X -DE/DX Delta X Delta X Delta X    New X
                              (Linear) (Quad) (Total)
R1       3.86221 0.00001 0.00000 0.00027 0.00027 3.86247
R2       3.86221 0.00001 0.00000 0.00027 0.00027 3.86247
R3       3.89850  -0.00001 0.00000  -0.00024  -0.00024 3.89826
A1       1.92002 0.00008 0.00000 0.00169 0.00169 1.92171
A2       1.93457  -0.00006 0.00000  -0.00068  -0.00068 1.93389
A3       1.93457  -0.00006 0.00000  -0.00068  -0.00068 1.93389
D1       2.13733 0.00002 0.00000 0.00121 0.00121 2.13854
      Item             Value    Threshold  Converged?
Maximum Force          0.000083    0.000450    YES
RMS    Force          0.000046    0.000300    YES
Maximum Displacement    0.002092    0.001800    NO
RMS    Displacement    0.001549    0.001200    NO
Predicted change in Energy=-1.293237D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

出现了一个虚频，我尝试了通过Gview沿虚频振动方向调整了分子结构（0.01、0.04、0.07、0.1都试过,调整为0.07时虚频好像更负了一点点)，结果优化失败。我又按照一个常用的方法，把虚频对应的振动坐标权重之后叠加到原始坐标上，结果还是失败了。。。求助各位大虾指导一下我个菜鸟，感激不尽。。。

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