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铜虫 (小有名气)

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专业: 理论和计算化学

[求助] 求解决在gaussian中用TS求过渡态的 L103问题已有1人参与

输入的文本。。。。。。
%chk=ch2o-1.chk
# opt=(calcfc,ts,cartesian) freq=noraman b3lyp/6-31g(d)

Title Card Required

0 1
C                0.00000000 0.00000000 0.00000000
O                -0.39825858 0.00001922 1.16090358
H                0.80799608 0.00000000 -0.76174661
H                -1.09713225 0.00005296 0.17151207

本人用此文本进行找过渡态，，可是结果提示L103错误，，不解（新手）
还请各位大虾帮个忙，，，，，
得出的结果虽然有频率，但是这些结果和用QST2找的不一样。。。。。。。。。

and normal coordinates:
                  1                   2                   3
                  A                   A                   A
Frequencies -- -2091.0713             760.6086             1330.8638
Red. masses --    1.1103                1.1310                1.7830
Frc consts  --    2.8604                0.3855                1.8606
IR Inten -- 719.5755             91.3427             91.8460
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 6 -0.08  -0.02 0.00    0.00 0.00 0.11 -0.16  -0.05 0.00
   2 8 -0.01 0.05 0.00    0.00 0.00 0.01    0.18 0.02 0.00
   3 1    0.10  -0.15 0.00    0.00 0.00  -0.70 -0.84 0.47 0.00
   4 1    0.90  -0.38 0.00    0.00 0.00  -0.70 -0.05  -0.12 0.00
                  4                   5                   6
                  A                   A                   A
Frequencies --  1460.2954             2618.0058             2875.6157
Red. masses --    2.6211                1.0287                1.1149
Frc consts  --    3.2932                4.1540                5.4320
IR Inten -- 72.4295             238.0354             47.9643
  Atom  AN    X    Y    Z       X    Y    Z       X    Y    Z
   1 6    0.26  -0.17 0.00    0.02 0.00 0.00    0.06 0.08 0.00
   2 8 -0.17 0.10 0.00 -0.01 0.03 0.00    0.00 0.01 0.00
   3 1 -0.74 0.48 0.00    0.25 0.35 0.00 -0.53  -0.74 0.00
   4 1    0.30 0.03 0.00 -0.33  -0.84 0.00 -0.15  -0.38 0.00

-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin.  Pressure 1.00000 Atm.
Atom    1 has atomic number  6 and mass  12.00000
Atom    2 has atomic number  8 and mass  15.99491
Atom    3 has atomic number  1 and mass 1.00783
Atom    4 has atomic number  1 and mass 1.00783
Molecular mass: 30.01056 amu.
Principal axes and moments of inertia in atomic units:
                        1       2       3
   Eigenvalues --    7.04560  47.34034  54.38593
         X          0.99370 0.11204 0.00000
         Y          -0.11204 0.99370 0.00000
         Z          0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number  1.
Rotational temperatures (Kelvin)    12.29333    1.82960    1.59258
Rotational constants (GHZ):       256.15170 38.12270 33.18397
1 imaginary frequencies ignored.
Zero-point vibrational energy    54103.4 (Joules/Mol)
                                 12.93103 (Kcal/Mol)
Vibrational temperatures: 1094.34  1914.81  2101.04  3766.72  4137.36
      (Kelvin)

Zero-point correction=                         0.020607 (Hartree/Particle)
Thermal correction to Energy=                   0.023546
Thermal correction to Enthalpy=                0.024490
Thermal correction to Gibbs Free Energy=       -0.001146
Sum of electronic and zero-point Energies=          -114.334802
Sum of electronic and thermal Energies=             -114.331863
Sum of electronic and thermal Enthalpies=          -114.330919
Sum of electronic and thermal Free Energies=       -114.356555

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                14.775             6.900          53.956
Electronic             0.000             0.000             0.000
Translational          0.889             2.981          36.130
Rotational             0.889             2.981          17.546
Vibrational          12.998             0.939             0.280
                     Q          Log10(Q)          Ln(Q)
Total Bot    0.336758D+01       0.527318       1.214194
Total V=0    0.101349D+11       10.005819       23.039250
Vib (Bot)    0.341812D-09       -9.466213       -21.796761
Vib (V=0)    0.102870D+01       0.012289       0.028296
Electronic    0.100000D+01       0.000000       0.000000
Translational 0.646199D+07       6.810366       15.681448
Rotational    0.152463D+04       3.183164       7.329506
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       6          0.000368794 -0.000000026 -0.000131324
   2       8       -0.000002796 -0.000000002 0.000098347
   3       1       -0.000195254 0.000000014 0.000007039
   4       1       -0.000170743 0.000000014 0.000025938
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000368794 RMS    0.000138725

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot= -1 NTRed=    6 NAtoms=    4 NSkip=    0 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in /export/g09/l103.exe at Thu Jan  3 01:27:27 2002.
Job cpu time:  0 days  0 hours  0 minutes 35.8 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=

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