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w824194485

木虫 (正式写手)

应助: 1 (幼儿园)
金币: 1522.6
散金: 360
红花: 1
沙发: 1
帖子: 369
在线: 189.6小时
虫号: 2701808
注册: 2013-10-06
性别: GG
专业: 化学动力学

[求助] 计算出错，求教

This molecule is an asymmetric top.
Rotational symmetry number  1.
Warning -- assumption of classical behavior for rotation
         may cause significant error
Rotational temperatures (Kelvin)    0.04135    0.00723    0.00648
Rotational constants (GHZ):          0.86163    0.15061    0.13507
1 imaginary frequencies ignored.
Zero-point vibrational energy    886083.0 (Joules/Mol)
                              211.77892 (Kcal/Mol)
Warning -- explicit consideration of  29 degrees of freedom as
         vibrations may cause significant error
Vibrational temperatures:    2.56 26.97 45.31 71.64 110.02
      (Kelvin)          128.02 152.35 206.18 220.08 224.11
                           245.10 247.68 260.23 281.44 296.07
                           328.69 371.56 395.27 422.82 445.02
                           482.80 507.83 556.07 639.20 653.25
                           677.94 745.41 806.42 878.97 922.62
                           933.41 951.53  1044.86  1060.58  1062.61
                           1089.16  1113.36  1191.01  1220.59  1222.08
                           1261.37  1307.18  1364.62  1365.20  1367.03
                           1383.08  1387.63  1502.09  1522.53  1557.29
                           1574.78  1621.86  1694.60  1740.07  1776.33
                           1825.33  1928.57  1963.15  1995.42  2012.24
                           2031.49  2045.67  2088.42  2089.18  2101.40
                           2153.27  2162.65  2178.56  2200.05  2207.71
                           2210.28  2298.95  2303.91  2304.79  2315.71
                           2316.02  2327.50  2339.45  2343.88  2348.52
                           2355.44  2364.31  2365.51  2900.25  3313.05
                           3506.44  4585.53  4586.41  4587.94  4589.00
                           4597.09  4602.21  4610.94  4622.32  4638.76
                           4644.65  4653.51  4663.55  4670.43  4678.06
                           4679.26  4683.62  4688.13  4691.96  4694.42
                           4695.08  4715.88

Zero-point correction=                         0.337491 (Hartree/Particle)
Thermal correction to Energy=                   0.357389
Thermal correction to Enthalpy=                0.358333
Thermal correction to Gibbs Free Energy=       0.284410
Sum of electronic and zero-point Energies=          -956.211831
Sum of electronic and thermal Energies=             -956.191933
Sum of electronic and thermal Enthalpies=          -956.190989
Sum of electronic and thermal Free Energies=       -956.264913

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                224.265          71.049          155.585
Electronic             0.000             0.000             0.000
Translational          0.889             2.981          42.415
Rotational             0.889             2.981          34.172
Vibrational          222.487          65.088          78.998
Vibration    1       0.592             1.987          11.442
Vibration    2       0.593             1.986             6.763
Vibration    3       0.594             1.983             5.733
Vibration    4       0.595             1.978             4.826
Vibration    5       0.599             1.965             3.980
Vibration    6       0.602             1.957             3.682
Vibration    7       0.605             1.945             3.343
Vibration    8       0.616             1.910             2.759
Vibration    9       0.619             1.899             2.635
Vibration 10       0.620             1.896             2.601
Vibration 11       0.625             1.879             2.432
Vibration 12       0.626             1.877             2.412
Vibration 13       0.630             1.866             2.319
Vibration 14       0.636             1.846             2.174
Vibration 15       0.640             1.832             2.081
Vibration 16       0.651             1.798             1.891
Vibration 17       0.667             1.749             1.674
Vibration 18       0.677             1.720             1.566
Vibration 19       0.689             1.685             1.452
Vibration 20       0.699             1.656             1.366
Vibration 21       0.717             1.604             1.233
Vibration 22       0.729             1.569             1.153
Vibration 23       0.755             1.499             1.014
Vibration 24       0.804             1.374             0.813
Vibration 25       0.812             1.352             0.784
Vibration 26       0.828             1.314             0.734
Vibration 27       0.873             1.210             0.614
Vibration 28       0.916             1.117             0.523
Vibration 29       0.970             1.009             0.431
                     Q          Log10(Q)          Ln(Q)
Total Bot    0.151693-130    -130.819036    -301.221962
Total V=0    0.260499D+25       24.415806       56.219471
Vib (Bot)    0.151521-145    -145.819527    -335.761869
Vib (Bot) 1  0.116465D+03       2.066194       4.757587
Vib (Bot) 2  0.110524D+02       1.043457       2.402648
Vib (Bot) 3  0.657333D+01       0.817786       1.883021
Vib (Bot) 4  0.415160D+01       0.618216       1.423494
Vib (Bot) 5  0.269476D+01       0.430521       0.991311
Vib (Bot) 6  0.231117D+01       0.363832       0.837754
Vib (Bot) 7  0.193589D+01       0.286880       0.660565
Vib (Bot) 8  0.141762D+01       0.151559       0.348978
Vib (Bot) 9  0.132443D+01       0.122029       0.280982
Vib (Bot) 10  0.129955D+01       0.113792       0.262017
Vib (Bot) 11  0.118286D+01       0.072935       0.167939
Vib (Bot) 12  0.116982D+01       0.068119       0.156850
Vib (Bot) 13  0.111012D+01       0.045372       0.104473
Vib (Bot) 14  0.102103D+01       0.009038       0.020810
Vib (Bot) 15  0.966797D+00       -0.014664       -0.033766
Vib (Bot) 16  0.862737D+00       -0.064122       -0.147646
Vib (Bot) 17  0.752751D+00       -0.123349       -0.284021
Vib (Bot) 18  0.701767D+00       -0.153807       -0.354153
Vib (Bot) 19  0.649349D+00       -0.187522       -0.431784
Vib (Bot) 20  0.611596D+00       -0.213535       -0.491684
Vib (Bot) 21  0.554898D+00       -0.255787       -0.588971
Vib (Bot) 22  0.521711D+00       -0.282570       -0.650642
Vib (Bot) 23  0.465684D+00       -0.331908       -0.764247
Vib (Bot) 24  0.387792D+00       -0.411401       -0.947286
Vib (Bot) 25  0.376460D+00       -0.424281       -0.976943
Vib (Bot) 26  0.357617D+00       -0.446582       -1.028294
Vib (Bot) 27  0.312106D+00       -0.505698       -1.164413
Vib (Bot) 28  0.277167D+00       -0.557259       -1.283136
Vib (Bot) 29  0.241672D+00       -0.616773       -1.420172
Vib (V=0)    0.260205D+10       9.415315       21.679564
Vib (V=0) 1  0.116966D+03       2.068058       4.761880
Vib (V=0) 2  0.115637D+02       1.063097       2.447872
Vib (V=0) 3  0.709232D+01       0.850788       1.959013
Vib (V=0) 4  0.468160D+01       0.670395       1.543641
Vib (V=0) 5  0.324076D+01       0.510647       1.175807
Vib (V=0) 6  0.286464D+01       0.457069       1.052441
Vib (V=0) 7  0.249941D+01       0.397838       0.916056
Vib (V=0) 8  0.200321D+01       0.301726       0.694751
Vib (V=0) 9  0.191567D+01       0.282320       0.650066
Vib (V=0) 10  0.189242D+01       0.277017       0.637855
Vib (V=0) 11  0.178420D+01       0.251443       0.578970
Vib (V=0) 12  0.177219D+01       0.248511       0.572219
Vib (V=0) 13  0.171753D+01       0.234904       0.540887
Vib (V=0) 14  0.163688D+01       0.214017       0.492793
Vib (V=0) 15  0.158844D+01       0.200970       0.462751
Vib (V=0) 16  0.149715D+01       0.175266       0.403565
Vib (V=0) 17  0.140368D+01       0.147268       0.339096
Vib (V=0) 18  0.136167D+01       0.134072       0.308713
Vib (V=0) 19  0.131955D+01       0.120424       0.277287
Vib (V=0) 20  0.128997D+01       0.110579       0.254617
Vib (V=0) 21  0.124694D+01       0.095844       0.220689
Vib (V=0) 22  0.122262D+01       0.087292       0.200998
Vib (V=0) 23  0.118327D+01       0.073085       0.168284
Vib (V=0) 24  0.113276D+01       0.054137       0.124655
Vib (V=0) 25  0.112588D+01       0.051491       0.118562
Vib (V=0) 26  0.111473D+01       0.047169       0.108610
Vib (V=0) 27  0.108941D+01       0.037193       0.085641
Vib (V=0) 28  0.107168D+01       0.030066       0.069230
Vib (V=0) 29  0.105534D+01       0.023394       0.053866
Electronic    0.100000D+01       0.000000       0.000000
Translational 0.152721D+09       8.183897       18.844120
Rotational    0.655532D+07       6.816594       15.695787
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
   1       6          0.000000090 0.000000005 -0.000000042
   2       6          0.000000025 -0.000000056 -0.000000037
   3       6       -0.000000032 0.000000036 -0.000000021
   4       6       -0.000000013 -0.000000010 0.000000023
   5       1          0.000000052 0.000000052 0.000000052
   6       1          0.000000050 0.000000133 0.000000003
   7       1       -0.000000035 0.000000020 -0.000000029
   8       1       -0.000000021 -0.000000129 0.000000046
   9       1          0.000000008 -0.000000010 -0.000000001
   10       1       -0.000000044 -0.000000123 0.000000019
   11       1          0.000000025 0.000000119 -0.000000029
   12       1       -0.000000128 -0.000000013 -0.000000033
   13       6       -0.000000043 -0.000000021 0.000000023
   14       1          0.000000044 0.000000131 -0.000000019
   15       1          0.000000112 -0.000000066 0.000000046
   16       6          0.000000029 0.000000016 0.000000008
   17       1       -0.000000073 -0.000000104 0.000000013
   18       1          0.000000065 -0.000000033 0.000000005
   19       6       -0.000000050 0.000000073 -0.000000219
   20       6          0.000000024 -0.000000069 0.000000158
   21       7       -0.000000106 0.000000051 0.000000037
   22       7       -0.000000187 0.000000082 -0.000000239
   23       7          0.000000201 -0.000000034 0.000000141
   24       6          0.000000000 -0.000000046 0.000000090
   25       6          0.000000000 0.000000001 -0.000000030
   26    14       -0.000000026 -0.000000011 -0.000000165
   27       6       -0.000000029 0.000000030 0.000000277
   28       1          0.000000120 -0.000000424 -0.000000139
   29       1          0.000000008 0.000000006 0.000000004
   30       1          0.000000302 0.000000276 -0.000000116
   31       6          0.000000064 0.000000035 0.000000251
   32       1       -0.000000409 0.000000089 -0.000000054
   33       1          0.000000000 -0.000000001 0.000000001
   34       1          0.000000069 -0.000000404 -0.000000115
   35       6          0.000000041 -0.000000042 0.000000255
   36       1          0.000000268 0.000000302 -0.000000108
   37       1          0.000000002 0.000000006 0.000000002
   38       1       -0.000000402 0.000000134 -0.000000058
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000000424 RMS    0.000000126

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
NTrRot= -1 NTRed= 221 NAtoms= 38 NSkip= 113 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in C:\G09W\l103.exe at Wed May 13 15:54:06 2015.
Job cpu time:  0 days  0 hours 48 minutes 42.0 seconds.
结构已经优化完了，频率也计算完了，到这里就出错了，求指教

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