vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  21:33:03 
 
 
  191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack  (TSS)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.38090983       0.46918111       0.46285080 
           0.45104709       0.49672957       0.51649350 
           0.35368843       0.36762110       0.49360160 
           0.57495605       0.48770517       0.55932229 
           0.31795330       0.54874281       0.50549556 
           0.36168735       0.32593630       0.57809438 
           0.37543821       0.47094911       0.33429035 
           0.46861857       0.41117687       0.55675851 
           0.53962735       0.45738307       0.51867962 
           0.62862656       0.48015220       0.54658066 
           0.27023955       0.52053220       0.48017623 
           0.32031326       0.54796831       0.57881196 
           0.32742548       0.61629117       0.47984209 
           0.36553971       0.25346047       0.56804043 
           0.40849170       0.35053084       0.61211738 
           0.31934115       0.33759290       0.62478307 
           0.36802318       0.54210428       0.31807883 
           0.41741002       0.44442387       0.29425077 
           0.32932339       0.43547414       0.31491948 
           0.56732316       0.53793654       0.60528915 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   191-->195: H radical away from DMDMOS, D
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       34
       -1
       -1
        45.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000

         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000007
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       98
       80
       80
      196
      160
      160
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
       135.00000000
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       95
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        20 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      13H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.38090983       0.46918111       0.46285080 
          0.45104709       0.49672957       0.51649350 
          0.35368843       0.36762110       0.49360160 
          0.57495605       0.48770517       0.55932229 
          0.31795330       0.54874281       0.50549556 
          0.36168735       0.32593630       0.57809438 
          0.37543821       0.47094911       0.33429035 
          0.46861857       0.41117687       0.55675851 
          0.53962735       0.45738307       0.51867962 
          0.62862656       0.48015220       0.54658066 
          0.27023955       0.52053220       0.48017623 
          0.32031326       0.54796831       0.57881196 
          0.32742548       0.61629117       0.47984209 
          0.36553971       0.25346047       0.56804043 
          0.40849170       0.35053084       0.61211738 
          0.31934115       0.33759290       0.62478307 
          0.36802318       0.54210428       0.31807883 
          0.41741002       0.44442387       0.29425077 
          0.32932339       0.43547414       0.31491948 
          0.56732316       0.53793654       0.60528915 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       0.64    0.66
       1.63    1.66
   
          1.68550828 
       2474.58148673 
      -3711.34907399 
        127.49112761 
       1243.05329558 
      -1231.45038952 
         -0.02213513 
       -252.67896592 
       1718.32325843 
        369.63411208 
        369.65624720 
        369.64149045 
   
  
  
       0.71    0.71
       0.71    0.71
   
         80.67821765 
         80.71161738 
         80.68935089 
   
  
  
       0.60    0.60
       0.60    0.60
   
        -87.57848982 
        -87.52207086 
        -87.55968350 
   
  
  
       0.59    0.59
       0.59    0.59
   
       -112.32487740 
       -112.26845844 
       -112.30607108 
   
  
  
       0.56    0.57
       0.69    0.69
   
       -112.94973233 
       -112.89331337 
       -112.93092601 
   
  
  
       0.41    0.42
       1.50    1.51
   
       -101.83861028 
       -101.78219133 
       -101.81980396 
   
  
  
       0.53    0.54
       1.59    1.60
   
       -100.46355085 
       -100.40713189 
       -100.44474453 
   
  
  
       0.44    0.45
       1.66    1.68
   
       -100.00286814 
        -99.94644919 
        -99.98406183 
   
  
  
       0.44    0.45
       1.55    1.56
   
        -99.86402163 
        -99.80760267 
        -99.84521531 
   
  
  
       0.41    0.42
       1.45    1.45
   
        -99.84608030 
        -99.78966134 
        -99.82727398 
   
  
  
       0.42    0.43
       1.44    1.45
   
        -99.83815599 
        -99.78173703 
        -99.81934967 
   
  
  
       0.36    0.37
       1.31    1.31
   
        -99.83086975 
        -99.77445079 
        -99.81206343 
   
  
  
       0.39    0.39
       1.40    1.40
   
        -99.82926386 
        -99.77284490 
        -99.81045754 
   
  
  
       0.39    0.40
       1.38    1.40
   
        -99.83635971 
        -99.77994075 
        -99.81755339 
   
  
  
       0.44    0.44
       1.51    1.52
   
        -99.84199227 
        -99.78557331 
        -99.82318595 
   
  
  
       0.42    0.44
       1.42    1.45
   
        -99.84647361 
        -99.79005466 
        -99.82766729