vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 19 
  23:37:41 
 
 
  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 
    
   
   
           0.39541107       0.46237165       0.48073852 
           0.47008695       0.48546421       0.51828477 
           0.37060938       0.35916397       0.50314097 
           0.53852197       0.45638719       0.50274271 
           0.32013826       0.53568192       0.52195260 
           0.37378158       0.31667986       0.58761224 
           0.39134888       0.46425033       0.35570424 
           0.54219697       0.38617623       0.51497892 
           0.55456462       0.47300778       0.43666856 
           0.57200439       0.49007116       0.54898317 
           0.27166732       0.51054545       0.49402944 
           0.31172465       0.53647292       0.59462634 
           0.32192379       0.60579692       0.49978687 
           0.37515171       0.24391492       0.57785490 
           0.42009884       0.33594425       0.62093549 
           0.33109897       0.33268632       0.63096233 
           0.39763448       0.53222770       0.32875275 
           0.43260220       0.42181471       0.33183048 
           0.34428479       0.43650266       0.32758275 
           0.59334921       0.63837667       0.51321843 
   
  
  
           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 
   
  
  
          0.39541107       0.46237165       0.48073852 
          0.47008695       0.48546421       0.51828477 
          0.37060938       0.35916397       0.50314097 
          0.53852197       0.45638719       0.50274271 
          0.32013826       0.53568192       0.52195260 
          0.37378158       0.31667986       0.58761224 
          0.39134888       0.46425033       0.35570424 
          0.54219697       0.38617623       0.51497892 
          0.55456462       0.47300778       0.43666856 
          0.57200439       0.49007116       0.54898317 
          0.27166732       0.51054545       0.49402944 
          0.31172465       0.53647292       0.59462634 
          0.32192379       0.60579692       0.49978687 
          0.37515171       0.24391492       0.57785490 
          0.42009884       0.33594425       0.62093549 
          0.33109897       0.33268632       0.63096233 
          0.39763448       0.53222770       0.32875275 
          0.43260220       0.42181471       0.33183048 
          0.34428479       0.43650266       0.32758275 
          0.59334921       0.63837667       0.51321843 
  
  
     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 
     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 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       0.47    0.56
       1.16    1.26
   
          1.68550828 
       2630.40958041 
      -3859.51265294 
        128.03827816 
       1243.05329558 
      -1231.45038952 
         -0.02844708 
       -259.00004512 
       1718.32325843 
        371.51838621 
        371.54683329 
        371.52786857 
   
  
  
       0.64    0.65
       0.64    0.65
   
         81.92037051 
         81.95289310 
         81.93121137 
   
  
  
       0.56    0.56
       0.56    0.56
   
        -89.59579875 
        -89.53937979 
        -89.57699243 
   
  
  
       0.60    0.61
       0.60    0.61
   
       -112.74809889 
       -112.69167994 
       -112.72929258 
   
  
  
       0.63    0.64
       0.84    0.88
   
       -113.31750552 
       -113.26108657 
       -113.29869920 
   
  
  
       0.79    0.80
       2.27    2.29
   
       -103.00751518 
       -102.95109622 
       -102.98870886 
   
  
  
       0.84    0.86
       1.64    1.66
   
       -101.47020272 
       -101.41378376 
       -101.45139640 
   
  
  
       0.77    0.78
       1.75    1.76
   
       -101.03610808 
       -100.98232696 
       -101.01818104 
   
  
  
       0.62    0.65
       2.35    2.39
   
       -100.94369223 
       -100.88706273 
       -100.92481573 
   
  
  
       0.59    0.62
       2.30    2.34
   
       -100.94838080 
       -100.91355768 
       -100.93677310 
   
  
  
       0.60    0.62
       2.47    2.51
   
       -100.92569339 
       -100.88356687 
       -100.91165122 
   
  
  
       0.51    0.52
       2.39    2.42
   
       -100.93182388 
       -100.85533554 
       -100.90632777 
   
  
  
       0.72    0.78
       2.45    2.53
   
       -100.92128934 
       -100.88996781 
       -100.91084883 
   
  
  
       0.60    0.63
       2.40    2.45
   
       -100.92167409 
       -100.88156839 
       -100.90830552 
   
  
  
       0.56    0.64
       2.47    2.59
   
       -100.92667037 
       -100.89161215 
       -100.91498430 
   
  
  
       0.65    0.69
       2.70    2.75
   
       -100.93071829 
       -100.87804159 
       -100.91315939 
   
  
  
       0.71    0.83
       2.37    2.49
   
       -100.93465982 
       -100.88252319 
       -100.91728094 
   
  
  
       0.48    0.53
       2.28    2.34
   
       -100.93911471 
       -100.88413161 
       -100.92078701 
   
  
  
       0.61    0.69
       2.20    2.30
   
       -100.94059179 
       -100.88989203 
       -100.92369187 
   
  
  
       0.65    0.72
       2.50    2.61
   
       -100.94110783 
       -100.89151225 
       -100.92457597 
   
  
  
       0.54    0.61
       2.49    2.61
   
       -100.94177623 
       -100.89282780 
       -100.92546009 
   
  
  
       0.49    0.55
       2.31    2.37
   
       -100.94218565 
       -100.89332838 
       -100.92589989 
   
  
  
       0.73    0.81
       2.63    2.72
   
       -100.94292413 
       -100.89480844 
       -100.92688556 
   
  
  
       0.55    0.57
       2.41    2.44
   
       -100.94296563 
       -100.89453441 
       -100.92682189 
   
  
  
       0.60    0.65
       2.51    2.60
   
       -100.94331956 
       -100.89427104 
       -100.92697006 
   
  
  
       0.70    0.73
       2.46    2.49
   
       -100.94357654 
       -100.89453284 
       -100.92722864 
   
  
  
       0.69    0.70
       2.53    2.55
   
      -7043.67456822 
      -7043.65432704 
      -7043.66782116 
   
  
  
       0.73    0.80
       2.31    2.39
   
     -67550.57542520 
     -67550.52311513 
     -67550.55798851 
   
  
  
       0.55    0.59
       2.34    2.43
   
     -16075.52609225 
     -16075.46967330 
     -16075.50728594 
   
  
  
       0.59    0.60
       2.20    2.22
   
     -11643.21873042 
     -11643.16231157 
     -11643.19992414 
   
  
  
       0.51    0.57
       2.01    2.07
   
     -29014.71799702 
     -29014.66157806 
     -29014.69919070 
   
  
  
       0.47    0.49
       1.66    1.69
   
    -100700.13974933 
    -100700.08333038 
    -100700.12094301 
   
  
  
       0.35    0.38
       1.51    1.54
   
    **************** 
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