vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  20:16:30 
 
 
  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 
    
   
   
           0.38094443       0.45172786       0.44882535 
           0.45482859       0.48195963       0.51118964 
           0.35043102       0.34683902       0.47308490 
           0.61393474       0.51397899       0.60135153 
           0.31013809       0.53695477       0.49932430 
           0.35686851       0.30986193       0.56907341 
           0.36213061       0.45123127       0.32222613 
           0.45572927       0.53486602       0.58107116 
           0.56923403       0.50005571       0.63058439 
           0.61147116       0.48398955       0.53629389 
           0.26203269       0.50899799       0.47568480 
           0.31880962       0.52908173       0.56907520 
           0.32204165       0.60086978       0.47195812 
           0.36283808       0.23755909       0.55722593 
           0.40362563       0.33931732       0.60481390 
           0.31048321       0.32808404       0.60624785 
           0.36174681       0.51920942       0.29630729 
           0.39397092       0.41013439       0.28216402 
           0.31018771       0.42606037       0.31499848 
           0.64397061       0.56161650       0.63656412 
   
  
  
           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 
   
  
  
          0.38094443       0.45172786       0.44882535 
          0.45482859       0.48195963       0.51118964 
          0.35043102       0.34683902       0.47308490 
          0.61393474       0.51397899       0.60135153 
          0.31013809       0.53695477       0.49932430 
          0.35686851       0.30986193       0.56907341 
          0.36213061       0.45123127       0.32222613 
          0.45572927       0.53486602       0.58107116 
          0.56923403       0.50005571       0.63058439 
          0.61147116       0.48398955       0.53629389 
          0.26203269       0.50899799       0.47568480 
          0.31880962       0.52908173       0.56907520 
          0.32204165       0.60086978       0.47195812 
          0.36283808       0.23755909       0.55722593 
          0.40362563       0.33931732       0.60481390 
          0.31048321       0.32808404       0.60624785 
          0.36174681       0.51920942       0.29630729 
          0.39397092       0.41013439       0.28216402 
          0.31018771       0.42606037       0.31499848 
          0.64397061       0.56161650       0.63656412 
  
  
     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 
  
 
 
  
       0.40    0.52
       1.26    1.38
   
          1.68550828 
       2178.79157084 
      -3429.62574471 
        126.11817631 
       1243.05329558 
      -1231.45038952 
          0.04350767 
       -251.12430643 
       1718.32325843 
        355.81487646 
        355.77136879 
        355.80037390 
   
  
  
       0.66    0.66
       0.66    0.66
   
         74.15948690 
         74.16802236 
         74.16233205 
   
  
  
       0.53    0.53
       0.53    0.53
   
        -88.64389013 
        -88.58747117 
        -88.62508381 
   
  
  
       0.50    0.51
       0.50    0.51
   
       -112.17625801 
       -112.11983905 
       -112.15745169 
   
  
  
       0.63    0.63
       0.75    0.75
   
       -112.75736168 
       -112.70094272 
       -112.73855536 
   
  
  
       0.38    0.38
       1.36    1.37
   
       -101.66762818 
       -101.61120922 
       -101.64882186 
   
  
  
       0.51    0.52
       1.54    1.55
   
       -100.25188675 
       -100.19546779 
       -100.23308043 
   
  
  
       0.50    0.51
       1.51    1.52
   
        -99.77405657 
        -99.71763761 
        -99.75525025 
   
  
  
       0.48    0.49
       1.50    1.51
   
        -99.65334560 
        -99.59692664 
        -99.63453928 
   
  
  
       0.38    0.38
       1.40    1.41
   
        -99.63847094 
        -99.58205198 
        -99.61966462 
   
  
  
       0.34    0.34
       1.38    1.39
   
        -99.63032781 
        -99.57390885 
        -99.61152149 
   
  
  
       0.30    0.30
       1.35    1.35
   
        -99.62430030 
        -99.56788134 
        -99.60549398 
   
  
  
       0.32    0.33
       1.45    1.46
   
        -99.62840758 
        -99.57198862 
        -99.60960126 
   
  
  
       0.33    0.35
       1.41    1.43
   
        -99.63170094 
        -99.57528198 
        -99.61289462 
   
  
  
       0.40    0.40
       1.44    1.45
   
        -99.63848684 
        -99.58206788 
        -99.61968052 
   
  
  
       0.55    0.56
       1.62    1.63
   
        -99.65247812 
        -99.59605916 
        -99.63367180 
   
  
  
       0.43    0.43
       1.54    1.54
   
        -99.65240116 
        -99.59598220 
        -99.63359484 
   
  
  
       0.43    0.44
       1.55    1.56
   
        -99.65463842 
        -99.59821947 
        -99.63583211 
   
  
  
       0.40    0.40
       1.51    1.52
   
        -99.65475146 
        -99.59833250 
        -99.63594514 
   
  
  
       0.40    0.40
       1.50    1.51
   
        -99.65798198 
        -99.60156303 
        -99.63917566 
   
  
  
       0.36    0.36
       1.53    1.54
   
        -99.65810507 
        -99.60168611 
        -99.63929875 
   
  
  
       0.33    0.34
       1.47    1.48
   
        -99.66135788 
        -99.60493893 
        -99.64255157 
   
  
  
       0.33    0.33
       1.40    1.41
   
        -99.66212693 
        -99.60570798 
        -99.64332062 
   
  
  
       0.37    0.38
       1.45    1.45
   
        -99.66621412 
        -99.60979517 
        -99.64740781 
   
  
  
       0.36    0.37
       1.46    1.48
   
        -99.66630723 
        -99.60988827 
        -99.64750091 
   
  
  
       0.34    0.36
       1.41    1.43
   
       -290.57889477 
       -290.52247582 
       -290.56008845 
   
  
  
       0.26    0.26
       1.18    1.19
   
        -98.84230197 
        -98.78588301 
        -98.82349565 
   
  
  
       0.24    0.24
       1.13    1.14
   
        -99.65005063 
        -99.59363167 
        -99.63124431 
   
  
  
       0.22    0.22
       1.14    1.14
   
        -99.67968913 
        -99.62327018 
        -99.66088281 
   
  
  
       0.31    0.31
       1.24    1.24
   
        -99.68830391 
        -99.63188495 
        -99.66949759 
   
  
  
       0.33    0.33
       1.19    1.20
   
        -99.68841483 
        -99.63199587 
        -99.66960851 
   
  
  
       0.43    0.43
       1.29    1.30
   
       -456.20544570 
       -456.15543852 
       -456.18877664 
   
  
  
       0.40    0.40
       1.31    1.32
   
    -188868.62868890 
    -188868.58132444 
    -188868.61290074