vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  20:02:00 
 
 
  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 
    
   
   
           0.38101387       0.47354712       0.45400064 
           0.45354103       0.50417379       0.49620429 
           0.35059840       0.36289323       0.49005348 
           0.58163247       0.49798861       0.57646907 
           0.31592339       0.54535198       0.50199901 
           0.36069457       0.32522314       0.57344206 
           0.36996478       0.46713279       0.32688218 
           0.46277118       0.41947966       0.59927183 
           0.53314725       0.46052525       0.53182411 
           0.62194986       0.48192519       0.54390052 
           0.27349798       0.51638235       0.47969250 
           0.31857676       0.54232994       0.57278435 
           0.32278901       0.61144087       0.47826178 
           0.36392995       0.24789411       0.56589866 
           0.41543720       0.35755673       0.61302379 
           0.31464887       0.33535683       0.62030813 
           0.36494202       0.53803076       0.31110870 
           0.40916421       0.43685788       0.28561360 
           0.32201714       0.43273398       0.31788995 
           0.58825395       0.55449946       0.61499233 
   
  
  
           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 
   
  
  
          0.38101387       0.47354712       0.45400064 
          0.45354103       0.50417379       0.49620429 
          0.35059840       0.36289323       0.49005348 
          0.58163247       0.49798861       0.57646907 
          0.31592339       0.54535198       0.50199901 
          0.36069457       0.32522314       0.57344206 
          0.36996478       0.46713279       0.32688218 
          0.46277118       0.41947966       0.59927183 
          0.53314725       0.46052525       0.53182411 
          0.62194986       0.48192519       0.54390052 
          0.27349798       0.51638235       0.47969250 
          0.31857676       0.54232994       0.57278435 
          0.32278901       0.61144087       0.47826178 
          0.36392995       0.24789411       0.56589866 
          0.41543720       0.35755673       0.61302379 
          0.31464887       0.33535683       0.62030813 
          0.36494202       0.53803076       0.31110870 
          0.40916421       0.43685788       0.28561360 
          0.32201714       0.43273398       0.31788995 
          0.58825395       0.55449946       0.61499233 
  
  
     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 
  
 
 
  
       0.62    0.64
       1.63    1.66
   
          1.68550828 
       2365.36059237 
      -3609.87767335 
        126.75928226 
       1243.05329558 
      -1231.45038952 
          0.01653444 
       -251.14248389 
       1718.32325843 
        362.72792460 
        362.71139017 
        362.72241312 
   
  
  
       0.73    0.73
       0.73    0.73
   
         77.40905032 
         77.44185184 
         77.41998416 
   
  
  
       0.60    0.60
       0.60    0.60
   
        -84.66765551 
        -84.61123655 
        -84.64884919 
   
  
  
       0.62    0.63
       0.62    0.63
   
       -109.17730049 
       -109.12088153 
       -109.15849417 
   
  
  
       0.57    0.58
       0.68    0.69
   
      -8362.04593838 
      -8362.01585796 
      -8362.03591157 
   
  
  
       0.48    0.48
       1.54    1.55
   
     -11536.46839884 
     -11536.42058122 
     -11536.45245963 
   
  
  
       0.36    0.36
       1.43    1.43
   
      -3134.67382978 
      -3134.66616897 
      -3134.67127618 
   
  
  
       0.38    0.39
       1.52    1.54
   
     -12608.51195228 
     -12608.50146330 
     -12608.50845596 
   
  
  
       0.43    0.43
       1.55    1.56
   
     -94980.43290690 
     -94980.37649673 
     -94980.41410351 
   
  
  
       0.45    0.46
       1.55    1.56
   
     -67468.12819227 
     -67468.07177332 
     -67468.10938596 
   
  
  
       0.52    0.53
       1.51    1.52
   
     -79735.84492279 
     -79735.78850383 
     -79735.82611647 
   
  
  
       0.44    0.45
       1.45    1.46
   
     -55633.86181429 
     -55633.80546477 
     -55633.84303111 
   
  
  
       0.41    0.42
       1.47    1.49
   
      -2216.49936952 
      -2216.44353600 
      -2216.48075834 
   
  
  
       0.36    0.37
       1.45    1.46
   
      -5807.45562027 
      -5807.43407748 
      -5807.44843934 
   
  
  
       0.48    0.48
       1.49    1.51
   
    -239616.72282780 
    -239616.69177385 
    -239616.71247648 
   
  
  
       0.41    0.42
       1.43    1.44
   
     -26155.39977603 
     -26155.34335919 
     -26155.38097042 
   
  
  
       0.32    0.32
       1.36    1.37
   
      -1073.91703182 
      -1073.86061286 
      -1073.89822550 
   
  
  
       0.31    0.32
       1.45    1.46
   
    -138546.33398435 
    -138546.29677761 
    -138546.32158210 
   
  
  
       0.31    0.31
       1.36    1.36
   
    -553785.53984635 
    -553785.48342739 
    -553785.52104003 
   
  
  
       0.41    0.41
       1.53    1.53
   
    -147164.44745281 
    -147164.39103385 
    -147164.42864649 
   
  
  
       0.29    0.30
       1.47    1.48
   
        -61.57940332 
        -61.52298436 
        -61.56059700 
   
  
  
       0.38    0.38
       1.49    1.49
   
     -23843.22759925 
     -23843.23326501 
     -23843.22948784 
   
  
  
       0.35    0.36
       1.44    1.45
   
     -64086.79795171 
     -64086.77239011 
     -64086.78943118 
   
  
  
       0.35    0.36
       1.49    1.50
   
    -397353.98179078 
    -397353.92537182 
    -397353.96298446 
   
  
  
       0.52    0.52
       1.65    1.65
   
     -72633.12704535 
     -72633.07062644 
     -72633.10823905 
   
  
  
       0.35    0.36
       1.56    1.57
   
      -4873.16118409 
      -4873.10477197 
      -4873.14238005 
   
  
  
       0.35    0.35
       1.46    1.47
   
    -298509.97461153 
    -298509.93827006 
    -298509.96249770 
   
  
  
       0.34    0.35
       1.37    1.38
   
    -205315.86614754 
    -205315.81264778 
    -205315.84831428 
   
  
  
       0.36    0.37
       1.44    1.46
   
    -100449.44232408 
    -100449.38907430 
    -100449.42457416 
   
  
  
       0.29    0.29
       1.39    1.40
   
     -18479.18586897 
     -18479.13990069 
     -18479.17054621 
   
  
  
       0.27    0.27
       1.39    1.39
   
     -21036.68490230 
     -21036.63481855 
     -21036.66820772 
   
  
  
       0.25    0.26
       1.19    1.20
   
      -2064.69053256 
      -2064.64516270 
      -2064.67540928 
   
  
  
       0.23    0.23
       1.11    1.12
   
     -63730.12332931 
     -63730.06691035 
     -63730.10452299 
   
  
  
       0.20    0.20
       0.94    0.95
   
     -16249.69018010 
     -16249.63376115 
     -16249.67137378 
   
  
  
       0.24    0.25
       0.97    0.97
   
     -27605.64124334 
     -27605.58482438 
     -27605.62243702 
   
  
  
       0.24    0.24
       0.98    0.98
   
      -3729.45696536 
      -3729.40054640 
      -3729.43815904 
   
  
  
       0.36    0.36
       1.13    1.13
   
      -9380.10132015 
      -9380.07012464 
      -9380.09092165 
   
  
  
       0.27    0.28
       1.09    1.09
   
      -5714.07293085 
      -5714.01651369 
      -5714.05412513 
   
  
  
       0.22    0.22
       0.94    0.95
   
      -7199.33265981 
      -7199.29482263 
      -7199.32004742 
   
  
  
       0.23    0.23
       0.96    0.96
   
     -53968.33591461 
     -53968.27949566 
     -53968.31710829 
   
  
  
       0.31    0.32
       1.10    1.10
   
      -4822.50760840 
      -4822.45282102 
      -4822.48934594 
   
  
  
       0.19    0.19
       0.92    0.93
   
     -36996.21671459 
     -36996.16029576 
     -36996.19790831 
   
  
  
       0.18    0.18
       0.93    0.94
   
      -2159.48272108 
      -2159.42634347 
      -2159.46392854 
   
  
  
       0.18    0.18
       0.84    0.84
   
      -1065.52557017 
      -1065.47537105 
      -1065.50883713 
   
  
  
       0.18    0.19
       0.80    0.81
   
      -4630.52518095 
      -4630.48891520 
      -4630.51309237 
   
  
  
       0.18    0.18
       0.83    0.83
   
      -5367.18215270 
      -5367.13681716 
      -5367.16704085 
   
  
  
       0.20    0.20
       0.82    0.82
   
     -11518.58121647 
     -11518.54900625 
     -11518.57047973 
   
  
  
       0.16    0.16
       0.81    0.81
   
      -5564.00660308 
      -5563.95018423 
      -5563.98779680 
   
  
  
       0.21    0.22
       0.84    0.84
   
     -18029.32103265 
     -18029.26461370 
     -18029.30222634 
   
  
  
       0.20    0.21
       0.81    0.82
   
     -16341.28431658 
     -16341.22789762 
     -16341.26551026 
   
  
  
       0.21    0.21
       0.84    0.84
   
     -49017.61117963 
     -49017.55476067 
     -49017.59237331