vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  23:00:10 
 
 
  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 
    
   
   
           0.68519863       0.60775598       0.72879109 
           0.17964228       0.52867767       0.03292168 
           0.63749777       0.52197998       0.71659511 
           0.20103485       0.04384607       0.63999761 
           0.07347769       0.52206519       0.66193979 
           0.95786940       0.77848371       0.89276897 
           0.16289174       0.53963701       0.10769452 
           0.58513301       0.86493192       0.75245649 
           0.01872990       0.24838414       0.07086241 
           0.79668405       0.71407121       0.61798814 
           0.86290639       0.85869158       0.76640178 
           0.35487291       0.47157682       0.57936186 
           0.16969170       0.47647368       0.45962398 
           0.74235630       0.16798957       0.99214283 
           0.44305872       0.37067931       0.10156319 
           0.59025187       0.65788646       0.09995565 
           0.01015284       0.87856016       0.78074990 
           0.61232290       0.83150749       0.69343446 
           0.02445930       0.47476776       0.16344506 
           0.96097165       0.79889726       0.98410723 
           0.96995061       0.37726695       0.64142459 
           0.61848841       0.68931851       0.10165160 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
          21 
          22 
  
 
 
  
          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
       42
       -1
       -1
        57.00000000
        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      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
           0.00000006
           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
  
  
        3
        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
       122.72727273
         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  
  
 
 
        22 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    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                  
       4O      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 
   
  
  
          0.68519863       0.60775598       0.72879109 
          0.17964228       0.52867767       0.03292168 
          0.63749777       0.52197998       0.71659511 
          0.20103485       0.04384607       0.63999761 
          0.07347769       0.52206519       0.66193979 
          0.95786940       0.77848371       0.89276897 
          0.16289174       0.53963701       0.10769452 
          0.58513301       0.86493192       0.75245649 
          0.01872990       0.24838414       0.07086241 
          0.79668405       0.71407121       0.61798814 
          0.86290639       0.85869158       0.76640178 
          0.35487291       0.47157682       0.57936186 
          0.16969170       0.47647368       0.45962398 
          0.74235630       0.16798957       0.99214283 
          0.44305872       0.37067931       0.10156319 
          0.59025187       0.65788646       0.09995565 
          0.01015284       0.87856016       0.78074990 
          0.61232290       0.83150749       0.69343446 
          0.02445930       0.47476776       0.16344506 
          0.96097165       0.79889726       0.98410723 
          0.96995061       0.37726695       0.64142459 
          0.61848841       0.68931851       0.10165160 
  
 
 
  
       0.32    0.32
       1.65    1.66
   
          2.72167375 
          4.32969708 
      -2109.10546807 
        166.13666349 
       1936.15224937 
      -1928.14668463 
          0.03140139 
       -259.39087926 
       2582.84965050 
        395.57830361 
        395.54690222 
        395.56783648 
   
  
  
       0.44    0.44
       0.44    0.44
   
        103.89828800 
        103.92365115 
        103.90674239 
   
  
  
       0.59    0.59
       0.59    0.59
   
        -33.47795311 
        -33.31601488 
        -33.42397370 
   
  
  
       0.44    0.44
       0.44    0.44
   
        -62.84836212 
        -62.59827417 
        -62.76499947 
   
  
  
       0.51    0.51
       0.65    0.65
   
        -64.15335214 
        -63.90817500 
        -64.07162643 
   
  
  
       0.28    0.28
       1.60    1.61
   
       -121.61422293 
       -121.56900134 
       -121.59914907 
   
  
  
       0.30    0.30
       1.95    1.95
   
        -50.90345665 
        -50.71502037 
        -50.84064456 
   
  
  
       0.45    0.46
       2.18    2.18
   
        -55.50835330 
        -55.48521368 
        -55.50064009 
   
  
  
       0.38    0.38
       2.12    2.12
   
        -51.75042002 
        -51.69287936 
        -51.73123980 
   
  
  
       0.31    0.32
       2.06    2.06
   
        -51.95576198 
        -51.93853088 
        -51.95001828 
   
  
  
       0.28    0.28
       1.93    1.93
   
        -50.62334972 
        -50.56586177 
        -50.60418707 
   
  
  
       0.37    0.37
       2.08    2.09
   
        -50.51483766 
        -50.37105674 
        -50.46691068 
   
  
  
       0.41    0.41
       2.21    2.21
   
        -49.04501499 
        -48.97663759 
        -49.02222252 
   
  
  
       0.42    0.43
       2.20    2.20
   
        -48.91803853 
        -48.81890766 
        -48.88499491 
   
  
  
       0.46    0.47
       2.30    2.30
   
        -50.23419361 
        -50.23837431 
        -50.23558718 
   
  
  
       0.41    0.42
       2.26    2.26
   
        -48.51178659 
        -48.24199231 
        -48.42185516 
   
  
  
       0.32    0.32
       2.12    2.12
   
        -48.01361245 
        -47.68164710 
        -47.90295733 
   
  
  
       0.32    0.32
       1.86    1.86
   
        -49.92968434 
        -49.83344727 
        -49.89760532 
   
  
  
       0.23    0.24
       2.11    2.11
   
        -47.86372941 
        -47.34589873 
        -47.69111918 
   
  
  
       0.26    0.28
       2.17    2.18
   
        -47.95495685 
        -47.62191441 
        -47.84394270 
   
  
  
       0.29    0.30
       2.05    2.06
   
        -48.35388069 
        -48.25552093 
        -48.32109410 
   
  
  
       0.32    0.32
       2.05    2.05
   
        -48.50876751 
        -48.34721796 
        -48.45491766 
   
  
  
       0.42    0.43
       2.12    2.13
   
        -49.17122469 
        -49.07111853 
        -49.13785597 
   
  
  
       0.40    0.41
       2.37    2.38
   
        -48.66417912 
        -48.41216945 
        -48.58017590 
   
  
  
       0.32    0.33
       2.19    2.20
   
        -48.38181769 
        -48.03008782 
        -48.26457440 
   
  
  
       0.34    0.34
       2.17    2.17
   
        -48.51133314 
        -48.35782092 
        -48.46016240 
   
  
  
       0.29    0.30
       2.01    2.01
   
        -48.05824060 
        -47.59255391 
        -47.90301170 
   
  
  
       0.30    0.31
       2.16    2.17
   
        -48.02394650 
        -47.64189255 
        -47.89659518 
   
  
  
       0.36    0.36
       2.31    2.31
   
        -47.97798530 
        -47.54959169 
        -47.83518743 
   
  
  
       0.29    0.30
       2.11    2.12
   
        -47.97540683 
        -47.48653043 
        -47.81244803 
   
  
  
       0.30    0.30
       2.15    2.15
   
        -47.94313335 
        -47.44698423 
        -47.77775031 
   
  
  
       0.37    0.37
       2.04    2.05
   
        -47.96712378 
        -47.49116625 
        -47.80847127 
   
  
  
       0.44    0.45
       2.31    2.32
   
        -47.93756811 
        -47.39447790 
        -47.75653804