vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 20 
  23:28:05 
 
 
  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 
    
   
   
           0.36557164       0.49612377       0.49929369 
           0.35728008       0.56659958       0.41605929 
           0.44391846       0.49601213       0.52427774 
           0.33923094       0.39597978       0.47386754 
           0.31961843       0.52370576       0.58521584 
           0.29425789       0.58153214       0.37512555 
           0.49870566       0.45787062       0.56985686 
           0.35633978       0.34780787       0.39603972 
           0.31068474       0.60835882       0.62428999 
           0.27701538       0.52324287       0.33745127 
           0.25486843       0.59822684       0.42334965 
           0.29952348       0.63715395       0.32894515 
           0.49325534       0.38636071       0.58936220 
           0.54251250       0.46461275       0.52367836 
           0.50978643       0.49505407       0.63269714 
           0.32571962       0.28748240       0.39672732 
           0.34540255       0.38565822       0.33512303 
           0.40937491       0.32910329       0.39519292 
           0.35406235       0.62785928       0.66462264 
           0.30143709       0.66075874       0.57470598 
           0.26687046       0.60251923       0.66736203 
           0.64931615       0.62219048       0.52998948 
   
  
  
           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
       40
       -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
  
  
        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
       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 
   
  
  
          0.36557164       0.49612377       0.49929369 
          0.35728008       0.56659958       0.41605929 
          0.44391846       0.49601213       0.52427774 
          0.33923094       0.39597978       0.47386754 
          0.31961843       0.52370576       0.58521584 
          0.29425789       0.58153214       0.37512555 
          0.49870566       0.45787062       0.56985686 
          0.35633978       0.34780787       0.39603972 
          0.31068474       0.60835882       0.62428999 
          0.27701538       0.52324287       0.33745127 
          0.25486843       0.59822684       0.42334965 
          0.29952348       0.63715395       0.32894515 
          0.49325534       0.38636071       0.58936220 
          0.54251250       0.46461275       0.52367836 
          0.50978643       0.49505407       0.63269714 
          0.32571962       0.28748240       0.39672732 
          0.34540255       0.38565822       0.33512303 
          0.40937491       0.32910329       0.39519292 
          0.35406235       0.62785928       0.66462264 
          0.30143709       0.66075874       0.57470598 
          0.26687046       0.60251923       0.66736203 
          0.64931615       0.62219048       0.52998948 
  
 
 
  
       0.53    0.68
       1.27    1.42
   
          2.72167375 
       3976.68176246 
      -5907.87115135 
        184.35952325 
       1936.15224937 
      -1928.14668463 
          0.01532169 
       -457.94868421 
       2582.84965050 
        388.81366081 
        388.79833913 
        388.80855358 
   
  
  
       0.76    0.81
       0.77    0.81
   
         68.51629636 
         68.52485051 
         68.51914775 
   
  
  
       0.63    0.66
       0.63    0.66
   
        -94.74546674 
        -94.68905533 
        -94.72666294 
   
  
  
       0.81    0.82
       0.81    0.82
   
       -126.81864244 
       -126.76222349 
       -126.79983612 
   
  
  
       0.93    0.97
       1.03    1.07
   
       -127.74864952 
       -127.69223056 
       -127.72984320 
   
  
  
="total">    2.50    2.52
   
       -117.73962469 
       -117.68320574 
       -117.72081837 
   
  
  
       0.89    0.91
       2.33    2.36
   
       -116.12682313 
       -116.07040417 
       -116.10801681 
   
  
  
       0.63    0.67
       2.13    2.17
   
       -115.71651658 
       -115.66019919 
       -115.69774412 
   
  
  
       0.91    0.94
       2.85    2.90
   
       -115.63420724 
       -115.60319189 
       -115.62386879 
   
  
  
       0.84    0.89
       3.01    3.07
   
       -115.66664922 
       -115.59987696 
       -115.64439180 
   
  
  
       0.87    0.96
       3.05    3.27
   
       -115.59049403 
       -115.53284746 
       -115.57127851 
   
  
  
       0.71    0.79
       3.06    3.15
   
       -115.60292619 
       -115.56527285 
       -115.59037508 
   
  
  
       0.77    0.80
       2.88    2.92
   
       -115.60460375 
       -115.55108327 
       -115.58676359 
   
  
  
       0.66    0.75
       2.67    2.79
   
       -115.60574078 
       -115.55365196 
       -115.58837784 
   
  
  
       0.70    0.75
       2.57    2.64
   
       -115.61518538 
       -115.57935692 
       -115.60324256 
   
  
  
       0.95    1.04
       2.96    3.06
   
       -115.61729691 
       -115.57881376 
       -115.60446919 
   
  
  
       0.69    0.75
       2.74    2.81
   
       -115.62198257 
       -115.57938394 
       -115.60778303 
   
  
  
       0.73    0.78
       2.35    2.40
   
       -115.62476890 
       -115.57895822 
       -115.60949867 
   
  
  
87268 
   
  
  
       0.71    0.80
       2.84    2.95
   
       -115.62969632 
       -115.58374768 
       -115.61438010 
   
  
  
       0.67    0.75
       2.65    2.73
   
       -115.63011225 
       -115.58371229 
       -115.61464559 
   
  
  
       0.53    0.59
       2.67    2.76
   
       -115.63034597 
       -115.58441319 
       -115.61503505 
   
  
  
       0.61    0.66
       2.81    2.90
   
       -115.63050904 
       -115.58453432 
       -115.61518413 
   
  
  
       0.68    0.75
       2.98    3.10
   
       -115.63055263 
       -115.58466810 
       -115.61525779 
   
  
  
       0.64    0.69
       2.88    2.94
   
       -115.63059253 
       -115.58464439 
       -115.61527649 
   
  
  
       0.71    0.78
       2.96    3.04
   
       -115.63061517 
       -115.58463904 
       -115.61528979 
   
  
  
       0.76    0.87
       2.38    2.49
   
          2.72167375 
       3976.68176246 
      -6160.55869983 
        197.05952036 
       5263.38827729 
      -5257.23154057 
         -0.04595111 
       -720.49531759 
       2582.84965050 
       -115.63062475 
       -115.58467364 
       -115.61530771