vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 19 
  23:25:04 
 
 
  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 
    
   
   
           0.37543306       0.47289647       0.48370277 
           0.43657787       0.51725162       0.53496487 
           0.35160586       0.36744153       0.50994327 
           0.58747150       0.46534394       0.50672064 
           0.29607318       0.54225354       0.51175952 
           0.37601862       0.32107480       0.58528673 
           0.38556680       0.46721077       0.35889082 
           0.57055659       0.39849253       0.52159095 
           0.59877576       0.46735794       0.43412321 
           0.63150935       0.47764977       0.55056782 
           0.25321881       0.51013248       0.47963205 
           0.28981396       0.54389722       0.58458861 
           0.30477772       0.60991089       0.48558771 
           0.38167357       0.24902464       0.56565151 
           0.42602365       0.34709430       0.60891767 
           0.34013918       0.32495477       0.64103234 
           0.39064293       0.53563757       0.33374466 
           0.43108213       0.42927583       0.34521580 
           0.34196696       0.43382516       0.32950920 
           0.56543787       0.53092953       0.52167455 
   
  
  
           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 
   
  
  
          0.37543306       0.47289647       0.48370277 
          0.43657787       0.51725162       0.53496487 
          0.35160586       0.36744153       0.50994327 
          0.58747150       0.46534394       0.50672064 
          0.29607318       0.54225354       0.51175952 
          0.37601862       0.32107480       0.58528673 
          0.38556680       0.46721077       0.35889082 
          0.57055659       0.39849253       0.52159095 
          0.59877576       0.46735794       0.43412321 
          0.63150935       0.47764977       0.55056782 
          0.25321881       0.51013248       0.47963205 
          0.28981396       0.54389722       0.58458861 
          0.30477772       0.60991089       0.48558771 
          0.38167357       0.24902464       0.56565151 
          0.42602365       0.34709430       0.60891767 
          0.34013918       0.32495477       0.64103234 
          0.39064293       0.53563757       0.33374466 
          0.43108213       0.42927583       0.34521580 
          0.34196696       0.43382516       0.32950920 
          0.56543787       0.53092953       0.52167455 
  
  
     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 
  
 
 
  
       1.06    1.14
       2.10    2.18
   
          1.68550828 
       2364.18817666 
      -3598.06126696 
        127.33329283 
       1243.05329558 
      -1231.45038952 
         -0.01512713 
       -255.98912094 
       1718.32325843 
        369.06762723 
        369.08275436 
        369.07266960 
   
  
  
       1.13    1.13
       1.13    1.13
   
         71.82231676 
         71.87040568 
         71.83834640 
   
  
  
       0.98    1.00
       0.98    1.00
   
        -92.36186573 
        -92.32324086 
        -92.34899077 
   
  
  
       0.80    0.82
       0.80    0.82
   
       -114.55853543 
       -114.50324218 
       -114.54010435 
   
  
  
       0.78    0.81
       1.05    1.09
   
       -115.13390267 
       -115.07855011 
       -115.11545182 
   
  
  
       0.75    0.78
       2.60    2.65
   
       -105.23134986 
       -105.19253688 
       -105.21841220 
   
  
  
       0.72    0.75
       2.60    2.64
   
       -103.80068744 
       -103.74426848 
       -103.78188112 
   
  
  
       0.74    0.76
       2.45    2.47
   
       -102.85231141 
       -102.80533938 
       -102.83665407 
   
  
  
       0.73    0.74
       2.48    2.50
   
       -102.51570204 
       -102.48316316 
       -102.50485575 
   
  
  
       0.75    0.76
       2.52    2.54
   
       -102.47420340 
       -102.44290654 
       -102.46377111 
   
  
  
       0.55    0.60
       2.34    2.40
   
       -102.45531547 
       -102.42386033 
       -102.44483042 
   
  
  
       0.54    0.57
       2.22    2.25
   
       -102.44191238 
       -102.41010048 
       -102.43130841 
   
  
  
       0.64    0.65
       2.45    2.51
   
       -102.44234244 
       -102.40459994 
       -102.42976161 
   
  
  
       0.76    0.79
       2.61    2.65
   
       -102.44265205 
       -102.40953085 
       -102.43161165 
   
  
  
       0.81    0.83
       2.75    2.79
   
       -102.44507526 
       -102.41158117 
       -102.43391056 
   
  
  
       0.81    0.88
       3.15    3.24
   
       -102.45227251 
       -102.41918040 
       -102.44124181 
   
  
  
       0.74    0.80
       2.99    3.06
   
       -102.45980489 
       -102.42635415 
       -102.44865464 
   
  
  
       0.88    0.94
       3.13    3.22
   
       -102.46170923 
       -102.42826529 
       -102.45056125 
   
  
  
       0.73    0.80
       2.61    2.69
   
       -102.46533774 
       -102.43196365 
       -102.45421304 
   
  
  
       0.67    0.77
       2.65    2.82
   
       -102.46678516 
       -102.43349519 
       -102.45568851 
   
  
  
       0.72    0.82
       2.62    2.73
   
       -102.46855895 
       -102.43508210 
       -102.45740000 
   
  
  
       0.71    0.74
       2.53    2.59
   
       -102.46928769 
       -102.43576319 
       -102.45811286 
   
  
  
       0.64    0.72
       2.57    2.66
   
       -102.47082223 
       -102.43739845 
       -102.45968097 
   
  
  
       0.77    0.84
       2.55    2.63
   
       -102.47216705 
       -102.43872350 
       -102.46101920 
   
  
  
       0.78    0.83
       2.39    2.47
   
       -102.47400090 
       -102.44054821 
       -102.46285001 
   
  
  
       0.42    0.43
       1.70    1.72
   
       -264.24819589 
       -264.21994618 
       -264.23877932 
   
  
  
       0.34    0.35
       1.98    2.00
   
       -101.14777987 
       -101.11472557 
       -101.13676177 
   
  
  
       0.43    0.48
       1.86    1.91
   
      -1235.58518671 
      -1235.55770797 
      -1235.57602713 
   
  
  
       0.37    0.38
       1.59    1.61
   
     -14172.95513072 
     -14172.87695494 
     -14172.92907213 
   
  
  
       0.22    0.22
       0.88    0.89
   
      -2354.51220632 
      -2354.46501167 
      -2354.49647477 
   
  
  
       0.22    0.22
       0.90    0.91
   
      -3599.66725719 
      -3599.61272411 
      -3599.64907949 
   
  
  
       0.36    0.36
       1.07    1.07
   
     -11083.26782185 
     -11083.21209299 
     -11083.24924556 
   
  
  
       0.35    0.35
       1.11    1.11
   
     -18679.97948802 
     -18679.92311636 
     -18679.96069746 
   
  
  
       0.29    0.29
       0.99    0.99
   
     -30556.14543561 
     -30556.08901665 
     -30556.12662929 
   
  
  
       0.22    0.22
       0.95    0.95
   
    **************** 
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