vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 20 
  00:47:11 
 
 
  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 
    
   
   
           0.37454140       0.47263700       0.48432810 
           0.43412220       0.51902130       0.53757343 
           0.35178137       0.36832742       0.51116932 
           0.59622787       0.45715246       0.50567022 
           0.29626892       0.54277598       0.51133880 
           0.37666855       0.32017176       0.58589903 
           0.38573036       0.46750232       0.35857117 
           0.57685556       0.39073991       0.51925360 
           0.60683725       0.46085568       0.43414056 
           0.64153139       0.46741615       0.54558794 
           0.25353769       0.51029168       0.47898961 
           0.28983680       0.54437528       0.58387553 
           0.30444708       0.61022128       0.48554159 
           0.38203386       0.24993853       0.56655162 
           0.42519565       0.34625905       0.60820046 
           0.34091954       0.32405111       0.64160125 
           0.39081129       0.53574445       0.33313690 
           0.43122609       0.42942261       0.34372447 
           0.34212580       0.43434281       0.32893260 
           0.55985560       0.50944010       0.52336578 
   
  
  
           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 
   
  
  
          0.37454140       0.47263700       0.48432810 
          0.43412220       0.51902130       0.53757343 
          0.35178137       0.36832742       0.51116932 
          0.59622787       0.45715246       0.50567022 
          0.29626892       0.54277598       0.51133880 
          0.37666855       0.32017176       0.58589903 
          0.38573036       0.46750232       0.35857117 
          0.57685556       0.39073991       0.51925360 
          0.60683725       0.46085568       0.43414056 
          0.64153139       0.46741615       0.54558794 
          0.25353769       0.51029168       0.47898961 
          0.28983680       0.54437528       0.58387553 
          0.30444708       0.61022128       0.48554159 
          0.38203386       0.24993853       0.56655162 
          0.42519565       0.34625905       0.60820046 
          0.34091954       0.32405111       0.64160125 
          0.39081129       0.53574445       0.33313690 
          0.43122609       0.42942261       0.34372447 
          0.34212580       0.43434281       0.32893260 
          0.55985560       0.50944010       0.52336578 
  
  
     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 
  
 
 
  
       0.23    0.32
       0.78    0.87
   
          1.68550828 
       2344.47806040 
      -3575.87472167 
        127.42704123 
       1243.05329558 
      -1231.45038952 
         -0.01269333 
       -257.41731678 
       1718.32325843 
        370.21204262 
        370.22473595 
        370.21627373 
   
  
  
       0.23    0.23
       0.23    0.23
   
         74.24325260 
         74.28705870 
         74.25785463 
   
  
  
       0.19    0.19
       0.19    0.19
   
        -92.13607248 
        -92.09076843 
        -92.12097113 
   
  
  
       0.18    0.18
       0.18    0.18
   
       -115.19920293 
       -115.14520516 
       -115.18120367 
   
  
  
       0.19    0.20
       0.24    0.25
   
       -115.79956622 
       -115.74462653 
       -115.78125299 
   
  
  
       0.16    0.16
       0.66    0.66
   
       -127.45988989 
       -127.42680896 
       -127.44886292 
   
  
  
       0.17    0.18
       0.65    0.65
   
       -210.80311737 
       -210.74669842 
       -210.78431106 
   
  
  
       0.16    0.17
       0.72    0.72
   
       -108.60135191 
       -108.54493295 
       -108.58254559 
   
  
  
       0.18    0.18
       0.73    0.73
   
       -113.36330672 
       -113.32924426 
       -113.35195257 
   
  
  
       0.20    0.20
       0.74    0.75
   
       -122.69776747 
       -122.65061391 
       -122.68204961 
   
  
  
       0.20    0.20
       0.76    0.76
   
       -126.51709987 
       -126.47460820 
       -126.50293598 
   
  
  
       0.19    0.19
       0.74    0.74
   
       -123.62655782 
       -123.58376664 
       -123.61229409 
   
  
  
       0.19    0.20
       0.75    0.75
   
       -131.49533424 
       -131.45084653 
       -131.48050500 
   
  
  
       0.21    0.21
       0.76    0.77
   
       -192.89044882 
       -192.83625600 
       -192.87238454 
   
  
  
       0.18    0.18
       0.73    0.73
   
       -192.31186782 
       -192.25544886 
       -192.29306150 
   
  
  
       0.21    0.21
       0.76    0.77
   
       -218.18054947 
       -218.13254023 
       -218.16454639 
   
  
  
       0.20    0.21
       0.77    0.77
   
       -306.70943823 
       -306.65301927 
       -306.69063191 
   
  
  
       0.18    0.18
       0.72    0.73
   
       -218.98280724 
       -218.92638828 
       -218.96400092 
   
  
  
       0.19    0.19
       0.74    0.75
   
       -289.48780465 
       -289.43138682 
       -289.46899871 
   
  
  
       0.17    0.17
       0.72    0.72
   
       -190.91276975 
       -190.85638777 
       -190.89397576 
   
  
  
       0.20    0.20
       0.76    0.76
   
       -289.54725517 
       -289.49083621 
       -289.52844885 
   
  
  
       0.21    0.21
       0.78    0.78
   
       -394.72589344 
       -394.67174253 
       -394.70784314 
   
  
  
       0.18    0.18
       0.74    0.75
   
       -255.23694359 
       -255.18052464 
       -255.21813728 
   
  
  
       0.20    0.20
       0.77    0.77
   
       -325.14590337 
       -325.10054519 
       -325.13078398 
   
  
  
       0.19    0.19
       0.76    0.76
   
       -252.17136266 
       -252.11564379 
       -252.15278970 
   
  
  
       0.20    0.20
       0.76    0.77
   
       -346.96579029 
       -346.90937213 
       -346.94698424 
   
  
  
       0.18    0.18
       0.75    0.75
   
       -236.78075986 
       -236.72451818 
       -236.76201263 
   
  
  
       0.17    0.17
       0.73    0.74
   
       -175.26326977 
       -175.23061459 
       -175.25238471 
   
  
  
       0.22    0.22
       0.79    0.80
   
       -347.58796503 
       -347.53154607 
       -347.56915871 
   
  
  
       0.19    0.19
       0.77    0.77
   
       -280.78834465 
       -280.73305589 
       -280.76991506 
   
  
  
       0.20    0.21
       0.77    0.78
   
       -358.41259674 
       -358.35617779 
       -358.39379042 
   
  
  
       0.19    0.19
       0.78    0.78
   
       -328.71486161 
       -328.68148398 
       -328.70373573 
   
  
  
       0.20    0.20
       0.78    0.78
   
       -321.25950447 
       -321.20308690 
       -321.24069861 
   
  
  
       0.18    0.18
       0.77    0.77
   
       -269.50935006 
       -269.45298211 
       -269.49056075 
   
  
  
       0.20    0.20
       0.79    0.79
   
       -278.87996840 
       -278.84820337 
       -278.86938006 
   
  
  
       0.21    0.21
       0.80    0.80
   
       -345.24688160 
       -345.19531422 
       -345.22969247 
   
  
  
       0.19    0.19
       0.78    0.78
   
       -360.89411968 
       -360.83770619 
       -360.87531519 
   
  
  
       0.20    0.20
       0.79    0.80
   
       -361.39078102 
       -361.34627778 
       -361.37594661 
   
  
  
       0.19    0.19
       0.79    0.79
   
      -3815.49578453 
      -3815.43962398 
      -3815.47706435 
   
  
  
       0.17    0.17
       0.76    0.76
   
       -284.23054146 
       -284.17413257 
       -284.21173850 
   
  
  
       0.19    0.19
       0.78    0.78
   
      -6845.96861421 
      -6845.91344739 
      -6845.95022527 
   
  
  
       0.14    0.14
       0.74    0.74
   
       -164.73927220 
       -164.70512781 
       -164.72789074 
   
  
  
       0.21    0.21
       0.81    0.81
   
      -5308.38964992 
      -5308.38282715 
      -5308.38737566 
   
  
  
       0.21    0.21
       0.82    0.82
   
     -11173.24936869 
     -11173.19294973 
     -11173.23056237 
   
  
  
       0.21    0.22
       0.82    0.83
   
     -18187.75157118 
     -18187.69515222 
     -18187.73276486 
   
  
  
       0.19    0.19
       0.80    0.80
   
     -33930.93102852 
     -33930.87460956 
     -33930.91222220 
   
  
  
       0.19    0.19
       0.81    0.81
   
     -83802.85340407 
     -83802.79698511 
     -83802.83459775