 ESP-X1 project. RESP input generated by R.E.D.
 &cntrl
  ioutopt=1, iqopt=1, nmol=16, ihfree=1, irstrnt=1, qwt= 0.0000 
 &end 
  1.0
 2-ethyl-6-methylphenol 
    0   22          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    6    0                      2
    6    0                      3
    1    0                      4
    6    0                      5
    1    0                      6
    6    3                      7
    1    4                      8
    6    2                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1   13                     14
    6    0                     15
    1    0                     16
    1    0                     17
    1    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    1    0                     22

  1.0
 2-ethyl-6-methylphenol 
    0   22
    6    0                      1
    6    0                      2
    6    0                      3
    1    0                      4
    6    0                      5
    1    0                      6
    6    3                      7
    1    4                      8
    6    2                      9
    8    0                     10
    1    0                     11
    6    0                     12
    1    0                     13
    1   13                     14
    6    0                     15
    1    0                     16
    1    0                     17
    1    0                     18
    6    0                     19
    1    0                     20
    1    0                     21
    1    0                     22

  1.0
 2-methoxyethanol 
    0   13          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    8    0                     12
    1    0                     13

  1.0
 2-methoxyethanol 
    0   13
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    8    0                     12
    1    0                     13

  1.0
 2-methoxyethanol 
    0   13
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    8    0                     12
    1    0                     13

  1.0
 2-methoxyethanol 
    0   13
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    8    0                     12
    1    0                     13

  1.0
 N-(2-methoxyethyl)acetamide 
    0   19          Column not used by RESP (Added by R.E.D. for information)
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    7    0                     12
    1    0                     13
    6    0                     14
    8    0                     15
    6    0                     16
    1    0                     17
    1    0                     18
    1    0                     19

  1.0
 N-(2-methoxyethyl)acetamide 
    0   19
    6    0                      1
    1    0                      2
    1    0                      3
    1    0                      4
    8    0                      5
    6    0                      6
    1    0                      7
    1    7                      8
    6    0                      9
    1    0                     10
    1   10                     11
    7    0                     12
    1    0                     13
    6    0                     14
    8    0                     15
    6    0                     16
    1    0                     17
    1    0                     18
    1    0                     19

  1.0
 FeIII_ICL670-AmideDerivative_IonicBoundComplex
   -1   91          Column not used by RESP (Added by R.E.D. for information)
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    6   31                     34
    1   32                     35
    6   29                     36
    1   30                     37
    6    0                     38
    8    0                     39
    7    0                     40
    1    0                     41
    6    0                     42
    1    0                     43
    1    0                     44
    1    0                     45
    7    1                     46
    7    2                     47
    6    3                     48
    7    4                     49
    6    5                     50
    6    6                     51
    6    7                     52
    8    8                     53
    6    9                     54
    1   10                     55
    6   11                     56
    1   12                     57
    6   13                     58
    1   14                     59
    6   15                     60
    1   16                     61
    6   17                     62
    6   18                     63
    8   19                     64
    6   20                     65
    1   21                     66
    6   22                     67
    1   23                     68
    6   24                     69
    1   25                     70
    6   26                     71
    1   27                     72
    6   28                     73
    6   29                     74
    1   30                     75
    6   31                     76
    1   32                     77
    6   33                     78
    6   31                     79
    1   32                     80
    6   29                     81
    1   30                     82
    6   38                     83
    8   39                     84
    7    0                     85
    1    0                     86
    6    0                     87
    1    0                     88
    1    0                     89
    1    0                     90
   26    0                     91

  1.0
 FeIII_ICL670-AmideDerivative_IonicBoundComplex
   -1   91
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    6   31                     34
    1   32                     35
    6   29                     36
    1   30                     37
    6    0                     38
    8    0                     39
    7    0                     40
    1    0                     41
    6    0                     42
    1    0                     43
    1    0                     44
    1    0                     45
    7    1                     46
    7    2                     47
    6    3                     48
    7    4                     49
    6    5                     50
    6    6                     51
    6    7                     52
    8    8                     53
    6    9                     54
    1   10                     55
    6   11                     56
    1   12                     57
    6   13                     58
    1   14                     59
    6   15                     60
    1   16                     61
    6   17                     62
    6   18                     63
    8   19                     64
    6   20                     65
    1   21                     66
    6   22                     67
    1   23                     68
    6   24                     69
    1   25                     70
    6   26                     71
    1   27                     72
    6   28                     73
    6   29                     74
    1   30                     75
    6   31                     76
    1   32                     77
    6   33                     78
    6   31                     79
    1   32                     80
    6   29                     81
    1   30                     82
    6   38                     83
    8   39                     84
    7    0                     85
    1    0                     86
    6    0                     87
    1    0                     88
    1    0                     89
    1    0                     90
   26    0                     91

  1.0
 FeIII_ICL670-AmideDerivative_CovalBoundComplex
   -1   91          Column not used by RESP (Added by R.E.D. for information)
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    6   31                     34
    1   32                     35
    6   29                     36
    1   30                     37
    6    0                     38
    8    0                     39
    7    0                     40
    1    0                     41
    6    0                     42
    1    0                     43
    1    0                     44
    1    0                     45
    7    1                     46
    7    2                     47
    6    3                     48
    7    4                     49
    6    5                     50
    6    6                     51
    6    7                     52
    8    8                     53
    6    9                     54
    1   10                     55
    6   11                     56
    1   12                     57
    6   13                     58
    1   14                     59
    6   15                     60
    1   16                     61
    6   17                     62
    6   18                     63
    8   19                     64
    6   20                     65
    1   21                     66
    6   22                     67
    1   23                     68
    6   24                     69
    1   25                     70
    6   26                     71
    1   27                     72
    6   28                     73
    6   29                     74
    1   30                     75
    6   31                     76
    1   32                     77
    6   33                     78
    6   31                     79
    1   32                     80
    6   29                     81
    1   30                     82
    6   38                     83
    8   39                     84
    7    0                     85
    1    0                     86
    6    0                     87
    1    0                     88
    1    0                     89
    1    0                     90
   26    0                     91

  1.0
 FeIII_ICL670-AmideDerivative_CovalBoundComplex
   -1   91
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    6   31                     34
    1   32                     35
    6   29                     36
    1   30                     37
    6    0                     38
    8    0                     39
    7    0                     40
    1    0                     41
    6    0                     42
    1    0                     43
    1    0                     44
    1    0                     45
    7    1                     46
    7    2                     47
    6    3                     48
    7    4                     49
    6    5                     50
    6    6                     51
    6    7                     52
    8    8                     53
    6    9                     54
    1   10                     55
    6   11                     56
    1   12                     57
    6   13                     58
    1   14                     59
    6   15                     60
    1   16                     61
    6   17                     62
    6   18                     63
    8   19                     64
    6   20                     65
    1   21                     66
    6   22                     67
    1   23                     68
    6   24                     69
    1   25                     70
    6   26                     71
    1   27                     72
    6   28                     73
    6   29                     74
    1   30                     75
    6   31                     76
    1   32                     77
    6   33                     78
    6   31                     79
    1   32                     80
    6   29                     81
    1   30                     82
    6   38                     83
    8   39                     84
    7    0                     85
    1    0                     86
    6    0                     87
    1    0                     88
    1    0                     89
    1    0                     90
   26    0                     91

  1.0
 FeIII_ICL670-Derivative_CovalBoundComplex
   -1   77          Column not used by RESP (Added by R.E.D. for information)
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    6   31                     35
    1   32                     36
    6   29                     37
    1   30                     38
    7    1                     39
    7    2                     40
    6    3                     41
    7    4                     42
    6    5                     43
    6    6                     44
    6    7                     45
    8    8                     46
    6    9                     47
    1   10                     48
    6   11                     49
    1   12                     50
    6   13                     51
    1   14                     52
    6   15                     53
    1   16                     54
    6   17                     55
    6   18                     56
    8   19                     57
    6   20                     58
    1   21                     59
    6   22                     60
    1   23                     61
    6   24                     62
    1   25                     63
    6   26                     64
    1   27                     65
    6   28                     66
    6   29                     67
    1   30                     68
    6   31                     69
    1   32                     70
    6   33                     71
    1   34                     72
    6   31                     73
    1   32                     74
    6   29                     75
    1   30                     76
   26    0                     77

  1.0
 FeIII_ICL670-Derivative_CovalBoundComplex
   -1   77
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    6   31                     35
    1   32                     36
    6   29                     37
    1   30                     38
    7    1                     39
    7    2                     40
    6    3                     41
    7    4                     42
    6    5                     43
    6    6                     44
    6    7                     45
    8    8                     46
    6    9                     47
    1   10                     48
    6   11                     49
    1   12                     50
    6   13                     51
    1   14                     52
    6   15                     53
    1   16                     54
    6   17                     55
    6   18                     56
    8   19                     57
    6   20                     58
    1   21                     59
    6   22                     60
    1   23                     61
    6   24                     62
    1   25                     63
    6   26                     64
    1   27                     65
    6   28                     66
    6   29                     67
    1   30                     68
    6   31                     69
    1   32                     70
    6   33                     71
    1   34                     72
    6   31                     73
    1   32                     74
    6   29                     75
    1   30                     76
   26    0                     77

  1.0
 FeIII_ICL670-Derivative_IonicBoundComplex
   -1   77          Column not used by RESP (Added by R.E.D. for information)
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    6   31                     35
    1   32                     36
    6   29                     37
    1   30                     38
    7    1                     39
    7    2                     40
    6    3                     41
    7    4                     42
    6    5                     43
    6    6                     44
    6    7                     45
    8    8                     46
    6    9                     47
    1   10                     48
    6   11                     49
    1   12                     50
    6   13                     51
    1   14                     52
    6   15                     53
    1   16                     54
    6   17                     55
    6   18                     56
    8   19                     57
    6   20                     58
    1   21                     59
    6   22                     60
    1   23                     61
    6   24                     62
    1   25                     63
    6   26                     64
    1   27                     65
    6   28                     66
    6   29                     67
    1   30                     68
    6   31                     69
    1   32                     70
    6   33                     71
    1   34                     72
    6   31                     73
    1   32                     74
    6   29                     75
    1   30                     76
   26    0                     77

  1.0
 FeIII_ICL670-Derivative_IonicBoundComplex
   -1   77
    7    0                      1
    7    0                      2
    6    0                      3
    7    0                      4
    6    0                      5
    6    0                      6
    6    0                      7
    8    0                      8
    6    0                      9
    1    0                     10
    6    0                     11
    1    0                     12
    6    0                     13
    1    0                     14
    6    0                     15
    1    0                     16
    6    0                     17
    6    0                     18
    8    0                     19
    6    0                     20
    1    0                     21
    6    0                     22
    1    0                     23
    6    0                     24
    1    0                     25
    6    0                     26
    1    0                     27
    6    0                     28
    6    0                     29
    1    0                     30
    6    0                     31
    1    0                     32
    6    0                     33
    1    0                     34
    6   31                     35
    1   32                     36
    6   29                     37
    1   30                     38
    7    1                     39
    7    2                     40
    6    3                     41
    7    4                     42
    6    5                     43
    6    6                     44
    6    7                     45
    8    8                     46
    6    9                     47
    1   10                     48
    6   11                     49
    1   12                     50
    6   13                     51
    1   14                     52
    6   15                     53
    1   16                     54
    6   17                     55
    6   18                     56
    8   19                     57
    6   20                     58
    1   21                     59
    6   22                     60
    1   23                     61
    6   24                     62
    1   25                     63
    6   26                     64
    1   27                     65
    6   28                     66
    6   29                     67
    1   30                     68
    6   31                     69
    1   32                     70
    6   33                     71
    1   34                     72
    6   31                     73
    1   32                     74
    6   29                     75
    1   30                     76
   26    0                     77
                    Intra and/or inter-molecular charge constraints for atom or group of atoms
    8  0.000000
    1   15    1   16    1   17    1   18    1   19    1   20    1   21    1   22
    6  0.000000
    7   14    7   15    7   16    7   17    7   18    7   19
    1  3.000000
    9   91
    6  0.000000
    9   40    9   41    9   42    9   43    9   44    9   45
    6  0.000000
    9   85    9   86    9   87    9   88    9   89    9   90
    6  0.000000
   11   40   11   41   11   42   11   43   11   44   11   45
    6  0.000000
   11   85   11   86   11   87   11   88   11   89   11   90
    1  3.000000
   15   77
    6  0.000000
    1   10    1   11    3    1    3    2    3    3    3    4
    6  0.000000
    3   12    3   13    7    1    7    2    7    3    7    4
                    Inter-'molecular' charge equivalencing (i. e. for different orientations or conformations)
    2
    1    1    2    1
    2
    1    2    2    2
    2
    1    3    2    3
    2
    1    4    2    4
    2
    1    5    2    5
    2
    1    6    2    6
    2
    1   10    2   10
    2
    1   11    2   11
    2
    1   12    2   12
    2
    1   13    2   13
    2
    1   15    2   15
    2
    1   16    2   16
    2
    1   17    2   17
    2
    1   18    2   18
    2
    1   19    2   19
    2
    1   20    2   20
    2
    1   21    2   21
    2
    1   22    2   22
    4
    3    1    4    1    5    1    6    1
    4
    3    2    4    2    5    2    6    2
    4
    3    3    4    3    5    3    6    3
    4
    3    4    4    4    5    4    6    4
    4
    3    5    4    5    5    5    6    5
    4
    3    6    4    6    5    6    6    6
    4
    3    7    4    7    5    7    6    7
    4
    3    9    4    9    5    9    6    9
    4
    3   10    4   10    5   10    6   10
    4
    3   12    4   12    5   12    6   12
    4
    3   13    4   13    5   13    6   13
    2
    7    1    8    1
    2
    7    2    8    2
    2
    7    3    8    3
    2
    7    4    8    4
    2
    7    5    8    5
    2
    7    6    8    6
    2
    7    7    8    7
    2
    7    9    8    9
    2
    7   10    8   10
    2
    7   12    8   12
    2
    7   13    8   13
    2
    7   14    8   14
    2
    7   15    8   15
    2
    7   16    8   16
    2
    7   17    8   17
    2
    7   18    8   18
    2
    7   19    8   19
    2
    9    1   10    1
    2
    9    2   10    2
    2
    9    3   10    3
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   11    1   12    1
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   13    1   14    1
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   15    1   16    1
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