 RESP-X1 - RESP input generated by PyRED version APR-2014
 &cntrl
  ioutopt=1, iqopt=1, nmep=14, ihfree=1, irstrnt=1, qwt=0.0005
 &end
  1.0
 Hematin_Monomer npdb=1 nconf=1 norient=1 nmep=1/14
    0   77          Column not used by RESP (Added by R.E.D. for information)
   26    0                         1
    6    0                         2
    6    0                         3
    6    0                         4
    1    0                         5
    1    0                         6
    1    0                         7
    6    3                         8
    6    0                         9
    1    0                        10
    1    0                        11
    1    0                        12
    6    2                        13
    6    0                        14
    1    0                        15
    6    2                        16
    6    3                        17
    6    0                        18
    1    0                        19
    1    0                        20
    1    0                        21
    6    3                        22
    6    0                        23
    1    0                        24
    1    0                        25
    1    0                        26
    6    2                        27
    6   14                        28
    1   15                        29
    6    2                        30
    6    3                        31
    6    0                        32
    1    0                        33
    1    0                        34
    1    0                        35
    6    3                        36
    6    0                        37
    1    0                        38
    1    0                        39
    1    0                        40
    6    2                        41
    6   14                        42
    1   15                        43
    6    2                        44
    6    3                        45
    6    0                        46
    1    0                        47
    1    0                        48
    1    0                        49
    6    3                        50
    6    0                        51
    1    0                        52
    1    0                        53
    1    0                        54
    6    2                        55
    6   14                        56
    1   15                        57
    7    0                        58
    7   58                        59
    7   58                        60
    7   58                        61
    6    0                        62
    8    0                        63
    8    0                        64
    6    0                        65
    1    0                        66
    1    0                        67
    6    0                        68
    1    0                        69
    1    0                        70
    6    0                        71
    1    0                        72
    1    0                        73
    6    0                        74
    1    0                        75
    1    0                        76
    1    0                        77

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

  1.0
 Hematin_Monomer_FE3 npdb=2 nconf=1 norient=1 nmep=3/14
    0   77          Column not used by RESP (Added by R.E.D. for information)
   26    0                         1
    6    0                         2
    6    0                         3
    6    0                         4
    1    0                         5
    1    0                         6
    1    0                         7
    6    3                         8
    6    0                         9
    1    0                        10
    1    0                        11
    1    0                        12
    6    2                        13
    6    0                        14
    1    0                        15
    6    2                        16
    6    3                        17
    6    0                        18
    1    0                        19
    1    0                        20
    1    0                        21
    6    3                        22
    6    0                        23
    1    0                        24
    1    0                        25
    1    0                        26
    6    2                        27
    6   14                        28
    1   15                        29
    6    2                        30
    6    3                        31
    6    0                        32
    1    0                        33
    1    0                        34
    1    0                        35
    6    3                        36
    6    0                        37
    1    0                        38
    1    0                        39
    1    0                        40
    6    2                        41
    6   14                        42
    1   15                        43
    6    2                        44
    6    3                        45
    6    0                        46
    1    0                        47
    1    0                        48
    1    0                        49
    6    3                        50
    6    0                        51
    1    0                        52
    1    0                        53
    1    0                        54
    6    2                        55
    6   14                        56
    1   15                        57
    7    0                        58
    7   58                        59
    7   58                        60
    7   58                        61
    6    0                        62
    8    0                        63
    8   63                        64
    6    0                        65
    1    0                        66
    1    0                        67
    6    0                        68
    1    0                        69
    1    0                        70
    6    0                        71
    1    0                        72
    1    0                        73
    6    0                        74
    1    0                        75
    1    0                        76
    1    0                        77

  1.0
 Hematin_Monomer_FE3 npdb=2 nconf=1 norient=2 nmep=4/14
    0   77
   26    0                         1
    6    0                         2
    6    0                         3
    6    0                         4
    1    0                         5
    1    0                         6
    1    0                         7
    6    3                         8
    6    0                         9
    1    0                        10
    1    0                        11
    1    0                        12
    6    2                        13
    6    0                        14
    1    0                        15
    6    2                        16
    6    3                        17
    6    0                        18
    1    0                        19
    1    0                        20
    1    0                        21
    6    3                        22
    6    0                        23
    1    0                        24
    1    0                        25
    1    0                        26
    6    2                        27
    6   14                        28
    1   15                        29
    6    2                        30
    6    3                        31
    6    0                        32
    1    0                        33
    1    0                        34
    1    0                        35
    6    3                        36
    6    0                        37
    1    0                        38
    1    0                        39
    1    0                        40
    6    2                        41
    6   14                        42
    1   15                        43
    6    2                        44
    6    3                        45
    6    0                        46
    1    0                        47
    1    0                        48
    1    0                        49
    6    3                        50
    6    0                        51
    1    0                        52
    1    0                        53
    1    0                        54
    6    2                        55
    6   14                        56
    1   15                        57
    7    0                        58
    7   58                        59
    7   58                        60
    7   58                        61
    6    0                        62
    8    0                        63
    8   63                        64
    6    0                        65
    1    0                        66
    1    0                        67
    6    0                        68
    1    0                        69
    1    0                        70
    6    0                        71
    1    0                        72
    1    0                        73
    6    0                        74
    1    0                        75
    1    0                        76
    1    0                        77

  1.0
 Ethane npdb=3 nconf=1 norient=1 nmep=5/14
    0    8          Column not used by RESP (Added by R.E.D. for information)
    6    0                         1
    1    0                         2
    1    0                         3
    1    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    1    0                         8

  1.0
 Ethane npdb=3 nconf=1 norient=2 nmep=6/14
    0    8
    6    0                         1
    1    0                         2
    1    0                         3
    1    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    1    0                         8

  1.0
 Propene npdb=4 nconf=1 norient=1 nmep=7/14
    0    9          Column not used by RESP (Added by R.E.D. for information)
    6    0                         1
    1    0                         2
    1    2                         3
    6    0                         4
    1    0                         5
    6    0                         6
    1    0                         7
    1    0                         8
    1    0                         9

  1.0
 Propene npdb=4 nconf=1 norient=2 nmep=8/14
    0    9
    6    0                         1
    1    0                         2
    1    2                         3
    6    0                         4
    1    0                         5
    6    0                         6
    1    0                         7
    1    0                         8
    1    0                         9

  1.0
 Pentanoic_Acid npdb=5 nconf=1 norient=1 nmep=9/14
    0   17          Column not used by RESP (Added by R.E.D. for information)
    8    0                         1
    1    0                         2
    6    0                         3
    8    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    6    0                         8
    1    0                         9
    1    0                        10
    6    0                        11
    1    0                        12
    1    0                        13
    6    0                        14
    1    0                        15
    1    0                        16
    1    0                        17

  1.0
 Pentanoic_Acid npdb=5 nconf=1 norient=2 nmep=10/14
    0   17
    8    0                         1
    1    0                         2
    6    0                         3
    8    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    6    0                         8
    1    0                         9
    1    0                        10
    6    0                        11
    1    0                        12
    1    0                        13
    6    0                        14
    1    0                        15
    1    0                        16
    1    0                        17

  1.0
 Pentanoate npdb=6 nconf=1 norient=1 nmep=11/14
   -1   16          Column not used by RESP (Added by R.E.D. for information)
    6    0                         1
    8    0                         2
    8    2                         3
    6    0                         4
    1    0                         5
    1    0                         6
    6    0                         7
    1    0                         8
    1    0                         9
    6    0                        10
    1    0                        11
    1    0                        12
    6    0                        13
    1    0                        14
    1    0                        15
    1    0                        16

  1.0
 Pentanoate npdb=6 nconf=1 norient=2 nmep=12/14
   -1   16
    6    0                         1
    8    0                         2
    8    2                         3
    6    0                         4
    1    0                         5
    1    0                         6
    6    0                         7
    1    0                         8
    1    0                         9
    6    0                        10
    1    0                        11
    1    0                        12
    6    0                        13
    1    0                        14
    1    0                        15
    1    0                        16

  1.0
 Pentane npdb=7 nconf=1 norient=1 nmep=13/14
    0   17          Column not used by RESP (Added by R.E.D. for information)
    6    0                         1
    1    0                         2
    1    0                         3
    1    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    6    0                         8
    1    0                         9
    1    0                        10
    6    0                        11
    1    0                        12
    1    0                        13
    6    0                        14
    1    0                        15
    1    0                        16
    1    0                        17

  1.0
 Pentane npdb=7 nconf=1 norient=2 nmep=14/14
    0   17
    6    0                         1
    1    0                         2
    1    0                         3
    1    0                         4
    6    0                         5
    1    0                         6
    1    0                         7
    6    0                         8
    1    0                         9
    1    0                        10
    6    0                        11
    1    0                        12
    1    0                        13
    6    0                        14
    1    0                        15
    1    0                        16
    1    0                        17
                    Intra and/or inter-molecular charge restraints for atom or group of atoms
   39   0.000000
    1    4    1    5    1    6    1    7    1    9    1   10    1   11    1   12
    1   18    1   19    1   20    1   21    1   23    1   24    1   25    1   26
    1   32    1   33    1   34    1   35    1   37    1   38    1   39    1   40
    1   46    1   47    1   48    1   49    1   51    1   52    1   53    1   54
    1   71    1   72    1   73    1   74    1   75    1   76    1   77
    1   3.000000
    3    1
   39   0.000000
    3    4    3    5    3    6    3    7    3    9    3   10    3   11    3   12
    3   18    3   19    3   20    3   21    3   23    3   24    3   25    3   26
    3   32    3   33    3   34    3   35    3   37    3   38    3   39    3   40
    3   46    3   47    3   48    3   49    3   51    3   52    3   53    3   54
    3   71    3   72    3   73    3   74    3   75    3   76    3   77
    4   0.000000
    5    5    5    6    5    7    5    8
    4   0.000000
    7    6    7    7    7    8    7    9
    7   0.000000
    9   11    9   12    9   13    9   14    9   15    9   16    9   17
    7   0.000000
   11   10   11   11   11   12   11   13   11   14   11   15   11   16
    7   0.000000
   13   11   13   12   13   13   13   14   13   15   13   16   13   17
                    Inter-'mep' charge equivalencing (i.e. for different orientations, conformations or molecules)
    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    7    2    7
    2
    1    9    2    9
    2
    1   10    2   10
    2
    1   11    2   11
    2
    1   12    2   12
    2
    1   14    2   14
    2
    1   15    2   15
    2
    1   18    2   18
    2
    1   19    2   19
    2
    1   20    2   20
    2
    1   21    2   21
    2
    1   23    2   23
    2
    1   24    2   24
    2
    1   25    2   25
    2
    1   26    2   26
    2
    1   32    2   32
    2
    1   33    2   33
    2
    1   34    2   34
    2
    1   35    2   35
    2
    1   37    2   37
    2
    1   38    2   38
    2
    1   39    2   39
    2
    1   40    2   40
    2
    1   46    2   46
    2
    1   47    2   47
    2
    1   48    2   48
    2
    1   49    2   49
    2
    1   51    2   51
    2
    1   52    2   52
    2
    1   53    2   53
    2
    1   54    2   54
    2
    1   58    2   58
    2
    1   62    2   62
    2
    1   63    2   63
    2
    1   64    2   64
    2
    1   65    2   65
    2
    1   66    2   66
    2
    1   67    2   67
    2
    1   68    2   68
    2
    1   69    2   69
    2
    1   70    2   70
    2
    1   71    2   71
    2
    1   72    2   72
    2
    1   73    2   73
    2
    1   74    2   74
    2
    1   75    2   75
    2
    1   76    2   76
    2
    1   77    2   77
    2
    3    1    4    1
    2
    3    2    4    2
    2
    3    3    4    3
    2
    3    4    4    4
    2
    3    5    4    5
    2
    3    6    4    6
    2
    3    7    4    7
    2
    3    9    4    9
    2
    3   10    4   10
    2
    3   11    4   11
    2
    3   12    4   12
    2
    3   14    4   14
    2
    3   15    4   15
    2
    3   18    4   18
    2
    3   19    4   19
    2
    3   20    4   20
    2
    3   21    4   21
    2
    3   23    4   23
    2
    3   24    4   24
    2
    3   25    4   25
    2
    3   26    4   26
    2
    3   32    4   32
    2
    3   33    4   33
    2
    3   34    4   34
    2
    3   35    4   35
    2
    3   37    4   37
    2
    3   38    4   38
    2
    3   39    4   39
    2
    3   40    4   40
    2
    3   46    4   46
    2
    3   47    4   47
    2
    3   48    4   48
    2
    3   49    4   49
    2
    3   51    4   51
    2
    3   52    4   52
    2
    3   53    4   53
    2
    3   54    4   54
    2
    3   58    4   58
    2
    3   62    4   62
    2
    3   63    4   63
    2
    3   65    4   65
    2
    3   66    4   66
    2
    3   67    4   67
    2
    3   68    4   68
    2
    3   69    4   69
    2
    3   70    4   70
    2
    3   71    4   71
    2
    3   72    4   72
    2
    3   73    4   73
    2
    3   74    4   74
    2
    3   75    4   75
    2
    3   76    4   76
    2
    3   77    4   77
    2
    5    1    6    1
    2
    5    2    6    2
    2
    5    3    6    3
    2
    5    4    6    4
    2
    5    5    6    5
    2
    5    6    6    6
    2
    5    7    6    7
    2
    5    8    6    8
    2
    7    1    8    1
    2
    7    2    8    2
    2
    7    4    8    4
    2
    7    5    8    5
    2
    7    6    8    6
    2
    7    7    8    7
    2
    7    8    8    8
    2
    7    9    8    9
    2
    9    1   10    1
    2
    9    2   10    2
    2
    9    3   10    3
    2
    9    4   10    4
    2
    9    5   10    5
    2
    9    6   10    6
    2
    9    7   10    7
    2
    9    8   10    8
    2
    9    9   10    9
    2
    9   10   10   10
    2
    9   11   10   11
    2
    9   12   10   12
    2
    9   13   10   13
    2
    9   14   10   14
    2
    9   15   10   15
    2
    9   16   10   16
    2
    9   17   10   17
    2
   11    1   12    1
    2
   11    2   12    2
    2
   11    4   12    4
    2
   11    5   12    5
    2
   11    6   12    6
    2
   11    7   12    7
    2
   11    8   12    8
    2
   11    9   12    9
    2
   11   10   12   10
    2
   11   11   12   11
    2
   11   12   12   12
    2
   11   13   12   13
    2
   11   14   12   14
    2
   11   15   12   15
    2
   11   16   12   16
    2
   13    1   14    1
    2
   13    2   14    2
    2
   13    3   14    3
    2
   13    4   14    4
    2
   13    5   14    5
    2
   13    6   14    6
    2
   13    7   14    7
    2
   13    8   14    8
    2
   13    9   14    9
    2
   13   10   14   10
    2
   13   11   14   11
    2
   13   12   14   12
    2
   13   13   14   13
    2
   13   14   14   14
    2
   13   15   14   15
    2
   13   16   14   16
    2
   13   17   14   17


