Example: DRF: hyperpolarizability H2O in water¶
Download DIMQM_DRF_Hyperpol.run
#!/bin/sh
# == Expert option ==
# This example demonstrates how to use DRF. Here, the hyperpolarizability is
# calculated of a water molecule surrounded by an environment of 127 water
# molecules. See also: C.R. Jacob, J. Neugebauer, L. Jensen and L. Visscher,
# Comparison of frozen-density embedding and discrete reaction field solvent
# models for molecular properties, Physical Chemistry Chemical Physics 8, 2349
# (2006)
$ADFBIN/adf <<eor
title DRF-TEST H2O in H2O
Basis
H DZ/H
O DZ/O
END
Symmetry NOSYM
Units
LENGTH Bohr
End
Atoms
O 0.000000 0.000000 0.000000
H -1.430143 0.000000 1.107393
H 1.430143 0.000000 1.107393
End
DIMQM
DRF
End
Response
ALLCOMPONENTS
HYPERPOL 0.0428
DYNAHYP
HARTREE
End
EXTERNALS
O 4 water 2, -0.6690, -11.380487, -11.810553, -4.515226, 9.3005, 3.0236
H 5 water 2, 0.3345, -13.104751, -11.837669, -3.969549, 0.0690, 1.5118
H 6 water 2, 0.3345, -10.510898, -12.853311, -3.320199, 0.0690, 1.5118
ANAL 2
O 7 water 3, -0.6690, -1.116350, 9.119186, -3.230948, 9.3005, 3.0236
H 8 water 3, 0.3345, -2.822714, 9.717033, -3.180632, 0.0690, 1.5118
H 9 water 3, 0.3345, -0.123788, 10.538199, -2.708607, 0.0690, 1.5118
ANAL 2
O 10 water 4, -0.6690, 4.469332, -0.503788, 2.210877, 9.3005, 3.0236
H 11 water 4, 0.3345, 4.273576, -2.085090, 3.066884, 0.0690, 1.5118
H 12 water 4, 0.3345, 5.919073, -0.737018, 1.154734, 0.0690, 1.5118
ANAL 2
O 13 water 5, -0.6690, -16.969012, -3.658353, -10.785713, 9.3005, 3.0236
H 14 water 5, 0.3345, -15.708232, -4.239969, -9.626485, 0.0690, 1.5118
H 15 water 5, 0.3345, -16.478125, -4.360815, -12.378556, 0.0690, 1.5118
ANAL 2
O 16 water 6, -0.6690, -10.765608, -4.163577, 0.518032, 9.3005, 3.0236
H 17 water 6, 0.3345, -9.161172, -3.986233, -0.298000, 0.0690, 1.5118
H 18 water 6, 0.3345, -11.974840, -3.796367, -0.775995, 0.0690, 1.5118
ANAL 2
O 19 water 7, -0.6690, -6.554233, -9.202975, -11.231254, 9.3005, 3.0236
H 20 water 7, 0.3345, -8.153024, -9.653544, -10.515361, 0.0690, 1.5118
H 21 water 7, 0.3345, -6.907173, -7.749987, -12.249022, 0.0690, 1.5118
ANAL 2
O 22 water 8, -0.6690, -14.167136, -6.558132, -6.629574, 9.3005, 3.0236
H 23 water 8, 0.3345, -13.746902, -8.312028, -6.766757, 0.0690, 1.5118
H 24 water 8, 0.3345, -15.432950, -6.495396, -5.339056, 0.0690, 1.5118
ANAL 2
O 25 water 9, -0.6690, -1.012338, -6.537375, -20.632283, 9.3005, 3.0236
H 26 water 9, 0.3345, 0.513580, -7.016738, -19.787667, 0.0690, 1.5118
H 27 water 9, 0.3345, -2.258461, -6.487220, -19.322220, 0.0690, 1.5118
ANAL 2
O 28 water 10, -0.6690, -7.973723, 4.333816, 8.858697, 9.3005, 3.0236
H 29 water 10, 0.3345, -7.392103, 2.717044, 9.423808, 0.0690, 1.5118
H 30 water 10, 0.3345, -7.341328, 4.477715, 7.170208, 0.0690, 1.5118
ANAL 2
O 31 water 11, -0.6690, 1.687680, -11.293163, -2.876367, 9.3005, 3.0236
H 32 water 11, 0.3345, 1.520005, -11.659989, -4.639568, 0.0690, 1.5118
H 33 water 11, 0.3345, 0.925637, -9.664781, -2.678161, 0.0690, 1.5118
ANAL 2
O 34 water 12, -0.6690, 1.091846, -1.698117, -18.817171, 9.3005, 3.0236
H 35 water 12, 0.3345, 2.072156, -2.343260, -20.193538, 0.0690, 1.5118
H 36 water 12, 0.3345, 0.133995, -3.119042, -18.238305, 0.0690, 1.5118
ANAL 2
O 37 water 13, -0.6690, -13.852587, -1.513172, -3.428477, 9.3005, 3.0236
H 38 water 13, 0.3345, -13.345615, -1.909476, -5.118903, 0.0690, 1.5118
H 39 water 13, 0.3345, -15.318863, -2.533452, -3.144529, 0.0690, 1.5118
ANAL 2
O 40 water 14, -0.6690, 5.289604, -6.812668, -13.105858, 9.3005, 3.0236
H 41 water 14, 0.3345, 7.017101, -6.621783, -12.604888, 0.0690, 1.5118
H 42 water 14, 0.3345, 4.346729, -5.977914, -11.807486, 0.0690, 1.5118
ANAL 2
O 43 water 15, -0.6690, -11.474072, -10.907083, -9.440850, 9.3005, 3.0236
H 44 water 15, 0.3345, -11.216111, -12.454419, -10.341325, 0.0690, 1.5118
H 45 water 15, 0.3345, -11.176336, -11.335948, -7.709073, 0.0690, 1.5118
ANAL 2
O 46 water 16, -0.6690, -1.645921, -11.435233, 1.480980, 9.3005, 3.0236
H 47 water 16, 0.3345, -0.305580, -10.473636, 0.739091, 0.0690, 1.5118
H 48 water 16, 0.3345, -1.729933, -12.940677, 0.481912, 0.0690, 1.5118
ANAL 2
O 49 water 17, -0.6690, -7.324684, -5.018181, 4.387749, 9.3005, 3.0236
H 50 water 17, 0.3345, -8.818380, -4.730290, 3.409170, 0.0690, 1.5118
H 51 water 17, 0.3345, -7.759277, -6.389120, 5.484697, 0.0690, 1.5118
ANAL 2
O 52 water 18, -0.6690, 5.208797, -6.838506, 3.691461, 9.3005, 3.0236
H 53 water 18, 0.3345, 5.265791, -6.685119, 1.890123, 0.0690, 1.5118
H 54 water 18, 0.3345, 6.391615, -5.607197, 4.288436, 0.0690, 1.5118
ANAL 2
O 55 water 19, -0.6690, -1.248954, -6.977509, -2.931094, 9.3005, 3.0236
H 56 water 19, 0.3345, -2.378326, -6.595799, -1.570804, 0.0690, 1.5118
H 57 water 19, 0.3345, -0.212883, -5.503084, -3.086746, 0.0690, 1.5118
ANAL 2
O 58 water 20, -0.6690, 6.737491, -0.260656, -6.588501, 9.3005, 3.0236
H 59 water 20, 0.3345, 6.563018, -2.046802, -6.813946, 0.0690, 1.5118
H 60 water 20, 0.3345, 8.299253, 0.148272, -7.404135, 0.0690, 1.5118
ANAL 2
O 61 water 21, -0.6690, 5.306243, -5.543095, -6.435993, 9.3005, 3.0236
H 62 water 21, 0.3345, 3.812804, -6.090721, -7.296990, 0.0690, 1.5118
H 63 water 21, 0.3345, 6.651877, -6.435286, -7.251376, 0.0690, 1.5118
ANAL 2
O 64 water 22, -0.6690, -5.722143, -7.593764, -5.609892, 9.3005, 3.0236
H 65 water 22, 0.3345, -5.637663, -7.499595, -7.414221, 0.0690, 1.5118
H 66 water 22, 0.3345, -3.997335, -7.514255, -5.071065, 0.0690, 1.5118
ANAL 2
O 67 water 23, -0.6690, -4.964121, 4.323349, -3.258997, 9.3005, 3.0236
H 68 water 23, 0.3345, -6.269204, 5.559515, -3.058293, 0.0690, 1.5118
H 69 water 23, 0.3345, -3.431147, 5.226326, -2.933032, 0.0690, 1.5118
ANAL 2
O 70 water 24, -0.6690, -10.942326, 0.554379, -13.182449, 9.3005, 3.0236
H 71 water 24, 0.3345, -9.993653, 2.083340, -13.366497, 0.0690, 1.5118
H 72 water 24, 0.3345, -12.257976, 0.686468, -14.416629, 0.0690, 1.5118
ANAL 2
O 73 water 25, -0.6690, -9.296367, 5.399236, -12.624634, 9.3005, 3.0236
H 74 water 25, 0.3345, -7.787156, 5.399699, -11.627669, 0.0690, 1.5118
H 75 water 25, 0.3345, -8.713646, 5.570736, -14.328345, 0.0690, 1.5118
ANAL 2
O 76 water 26, -0.6690, 2.976413, -12.445061, 3.626050, 9.3005, 3.0236
H 77 water 26, 0.3345, 3.661100, -10.770913, 3.633078, 0.0690, 1.5118
H 78 water 26, 0.3345, 1.221500, -12.214985, 3.253348, 0.0690, 1.5118
ANAL 2
O 79 water 27, -0.6690, -7.520338, -2.709606, -16.431855, 9.3005, 3.0236
H 80 water 27, 0.3345, -8.541446, -2.016576, -15.109472, 0.0690, 1.5118
H 81 water 27, 0.3345, -8.126205, -1.911131, -17.937498, 0.0690, 1.5118
ANAL 2
O 82 water 28, -0.6690, -1.697017, -2.043822, -8.206757, 9.3005, 3.0236
H 83 water 28, 0.3345, -1.169364, -0.432668, -8.837101, 0.0690, 1.5118
H 84 water 28, 0.3345, -0.636624, -2.337803, -6.771228, 0.0690, 1.5118
ANAL 2
O 85 water 29, -0.6690, 5.301322, -9.560473, 8.452236, 9.3005, 3.0236
H 86 water 29, 0.3345, 5.273862, -8.617629, 6.908897, 0.0690, 1.5118
H 87 water 29, 0.3345, 4.550177, -8.455441, 9.671362, 0.0690, 1.5118
ANAL 2
O 88 water 30, -0.6690, 5.994893, -5.843987, -1.278668, 9.3005, 3.0236
H 89 water 30, 0.3345, 6.104998, -5.948818, -3.081028, 0.0690, 1.5118
H 90 water 30, 0.3345, 7.022997, -4.420634, -0.844246, 0.0690, 1.5118
ANAL 2
O 91 water 31, -0.6690, -8.499334, 6.307303, 1.262069, 9.3005, 3.0236
H 92 water 31, 0.3345, -9.264138, 5.216349, 0.038766, 0.0690, 1.5118
H 93 water 31, 0.3345, -9.841332, 6.720278, 2.402299, 0.0690, 1.5118
ANAL 2
O 94 water 32, -0.6690, 1.422658, 7.151005, -6.702457, 9.3005, 3.0236
H 95 water 32, 0.3345, 0.491242, 7.745308, -5.270378, 0.0690, 1.5118
H 96 water 32, 0.3345, 2.872442, 6.334862, -5.992754, 0.0690, 1.5118
ANAL 2
O 97 water 33, -0.6690, 1.165723, -15.863273, -8.030117, 9.3005, 3.0236
H 98 water 33, 0.3345, -0.439800, -16.566460, -8.476689, 0.0690, 1.5118
H 99 water 33, 0.3345, 1.270225, -14.330699, -8.985052, 0.0690, 1.5118
ANAL 2
O 100 water 34, -0.6690, -1.891948, -10.635521, -8.584698, 9.3005, 3.0236
H 101 water 34, 0.3345, -2.788166, -10.717520, -10.153685, 0.0690, 1.5118
H 102 water 34, 0.3345, -2.907812, -11.590566, -7.432521, 0.0690, 1.5118
ANAL 2
O 103 water 35, -0.6690, 1.303221, -6.546667, -9.290668, 9.3005, 3.0236
H 104 water 35, 0.3345, 0.041455, -7.803822, -8.975883, 0.0690, 1.5118
H 105 water 35, 0.3345, 0.439977, -4.972924, -9.067678, 0.0690, 1.5118
ANAL 2
O 106 water 36, -0.6690, -4.108004, -6.593872, -16.433977, 9.3005, 3.0236
H 107 water 36, 0.3345, -4.900893, -8.114132, -17.009917, 0.0690, 1.5118
H 108 water 36, 0.3345, -5.447969, -5.380617, -16.369719, 0.0690, 1.5118
ANAL 2
O 109 water 37, -0.6690, -5.920829, -3.031071, -2.510728, 9.3005, 3.0236
H 110 water 37, 0.3345, -5.780713, -4.560882, -3.465525, 0.0690, 1.5118
H 111 water 37, 0.3345, -6.212678, -1.747904, -3.751669, 0.0690, 1.5118
ANAL 2
O 112 water 38, -0.6690, -5.199834, -12.826876, -4.968785, 9.3005, 3.0236
H 113 water 38, 0.3345, -6.704708, -13.433270, -5.768313, 0.0690, 1.5118
H 114 water 38, 0.3345, -5.429559, -11.035446, -4.870676, 0.0690, 1.5118
ANAL 2
O 115 water 39, -0.6690, -4.897867, 5.501788, -16.517711, 9.3005, 3.0236
H 116 water 39, 0.3345, -4.966750, 7.305873, -16.407434, 0.0690, 1.5118
H 117 water 39, 0.3345, -3.227614, 5.077983, -15.967922, 0.0690, 1.5118
ANAL 2
O 118 water 40, -0.6690, -17.578987, -4.993467, -2.976815, 9.3005, 3.0236
H 119 water 40, 0.3345, -18.763866, -3.841943, -2.240856, 0.0690, 1.5118
H 120 water 40, 0.3345, -17.398660, -6.306125, -1.745551, 0.0690, 1.5118
ANAL 2
O 121 water 41, -0.6690, -3.507768, -17.323802, -10.104425, 9.3005, 3.0236
H 122 water 41, 0.3345, -4.401937, -18.633093, -10.974965, 0.0690, 1.5118
H 123 water 41, 0.3345, -4.539528, -16.949546, -8.666718, 0.0690, 1.5118
ANAL 2
O 124 water 42, -0.6690, -10.819116, -4.666408, -11.144871, 9.3005, 3.0236
H 125 water 42, 0.3345, -11.621853, -4.882965, -9.538536, 0.0690, 1.5118
H 126 water 42, 0.3345, -10.609162, -2.877355, -11.308636, 0.0690, 1.5118
ANAL 2
O 127 water 43, -0.6690, -6.392055, 0.017935, -6.732485, 9.3005, 3.0236
H 128 water 43, 0.3345, -5.821252, 1.226255, -5.513570, 0.0690, 1.5118
H 129 water 43, 0.3345, -4.874890, -0.728009, -7.375421, 0.0690, 1.5118
ANAL 2
O 130 water 44, -0.6690, -11.305055, 0.463797, -8.250657, 9.3005, 3.0236
H 131 water 44, 0.3345, -9.642283, 0.806741, -7.626864, 0.0690, 1.5118
H 132 water 44, 0.3345, -11.198987, 0.791088, -10.026387, 0.0690, 1.5118
ANAL 2
O 133 water 45, -0.6690, 9.003924, 1.260468, -13.978052, 9.3005, 3.0236
H 134 water 45, 0.3345, 8.872949, 1.029479, -12.188880, 0.0690, 1.5118
H 135 water 45, 0.3345, 7.294259, 1.453381, -14.536071, 0.0690, 1.5118
ANAL 2
O 136 water 46, -0.6690, 1.143175, -2.768263, -3.930866, 9.3005, 3.0236
H 137 water 46, 0.3345, 2.949715, -2.781021, -3.842132, 0.0690, 1.5118
H 138 water 46, 0.3345, 0.628519, -1.739393, -2.535107, 0.0690, 1.5118
ANAL 2
O 139 water 47, -0.6690, -5.215466, -0.716794, 1.975589, 9.3005, 3.0236
H 140 water 47, 0.3345, -5.881937, -1.357549, 0.420961, 0.0690, 1.5118
H 141 water 47, 0.3345, -5.825955, -1.861526, 3.235942, 0.0690, 1.5118
ANAL 2
O 142 water 48, -0.6690, -5.420316, 3.662969, 4.478819, 9.3005, 3.0236
H 143 water 48, 0.3345, -6.477348, 4.753717, 3.496694, 0.0690, 1.5118
H 144 water 48, 0.3345, -5.283884, 2.154320, 3.490405, 0.0690, 1.5118
ANAL 2
O 145 water 49, -0.6690, -10.890417, 3.434227, -2.589015, 9.3005, 3.0236
H 146 water 49, 0.3345, -11.048285, 1.963503, -3.630028, 0.0690, 1.5118
H 147 water 49, 0.3345, -12.483490, 3.562647, -1.742125, 0.0690, 1.5118
ANAL 2
O 148 water 50, -0.6690, -5.775320, 11.853646, -3.101847, 9.3005, 3.0236
H 149 water 50, 0.3345, -7.420979, 11.268969, -2.631135, 0.0690, 1.5118
H 150 water 50, 0.3345, -5.594961, 13.436458, -2.245210, 0.0690, 1.5118
ANAL 2
O 151 water 51, -0.6690, 4.649786, 3.675426, -3.783517, 9.3005, 3.0236
H 152 water 51, 0.3345, 5.304648, 2.161368, -4.525414, 0.0690, 1.5118
H 153 water 51, 0.3345, 3.400165, 3.100381, -2.609039, 0.0690, 1.5118
ANAL 2
O 154 water 52, -0.6690, -1.567977, 3.410131, -9.464615, 9.3005, 3.0236
H 155 water 52, 0.3345, -0.626480, 4.692294, -8.603645, 0.0690, 1.5118
H 156 water 52, 0.3345, -1.229747, 3.700148, -11.217631, 0.0690, 1.5118
ANAL 2
O 157 water 53, -0.6690, -5.851145, 5.947899, -8.752976, 9.3005, 3.0236
H 158 water 53, 0.3345, -4.364358, 4.937402, -8.952909, 0.0690, 1.5118
H 159 water 53, 0.3345, -5.233572, 7.643902, -8.635725, 0.0690, 1.5118
ANAL 2
O 160 water 54, -0.6690, -5.554133, -7.923600, 0.255548, 9.3005, 3.0236
H 161 water 54, 0.3345, -4.383280, -9.288428, 0.450222, 0.0690, 1.5118
H 162 water 54, 0.3345, -6.017691, -7.479959, 1.946682, 0.0690, 1.5118
ANAL 2
O 163 water 55, -0.6690, -10.801479, 4.924607, -18.428256, 9.3005, 3.0236
H 164 water 55, 0.3345, -9.467718, 4.114442, -19.342785, 0.0690, 1.5118
H 165 water 55, 0.3345, -12.082844, 3.656850, -18.278358, 0.0690, 1.5118
ANAL 2
O 166 water 56, -0.6690, 11.847656, 6.046520, -5.603357, 9.3005, 3.0236
H 167 water 56, 0.3345, 12.238226, 7.542824, -4.665201, 0.0690, 1.5118
H 168 water 56, 0.3345, 10.145160, 6.293766, -6.161903, 0.0690, 1.5118
ANAL 2
O 169 water 57, -0.6690, 1.386876, -3.561002, 5.147103, 9.3005, 3.0236
H 170 water 57, 0.3345, 2.355857, -2.845566, 6.496472, 0.0690, 1.5118
H 171 water 57, 0.3345, 2.259957, -5.087063, 4.722297, 0.0690, 1.5118
ANAL 2
O 172 water 58, -0.6690, 9.401772, -2.164511, 0.065934, 9.3005, 3.0236
H 173 water 58, 0.3345, 9.991920, -0.603348, -0.631289, 0.0690, 1.5118
H 174 water 58, 0.3345, 10.908511, -3.099725, 0.421947, 0.0690, 1.5118
ANAL 2
O 175 water 59, -0.6690, -3.306352, -3.510754, 7.521433, 9.3005, 3.0236
H 176 water 59, 0.3345, -1.821460, -3.757765, 6.518621, 0.0690, 1.5118
H 177 water 59, 0.3345, -4.649769, -4.184209, 6.514819, 0.0690, 1.5118
ANAL 2
O 178 water 60, -0.6690, -3.837669, 11.000091, -8.559487, 9.3005, 3.0236
H 179 water 60, 0.3345, -3.743740, 10.833060, -6.760909, 0.0690, 1.5118
H 180 water 60, 0.3345, -4.874401, 12.458215, -8.825308, 0.0690, 1.5118
ANAL 2
O 181 water 61, -0.6690, -8.922772, 7.515155, -5.130050, 9.3005, 3.0236
H 182 water 61, 0.3345, -7.642400, 6.796299, -6.186239, 0.0690, 1.5118
H 183 water 61, 0.3345, -9.987497, 6.119150, -4.695181, 0.0690, 1.5118
ANAL 2
O 184 water 62, -0.6690, -0.328799, 4.856437, -14.284939, 9.3005, 3.0236
H 185 water 62, 0.3345, -0.201220, 6.618155, -13.895514, 0.0690, 1.5118
H 186 water 62, 0.3345, 1.105603, 4.519559, -15.334049, 0.0690, 1.5118
ANAL 2
O 187 water 63, -0.6690, -2.881192, -21.161439, -13.737737, 9.3005, 3.0236
H 188 water 63, 0.3345, -1.096491, -20.881552, -13.827486, 0.0690, 1.5118
H 189 water 63, 0.3345, -3.127890, -22.768721, -14.529801, 0.0690, 1.5118
ANAL 2
O 190 water 64, -0.6690, 4.084301, -17.323502, 4.721371, 9.3005, 3.0236
H 191 water 64, 0.3345, 4.024132, -15.518282, 4.625783, 0.0690, 1.5118
H 192 water 64, 0.3345, 2.369338, -17.818891, 5.013135, 0.0690, 1.5118
ANAL 2
O 193 water 65, -0.6690, -12.718566, 7.205589, 4.460795, 9.3005, 3.0236
H 194 water 65, 0.3345, -14.459989, 7.694159, 4.479550, 0.0690, 1.5118
H 195 water 65, 0.3345, -11.909758, 8.368880, 5.585148, 0.0690, 1.5118
ANAL 2
O 196 water 66, -0.6690, 3.646309, -5.777295, 11.936169, 9.3005, 3.0236
H 197 water 66, 0.3345, 4.697693, -5.280701, 13.321640, 0.0690, 1.5118
H 198 water 66, 0.3345, 1.980185, -5.852160, 12.636193, 0.0690, 1.5118
ANAL 2
O 199 water 67, -0.6690, -11.582902, -8.009770, -14.717441, 9.3005, 3.0236
H 200 water 67, 0.3345, -11.154529, -6.961775, -13.306825, 0.0690, 1.5118
H 201 water 67, 0.3345, -13.310153, -7.607196, -15.072626, 0.0690, 1.5118
ANAL 2
O 202 water 68, -0.6690, -22.691319, -4.602067, -11.338511, 9.3005, 3.0236
H 203 water 68, 0.3345, -22.222724, -6.122637, -12.198701, 0.0690, 1.5118
H 204 water 68, 0.3345, -21.135438, -3.704687, -11.125091, 0.0690, 1.5118
ANAL 2
O 205 water 69, -0.6690, 5.964801, 4.513703, 3.703328, 9.3005, 3.0236
H 206 water 69, 0.3345, 5.242911, 3.066205, 2.893841, 0.0690, 1.5118
H 207 water 69, 0.3345, 4.736133, 5.001999, 4.937650, 0.0690, 1.5118
ANAL 2
O 208 water 70, -0.6690, 4.568726, 15.366721, -5.272902, 9.3005, 3.0236
H 209 water 70, 0.3345, 6.232090, 14.724940, -5.577753, 0.0690, 1.5118
H 210 water 70, 0.3345, 4.568866, 17.006209, -6.036869, 0.0690, 1.5118
ANAL 2
O 211 water 71, -0.6690, -19.420245, 0.101012, -13.928108, 9.3005, 3.0236
H 212 water 71, 0.3345, -18.314060, -1.071686, -13.107914, 0.0690, 1.5118
H 213 water 71, 0.3345, -20.713215, 0.433363, -12.707702, 0.0690, 1.5118
ANAL 2
O 214 water 72, -0.6690, 4.028370, -8.180716, -24.036693, 9.3005, 3.0236
H 215 water 72, 0.3345, 5.655124, -8.965858, -24.130737, 0.0690, 1.5118
H 216 water 72, 0.3345, 3.080187, -9.236487, -22.915137, 0.0690, 1.5118
ANAL 2
O 217 water 73, -0.6690, -16.598416, -12.079831, -3.027250, 9.3005, 3.0236
H 218 water 73, 0.3345, -16.867921, -10.478502, -2.230557, 0.0690, 1.5118
H 219 water 73, 0.3345, -17.759278, -12.096633, -4.414217, 0.0690, 1.5118
ANAL 2
O 220 water 74, -0.6690, -7.269666, 11.013178, -13.834325, 9.3005, 3.0236
H 221 water 74, 0.3345, -8.505335, 11.789167, -12.765401, 0.0690, 1.5118
H 222 water 74, 0.3345, -5.999215, 12.281945, -14.052989, 0.0690, 1.5118
ANAL 2
O 223 water 75, -0.6690, 14.926078, 0.729892, -0.880692, 9.3005, 3.0236
H 224 water 75, 0.3345, 14.684685, 0.444233, 0.888976, 0.0690, 1.5118
H 225 water 75, 0.3345, 13.432620, 1.604653, -1.406003, 0.0690, 1.5118
ANAL 2
O 226 water 76, -0.6690, -10.249930, -15.511937, -12.567035, 9.3005, 3.0236
H 227 water 76, 0.3345, -10.815694, -16.802051, -11.432530, 0.0690, 1.5118
H 228 water 76, 0.3345, -8.811191, -16.233589, -13.392144, 0.0690, 1.5118
ANAL 2
O 229 water 77, -0.6690, 6.153774, -6.810349, -18.378764, 9.3005, 3.0236
H 230 water 77, 0.3345, 5.668826, -7.601313, -16.826090, 0.0690, 1.5118
H 231 water 77, 0.3345, 7.802386, -6.142324, -18.051050, 0.0690, 1.5118
ANAL 2
O 232 water 78, -0.6690, 3.767930, -11.873194, -12.000036, 9.3005, 3.0236
H 233 water 78, 0.3345, 5.530162, -12.150411, -12.298786, 0.0690, 1.5118
H 234 water 78, 0.3345, 3.520665, -10.115524, -12.347997, 0.0690, 1.5118
ANAL 2
O 235 water 79, -0.6690, 4.238655, 2.169696, -16.376549, 9.3005, 3.0236
H 236 water 79, 0.3345, 3.035922, 0.926926, -16.906254, 0.0690, 1.5118
H 237 water 79, 0.3345, 5.028595, 2.717314, -17.908763, 0.0690, 1.5118
ANAL 2
O 238 water 80, -0.6690, -14.682710, 0.723814, -16.713445, 9.3005, 3.0236
H 239 water 80, 0.3345, -15.146156, -0.558170, -17.902276, 0.0690, 1.5118
H 240 water 80, 0.3345, -16.240335, 1.191933, -15.922092, 0.0690, 1.5118
ANAL 2
O 241 water 81, -0.6690, -8.561719, -1.140463, -21.112374, 9.3005, 3.0236
H 242 water 81, 0.3345, -7.247277, 0.101635, -21.143972, 0.0690, 1.5118
H 243 water 81, 0.3345, -7.967217, -2.456683, -22.201304, 0.0690, 1.5118
ANAL 2
O 244 water 82, -0.6690, 3.098039, -19.304371, -4.729504, 9.3005, 3.0236
H 245 water 82, 0.3345, 4.475916, -18.539274, -3.842006, 0.0690, 1.5118
H 246 water 82, 0.3345, 2.316075, -17.936378, -5.617621, 0.0690, 1.5118
ANAL 2
O 247 water 83, -0.6690, -11.481971, -2.627730, 8.985770, 9.3005, 3.0236
H 248 water 83, 0.3345, -12.101813, -1.963571, 7.421693, 0.0690, 1.5118
H 249 water 83, 0.3345, -12.537175, -4.058239, 9.320132, 0.0690, 1.5118
ANAL 2
O 250 water 84, -0.6690, -15.326832, 4.993788, 0.715203, 9.3005, 3.0236
H 251 water 84, 0.3345, -16.282318, 3.624931, 1.411550, 0.0690, 1.5118
H 252 water 84, 0.3345, -14.247083, 5.525313, 2.065484, 0.0690, 1.5118
ANAL 2
O 253 water 85, -0.6690, 4.699246, -3.093313, -22.212181, 9.3005, 3.0236
H 254 water 85, 0.3345, 4.440051, -3.027220, -24.001039, 0.0690, 1.5118
H 255 water 85, 0.3345, 4.907822, -4.853028, -21.849577, 0.0690, 1.5118
ANAL 2
O 256 water 86, -0.6690, 5.481254, -14.871569, -2.300088, 9.3005, 3.0236
H 257 water 86, 0.3345, 6.047930, -15.537006, -0.716518, 0.0690, 1.5118
H 258 water 86, 0.3345, 4.081230, -13.810063, -1.870250, 0.0690, 1.5118
ANAL 2
O 259 water 87, -0.6690, 7.716927, 7.491705, -0.281469, 9.3005, 3.0236
H 260 water 87, 0.3345, 7.150105, 7.474635, 1.436084, 0.0690, 1.5118
H 261 water 87, 0.3345, 6.704457, 6.239316, -1.104898, 0.0690, 1.5118
ANAL 2
O 262 water 88, -0.6690, -0.099717, 10.178584, -12.503376, 9.3005, 3.0236
H 263 water 88, 0.3345, 1.433195, 10.526454, -11.608534, 0.0690, 1.5118
H 264 water 88, 0.3345, -1.386488, 10.226885, -11.233132, 0.0690, 1.5118
ANAL 2
O 265 water 89, -0.6690, 0.174031, -13.358407, -17.219676, 9.3005, 3.0236
H 266 water 89, 0.3345, -1.538859, -13.329107, -16.639342, 0.0690, 1.5118
H 267 water 89, 0.3345, 1.160347, -13.516677, -15.711781, 0.0690, 1.5118
ANAL 2
O 268 water 90, -0.6690, -12.876200, -6.358544, 5.051406, 9.3005, 3.0236
H 269 water 90, 0.3345, -11.965601, -7.839840, 5.549604, 0.0690, 1.5118
H 270 water 90, 0.3345, -12.072305, -5.826163, 3.521066, 0.0690, 1.5118
ANAL 2
O 271 water 91, -0.6690, 10.374968, 3.013642, -1.655659, 9.3005, 3.0236
H 272 water 91, 0.3345, 10.560607, 4.591503, -0.791107, 0.0690, 1.5118
H 273 water 91, 0.3345, 10.505731, 3.439691, -3.408656, 0.0690, 1.5118
ANAL 2
O 274 water 92, -0.6690, -10.546723, 11.487361, -1.141891, 9.3005, 3.0236
H 275 water 92, 0.3345, -10.877951, 9.851355, -1.838588, 0.0690, 1.5118
H 276 water 92, 0.3345, -11.173562, 12.643652, -2.383534, 0.0690, 1.5118
ANAL 2
O 277 water 93, -0.6690, 16.771883, 5.466609, -7.085057, 9.3005, 3.0236
H 278 water 93, 0.3345, 15.059466, 5.871878, -6.666783, 0.0690, 1.5118
H 279 water 93, 0.3345, 17.622368, 5.393423, -5.490399, 0.0690, 1.5118
ANAL 2
O 280 water 94, -0.6690, 3.754576, 11.312079, -9.304066, 9.3005, 3.0236
H 281 water 94, 0.3345, 3.860036, 12.752066, -8.214605, 0.0690, 1.5118
H 282 water 94, 0.3345, 3.061607, 10.005884, -8.262319, 0.0690, 1.5118
ANAL 2
O 283 water 95, -0.6690, -12.292259, 3.567992, 15.558774, 9.3005, 3.0236
H 284 water 95, 0.3345, -11.551322, 2.039880, 14.936264, 0.0690, 1.5118
H 285 water 95, 0.3345, -13.884701, 3.052556, 16.244347, 0.0690, 1.5118
ANAL 2
O 286 water 96, -0.6690, -6.101086, -22.917487, -8.300376, 9.3005, 3.0236
H 287 water 96, 0.3345, -4.397039, -23.519615, -8.227759, 0.0690, 1.5118
H 288 water 96, 0.3345, -6.818504, -23.760130, -9.731051, 0.0690, 1.5118
ANAL 2
O 289 water 97, -0.6690, -16.474111, -10.067162, -10.990268, 9.3005, 3.0236
H 290 water 97, 0.3345, -16.578249, -8.410617, -11.709043, 0.0690, 1.5118
H 291 water 97, 0.3345, -14.818156, -10.647769, -11.428823, 0.0690, 1.5118
ANAL 2
O 292 water 98, -0.6690, -19.797465, -9.667636, -6.291155, 9.3005, 3.0236
H 293 water 98, 0.3345, -19.300393, -9.924127, -8.011250, 0.0690, 1.5118
H 294 water 98, 0.3345, -20.691511, -8.095365, -6.307828, 0.0690, 1.5118
ANAL 2
O 295 water 99, -0.6690, -5.173425, -12.712808, -15.395169, 9.3005, 3.0236
H 296 water 99, 0.3345, -6.298389, -11.960535, -16.595239, 0.0690, 1.5118
H 297 water 99, 0.3345, -5.886903, -12.300045, -13.785150, 0.0690, 1.5118
ANAL 2
O 298 water 100, -0.6690, -0.985868, 2.698559, -21.389839, 9.3005, 3.0236
H 299 water 100, 0.3345, -2.772026, 2.967796, -21.483095, 0.0690, 1.5118
H 300 water 100, 0.3345, -0.804982, 1.203436, -20.388070, 0.0690, 1.5118
ANAL 2
O 301 water 101, -0.6690, -6.036941, 3.692122, -20.942100, 9.3005, 3.0236
H 302 water 101, 0.3345, -6.140712, 5.167312, -21.983557, 0.0690, 1.5118
H 303 water 101, 0.3345, -5.389527, 4.295988, -19.364810, 0.0690, 1.5118
ANAL 2
O 304 water 102, -0.6690, 8.569219, -3.794649, 6.339855, 9.3005, 3.0236
H 305 water 102, 0.3345, 9.506348, -2.259851, 6.534192, 0.0690, 1.5118
H 306 water 102, 0.3345, 9.732446, -5.097927, 6.808906, 0.0690, 1.5118
ANAL 2
O 307 water 103, -0.6690, 1.629116, 13.174149, -1.603484, 9.3005, 3.0236
H 308 water 103, 0.3345, 2.665944, 13.034466, -0.127976, 0.0690, 1.5118
H 309 water 103, 0.3345, 2.665668, 14.042584, -2.804722, 0.0690, 1.5118
ANAL 2
O 310 water 104, -0.6690, -1.793830, 17.039669, -2.196744, 9.3005, 3.0236
H 311 water 104, 0.3345, -0.532011, 15.757282, -2.009931, 0.0690, 1.5118
H 312 water 104, 0.3345, -1.427265, 17.806465, -3.793375, 0.0690, 1.5118
ANAL 2
O 313 water 105, -0.6690, -7.668774, -18.374941, -6.401296, 9.3005, 3.0236
H 314 water 105, 0.3345, -8.484265, -18.612930, -4.804439, 0.0690, 1.5118
H 315 water 105, 0.3345, -7.099674, -20.026694, -6.869723, 0.0690, 1.5118
ANAL 2
O 316 water 106, -0.6690, 10.403971, -3.097182, -22.166270, 9.3005, 3.0236
H 317 water 106, 0.3345, 8.729740, -2.493267, -21.844085, 0.0690, 1.5118
H 318 water 106, 0.3345, 11.118103, -1.873618, -23.290792, 0.0690, 1.5118
ANAL 2
O 319 water 107, -0.6690, -15.303927, 1.380876, 7.300949, 9.3005, 3.0236
H 320 water 107, 0.3345, -14.621808, 2.684836, 8.352602, 0.0690, 1.5118
H 321 water 107, 0.3345, -16.432203, 0.470608, 8.382611, 0.0690, 1.5118
ANAL 2
O 322 water 108, -0.6690, 8.586125, -8.600562, -9.057275, 9.3005, 3.0236
H 323 water 108, 0.3345, 8.704894, -9.813188, -10.394062, 0.0690, 1.5118
H 324 water 108, 0.3345, 8.628559, -9.589696, -7.543525, 0.0690, 1.5118
ANAL 2
O 325 water 109, -0.6690, 16.039129, 1.515730, -10.242663, 9.3005, 3.0236
H 326 water 109, 0.3345, 15.156300, 2.196578, -11.666968, 0.0690, 1.5118
H 327 water 109, 0.3345, 16.442442, 2.957895, -9.228231, 0.0690, 1.5118
ANAL 2
O 328 water 110, -0.6690, -15.024905, 4.616965, -7.229413, 9.3005, 3.0236
H 329 water 110, 0.3345, -13.962809, 5.310927, -8.518592, 0.0690, 1.5118
H 330 water 110, 0.3345, -14.288526, 3.008247, -6.853418, 0.0690, 1.5118
ANAL 2
O 331 water 111, -0.6690, -3.380516, -15.912024, -1.000610, 9.3005, 3.0236
H 332 water 111, 0.3345, -4.224093, -15.041864, -2.343279, 0.0690, 1.5118
H 333 water 111, 0.3345, -1.903825, -16.614467, -1.773642, 0.0690, 1.5118
ANAL 2
O 334 water 112, -0.6690, -15.260480, 6.494595, -20.095316, 9.3005, 3.0236
H 335 water 112, 0.3345, -13.528966, 6.244388, -19.636069, 0.0690, 1.5118
H 336 water 112, 0.3345, -15.477657, 5.509392, -21.596599, 0.0690, 1.5118
ANAL 2
O 337 water 113, -0.6690, -18.039071, -8.431035, 0.810660, 9.3005, 3.0236
H 338 water 113, 0.3345, -19.833638, -8.649204, 0.751210, 0.0690, 1.5118
H 339 water 113, 0.3345, -17.604258, -8.725109, 2.541579, 0.0690, 1.5118
ANAL 2
O 340 water 114, -0.6690, -1.661337, -24.854339, -7.595623, 9.3005, 3.0236
H 341 water 114, 0.3345, -0.939122, -26.256081, -6.709534, 0.0690, 1.5118
H 342 water 114, 0.3345, -2.163785, -25.538570, -9.192816, 0.0690, 1.5118
ANAL 2
O 343 water 115, -0.6690, -13.114116, 4.624061, 10.656335, 9.3005, 3.0236
H 344 water 115, 0.3345, -12.770746, 4.110895, 12.356450, 0.0690, 1.5118
H 345 water 115, 0.3345, -11.486046, 4.717057, 9.873830, 0.0690, 1.5118
ANAL 2
O 346 water 116, -0.6690, -12.415589, 11.848047, -6.994473, 9.3005, 3.0236
H 347 water 116, 0.3345, -11.301690, 10.449794, -6.719342, 0.0690, 1.5118
H 348 water 116, 0.3345, -12.471232, 12.035653, -8.792606, 0.0690, 1.5118
ANAL 2
O 349 water 117, -0.6690, -6.990293, 15.098132, -9.148407, 9.3005, 3.0236
H 350 water 117, 0.3345, -8.451161, 15.701720, -10.027680, 0.0690, 1.5118
H 351 water 117, 0.3345, -7.148900, 15.784293, -7.482385, 0.0690, 1.5118
ANAL 2
O 352 water 118, -0.6690, -12.346254, 10.561505, -12.238735, 9.3005, 3.0236
H 353 water 118, 0.3345, -11.449591, 8.995101, -12.357033, 0.0690, 1.5118
H 354 water 118, 0.3345, -12.498207, 11.126631, -13.950212, 0.0690, 1.5118
ANAL 2
O 355 water 119, -0.6690, 11.408034, -1.036518, -9.303117, 9.3005, 3.0236
H 356 water 119, 0.3345, 13.124204, -0.467286, -9.351674, 0.0690, 1.5118
H 357 water 119, 0.3345, 11.316274, -2.308132, -10.586156, 0.0690, 1.5118
ANAL 2
O 358 water 120, -0.6690, -5.118967, -0.122532, 11.023945, 9.3005, 3.0236
H 359 water 120, 0.3345, -3.926828, 1.229465, 10.874033, 0.0690, 1.5118
H 360 water 120, 0.3345, -4.376581, -1.485878, 10.095642, 0.0690, 1.5118
ANAL 2
O 361 water 121, -0.6690, -9.994751, -0.336500, 13.264888, 9.3005, 3.0236
H 362 water 121, 0.3345, -8.344869, 0.245734, 12.806085, 0.0690, 1.5118
H 363 water 121, 0.3345, -10.596094, -1.198957, 11.793118, 0.0690, 1.5118
ANAL 2
O 364 water 122, -0.6690, -2.302168, 10.694993, 2.997228, 9.3005, 3.0236
H 365 water 122, 0.3345, -1.936062, 10.018305, 1.360257, 0.0690, 1.5118
H 366 water 122, 0.3345, -4.049239, 11.156275, 2.916133, 0.0690, 1.5118
ANAL 2
O 367 water 123, -0.6690, 13.022958, -5.274418, 1.238475, 9.3005, 3.0236
H 368 water 123, 0.3345, 14.310336, -4.634829, 0.140652, 0.0690, 1.5118
H 369 water 123, 0.3345, 13.911524, -5.785670, 2.728666, 0.0690, 1.5118
ANAL 2
O 370 water 124, -0.6690, 7.566591, 6.942112, -9.525069, 9.3005, 3.0236
H 371 water 124, 0.3345, 8.221676, 5.879246, -10.833782, 0.0690, 1.5118
H 372 water 124, 0.3345, 6.672252, 8.244973, -10.405011, 0.0690, 1.5118
ANAL 2
O 373 water 125, -0.6690, -2.177550, 7.035558, 6.401299, 9.3005, 3.0236
H 374 water 125, 0.3345, -2.965515, 5.658507, 5.532692, 0.0690, 1.5118
H 375 water 125, 0.3345, -2.216274, 8.400616, 5.215260, 0.0690, 1.5118
ANAL 2
O 376 water 126, -0.6690, 9.007883, 12.608974, -5.620298, 9.3005, 3.0236
H 377 water 126, 0.3345, 10.262459, 11.860684, -4.553658, 0.0690, 1.5118
H 378 water 126, 0.3345, 7.974551, 11.220836, -6.146547, 0.0690, 1.5118
ANAL 2
O 379 water 127, -0.6690, -1.447855, -3.724807, -24.991095, 9.3005, 3.0236
H 380 water 127, 0.3345, 0.236839, -4.371458, -25.114712, 0.0690, 1.5118
H 381 water 127, 0.3345, -1.920631, -4.018901, -23.270180, 0.0690, 1.5118
ANAL 2
O 382 water 128, -0.6690, -7.648252, 12.615523, 3.065177, 9.3005, 3.0236
H 383 water 128, 0.3345, -7.811672, 14.380624, 3.424766, 0.0690, 1.5118
H 384 water 128, 0.3345, -8.836905, 12.312256, 1.735989, 0.0690, 1.5118
ANAL 2
END
eor