Input
$SOLUTE
C 3 ACETON 1, -0.3762, -2.744440, 0.180360, 0.007380
H 4 ACETON 1, 0.0933, -3.462210, -0.799840, 1.656880
H 5 ACETON 1, 0.0937, -3.472880, -0.787520, -1.643830
H 6 ACETON 1, 0.1061, -3.420830, 2.102860, 0.017700
C 7 ACETON 1, -0.3747, 1.348630, -2.397500, -0.019450
H 8 ACETON 1, 0.0938, 0.837290, -3.447600, 1.663850
H 9 ACETON 1, 0.0922, 0.727680, -3.492590, -1.634070
H 10 ACETON 1, 0.1058, 3.373600, -2.179030, -0.086720
C 1 ACETON 1, 0.7666, 0.095540, 0.151650, -0.001630
O 2 ACETON 1, -0.6006, 1.317420, 2.092580, 0.011920
$END
$SOLVENT
O 1 WATER 100, -0.6556, 0.008152, 6.644713, 0.028118
H 2 WATER 100, 0.3278, -1.590395, 7.796612, -0.074051
H 3 WATER 100, 0.3278, 1.534581, 7.891333, -0.064689
$END
OPT
NSOLUTE=1
NSOLVENT=100
DENSITY 1.0
OVERLAP 0.5
END
Output
1 DENSITY 0.100000E+01
2 OVERLAP 0.500000E+00
1 NSOLUTE 1
2 NSOLVENT 100
--------------
OPT parameters
--------------
BOXR 0.000000E+00 IBOX 1 MXTRY 100000 STEP 0.200000E+00
BOXX 0.000000E+00 IFULL 0 NSKIP 2 VDWFACT 0.950000E+00
BOXY 0.000000E+00 INEAR 3 NSOLUTE * 1
BOXZ 0.000000E+00 IRADEX 1 NSOLVENT * 100
DENSITY * 0.100000E+01 IUNIT 0 OVERLAP * 0.500000E+00
Information for
SOLVENT
Number of atoms : 3 ID's:
8 1 1
Volume: 214.4411 Mass: 18.0152 Guessed Density: 0.9414
Information for
SOLUTE
Number of atoms : 10 ID's:
6 1 1 1 6 1 1 1 6 8
Volume: 761.8180 Mass: 58.0798 Guessed Density: 0.8543
The volume of solvents and solutes together is larger than the boxvolume.
Adjusting now the value of OVERLAP in order to make them fit.
itr 1 overlap 0.0100 vdwvol,volbox 22089.84 20838.45
itr 2 overlap 0.0200 vdwvol,volbox 21974.18 20838.45
itr 3 overlap 0.0300 vdwvol,volbox 21858.94 20838.45
itr 4 overlap 0.0400 vdwvol,volbox 21744.12 20838.45
itr 5 overlap 0.0500 vdwvol,volbox 21629.71 20838.45
itr 6 overlap 0.0600 vdwvol,volbox 21515.73 20838.45
itr 7 overlap 0.0700 vdwvol,volbox 21402.17 20838.45
itr 8 overlap 0.0800 vdwvol,volbox 21289.02 20838.45
itr 9 overlap 0.0900 vdwvol,volbox 21176.29 20838.45
itr 10 overlap 0.1000 vdwvol,volbox 21063.98 20838.45
itr 11 overlap 0.1100 vdwvol,volbox 20952.08 20838.45
itr 12 overlap 0.1200 vdwvol,volbox 20840.59 20838.45
itr 13 overlap 0.1300 vdwvol,volbox 20729.52 20838.45
itr 14 overlap 0.1400 vdwvol,volbox 20618.86 20838.45
itr 15 overlap 0.1500 vdwvol,volbox 20508.62 20838.45
itr 16 overlap 0.1600 vdwvol,volbox 20398.78 20838.45
itr 17 overlap 0.1700 vdwvol,volbox 20289.35 20838.45
itr 18 overlap 0.1800 vdwvol,volbox 20180.34 20838.45
itr 19 overlap 0.1900 vdwvol,volbox 20071.73 20838.45
itr 20 overlap 0.2000 vdwvol,volbox 19963.53 20838.45
itr 21 overlap 0.2100 vdwvol,volbox 19855.73 20838.45
itr 22 overlap 0.2200 vdwvol,volbox 19748.34 20838.45
G E N E R A L O P T I O N S:
VanDerWaals volume: 19748.3435
Volume Box: 20838.4488
Box dimensions: 0.0000 0.0000 0.0000 17.0710
Total Mass (amu): 1859.5998 Solutes: 58.0798 Solvents: 1801.5200
Density (kg/l): 1.0000
$EXTERNAL
C 3 ACETON 1,-0.37620, -2.74444, 0.18036, 0.00738, 8.69590, 3.40150
H 4 ACETON 1, 0.09330, -3.46221, -0.79984, 1.65688, 2.79270, 1.51180
H 5 ACETON 1, 0.09370, -3.47288, -0.78752, -1.64383, 2.79270, 1.51180
H 6 ACETON 1, 0.10610, -3.42083, 2.10286, 0.01770, 2.79270, 1.51180
C 7 ACETON 1,-0.37470, 1.34863, -2.39750, -0.01945, 8.69590, 3.40150
H 8 ACETON 1, 0.09380, 0.83729, -3.44760, 1.66385, 2.79270, 1.51180
H 9 ACETON 1, 0.09220, 0.72768, -3.49259, -1.63407, 2.79270, 1.51180
H 10 ACETON 1, 0.10580, 3.37360, -2.17903, -0.08672, 2.79270, 1.51180
C 1 ACETON 1, 0.76660, 0.09554, 0.15165, -0.00163, 8.69590, 3.40150
O 2 ACETON 1,-0.60060, 1.31742, 2.09258, 0.01192, 5.74940, 3.02360
O 1 WATER 2,-0.65560, 0.14747, 0.50721, -6.19631, 5.74940, 3.02360
H 2 WATER 2, 0.32780, 2.04259, 1.01444, -6.40589, 2.79270, 1.51180
H 3 WATER 2, 0.32780, -0.86647, 2.11007, -6.73982, 2.79270, 1.51180
O 1 WATER 3,-0.65560, 0.68226, -5.29231, -6.38564, 5.74940, 3.02360
H 2 WATER 3, 0.32780, 0.81347, -6.78568, -7.66833, 2.79270, 1.51180
H 3 WATER 3, 0.32780, 0.55225, -6.15688, -4.61695, 2.79270, 1.51180
O 1 WATER 4,-0.65560, 0.90230, 1.67606, 5.95896, 5.74940, 3.02360
H 2 WATER 4, 0.32780, 1.74697, 1.32949, 7.70798, 2.79270, 1.51180
H 3 WATER 4, 0.32780, 1.87098, 0.51427, 4.69226, 2.79270, 1.51180
O 1 WATER 5,-0.65560, 6.69831, 1.83693, 5.37878, 5.74940, 3.02360
H 2 WATER 5, 0.32780, 6.33703, 3.64370, 6.08426, 2.79270, 1.51180
H 3 WATER 5, 0.32780, 8.62186, 1.54359, 5.70526, 2.79270, 1.51180
O 1 WATER 6,-0.65560, 1.64319, 5.97556, -7.54396, 5.74940, 3.02360
H 2 WATER 6, 0.32780, 0.03647, 6.50828, -8.55753, 2.79270, 1.51180
H 3 WATER 6, 0.32780, 0.97684, 5.52774, -5.74172, 2.79270, 1.51180
O 1 WATER 7,-0.65560, 9.01928, 6.17732, 8.49812, 5.74940, 3.02360
H 2 WATER 7, 0.32780, 7.69367, 5.56378, 9.82439, 2.79270, 1.51180
H 3 WATER 7, 0.32780, 10.35503, 4.72779, 8.41272, 2.79270, 1.51180
O 1 WATER 8,-0.65560, 12.20010, 2.58825, 3.53097, 5.74940, 3.02360
H 2 WATER 8, 0.32780, 10.73086, 3.86390, 3.85767, 2.79270, 1.51180
H 3 WATER 8, 0.32780, 13.05299, 3.21712, 1.86671, 2.79270, 1.51180
O 1 WATER 9,-0.65560, -8.28000, 0.03235, 2.80720, 5.74940, 3.02360
H 2 WATER 9, 0.32780, -6.91769, -1.20115, 3.52504, 2.79270, 1.51180
H 3 WATER 9, 0.32780, -7.25029, 1.53579, 2.05090, 2.79270, 1.51180
O 1 WATER 10,-0.65560, -5.28784, -1.44333, -6.97671, 5.74940, 3.02360
H 2 WATER 10, 0.32780, -5.71839, -1.59089, -5.05695, 2.79270, 1.51180
H 3 WATER 10, 0.32780, -3.69474, -2.58047, -7.22492, 2.79270, 1.51180
O 1 WATER 11,-0.65560, -3.74336, 8.07551, -6.81494, 5.74940, 3.02360
H 2 WATER 11, 0.32780, -4.62146, 9.83401, -6.98609, 2.79270, 1.51180
H 3 WATER 11, 0.32780, -5.21794, 6.80499, -6.49235, 2.79270, 1.51180
O 1 WATER 12,-0.65560, -1.96921, 4.81629, 9.94012, 5.74940, 3.02360
H 2 WATER 12, 0.32780, -2.00118, 4.22399, 11.82183, 2.79270, 1.51180
H 3 WATER 12, 0.32780, -3.83053, 4.61648, 9.31704, 2.79270, 1.51180
O 1 WATER 13,-0.65560, -3.81593, -5.97346, 1.71692, 5.74940, 3.02360
H 2 WATER 13, 0.32780, -5.56254, -5.06626, 1.85471, 2.79270, 1.51180
H 3 WATER 13, 0.32780, -2.49214, -4.51179, 1.65547, 2.79270, 1.51180
O 1 WATER 14,-0.65560, 1.06670, 6.79840, 14.74399, 5.74940, 3.02360
H 2 WATER 14, 0.32780, 2.69103, 5.69622, 14.54544, 2.79270, 1.51180
H 3 WATER 14, 0.32780, -0.34944, 5.77980, 13.82222, 2.79270, 1.51180
O 1 WATER 15,-0.65560, 4.12397, 0.98580,-10.60088, 5.74940, 3.02360
H 2 WATER 15, 0.32780, 2.75293, -0.01614, -9.59637, 2.79270, 1.51180
H 3 WATER 15, 0.32780, 4.06885, 2.80867, -9.84805, 2.79270, 1.51180
O 1 WATER 16,-0.65560, 6.08210, -4.61013, 3.32745, 5.74940, 3.02360
H 2 WATER 16, 0.32780, 4.14276, -4.88565, 3.56347, 2.79270, 1.51180
H 3 WATER 16, 0.32780, 6.30422, -2.65242, 3.22392, 2.79270, 1.51180
O 1 WATER 17,-0.65560, -6.67436, -0.97657,-12.61728, 5.74940, 3.02360
H 2 WATER 17, 0.32780, -6.09406, -2.84638,-12.37297, 2.79270, 1.51180
H 3 WATER 17, 0.32780, -5.23987, -0.13849,-13.68147, 2.79270, 1.51180
O 1 WATER 18,-0.65560, -0.70282, -9.74196, -1.45534, 5.74940, 3.02360
H 2 WATER 18, 0.32780, 0.04535,-11.54989, -1.20179, 2.79270, 1.51180
H 3 WATER 18, 0.32780, -0.55524, -8.88254, 0.31449, 2.79270, 1.51180
O 1 WATER 19,-0.65560, -8.25796, 3.65850, -1.78633, 5.74940, 3.02360
H 2 WATER 19, 0.32780, -9.23429, 2.30342, -0.73599, 2.79270, 1.51180
H 3 WATER 19, 0.32780, -9.66479, 4.79623, -2.57314, 2.79270, 1.51180
O 1 WATER 20,-0.65560, 0.42358,-14.05849, -5.20434, 5.74940, 3.02360
H 2 WATER 20, 0.32780, 1.17453,-14.08304, -3.38002, 2.79270, 1.51180
H 3 WATER 20, 0.32780, 1.55785,-12.78723, -6.19933, 2.79270, 1.51180
O 1 WATER 21,-0.65560, -9.75794, -0.38639, 8.42829, 5.74940, 3.02360
H 2 WATER 21, 0.32780,-10.38449, -1.45237, 6.89084, 2.79270, 1.51180
H 3 WATER 21, 0.32780,-11.37201, 0.52964, 9.09786, 2.79270, 1.51180
O 1 WATER 22,-0.65560, -2.28009, 1.01722, 14.69610, 5.74940, 3.02360
H 2 WATER 22, 0.32780, -3.95429, 1.62687, 13.84872, 2.79270, 1.51180
H 3 WATER 22, 0.32780, -0.89960, 1.24286, 13.30471, 2.79270, 1.51180
O 1 WATER 23,-0.65560, -2.42745, 5.33524,-11.90055, 5.74940, 3.02360
H 2 WATER 23, 0.32780, -4.22851, 4.89972,-11.22294, 2.79270, 1.51180
H 3 WATER 23, 0.32780, -2.59810, 7.15006,-12.65552, 2.79270, 1.51180
O 1 WATER 24,-0.65560, -5.88898, -7.22743, -6.60378, 5.74940, 3.02360
H 2 WATER 24, 0.32780, -6.42491, -8.57860, -5.26970, 2.79270, 1.51180
H 3 WATER 24, 0.32780, -4.15734, -6.53859, -5.95600, 2.79270, 1.51180
O 1 WATER 25,-0.65560, -1.38373, -8.68882, 6.56123, 5.74940, 3.02360
H 2 WATER 25, 0.32780, -0.04855, -7.91607, 7.79119, 2.79270, 1.51180
H 3 WATER 25, 0.32780, -1.51269, -7.39339, 5.07869, 2.79270, 1.51180
O 1 WATER 26,-0.65560, 7.35767, -5.12022, -2.33549, 5.74940, 3.02360
H 2 WATER 26, 0.32780, 8.48091, -3.60006, -1.76971, 2.79270, 1.51180
H 3 WATER 26, 0.32780, 8.62616, -6.60270, -2.62854, 2.79270, 1.51180
O 1 WATER 27,-0.65560, 1.65662,-11.63969, 10.56183, 5.74940, 3.02360
H 2 WATER 27, 0.32780, 1.50192, -9.67279, 10.56859, 2.79270, 1.51180
H 3 WATER 27, 0.32780, 3.55119,-11.99490, 10.14099, 2.79270, 1.51180
O 1 WATER 28,-0.65560, 4.94673, -9.83470, 0.09707, 5.74940, 3.02360
H 2 WATER 28, 0.32780, 3.76322, -8.27882, 0.36393, 2.79270, 1.51180
H 3 WATER 28, 0.32780, 6.31569, -9.21346, -1.18069, 2.79270, 1.51180
O 1 WATER 29,-0.65560,-12.00225, -3.81424, -0.39119, 5.74940, 3.02360
H 2 WATER 29, 0.32780,-10.79789, -2.88530, 0.86549, 2.79270, 1.51180
H 3 WATER 29, 0.32780,-12.83593, -2.37268, -1.44927, 2.79270, 1.51180
O 1 WATER 30,-0.65560, 1.88469, 4.43991,-15.71633, 5.74940, 3.02360
H 2 WATER 30, 0.32780, 2.10090, 5.59174,-14.12912, 2.79270, 1.51180
H 3 WATER 30, 0.32780, 3.49776, 3.30404,-15.73840, 2.79270, 1.51180
O 1 WATER 31,-0.65560, -9.62623, -8.06042, 2.81517, 5.74940, 3.02360
H 2 WATER 31, 0.32780, -9.28694, -9.30188, 1.31973, 2.79270, 1.51180
H 3 WATER 31, 0.32780, -8.08060, -6.83417, 2.81295, 2.79270, 1.51180
O 1 WATER 32,-0.65560, 2.14893, -8.79167,-11.24817, 5.74940, 3.02360
H 2 WATER 32, 0.32780, 0.27478, -8.48164,-11.78121, 2.79270, 1.51180
H 3 WATER 32, 0.32780, 2.87178, -6.99359,-10.87795, 2.79270, 1.51180
O 1 WATER 33,-0.65560, -3.53336, 10.33219, 12.01916, 5.74940, 3.02360
H 2 WATER 33, 0.32780, -1.68901, 10.81345, 11.50982, 2.79270, 1.51180
H 3 WATER 33, 0.32780, -3.72242, 8.43866, 11.49815, 2.79270, 1.51180
O 1 WATER 34,-0.65560, 3.28899, -2.76451,-14.98200, 5.74940, 3.02360
H 2 WATER 34, 0.32780, 2.92688, -4.41532,-16.00003, 2.79270, 1.51180
H 3 WATER 34, 0.32780, 4.93425, -2.02817,-15.78425, 2.79270, 1.51180
O 1 WATER 35,-0.65560, -7.92193,-11.36710, -2.33612, 5.74940, 3.02360
H 2 WATER 35, 0.32780, -6.12577,-11.05514, -1.58168, 2.79270, 1.51180
H 3 WATER 35, 0.32780, -8.09075,-13.33006, -2.44084, 2.79270, 1.51180
O 1 WATER 36,-0.65560,-11.25845, -4.81893, -6.54206, 5.74940, 3.02360
H 2 WATER 36, 0.32780, -9.30549, -4.60200, -6.36449, 2.79270, 1.51180
H 3 WATER 36, 0.32780,-11.98087, -2.98597, -6.43710, 2.79270, 1.51180
O 1 WATER 37,-0.65560, -9.95740, 3.62608, -7.36011, 5.74940, 3.02360
H 2 WATER 37, 0.32780,-10.62134, 4.80073, -5.92065, 2.79270, 1.51180
H 3 WATER 37, 0.32780,-10.16828, 4.68431, -9.01188, 2.79270, 1.51180
O 1 WATER 38,-0.65560, -9.94830, 5.46050, 4.29158, 5.74940, 3.02360
H 2 WATER 38, 0.32780, -9.29112, 6.85374, 5.52432, 2.79270, 1.51180
H 3 WATER 38, 0.32780, -8.55333, 4.06549, 4.31773, 2.79270, 1.51180
O 1 WATER 39,-0.65560, 12.13970, -8.47995, -4.28795, 5.74940, 3.02360
H 2 WATER 39, 0.32780, 13.23812, -9.71553, -3.21116, 2.79270, 1.51180
H 3 WATER 39, 0.32780, 13.39378, -7.07708, -4.88115, 2.79270, 1.51180
O 1 WATER 40,-0.65560, -5.20734, -6.59116, 10.89858, 5.74940, 3.02360
H 2 WATER 40, 0.32780, -6.05336, -7.88943, 12.11982, 2.79270, 1.51180
H 3 WATER 40, 0.32780, -3.79615, -7.61422, 9.97417, 2.79270, 1.51180
O 1 WATER 41,-0.65560, 8.66836, -3.77399, 8.48191, 5.74940, 3.02360
H 2 WATER 41, 0.32780, 7.92213, -5.34031, 9.42129, 2.79270, 1.51180
H 3 WATER 41, 0.32780, 7.13431, -2.55910, 8.23020, 2.79270, 1.51180
O 1 WATER 42,-0.65560, 8.64665, -0.95291, -6.19921, 5.74940, 3.02360
H 2 WATER 42, 0.32780, 9.96342, -0.98586, -4.73030, 2.79270, 1.51180
H 3 WATER 42, 0.32780, 8.31317, -2.85144, -6.61996, 2.79270, 1.51180
O 1 WATER 43,-0.65560, 4.51724, 9.75560,-10.92145, 5.74940, 3.02360
H 2 WATER 43, 0.32780, 2.65076, 10.38973,-11.00381, 2.79270, 1.51180
H 3 WATER 43, 0.32780, 4.37595, 7.80180,-10.68616, 2.79270, 1.51180
O 1 WATER 44,-0.65560, 10.23483, 2.37296, 13.05848, 5.74940, 3.02360
H 2 WATER 44, 0.32780, 10.45585, 3.96393, 11.91278, 2.79270, 1.51180
H 3 WATER 44, 0.32780, 9.77366, 0.91450, 11.81234, 2.79270, 1.51180
O 1 WATER 45,-0.65560, 3.35226, 0.42846, 16.17857, 5.74940, 3.02360
H 2 WATER 45, 0.32780, 2.70020, -1.41959, 15.95010, 2.79270, 1.51180
H 3 WATER 45, 0.32780, 1.72040, 1.53622, 16.22888, 2.79270, 1.51180
O 1 WATER 46,-0.65560, 12.99110, 2.91509, -6.54647, 5.74940, 3.02360
H 2 WATER 46, 0.32780, 11.05154, 3.24777, -6.40474, 2.79270, 1.51180
H 3 WATER 46, 0.32780, 13.17289, 0.95205, -6.46851, 2.79270, 1.51180
O 1 WATER 47,-0.65560, 0.29731, 7.88294, -0.88281, 5.74940, 3.02360
H 2 WATER 47, 0.32780, -0.28015, 7.59622, 0.98186, 2.79270, 1.51180
H 3 WATER 47, 0.32780, 0.83582, 6.09649, -1.52412, 2.79270, 1.51180
O 1 WATER 48,-0.65560, -9.69070, 9.23889, -2.65973, 5.74940, 3.02360
H 2 WATER 48, 0.32780, -8.17188, 7.99348, -2.47315, 2.79270, 1.51180
H 3 WATER 48, 0.32780, -8.90842, 11.03094, -2.39664, 2.79270, 1.51180
O 1 WATER 49,-0.65560, -9.88492, 11.70339, 2.61709, 5.74940, 3.02360
H 2 WATER 49, 0.32780, -9.93517, 10.97832, 4.45132, 2.79270, 1.51180
H 3 WATER 49, 0.32780, -9.09768, 10.26034, 1.52597, 2.79270, 1.51180
O 1 WATER 50,-0.65560, 12.18792, 6.58442, -0.71012, 5.74940, 3.02360
H 2 WATER 50, 0.32780, 12.38446, 8.45016, -0.09935, 2.79270, 1.51180
H 3 WATER 50, 0.32780, 13.19224, 6.50078, -2.40629, 2.79270, 1.51180
O 1 WATER 51,-0.65560, 5.80647, 9.35464, -2.08256, 5.74940, 3.02360
H 2 WATER 51, 0.32780, 7.36489, 9.09082, -0.90172, 2.79270, 1.51180
H 3 WATER 51, 0.32780, 6.37685, 10.73796, -3.36855, 2.79270, 1.51180
O 1 WATER 52,-0.65560, 14.27940, -2.85531, 3.55188, 5.74940, 3.02360
H 2 WATER 52, 0.32780, 15.19504, -2.63476, 1.81821, 2.79270, 1.51180
H 3 WATER 52, 0.32780, 15.57851, -3.80853, 4.69044, 2.79270, 1.51180
O 1 WATER 53,-0.65560, -0.39747, 13.47323, -3.54064, 5.74940, 3.02360
H 2 WATER 53, 0.32780, 0.07325, 14.61031, -1.99853, 2.79270, 1.51180
H 3 WATER 53, 0.32780, 0.09600, 11.64466, -2.98794, 2.79270, 1.51180
O 1 WATER 54,-0.65560, 7.46299,-12.25935, 4.76031, 5.74940, 3.02360
H 2 WATER 54, 0.32780, 5.52120,-12.57302, 4.91437, 2.79270, 1.51180
H 3 WATER 54, 0.32780, 7.62135,-10.51428, 3.85348, 2.79270, 1.51180
O 1 WATER 55,-0.65560,-15.49586, -0.11592, -3.98984, 5.74940, 3.02360
H 2 WATER 55, 0.32780,-15.08556, 1.78870, -3.67878, 2.79270, 1.51180
H 3 WATER 55, 0.32780,-14.52138, -0.57823, -5.64191, 2.79270, 1.51180
O 1 WATER 56,-0.65560, 11.46841, 10.21624, 5.08562, 5.74940, 3.02360
H 2 WATER 56, 0.32780, 11.79256, 8.32574, 5.54779, 2.79270, 1.51180
H 3 WATER 56, 0.32780, 10.18907, 10.85529, 6.44487, 2.79270, 1.51180
O 1 WATER 57,-0.65560,-14.57856, 3.28217, 7.11856, 5.74940, 3.02360
H 2 WATER 57, 0.32780,-14.45851, 1.99275, 8.60707, 2.79270, 1.51180
H 3 WATER 57, 0.32780,-12.90785, 4.32667, 7.22043, 2.79270, 1.51180
O 1 WATER 58,-0.65560, 9.61840, -4.34151,-11.28386, 5.74940, 3.02360
H 2 WATER 58, 0.32780, 9.33561, -3.73033, -9.42937, 2.79270, 1.51180
H 3 WATER 58, 0.32780, 7.80337, -4.62522,-12.00346, 2.79270, 1.51180
O 1 WATER 59,-0.65560, 6.07309, 10.99660, 9.93018, 5.74940, 3.02360
H 2 WATER 59, 0.32780, 5.99114, 9.03094, 9.78140, 2.79270, 1.51180
H 3 WATER 59, 0.32780, 4.50605, 11.64427, 8.92142, 2.79270, 1.51180
O 1 WATER 60,-0.65560, 8.38259, 5.73615,-12.61241, 5.74940, 3.02360
H 2 WATER 60, 0.32780, 6.53867, 6.40087,-12.83776, 2.79270, 1.51180
H 3 WATER 60, 0.32780, 9.12034, 6.79283,-11.11848, 2.79270, 1.51180
O 1 WATER 61,-0.65560, -3.22021,-14.25479, 4.69407, 5.74940, 3.02360
H 2 WATER 61, 0.32780, -5.18927,-14.37712, 4.71675, 2.79270, 1.51180
H 3 WATER 61, 0.32780, -2.83479,-12.32029, 4.73652, 2.79270, 1.51180
O 1 WATER 62,-0.65560, -2.90202, -5.35553,-13.83506, 5.74940, 3.02360
H 2 WATER 62, 0.32780, -3.00088, -6.14356,-12.02899, 2.79270, 1.51180
H 3 WATER 62, 0.32780, -2.84160, -6.90291,-15.05761, 2.79270, 1.51180
O 1 WATER 63,-0.65560, 10.42449, 12.85556, -1.47123, 5.74940, 3.02360
H 2 WATER 63, 0.32780, 10.08534, 10.93303, -1.75669, 2.79270, 1.51180
H 3 WATER 63, 0.32780, 8.75044, 13.55282, -0.69402, 2.79270, 1.51180
O 1 WATER 64,-0.65560, -1.11838, 11.80810, 3.18477, 5.74940, 3.02360
H 2 WATER 64, 0.32780, -1.47068, 12.36401, 5.04474, 2.79270, 1.51180
H 3 WATER 64, 0.32780, -0.12604, 13.31549, 2.38746, 2.79270, 1.51180
O 1 WATER 65,-0.65560, -7.58768, 9.14788,-11.06083, 5.74940, 3.02360
H 2 WATER 65, 0.32780, -8.46154, 7.41141,-10.72361, 2.79270, 1.51180
H 3 WATER 65, 0.32780, -5.74981, 8.68868,-11.61224, 2.79270, 1.51180
O 1 WATER 66,-0.65560, -8.91391, 6.99439, 10.06714, 5.74940, 3.02360
H 2 WATER 66, 0.32780, -8.84745, 5.87541, 8.44353, 2.79270, 1.51180
H 3 WATER 66, 0.32780,-10.11402, 8.48922, 9.60038, 2.79270, 1.51180
O 1 WATER 67,-0.65560, 3.87672,-15.56086, 0.24682, 5.74940, 3.02360
H 2 WATER 67, 0.32780, 4.05595,-14.16759, 1.63223, 2.79270, 1.51180
H 3 WATER 67, 0.32780, 2.79185,-14.72370, -1.17265, 2.79270, 1.51180
O 1 WATER 68,-0.65560, 7.27749, -9.43941, -8.55847, 5.74940, 3.02360
H 2 WATER 68, 0.32780, 6.35185,-11.03041, -7.84814, 2.79270, 1.51180
H 3 WATER 68, 0.32780, 7.88665, -9.97205,-10.35788, 2.79270, 1.51180
O 1 WATER 69,-0.65560,-15.14431, 4.55540, 1.17107, 5.74940, 3.02360
H 2 WATER 69, 0.32780,-15.37766, 5.96027, -0.19441, 2.79270, 1.51180
H 3 WATER 69, 0.32780,-13.22263, 4.59898, 1.61591, 2.79270, 1.51180
O 1 WATER 70,-0.65560, -2.85520,-11.24912, -9.53268, 5.74940, 3.02360
H 2 WATER 70, 0.32780, -3.97287,-12.78771, -9.00712, 2.79270, 1.51180
H 3 WATER 70, 0.32780, -4.13731, -9.79105, -9.88321, 2.79270, 1.51180
O 1 WATER 71,-0.65560, 10.33797, 9.37484, -7.88224, 5.74940, 3.02360
H 2 WATER 71, 0.32780, 9.46694, 10.99008, -8.60680, 2.79270, 1.51180
H 3 WATER 71, 0.32780, 9.11254, 8.72834, -6.47760, 2.79270, 1.51180
O 1 WATER 72,-0.65560, -0.88116, -4.53755, 15.76562, 5.74940, 3.02360
H 2 WATER 72, 0.32780, -1.01671, -6.42685, 15.21352, 2.79270, 1.51180
H 3 WATER 72, 0.32780, -2.63784, -3.75582, 15.32332, 2.79270, 1.51180
O 1 WATER 73,-0.65560, -2.13555, -0.22174,-16.67796, 5.74940, 3.02360
H 2 WATER 73, 0.32780, -2.08342, 1.02553,-15.15013, 2.79270, 1.51180
H 3 WATER 73, 0.32780, -0.27687, -0.85287,-16.87714, 2.79270, 1.51180
O 1 WATER 74,-0.65560, 12.60873, -8.46765, 4.16079, 5.74940, 3.02360
H 2 WATER 74, 0.32780, 13.67855, -8.15619, 5.78903, 2.79270, 1.51180
H 3 WATER 74, 0.32780, 13.03722, -6.94798, 2.97771, 2.79270, 1.51180
O 1 WATER 75,-0.65560,-10.64756, -7.09466, 8.87206, 5.74940, 3.02360
H 2 WATER 75, 0.32780,-10.47610, -5.99123, 7.24550, 2.79270, 1.51180
H 3 WATER 75, 0.32780, -9.30319, -8.52256, 8.65660, 2.79270, 1.51180
O 1 WATER 76,-0.65560, 6.09626, -5.61833, 13.37465, 5.74940, 3.02360
H 2 WATER 76, 0.32780, 6.36692, -6.38660, 11.57767, 2.79270, 1.51180
H 3 WATER 76, 0.32780, 4.94653, -4.04207, 13.08107, 2.79270, 1.51180
O 1 WATER 77,-0.65560, -5.87030, 14.45725, -0.58532, 5.74940, 3.02360
H 2 WATER 77, 0.32780, -5.37258, 12.80176, -1.53626, 2.79270, 1.51180
H 3 WATER 77, 0.32780, -4.17409, 15.44006, -0.36257, 2.79270, 1.51180
O 1 WATER 78,-0.65560, -0.39329, 13.60475, -9.58403, 5.74940, 3.02360
H 2 WATER 78, 0.32780, 1.04993, 12.26190, -9.66497, 2.79270, 1.51180
H 3 WATER 78, 0.32780, -2.06217, 12.55877, -9.69992, 2.79270, 1.51180
O 1 WATER 79,-0.65560, -8.79810,-12.62655, 7.03688, 5.74940, 3.02360
H 2 WATER 79, 0.32780, -9.02649,-11.56763, 8.68587, 2.79270, 1.51180
H 3 WATER 79, 0.32780, -9.04281,-11.33182, 5.56840, 2.79270, 1.51180
O 1 WATER 80,-0.65560, -7.87449, 13.40812, -6.30324, 5.74940, 3.02360
H 2 WATER 80, 0.32780, -9.07659, 13.53842, -4.74418, 2.79270, 1.51180
H 3 WATER 80, 0.32780, -8.75418, 12.12045, -7.51184, 2.79270, 1.51180
O 1 WATER 81,-0.65560, -9.31143, 1.17952, 14.02336, 5.74940, 3.02360
H 2 WATER 81, 0.32780, -8.14493, -0.04099, 13.00243, 2.79270, 1.51180
H 3 WATER 81, 0.32780, -8.12969, 2.65802, 14.58029, 2.79270, 1.51180
O 1 WATER 82,-0.65560, 4.31711, 13.81931, 3.79034, 5.74940, 3.02360
H 2 WATER 82, 0.32780, 5.99163, 12.84101, 4.15312, 2.79270, 1.51180
H 3 WATER 82, 0.32780, 4.75281, 15.71150, 4.14027, 2.79270, 1.51180
O 1 WATER 83,-0.65560, 14.79179, -3.27937, -3.38261, 5.74940, 3.02360
H 2 WATER 83, 0.32780, 13.07029, -2.42337, -3.82573, 2.79270, 1.51180
H 3 WATER 83, 0.32780, 15.89157, -1.83224, -2.61518, 2.79270, 1.51180
O 1 WATER 84,-0.65560, 5.96871, 15.03022, -5.03729, 5.74940, 3.02360
H 2 WATER 84, 0.32780, 6.50798, 13.14787, -4.79519, 2.79270, 1.51180
H 3 WATER 84, 0.32780, 3.99697, 15.00196, -4.97323, 2.79270, 1.51180
O 1 WATER 85,-0.65560,-14.38796, -2.94073, 5.97992, 5.74940, 3.02360
H 2 WATER 85, 0.32780,-14.73286, -3.90135, 4.29145, 2.79270, 1.51180
H 3 WATER 85, 0.32780,-13.62205, -1.20857, 5.42705, 2.79270, 1.51180
O 1 WATER 86,-0.65560, 7.89906,-14.10981, -4.94898, 5.74940, 3.02360
H 2 WATER 86, 0.32780, 6.08952,-14.75337, -4.49722, 2.79270, 1.51180
H 3 WATER 86, 0.32780, 7.68576,-12.17044, -5.24223, 2.79270, 1.51180
O 1 WATER 87,-0.65560, -9.54371, -6.15868,-12.34335, 5.74940, 3.02360
H 2 WATER 87, 0.32780, -7.99361, -5.02202,-11.89852, 2.79270, 1.51180
H 3 WATER 87, 0.32780,-10.04405, -7.01821,-10.63938, 2.79270, 1.51180
O 1 WATER 88,-0.65560, -7.62425, 12.26759, 7.95818, 5.74940, 3.02360
H 2 WATER 88, 0.32780, -7.67558, 10.85968, 6.57694, 2.79270, 1.51180
H 3 WATER 88, 0.32780, -7.45311, 11.29313, 9.66517, 2.79270, 1.51180
O 1 WATER 89,-0.65560,-10.15418,-11.06495, -7.71032, 5.74940, 3.02360
H 2 WATER 89, 0.32780, -9.70223, -9.20741, -7.22251, 2.79270, 1.51180
H 3 WATER 89, 0.32780, -8.75372,-12.16437, -6.86022, 2.79270, 1.51180
O 1 WATER 90,-0.65560,-14.37555, -8.47584, -2.95891, 5.74940, 3.02360
H 2 WATER 90, 0.32780,-12.41232, -8.38336, -2.78619, 2.79270, 1.51180
H 3 WATER 90, 0.32780,-15.05766, -7.13545, -1.68190, 2.79270, 1.51180
O 1 WATER 91,-0.65560, 9.46416, -9.38274, 9.84752, 5.74940, 3.02360
H 2 WATER 91, 0.32780, 8.05709, -8.66876, 8.66301, 2.79270, 1.51180
H 3 WATER 91, 0.32780, 9.17315, -8.47953, 11.57731, 2.79270, 1.51180
O 1 WATER 92,-0.65560,-13.29475, -0.20361,-10.21525, 5.74940, 3.02360
H 2 WATER 92, 0.32780,-12.80525, 1.58096,-10.89963, 2.79270, 1.51180
H 3 WATER 92, 0.32780,-11.84342, -1.39290,-10.82505, 2.79270, 1.51180
O 1 WATER 93,-0.65560, 0.75237, 13.72871, 8.56202, 5.74940, 3.02360
H 2 WATER 93, 0.32780, 0.07064, 12.23382, 9.65436, 2.79270, 1.51180
H 3 WATER 93, 0.32780, 1.58955, 12.86820, 6.99635, 2.79270, 1.51180
O 1 WATER 94,-0.65560, -3.96848,-15.69479, -0.90261, 5.74940, 3.02360
H 2 WATER 94, 0.32780, -3.52298,-13.93025, -1.66458, 2.79270, 1.51180
H 3 WATER 94, 0.32780, -2.24635,-16.41961, -0.26893, 2.79270, 1.51180
O 1 WATER 95,-0.65560, 14.34873, 0.38440, 8.47896, 5.74940, 3.02360
H 2 WATER 95, 0.32780, 15.27444, -0.92503, 7.32955, 2.79270, 1.51180
H 3 WATER 95, 0.32780, 14.82008, 2.14347, 7.71993, 2.79270, 1.51180
O 1 WATER 96,-0.65560,-14.94048, 6.38099, -4.92023, 5.74940, 3.02360
H 2 WATER 96, 0.32780,-13.02205, 6.10312, -5.28776, 2.79270, 1.51180
H 3 WATER 96, 0.32780,-15.63500, 4.58684, -4.48282, 2.79270, 1.51180
O 1 WATER 97,-0.65560, -9.21041, 4.16544,-13.65865, 5.74940, 3.02360
H 2 WATER 97, 0.32780, -7.36571, 3.56634,-13.29697, 2.79270, 1.51180
H 3 WATER 97, 0.32780,-10.35173, 2.94393,-12.61082, 2.79270, 1.51180
O 1 WATER 98,-0.65560, 16.53315, 1.79989, -0.28471, 5.74940, 3.02360
H 2 WATER 98, 0.32780, 15.00083, 2.55741, -1.27002, 2.79270, 1.51180
H 3 WATER 98, 0.32780, 15.77216, 1.16804, 1.42243, 2.79270, 1.51180
O 1 WATER 99,-0.65560, 10.80976,-13.13016, 0.07021, 5.74940, 3.02360
H 2 WATER 99, 0.32780, 10.15471,-11.38677, -0.58105, 2.79270, 1.51180
H 3 WATER 99, 0.32780, 9.22306,-14.00527, 0.85074, 2.79270, 1.51180
O 1 WATER 100,-0.65560, 2.30109,-15.48902, 6.08985, 5.74940, 3.02360
H 2 WATER 100, 0.32780, 4.05840,-14.95794, 6.81266, 2.79270, 1.51180
H 3 WATER 100, 0.32780, 1.12995,-13.93592, 6.41999, 2.79270, 1.51180
O 1 WATER 101,-0.65560, -4.08455,-12.63713, 10.58029, 5.74940, 3.02360
H 2 WATER 101, 0.32780, -2.64459,-12.59148, 9.23229, 2.79270, 1.51180
H 3 WATER 101, 0.32780, -3.54395,-11.31408, 11.94041, 2.79270, 1.51180
$END
