1.1 --- a/Orig/Molecules.8.txt Tue Nov 22 15:21:38 2016 +0100
1.2 +++ b/Orig/Molecules.8.txt Tue Nov 22 19:30:15 2016 +0100
1.3 @@ -1,90 +1,90 @@
1.4 -10 0.00362222
1.5 -11 0.00398
1.6 -12 0.0039
1.7 -13 0.00376364
1.8 -14 0.00443333
1.9 -15 0.00385
1.10 -16 0.00471301
1.11 -17 0.00424035
1.12 -18 0.00488602
1.13 -19 0.00442644
1.14 -20 0.00477781
1.15 -21 0.0049817
1.16 -22 0.00530661
1.17 -23 0.00555603
1.18 -24 0.00541107
1.19 -25 0.00556826
1.20 -26 0.00552901
1.21 -27 0.00589544
1.22 -28 0.00589352
1.23 -29 0.00624727
1.24 -30 0.00600751
1.25 -31 0.00614257
1.26 -32 0.00615823
1.27 -33 0.0065738
1.28 -34 0.00686808
1.29 -35 0.00691319
1.30 -36 0.00721727
1.31 -37 0.007503
1.32 -38 0.00775833
1.33 -39 0.00737915
1.34 -40 0.00761581
1.35 -41 0.00709501
1.36 -42 0.00877533
1.37 -43 0.00895025
1.38 -44 0.00885031
1.39 -45 0.0107127
1.40 -46 0.00855909
1.41 -47 0.00934234
1.42 -48 0.0100792
1.43 -49 0.0103586
1.44 -50 0.0081799
1.45 -51 0.00952556
1.46 -52 0.0104142
1.47 -53 0.0111808
1.48 -54 0.0115229
1.49 -55 0.0116895
1.50 -56 0.0101384
1.51 -57 0.0104727
1.52 -58 0.0117689
1.53 -59 0.0150443
1.54 -60 0.0128877
1.55 -61 0.0178024
1.56 -62 0.0215446
1.57 -63 0.016072
1.58 -64 0.0139744
1.59 -65 0.01676
1.60 -66 0.0153436
1.61 -67 0.0118056
1.62 -68 0.0083902
1.63 -69 0.0108595
1.64 -70 0.0118519
1.65 -71 0.0107095
1.66 -72 0.0100633
1.67 -73 0.0127556
1.68 -74 0.00794769
1.69 -75 0.0119556
1.70 -76 0.0146121
1.71 -77 0.0112273
1.72 -78 0.0101306
1.73 -79 0.0111788
1.74 -80 0.0128524
1.75 -81 0.0191867
1.76 -82 0.0192524
1.77 -83 0.0171933
1.78 -84 0.0119861
1.79 -85 0.0176111
1.80 -86 0.0241222
1.81 -87 0.0224167
1.82 -88 0.0201778
1.83 -89 0.00863333
1.84 -90 0.0208833
1.85 -91 0.0171949
1.86 -92 0.0282278
1.87 -93 0.022975
1.88 -94 0.0094
1.89 -95 0.0108111
1.90 -96 0.0197267
1.91 -97 0.0200444
1.92 -98 0.0239333
1.93 -99 0.01085
1.94 +10 0.00347222
1.95 +11 0.00402
1.96 +12 0.00381852
1.97 +13 0.0036697
1.98 +14 0.00433333
1.99 +15 0.00386481
1.100 +16 0.00538049
1.101 +17 0.0041386
1.102 +18 0.00475054
1.103 +19 0.0044069
1.104 +20 0.00474601
1.105 +21 0.00486618
1.106 +22 0.0052365
1.107 +23 0.00538474
1.108 +24 0.00526907
1.109 +25 0.00536762
1.110 +26 0.00546651
1.111 +27 0.00566448
1.112 +28 0.00588305
1.113 +29 0.00599778
1.114 +30 0.00584824
1.115 +31 0.00601838
1.116 +32 0.00599626
1.117 +33 0.00580209
1.118 +34 0.00603372
1.119 +35 0.00610694
1.120 +36 0.00637442
1.121 +37 0.00660212
1.122 +38 0.00682189
1.123 +39 0.00659907
1.124 +40 0.0067507
1.125 +41 0.00622132
1.126 +42 0.00763987
1.127 +43 0.00780249
1.128 +44 0.00781027
1.129 +45 0.00932698
1.130 +46 0.00753121
1.131 +47 0.00821862
1.132 +48 0.00913774
1.133 +49 0.00935679
1.134 +50 0.00738529
1.135 +51 0.00858611
1.136 +52 0.00927432
1.137 +53 0.010426
1.138 +54 0.0105454
1.139 +55 0.010831
1.140 +56 0.00934802
1.141 +57 0.00988242
1.142 +58 0.0109288
1.143 +59 0.0133333
1.144 +60 0.0114246
1.145 +61 0.0155173
1.146 +62 0.0186491
1.147 +63 0.014178
1.148 +64 0.0123674
1.149 +65 0.014428
1.150 +66 0.0144308
1.151 +67 0.0109037
1.152 +68 0.00829216
1.153 +69 0.010031
1.154 +70 0.0113333
1.155 +71 0.0096381
1.156 +72 0.0100433
1.157 +73 0.0115389
1.158 +74 0.00750509
1.159 +75 0.0113667
1.160 +76 0.0133394
1.161 +77 0.0104788
1.162 +78 0.00922778
1.163 +79 0.0102848
1.164 +80 0.0117452
1.165 +81 0.01706
1.166 +82 0.0171619
1.167 +83 0.0153733
1.168 +84 0.0111972
1.169 +85 0.0159889
1.170 +86 0.0206444
1.171 +87 0.02035
1.172 +88 0.0177111
1.173 +89 0.00801333
1.174 +90 0.0184111
1.175 +91 0.0157256
1.176 +92 0.0239944
1.177 +93 0.0203417
1.178 +94 0.0088
1.179 +95 0.0103444
1.180 +96 0.0188667
1.181 +97 0.0182833
1.182 +98 0.0224333
1.183 +99 0.0102