diff -r c04b029e623a -r fcb190fd9f56 Orig/Molecules.16.txt --- a/Orig/Molecules.16.txt Tue Nov 22 15:21:38 2016 +0100 +++ b/Orig/Molecules.16.txt Tue Nov 22 19:30:15 2016 +0100 @@ -1,83 +1,83 @@ -17 0.00598246 -18 0.00633118 -19 0.00615402 -20 0.00641676 -21 0.00651908 -22 0.00684749 -23 0.00685846 -24 0.007018 -25 0.00716316 -26 0.00729213 -27 0.00745774 -28 0.00772876 -29 0.00784202 -30 0.00805273 -31 0.00842222 -32 0.00847537 -33 0.00952222 -34 0.00949043 -35 0.00969127 -36 0.010043 -37 0.0103157 -38 0.0107507 -39 0.0106857 -40 0.0109116 -41 0.0106991 -42 0.0118399 -43 0.0116813 -44 0.011622 -45 0.0123581 -46 0.0126685 -47 0.0123943 -48 0.0131893 -49 0.0133457 -50 0.0127309 -51 0.0134522 -52 0.0150284 -53 0.0142254 -54 0.0146606 -55 0.0149024 -56 0.013665 -57 0.0137624 -58 0.0148932 -59 0.0197308 -60 0.0176807 -61 0.0246768 -62 0.0288649 -63 0.02005 -64 0.0175171 -65 0.0186013 -66 0.0180474 -67 0.0163694 -68 0.0162941 -69 0.0164964 -70 0.017263 -71 0.0169762 -72 0.01469 -73 0.0157778 -74 0.0167954 -75 0.0162389 -76 0.0173212 -77 0.0170606 -78 0.0175944 -79 0.0189242 -80 0.0186143 -81 0.01926 -82 0.0205238 -83 0.0207133 -84 0.0190083 +17 0.00621754 +18 0.00653871 +19 0.0063046 +20 0.00658234 +21 0.0066025 +22 0.00697709 +23 0.00695897 +24 0.00707253 +25 0.00718708 +26 0.0073571 +27 0.00747262 +28 0.0079341 +29 0.0078404 +30 0.00815482 +31 0.00856603 +32 0.00862922 +33 0.00867273 +34 0.00879897 +35 0.00892272 +36 0.00932726 +37 0.00953233 +38 0.0100297 +39 0.0100465 +40 0.0103152 +41 0.00996054 +42 0.0113724 +43 0.0109219 +44 0.0110579 +45 0.011859 +46 0.0120379 +47 0.0119381 +48 0.012894 +49 0.013179 +50 0.0126147 +51 0.0132467 +52 0.0149579 +53 0.0140915 +54 0.0145739 +55 0.0151595 +56 0.0134605 +57 0.0137115 +58 0.0147446 +59 0.0187423 +60 0.0169662 +61 0.0230536 +62 0.0272572 +63 0.019664 +64 0.0170713 +65 0.0186613 +66 0.01815 +67 0.0165231 +68 0.0198397 +69 0.0165 +70 0.0171889 +71 0.0163476 +72 0.0147533 +73 0.0154444 +74 0.020369 +75 0.0164167 +76 0.0167485 +77 0.0172455 +78 0.01915 +79 0.0188758 +80 0.0190524 +81 0.0193467 +82 0.0206714 +83 0.02088 +84 0.0202389 85 0.0192167 -86 0.0203556 -87 0.0188833 -88 0.0243889 -89 0.01836 -90 0.0230722 -91 0.0207462 -92 0.0223111 -93 0.0205417 -94 0.0208333 -95 0.0190333 -96 0.0198933 -97 0.02035 -98 0.0249333 -99 0.0190667 +86 0.0198667 +87 0.0186 +88 0.0238556 +89 0.01886 +90 0.0234889 +91 0.0214462 +92 0.0227389 +93 0.0202 +94 0.0221667 +95 0.0191444 +96 0.0202267 +97 0.0241333 +98 0.0252 +99 0.0190333