20210129

This is an update using the rules from January 29, 2020:

2015: Critical Evaluation of Thermochemical Properties of C-1-C-4 Species: Updated Group-Contributions to Estimate Thermochemical Properties
2018: Extensive Theoretical Study of the Thermochemical Properties of Unsaturated Hydrocarbons and Allylic and Super-Allylic Radicals: The Development and Optimization of Group Additivity Values

c ecriture lineaire version octobre 85c groupes,corrections cycles et table 12c (cbf ajoutes)g 1 1 1 c-(h)/3-(c) 0 0.0 3.0 1 1.0j73 1 1 2 1 -10.010 1 30.290 1 7.74 9.24 10.62 12.84 14.59 14.77 17.58 0 j73 1 1 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 2 1 c-(c/b)(h)/3 0 0.0 3.0 1 1.0j73 1 2 2 5 -10.000 5 30.280 5 6.08 7.99 9.72 11.19 13.49 15.29 0.00 0 j73 1 2 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 3 1 c-(c/d)(h)/3 0 0.0 3.0 1 1.0j73 1 3 2 2 -10.440 2 33.930 2 4.69 5.67 6.74 7.80 9.66 11.15 13.63 0 j73 1 3 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 4 1 c-(c/t)(h)/3 0 0.0 3.0 1 1.0j73 1 4 2 2 -10.080 2 30.410 2 6.19 7.84 9.40 10.79 13.02 14.77 17.58 0 j73 1 4 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 5 1 c-(h)/2-(c)/2 0 0.0 1.0 1 1.0j73 1 5 2 1 -5.000 1 9.650 1 5.59 7.08 8.43 9.53 11.23 12.48 14.25 0 j73 1 5 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 6 1 c-(h)-(c)/3 0 0.0 3.0 1 1.0j73 1 6 2 1 -2.140 1 -11.430 1 4.90 6.73 8.01 8.81 9.87 10.43 11.17 0 j73 1 6 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 7 1 c-(c)/4 0 0.0 1.0 1 1.0j73 1 7 2 1 0.100 1 -34.990 1 4.01 5.62 7.08 8.42 10.67 11.43 8.12 0 j73 1 7 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 8 1 c/d-(h)/2 0 0.0 1.0 1 1.0j73 1 8 2 1 5.950 1 27.230 1 5.33 6.46 7.52 8.45 9.96 11.12 13.03 0 j73 1 8 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 9 1 c/d-(h)-(c) 0 0.0 1.0 1 1.0j73 1 9 2 1 9.190 1 4.510 1 5.55 7.03 8.29 9.29 10.78 11.84 13.41 0 j73 1 9 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 10 1 c/d-(c)/2 0 0.0 1.0 1 1.0j73 1 10 2 1 11.980 1 -18.210 1 5.33 7.35 8.92 10.04 11.56 12.52 13.76 0 j73 1 10 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 11 1 c/d-(c/d)-(h) 0 0.0 1.0 1 1.0j73 1 11 2 1 7.020 1 6.680 1 4.38 5.85 6.95 7.71 8.67 9.26 10.14 0 j73 1 11 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 12 1 c/d-(c/d)-(c) 0 0.0 1.0 1 1.0j73 1 12 2 1 8.789 1 -14.655 2 4.20 5.37 5.93 6.18 6.50 6.62 6.72 0 j73 1 12 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 13 1 c/d-(c/b)-(h) 0 0.0 1.0 1 1.0j73 1 13 2 1 6.757 1 6.628 1 4.43 5.79 6.75 7.42 8.35 8.99 9.98 0 j73 1 13 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 14 1 c/d-(c/b)-(c) 0 0.0 1.0 1 1.0j73 1 14 2 1 9.068 2 -12.418 2 3.80 4.77 5.33 5.58 5.90 6.02 6.12 0 j73 1 14 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 15 1 c/d-(c/t)-(h) 0 0.0 1.0 1 1.0j73 1 15 2 1 6.757 1 6.628 1 4.43 5.79 6.75 7.42 8.35 8.99 9.98 0 j73 1 15 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 16 1 c/d-(c/b)/2 0 0.0 1.0 1 1.0j73 1 16 2 1 7.857 5 -12.700 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 16 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 17 1 c/d-(c/d)/2 0 0.0 1.0 1 1.0j73 1 17 2 1 4.600 5 -16.500 0 4.70 6.13 6.87 7.10 7.20 7.16 7.06 0 j73 1 17 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 18 1 c-(c/d)-(c)-(h)/2 0 0.0 1.0 1 1.0j73 1 18 2 1 -5.480 1 13.26 1 3.98 5.00 5.94 6.73 8.03 8.98 10.56 0 j73 1 18 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 19 1 c-(c/d)/2-(h)/2 0 0.0 1.0 1 1.0j73 1 19 2 1 -4.830 2 17.09 2 2.12 2.73 3.34 3.91 4.89 5.66 6.93 0 j73 1 19 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 20 1 c-(c/d)-(c/b)-(h)/2 0 0.0 1.0 1 1.0j73 1 20 2 1 -4.290 2 10.200 2 4.70 6.80 8.40 9.60 11.30 12.60 14.40 0 j73 1 20 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 21 1 c-(c/t)-(c)-(h)/2 0 0.0 1.0 1 1.0j73 1 21 2 1 -4.707 1 10.227 1 5.01 6.56 7.93 9.08 10.86 12.19 14.20 0 j73 1 21 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 22 1 c-(c/b)-(c)-(h)/2 0 0.0 1.0 1 1.0j73 1 22 2 1 -5.099 1 10.177 1 6.12 7.61 8.98 10.01 11.49 12.54 13.76 0 j73 1 22 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 23 1 c-(c/d)-(c)/2-(h) 0 0.0 1.0 1 1.0j73 1 23 2 1 -2.290 2 -8.150 2 3.47 4.58 5.35 5.83 6.51 6.88 7.53 0 j73 1 23 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 24 1 c-(c/t)-(c)/2-(h) 0 0.0 1.0 1 1.0j73 1 24 2 1 -0.755 2 -10.918 2 4.17 5.61 6.85 7.78 9.10 9.90 11.12 0 j73 1 24 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 25 1 c-(c/b)-(c)/2-(h) 0 0.0 1.0 1 1.0j73 1 25 2 1 -1.080 2 -11.470 2 5.36 6.66 7.90 8.75 9.73 10.25 10.68 0 j73 1 25 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 26 1 c-(c/d)-(c)/3 0 0.0 1.0 1 1.0j73 1 26 2 1 5.288 2 -35.897 2 2.19 4.25 5.64 6.47 7.13 7.17 6.44 0 j73 1 26 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 27 1 c-(c/b)-(c)/3 0 0.0 1.0 1 1.0j73 1 27 2 1 4.368 2 -35.171 2 4.37 6.79 8.09 8.78 9.19 8.96 7.63 0 j73 1 27 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 28 1 c/t-(h) 0 0.0 1.0 1 1.0j73 1 28 2 1 27.121 1 24.363 1 5.39 5.99 6.49 6.87 7.47 7.96 8.85 0 j73 1 28 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 29 1 c/t-(c) 0 0.0 1.0 1 1.0j73 1 29 2 1 27.503 1 6.289 1 3.16 3.48 3.81 4.09 4.60 4.92 6.35 0 j73 1 29 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 30 1 c/t-(c/d) 0 0.0 1.0 1 1.0j73 1 30 2 1 29.013 2 9.539 2 2.56 3.54 3.50 4.92 5.34 5.50 5.80 0 j73 1 30 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 31 1 c/t-(c/b) 0 0.0 1.0 1 1.0j73 1 31 2 2 28.855 1 4.246 1 2.43 3.54 3.50 4.92 5.34 5.50 5.80 0 j73 1 31 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 32 1 c/b-(h)-(c/b)/2 0 0.0 1.0 1 1.0j73 1 32 2 1 3.300 1 11.544 1 3.25 4.44 5.46 6.30 7.54 8.41 9.73 0 j73 1 32 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 33 1 c/b-(c)-(c/b)/2 0 0.0 1.0 1 1.0j73 1 33 2 1 5.649 1 -8.509 1 2.33 2.81 3.35 3.82 4.63 5.11 5.65 0 j73 1 33 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 34 1 c/b-(c/d)-(c/b)/2 0 0.0 1.0 1 1.0j73 1 34 2 1 5.775 1 -8.088 1 3.37 3.97 4.38 4.72 5.28 5.61 5.75 0 j73 1 34 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 35 1 c/b-(c/t)-(c/b)/2 0 0.0 1.0 1 1.0j73 1 35 2 1 5.775 1 -8.088 1 3.37 3.97 4.38 4.72 5.28 5.61 5.75 0 j73 1 35 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 36 1 c/b-(c/b)/3 0 0.0 1.0 1 1.0j73 1 36 2 1 5.176 1 -8.738 1 3.14 4.22 4.89 5.27 5.76 5.95 6.05 0 j73 1 36 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 37 1 c/t-(c/t) 0 0.0 1.0 1 1.0j73 1 37 2 5 28.855 5 6.198 0 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 1 37 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 38 1 c-(c)/3(c/t) 0 0.0 1.0 1 1.0j73 1 38 2 5 4.590 5 -35.720 5 3.95 6.13 7.36 8.12 8.77 8.76 8.12 0 j73 1 38 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 1 39 1 c/bf-(c/bf) 0 0.0 1.0 2 1.0m85 1 39 2 2 4.800 2 -5.000 2 3.00 3.70 4.20 4.60 5.20 5.50 0.00 2 m85 1 39 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0m8 1 40 1 c/bf-(c/bf)/2 0 0.0 1.0 2 1.0m85 1 40 2 2 3.700 2 -5.000 2 3.00 3.70 4.20 4.60 5.20 5.50 0.00 2 m85 1 40 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0m8 1 41 1 c/bf-(c/bf)/3 0 0.0 1.0 2 1.0m85 1 41 2 2 1.500 2 1.400 2 2.00 2.90 3.50 4.00 4.70 5.10 0.00 2 m85 1 41 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0m8 1 42 1 c-(c/b)-(c/d)-(c)-(h) 0 0.0 1.0 2 1.0f03 1 42 2 2 -4.450 2 -11.77 2 4.50 6.57 8.07 8.89 9.88 10.39 10.79 2 f03 1 42 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0m8 2 1 1 co-(co)-(c) 0 0.0 1.0 1 1.0j73 2 1 2 20 -28.982 5 15.800 5 5.99 7.03 7.79 8.39 9.30 9.78 0.00 0 j73 2 1 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 2 1 co-(o)-(c/d) 0 0.0 1.0 1 1.0j73 2 2 2 20 -32.671 6 14.956 5 5.87 6.16 7.39 7.68 8.79 9.42 0.00 0 j73 2 2 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 3 1 co-(o)-(c/b) 0 0.0 1.0 1 1.0j73 2 3 2 20 -29.869 5 15.100 5 2.18 2.75 3.98 5.03 6.29 7.06 0.00 0 j73 2 3 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 4 1 co-(o)-(c) 0 0.0 1.0 1 1.0j73 2 4 2 20 -32.793 1 14.956 1 5.87 6.70 7.45 8.02 8.87 9.36 10.00 0 j73 2 4 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 5 1 co-(o)-(h) 0 0.0 1.0 1 1.0j73 2 5 2 20 -29.723 3 35.133 3 6.93 7.87 8.82 9.68 11.16 12.20 0.00 0 j73 2 5 3 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 6 1 co-(c/d)-(h) 0 0.0 1.0 1 1.0j73 2 6 2 3 -30.337 5 35.400 5 5.81 7.22 9.50 11.65 15.08 17.84 0.00 0 j73 2 6 3 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 7 1 co-(c/b)/2 0 0.0 1.0 1 1.0j73 2 7 2 20 -26.284 5 9.500 5 5.26 6.77 7.67 8.48 9.62 9.85 0.00 0 j73 2 7 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 8 1 co-(c/b)-(c) 0 0.0 1.0 1 1.0j73 2 8 2 20 -35.560 6 12.300 5 8.29 8.98 9.93 10.42 10.83 11.00 0.00 0 j73 2 8 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 9 1 co-(c/b)-(h) 0 0.0 1.0 1 1.0j73 2 9 2 3 -28.996 6 35.400 5 8.01 10.56 11.65 14.21 16.38 17.68 0.00 0 j73 2 9 3 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 10 1 co-(c)/2 0 0.0 1.0 1 1.0j73 2 10 2 20 -31.500 1 15.140 1 5.59 6.09 6.81 7.48 8.54 9.14 0.00 0 j73 2 10 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 11 1 co-(c)-(h) 0 0.0 1.0 1 1.0j73 2 11 2 3 -29.340 3 34.450 3 6.72 7.71 8.77 9.90 11.45 12.63 0.00 0 j73 2 11 3 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 12 1 co-(co)(h) 0 0.0 1.0 1 1.0j73 2 12 2 20 -25.300 5 21.300 5 6.72 7.83 8.90 9.89 11.43 12.12 0.00 0 j73 2 12 3 0 0 0 1 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 13 1 co-(co)(o) 0 0.0 1.0 1 1.0j73 2 13 2 20 -29.570 5 17.200 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 2 13 3 0 0 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 14 1 o-(c/b)(co) 0 0.0 1.0 1 1.0j73 2 14 2 20 -39.904 5 10.200 5 2.06 2.70 3.11 3.42 3.88 4.18 0.00 0 j73 2 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 15 1 o-(co)/2 0 0.0 1.0 1 1.0j73 2 15 2 20 -46.500 6 8.550 5 3.19 4.01 4.27 4.58 5.15 5.41 0.00 0 j73 2 15 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 16 1 o-(co)-(o) 0 0.0 1.0 1 1.0j73 2 16 2 1 -19.000 5 8.200 5 0.36 1.50 2.30 2.84 3.65 4.14 0.00 0 j73 2 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 17 1 o-(co)-(c/d) 0 0.0 1.0 1 1.0j73 2 17 2 20 -47.319 5 3.800 5 1.44 2.98 3.98 4.49 4.97 5.20 0.00 0 j73 2 17 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 18 1 o-(co)-(c) 0 0.0 1.0 1 1.0j73 2 18 2 20 -45.130 1 8.609 5 2.82 3.79 4.38 4.73 4.91 5.03 0.00 0 j73 2 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 19 1 o-(co)-(h) 0 0.0 1.0 1 1.0j73 2 19 2 20 -58.136 1 24.303 5 3.88 4.98 5.80 6.34 7.17 7.75 8.92 0 j73 2 19 3 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 20 1 o-(o)-(c) 0 0.0 1.0 1 1.0j73 2 20 2 1 -5.100 2 9.400 1 3.70 3.70 3.70 3.70 4.20 4.20 4.80 0 j73 2 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 21 1 o-(o)/2 0 0.0 1.0 1 1.0j73 2 21 2 2 14.700 2 9.400 2 3.70 3.70 3.70 3.70 4.20 4.20 4.80 0 j73 2 21 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 22 1 o-(o)-(h) 0 0.0 1.0 1 1.0j73 2 22 2 1 -17.266 1 27.850 5 5.17 5.79 6.28 6.66 7.15 7.51 8.17 0 j73 2 22 3 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 23 1 o-(c/d)/2 0 0.0 1.0 1 1.0j73 2 23 2 20 -33.283 1 10.100 5 2.70 3.19 3.53 3.86 4.40 4.73 0.00 0 j73 2 23 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 24 1 o-(c/d)-(c) 0 0.0 1.0 1 1.0j73 2 24 2 20 -30.903 1 9.700 5 3.04 3.32 3.50 3.70 4.19 4.53 0.00 0 j73 2 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 25 1 o-(c/b)/2 0 0.0 1.0 1 1.0j73 2 25 2 20 -18.557 5 7.950 5 1.09 1.22 1.50 1.99 2.85 3.51 0.00 0 j73 2 25 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 26 1 o-(c/b)-(c) 0 0.0 1.0 1 1.0j73 2 26 2 20 -22.115 5 11.900 5 0.62 0.72 1.18 1.78 2.84 3.58 0.00 0 j73 2 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 27 1 o-(c/b)-(h) 0 0.0 1.0 1 1.0j73 2 27 2 3 -38.303 3 29.032 3 4.34 4.50 4.80 5.20 6.00 6.60 0.00 0 j73 2 27 3 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 28 1 o-(c)/2 0 0.0 1.0 1 1.0j73 2 28 2 20 -24.234 1 7.008 1 4.43 4.73 4.73 4.83 5.43 5.63 0.00 0 j73 2 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 29 1 o-(c)-(h) 0 0.0 1.0 1 1.0j73 2 29 2 1 -38.100 1 30.090 1 4.60 4.89 4.82 5.35 6.46 7.25 7.44 0 j73 2 29 3 0 0 0 0 0 0 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0j7 2 30 1 c/d-(co)-(o) 0 0.0 1.0 1 1.0j73 2 30 2 20 11.600 5 -12.600 5 5.59 7.00 7.48 7.75 8.02 8.13 0.00 0 j73 2 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 31 1 c/d-(co)-(c) 0 0.0 1.0 1 1.0j73 2 31 2 20 7.500 5 -11.800 5 5.48 6.98 7.41 7.64 8.01 8.20 0.00 0 j73 2 31 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 32 1 c/d-(co)-(h) 0 0.0 1.0 1 1.0j73 2 32 2 20 7.718 7 8.409 5 3.73 5.00 5.42 5.78 6.53 7.19 0.00 0 j73 2 32 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 33 1 c/d-(o)-(c/d) 0 0.0 1.0 1 1.0j73 2 33 2 3 6.757 5 6.628 5 4.43 5.79 6.75 7.42 8.35 8.99 9.98 0 j73 2 33 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 34 1 c/d-(o)-(c) 0 0.0 1.0 1 1.0j73 2 34 2 3 10.547 5 -12.148 5 3.61 4.13 4.51 4.78 5.32 5.60 0.00 0 j73 2 34 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 35 1 c/d-(o)-(h) 0 0.0 1.0 1 1.0j73 2 35 2 3 8.679 3 7.897 3 4.48 5.03 5.81 6.50 7.65 8.45 9.62 0 j73 2 35 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 36 1 c/b-(co)-(c/b)/2 0 0.0 1.0 1 1.0j73 2 36 2 20 3.700 7 -7.700 5 2.67 3.14 3.68 4.15 4.96 5.44 0.00 0 j73 2 36 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 37 1 c/b-(o)-(c/b)/2 0 0.0 1.0 1 1.0j73 2 37 2 20 -1.135 5 -10.447 1 3.79 5.30 6.20 6.60 6.90 6.90 0.00 0 j73 2 37 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 38 1 c-(co)/2-(h)/2 0 0.0 1.0 1 1.0j73 2 38 2 20 -7.600 5 11.300 5 3.83 6.37 7.68 9.03 10.86 12.36 0.00 0 j73 2 38 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 39 1 c-(co)-(c)/2-(h) 0 0.0 1.0 1 1.0j73 2 39 2 20 -0.060 1 -12.000 5 2.92 4.99 6.50 7.54 8.88 9.77 0.00 0 j73 2 39 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 40 1 c-(co)-(c)-(h)/2 0 0.0 1.0 1 1.0j73 2 40 2 20 -5.410 1 9.020 1 5.62 6.89 8.01 9.35 10.99 12.19 14.07 0 j73 2 40 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 41 1 c-(co)-(c)/3 0 0.0 1.0 1 1.0j73 2 41 2 20 5.718 5 -33.000 5 2.32 4.38 5.70 6.49 7.27 7.57 0.00 0 j73 2 41 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 42 1 c-(co)-(h)/3 0 0.0 3.0 1 1.0j73 2 42 2 3 -10.310 3 30.800 3 6.47 8.03 9.48 10.59 13.02 12.68 14.26 0 j73 2 42 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 43 1 c-(o)/2-(c)/2 0 0.0 1.0 1 1.0j73 2 43 2 20 -12.798 5 -35.800 5 1.59 3.95 6.20 7.39 7.62 8.48 0.00 0 j73 2 43 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 2 44 1 c-(o)/2-(c)-(h) 0 0.0 1.0 1 1.0j73 2 44 2 5 -13.806 5 -13.100 5 2.22 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7.84 9.40 10.79 13.02 14.77 0.00 0 j73 5 27 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 28 1 c-(c)-('so2')(h)/2 0 0.0 1.0 1 1.0j73 5 28 2 1 -6.459 5 9.400 5 4.09 5.97 7.54 8.80 10.65 11.93 0.00 0 j73 5 28 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 29 1 c-(c)/2-('so2')(h) 0 0.0 1.0 1 1.0j73 5 29 2 1 -3.350 5 -12.000 5 4.42 6.25 7.56 8.48 9.64 10.30 0.00 0 j73 5 29 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 30 1 c-(c)/3-('so2') 0 0.0 1.0 1 1.0j73 5 30 2 1 0.360 5 -34.500 5 2.32 4.38 5.70 6.49 7.27 7.46 0.00 0 j73 5 30 3 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 31 1 c-(c/d)-('so2')(h)/2 0 0.0 1.0 1 1.0j73 5 31 2 1 -7.047 5 10.500 5 4.86 6.81 8.35 9.58 11.27 12.54 0.00 0 j73 5 31 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 32 1 c-(c/b)-('so2')(h)/2 0 0.0 1.0 1 1.0j73 5 32 2 1 -7.121 5 9.600 5 3.71 6.57 8.28 9.79 11.89 13.20 0.00 0 j73 5 32 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 33 1 c/b-('so2')-(c/b)/2 0 0.0 1.0 1 1.0j73 5 33 2 1 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6.53 6.83 8.34 0.00 0 j73 5 51 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j7 5 52 1 'so2'-(n)/2 0 0.0 1.0 1 1.0j73 5 52 2 3 -31.560 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 52 3 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 0j7 5 53 1 n-('so2')(c)/2 0 0.0 1.0 1 1.0j73 5 53 2 1 -20.400 0 0.000 5 6.02 6.35 7.54 8.23 9.03 9.19 0.00 0 j73 5 53 3 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0j7 5 54 1 c/b-('so2n3')-(c/b)/2 0 0.0 2.0 1 1.0j73 5 54 2 17 74.600 0 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 54 3 0 0 0 1 0 0 0 0 0 0 0 0 3 2 0 0 1 0 0 0 0 0 0j7 5 55 1 so-(c/b)(c) 0 0.0 1.0 1 1.0j73 5 55 2 0 -17.204 5 -3.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 55 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0j7 5 56 1 c-(h)/3('so4') 0 0.0 3.0 1 1.0j73 5 56 2 5 -10.080 5 30.410 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 5 56 3 0 0 0 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0j7 5 57 1 'so4'-(c)/2 0 0.0 2.0 1 1.0j73 5 57 2 5-143.900 5 33.100 0 0.00 0.00 0.00 0.00 0.00 0.00 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n-(c)-(c/b)-('no2') 0 1.0 1.0 0 1.0m95 6 162 2 1 43.728 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 162 3 0 0 0 2 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 m9 6 163 1 n-(c)/2-(no) 0 1.0 1.0 0 1.0m95 6 163 2 1 21.505 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 163 3 0 0 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 m9 6 164 1 n-(c)/2-('no2') 0 1.0 1.0 0 1.0m95 6 164 2 1 21.027 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 164 3 0 0 0 2 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 m9 6 165 1 c-(s)/2-(h)/2 0 1.0 1.0 0 1.0m95 6 165 2 1 -5.998 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 165 3 0 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 2 0 0 0 0 0 m9 6 166 1 s-(c/d)-(h) 0 1.0 1.0 0 1.0m95 6 166 2 1 6.098 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 166 3 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 m9 6 167 1 s-(s)-(h) 0 1.0 1.0 0 1.0m95 6 167 2 1 1.900 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 167 3 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 2 0 0 0 0 0 m9 6 168 1 o-(so)-(h) 0 1.0 1.0 0 1.0m95 6 168 2 1 -37.897 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 168 3 0 0 0 0 0 0 0 0 0 1 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 169 1 o-(so)-(c) 0 1.0 1.0 0 1.0m95 6 169 2 1 -22.127 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 169 3 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 170 1 so-(o)/2 0 1.0 1.0 0 1.0m95 6 170 2 1 -50.896 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 170 3 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 0 0 m9 6 171 1 c-(c/d)-(c)-('so2')-(h) 0 1.0 1.0 0 1.0m95 6 171 2 1 -17.202 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 171 3 0 0 0 3 0 0 0 0 0 1 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 172 1 c-(c/t)-('so2')-(h)/2 0 1.0 1.0 0 1.0m95 6 172 2 1 3.909 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 172 3 0 0 0 2 0 0 0 0 0 2 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 173 1 c/t-('so2') 0 1.0 1.0 0 1.0m95 6 173 2 1 42.318 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 173 3 0 0 0 1 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 174 1 'so2'-(o)/2 0 1.0 1.0 0 1.0m95 6 174 2 1 -99.713 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 174 3 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 1 0 0 0 0 0 m9 6 175 1 'so2'-(c/t)-(c/b) 0 1.0 1.0 0 1.0m95 6 175 2 1 -70.800 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 175 3 0 0 0 2 0 0 0 0 0 0 0 0 0 2 0 0 1 0 0 0 0 0 m9 6 176 1 o-('so2')-(h) 0 1.0 1.0 0 1.0m95 6 176 2 1 -37.897 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 176 3 0 0 0 0 0 0 0 0 0 1 0 0 0 3 0 0 1 0 0 0 0 0 m9 6 177 1 o-('so2')-(c) 0 1.0 1.0 0 1.0m95 6 177 2 1 -21.840 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 177 3 0 0 0 1 0 0 0 0 0 0 0 0 0 3 0 0 1 0 0 0 0 0 m9 6 178 1 c-(c)-('cl')-(f)-(h) 0 1.0 1.0 0 1.0m95 6 178 2 1 -64.789 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 178 3 0 0 0 2 0 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 m9 6 179 1 c-(c)-(cl)/2-(f) 0 1.0 1.0 0 1.0m95 6 179 2 1 -77.070 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 179 3 0 0 0 2 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 m9 6 180 1 c-(c)-(br)-(f)/2 0 1.0 1.0 0 1.0m95 6 180 2 1 -94.277 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 180 3 0 0 1 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 m9 6 181 1 c-(h)/2-(co)-(cl) 0 1.0 1.0 0 1.0m95 6 181 2 1 -10.576 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 181 3 0 0 0 2 0 1 0 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 182 1 c-(h)-(co)-(cl)/2 0 1.0 1.0 0 1.0m95 6 182 2 1 -9.654 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 182 3 0 0 0 2 0 2 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 183 1 co-(c)-(f) 0 1.0 1.0 0 1.0m95 6 183 2 1 -90.762 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 183 3 0 0 0 2 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 184 1 c-(c/b)-(cl)-(h)/2 0 1.0 1.0 0 1.0m95 6 184 2 1 -17.632 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 184 3 0 0 0 2 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 m9 6 185 1 co-(c)-(cl) 0 1.0 1.0 0 1.0m95 6 185 2 1 -47.919 1 42.213 1 10.06 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 185 3 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 186 1 co-(c)-(br) 0 1.0 1.0 0 1.0m95 6 186 2 1 -35.493 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 186 3 0 0 1 2 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 187 1 co-(c)-(i) 0 1.0 1.0 0 1.0m95 6 187 2 1 -20.057 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 187 3 0 0 0 2 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 m9 6 188 1 c-(co)-(cl)-(c)-(h) 0 1.0 1.0 0 1.0m95 6 188 2 1 -9.529 1 0.000 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1 m95 6 188 3 0 0 0 3 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 0 0 0 m9 6 189 1 c-(h)/3-(n/a) 0 1.0 1.0 0 1.0m95 6 189 2 1 -10.098 1 30.423 1 6.15 7.84 9.40 10.79 13.02 14.77 17.58 1 m95 6 189 3 0 0 0 1 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 m9 6 190 1 c-(h)/3-(n/i) 0 1.0 1.0 0 1.0m95 6 190 2 1 -10.098 1 30.423 1 6.15 7.84 9.40 10.79 13.02 14.77 17.58 1 m95 6 190 3 0 0 0 1 0 0 0 0 0 3 0 0 1 0 0 0 0 0 0 0 0 0 m9