# Replica Exchange log file # numexchg is 50 # REMD filenames: # remlog= rem.log # remtype= rem.type # Rep#, Neibr#, Temp0, PotE(x_1), PotE(x_2), left_fe, right_fe, Success, Success rate (i,i+1) # exchange 1 1 16 298.15 -8432.41 -7261.69 -Infinity 0.00 F 0.00 2 3 298.15 -8445.96 -7038.21 0.00 -Infinity F 0.00 3 2 298.15 -8506.88 -7476.10 -Infinity 0.00 F 0.00 4 5 298.15 -8459.52 -7336.50 0.00 -Infinity F 0.00 5 4 298.15 -8407.08 -7685.23 -Infinity 0.00 F 0.00 6 7 298.15 -8405.94 -7611.81 0.00 -Infinity F 0.00 7 6 298.15 -8372.70 -7448.86 -Infinity 0.00 F 0.00 8 9 298.15 -8385.62 -7659.30 0.00 -Infinity F 0.00 9 8 298.15 -8388.91 -7164.24 -Infinity 0.00 F 0.00 10 11 298.15 -8399.78 -7355.40 0.00 -Infinity F 0.00 11 10 298.15 -8424.14 -7520.99 -Infinity 0.00 F 0.00 12 13 298.15 -8426.34 -7490.27 0.00 -Infinity F 0.00 13 12 298.15 -8340.46 -7568.19 -Infinity 0.00 F 0.00 14 15 298.15 -8382.02 -7194.06 0.00 -Infinity F 0.00 15 14 298.15 -8420.47 -7422.49 -Infinity 0.00 F 0.00 16 1 298.15 -8375.61 -7555.35 0.00 -Infinity F 0.00 # exchange 2 1 2 298.15 -8496.39 -7540.44 0.00 -Infinity F 0.00 2 1 298.15 -8399.00 -7507.43 -Infinity 0.00 F 0.00 3 4 298.15 -8386.03 -7236.59 0.00 -Infinity F 0.00 4 3 298.15 -8423.28 -7407.37 -Infinity 0.00 F 0.00 5 6 298.15 -8407.45 -7204.77 0.00 -Infinity F 0.00 6 5 298.15 -8435.11 -7407.96 -Infinity 0.00 F 0.00 7 8 298.15 -8402.29 -7598.59 0.00 -Infinity F 0.00 8 7 298.15 -8422.21 -7363.09 -Infinity 0.00 F 0.00 9 10 298.15 -8365.32 -7416.70 0.00 -Infinity F 0.00 10 9 298.15 -8343.53 -7507.19 -Infinity 0.00 F 0.00 11 12 298.15 -8323.06 -7024.07 0.00 -Infinity F 0.00 12 11 298.15 -8330.91 -7327.09 -Infinity 0.00 F 0.00 13 14 298.15 -8323.29 -7282.50 0.00 -Infinity F 0.00 14 13 298.15 -8390.22 -7420.26 -Infinity 0.00 F 0.00 15 16 298.15 -8402.63 -7361.05 0.00 -Infinity F 0.00 16 15 298.15 -8353.08 -7500.01 -Infinity 0.00 F 0.00 # exchange 3 1 16 298.15 -8483.57 -7171.06 -Infinity 0.00 F 0.00 2 3 298.15 -8437.43 -7410.70 0.00 -Infinity F 0.00 3 2 298.15 -8453.78 -7373.03 -Infinity 0.00 F 0.00 4 5 298.15 -8419.56 -7377.10 0.00 -Infinity F 0.00 5 4 298.15 -8397.74 -7157.60 -Infinity 0.00 F 0.00 6 7 298.15 -8419.49 -7400.98 0.00 -Infinity F 0.00 7 6 298.15 -8450.81 -7486.43 -Infinity 0.00 F 0.00 8 9 298.15 -8452.48 -7451.99 0.00 -Infinity F 0.00 9 8 298.15 -8447.28 -7390.69 -Infinity 0.00 F 0.00 10 11 298.15 -8366.26 -7458.46 0.00 -Infinity F 0.00 11 10 298.15 -8386.64 -6987.59 -Infinity 0.00 F 0.00 12 13 298.15 -8332.84 -7579.44 0.00 -Infinity F 0.00 13 12 298.15 -8375.80 -7543.84 -Infinity 0.00 F 0.00 14 15 298.15 -8275.05 -7259.10 0.00 -Infinity F 0.00 15 14 298.15 -8357.90 -7183.50 -Infinity 0.00 F 0.00 16 1 298.15 -8410.75 -7197.73 0.00 -Infinity F 0.00 # exchange 4 1 2 298.15 -8477.06 -7785.26 0.00 -Infinity F 0.00 2 1 298.15 -8516.49 -7238.12 -Infinity 0.00 F 0.00 3 4 298.15 -8462.95 -7609.74 0.00 -Infinity F 0.00 4 3 298.15 -8478.43 -7378.22 -Infinity 0.00 F 0.00 5 6 298.15 -8427.60 -7519.87 0.00 -Infinity F 0.00 6 5 298.15 -8419.44 -7514.48 -Infinity 0.00 F 0.00 7 8 298.15 -8359.56 -7407.22 0.00 -Infinity F 0.00 8 7 298.15 -8326.11 -7364.75 -Infinity 0.00 F 0.00 9 10 298.15 -8372.77 -7256.30 0.00 -Infinity F 0.00 10 9 298.15 -8349.75 -7368.30 -Infinity 0.00 F 0.00 11 12 298.15 -8315.54 -7539.10 0.00 -Infinity F 0.00 12 11 298.15 -8370.69 -7544.65 -Infinity 0.00 F 0.00 13 14 298.15 -8365.83 -7547.39 0.00 -Infinity F 0.00 14 13 298.15 -8374.06 -7572.21 -Infinity 0.00 F 0.00 15 16 298.15 -8338.02 -7453.08 0.00 -Infinity F 0.00 16 15 298.15 -8372.06 -7178.94 -Infinity 0.00 F 0.00 # exchange 5 1 16 298.15 -8439.97 -7419.54 -Infinity 0.00 F 0.00 2 3 298.15 -8461.62 -7477.46 0.00 -Infinity F 0.00 3 2 298.15 -8459.21 -7624.17 -Infinity 0.00 F 0.00 4 5 298.15 -8388.23 -7463.32 0.00 -Infinity F 0.00 5 4 298.15 -8427.06 -7401.39 -Infinity 0.00 F 0.00 6 7 298.15 -8468.72 -7597.30 0.00 -Infinity F 0.00 7 6 298.15 -8402.78 -7409.61 -Infinity 0.00 F 0.00 8 9 298.15 -8372.15 -7639.37 0.00 -Infinity F 0.00 9 8 298.15 -8414.67 -7427.26 -Infinity 0.00 F 0.00 10 11 298.15 -8343.63 -7619.48 0.00 -Infinity F 0.00 11 10 298.15 -8354.64 -7313.37 -Infinity 0.00 F 0.00 12 13 298.15 -8403.24 -7435.33 0.00 -Infinity F 0.00 13 12 298.15 -8395.80 -7387.32 -Infinity 0.00 F 0.00 14 15 298.15 -8391.68 -7483.73 0.00 -Infinity F 0.00 15 14 298.15 -8389.60 -7364.45 -Infinity 0.00 F 0.00 16 1 298.15 -8335.70 -7195.05 0.00 -Infinity F 0.00 # exchange 6 1 2 298.15 -8471.12 -7297.12 0.00 -Infinity F 0.00 2 1 298.15 -8405.21 -7530.44 -Infinity 0.00 F 0.00 3 4 298.15 -8420.78 -7292.21 0.00 -Infinity F 0.00 4 3 298.15 -8456.77 -7589.50 -Infinity 0.00 F 0.00 5 6 298.15 -8442.64 -7148.91 0.00 -Infinity F 0.00 6 5 298.15 -8433.97 -7365.92 -Infinity 0.00 F 0.00 7 8 298.15 -8390.22 -7518.15 0.00 -Infinity F 0.00 8 7 298.15 -8398.19 -7213.42 -Infinity 0.00 F 0.00 9 10 298.15 -8436.68 -6800.98 0.00 -Infinity F 0.00 10 9 298.15 -8365.81 -7409.52 -Infinity 0.00 F 0.00 11 12 298.15 -8335.01 -7266.97 0.00 -Infinity F 0.00 12 11 298.15 -8415.59 -7519.59 -Infinity 0.00 F 0.00 13 14 298.15 -8340.81 -7082.58 0.00 -Infinity F 0.00 14 13 298.15 -8318.45 -7218.48 -Infinity 0.00 F 0.00 15 16 298.15 -8367.21 -7380.15 0.00 -Infinity F 0.00 16 15 298.15 -8396.23 -7206.33 -Infinity 0.00 F 0.00 # exchange 7 1 16 298.15 -8479.26 -7358.90 -Infinity 0.00 F 0.00 2 3 298.15 -8408.29 -6871.08 0.00 -Infinity F 0.00 3 2 298.15 -8399.25 -7403.77 -Infinity 0.00 F 0.00 4 5 298.15 -8391.09 -7743.15 0.00 -Infinity F 0.00 5 4 298.15 -8471.37 -7329.55 -Infinity 0.00 F 0.00 6 7 298.15 -8387.42 -7496.67 0.00 -Infinity F 0.00 7 6 298.15 -8393.56 -7370.53 -Infinity 0.00 F 0.00 8 9 298.15 -8366.15 -7541.41 0.00 -Infinity F 0.00 9 8 298.15 -8431.82 -7043.55 -Infinity 0.00 F 0.00 10 11 298.15 -8398.05 -7262.93 0.00 -Infinity F 0.00 11 10 298.15 -8389.52 -7403.32 -Infinity 0.00 F 0.00 12 13 298.15 -8352.14 -7511.29 0.00 -Infinity F 0.00 13 12 298.15 -8361.71 -7283.42 -Infinity 0.00 F 0.00 14 15 298.15 -8334.31 -7532.85 0.00 -Infinity F 0.00 15 14 298.15 -8359.17 -7329.24 -Infinity 0.00 F 0.00 16 1 298.15 -8392.27 -7249.49 0.00 -Infinity F 0.00 # exchange 8 1 2 298.15 -8450.73 -7632.98 0.00 -Infinity F 0.00 2 1 298.15 -8492.00 -7335.14 -Infinity 0.00 F 0.00 3 4 298.15 -8442.32 -7591.30 0.00 -Infinity F 0.00 4 3 298.15 -8432.40 -7332.15 -Infinity 0.00 F 0.00 5 6 298.15 -8406.47 -7339.10 0.00 -Infinity F 0.00 6 5 298.15 -8364.78 -7365.79 -Infinity 0.00 F 0.00 7 8 298.15 -8449.31 -7529.99 0.00 -Infinity F 0.00 8 7 298.15 -8356.43 -7507.13 -Infinity 0.00 F 0.00 9 10 298.15 -8445.86 -7471.54 0.00 -Infinity F 0.00 10 9 298.15 -8450.23 -7566.03 -Infinity 0.00 F 0.00 11 12 298.15 -8410.40 -7446.31 0.00 -Infinity F 0.00 12 11 298.15 -8370.65 -7187.02 -Infinity 0.00 F 0.00 13 14 298.15 -8395.17 -7279.02 0.00 -Infinity F 0.00 14 13 298.15 -8409.80 -7440.92 -Infinity 0.00 F 0.00 15 16 298.15 -8357.53 -7319.40 0.00 -Infinity F 0.00 16 15 298.15 -8399.77 -7245.95 -Infinity 0.00 F 0.00 # exchange 9 1 16 298.15 -8410.48 -7261.16 -Infinity 0.00 F 0.00 2 3 298.15 -8436.22 -7459.24 0.00 -Infinity F 0.00 3 2 298.15 -8488.36 -7421.61 -Infinity 0.00 F 0.00 4 5 298.15 -8411.84 -7425.88 0.00 -Infinity F 0.00 5 4 298.15 -8400.81 -7538.40 -Infinity 0.00 F 0.00 6 7 298.15 -8379.00 -7592.77 0.00 -Infinity F 0.00 7 6 298.15 -8495.39 -7474.79 -Infinity 0.00 F 0.00 8 9 298.15 -8422.70 -7411.98 0.00 -Infinity F 0.00 9 8 298.15 -8326.84 -7399.65 -Infinity 0.00 F 0.00 10 11 298.15 -8430.76 -7321.25 0.00 -Infinity F 0.00 11 10 298.15 -8400.07 -7560.97 -Infinity 0.00 F 0.00 12 13 298.15 -8411.45 -7368.48 0.00 -Infinity F 0.00 13 12 298.15 -8395.55 -7549.43 -Infinity 0.00 F 0.00 14 15 298.15 -8406.14 -7383.63 0.00 -Infinity F 0.00 15 14 298.15 -8385.16 -6994.15 -Infinity 0.00 F 0.00 16 1 298.15 -8412.37 -7360.41 0.00 -Infinity F 0.00 # exchange 10 1 2 298.15 -8471.44 -7721.82 0.00 -Infinity F 0.00 2 1 298.15 -8513.72 -7607.49 -Infinity 0.00 F 0.00 3 4 298.15 -8441.75 -7522.01 0.00 -Infinity F 0.00 4 3 298.15 -8412.97 -7452.87 -Infinity 0.00 F 0.00 5 6 298.15 -8368.12 -7264.75 0.00 -Infinity F 0.00 6 5 298.15 -8407.40 -7282.78 -Infinity 0.00 F 0.00 7 8 298.15 -8364.38 -7204.49 0.00 -Infinity F 0.00 8 7 298.15 -8350.62 -7465.70 -Infinity 0.00 F 0.00 9 10 298.15 -8409.18 -7512.15 0.00 -Infinity F 0.00 10 9 298.15 -8405.64 -7505.47 -Infinity 0.00 F 0.00 11 12 298.15 -8343.89 -7563.43 0.00 -Infinity F 0.00 12 11 298.15 -8419.97 -7364.46 -Infinity 0.00 F 0.00 13 14 298.15 -8421.85 -7406.19 0.00 -Infinity F 0.00 14 13 298.15 -8378.78 -7521.19 -Infinity 0.00 F 0.00 15 16 298.15 -8382.88 -7410.86 0.00 -Infinity F 0.00 16 15 298.15 -8398.12 -7418.31 -Infinity 0.00 F 0.00 # exchange 11 1 16 298.15 -8459.03 -7253.21 -Infinity 0.00 F 0.00 2 3 298.15 -8461.36 -6935.65 0.00 -Infinity F 0.00 3 2 298.15 -8385.57 -7356.84 -Infinity 0.00 F 0.00 4 5 298.15 -8383.75 -7387.70 0.00 -Infinity F 0.00 5 4 298.15 -8321.01 -7587.78 -Infinity 0.00 F 0.00 6 7 298.15 -8340.88 -7391.12 0.00 -Infinity F 0.00 7 6 298.15 -8339.08 -7258.15 -Infinity 0.00 F 0.00 8 9 298.15 -8344.37 -7296.63 0.00 -Infinity F 0.00 9 8 298.15 -8386.40 -7285.91 -Infinity 0.00 F 0.00 10 11 298.15 -8388.70 -7218.19 0.00 -Infinity F 0.00 11 10 298.15 -8353.89 -7524.76 -Infinity 0.00 F 0.00 12 13 298.15 -8366.76 -7390.31 0.00 -Infinity F 0.00 13 12 298.15 -8356.92 -7411.01 -Infinity 0.00 F 0.00 14 15 298.15 -8388.69 -7193.39 0.00 -Infinity F 0.00 15 14 298.15 -8389.29 -7526.95 -Infinity 0.00 F 0.00 16 1 298.15 -8385.83 -7274.94 0.00 -Infinity F 0.00 # exchange 12 1 2 298.15 -8498.16 -7582.97 0.00 -Infinity F 0.00 2 1 298.15 -8420.65 -7342.39 -Infinity 0.00 F 0.00 3 4 298.15 -8466.27 -7640.74 0.00 -Infinity F 0.00 4 3 298.15 -8392.60 -7301.30 -Infinity 0.00 F 0.00 5 6 298.15 -8478.99 -7250.00 0.00 -Infinity F 0.00 6 5 298.15 -8384.84 -7511.19 -Infinity 0.00 F 0.00 7 8 298.15 -8353.70 -7439.84 0.00 -Infinity F 0.00 8 7 298.15 -8299.20 -7423.41 -Infinity 0.00 F 0.00 9 10 298.15 -8359.54 -7239.92 0.00 -Infinity F 0.00 10 9 298.15 -8393.07 -7351.94 -Infinity 0.00 F 0.00 11 12 298.15 -8374.00 -7541.72 0.00 -Infinity F 0.00 12 11 298.15 -8411.22 -7416.27 -Infinity 0.00 F 0.00 13 14 298.15 -8358.54 -7435.48 0.00 -Infinity F 0.00 14 13 298.15 -8405.37 -7156.57 -Infinity 0.00 F 0.00 15 16 298.15 -8385.69 -7613.45 0.00 -Infinity F 0.00 16 15 298.15 -8358.98 -7121.39 -Infinity 0.00 F 0.00 # exchange 13 1 16 298.15 -8488.53 -7290.01 -Infinity 0.00 F 0.00 2 3 298.15 -8418.92 -6946.88 0.00 -Infinity F 0.00 3 2 298.15 -8428.70 -7219.66 -Infinity 0.00 F 0.00 4 5 298.15 -8461.94 -7121.15 0.00 -Infinity F 0.00 5 4 298.15 -8430.53 -7468.87 -Infinity 0.00 F 0.00 6 7 298.15 -8473.32 -7633.61 0.00 -Infinity F 0.00 7 6 298.15 -8414.74 -7630.66 -Infinity 0.00 F 0.00 8 9 298.15 -8403.00 -7500.14 0.00 -Infinity F 0.00 9 8 298.15 -8411.41 -7313.86 -Infinity 0.00 F 0.00 10 11 298.15 -8309.97 -7447.40 0.00 -Infinity F 0.00 11 10 298.15 -8431.45 -7259.78 -Infinity 0.00 F 0.00 12 13 298.15 -8417.00 -7440.26 0.00 -Infinity F 0.00 13 12 298.15 -8361.58 -7390.09 -Infinity 0.00 F 0.00 14 15 298.15 -8336.37 -7309.47 0.00 -Infinity F 0.00 15 14 298.15 -8402.76 -7093.05 -Infinity 0.00 F 0.00 16 1 298.15 -8406.20 -7170.87 0.00 -Infinity F 0.00 # exchange 14 1 2 298.15 -8477.44 -7611.76 0.00 -Infinity F 0.00 2 1 298.15 -8507.55 -7683.10 -Infinity 0.00 F 0.00 3 4 298.15 -8489.92 -7599.20 0.00 -Infinity F 0.00 4 3 298.15 -8414.08 -7536.74 -Infinity 0.00 F 0.00 5 6 298.15 -8381.96 -7204.24 0.00 -Infinity F 0.00 6 5 298.15 -8463.79 -7444.69 -Infinity 0.00 F 0.00 7 8 298.15 -8422.19 -7416.60 0.00 -Infinity F 0.00 8 7 298.15 -8424.01 -7570.57 -Infinity 0.00 F 0.00 9 10 298.15 -8389.85 -7181.22 0.00 -Infinity F 0.00 10 9 298.15 -8407.05 -7244.58 -Infinity 0.00 F 0.00 11 12 298.15 -8426.16 -7641.52 0.00 -Infinity F 0.00 12 11 298.15 -8427.36 -7562.34 -Infinity 0.00 F 0.00 13 14 298.15 -8349.76 -7525.52 0.00 -Infinity F 0.00 14 13 298.15 -8355.11 -7555.56 -Infinity 0.00 F 0.00 15 16 298.15 -8377.50 -7247.59 0.00 -Infinity F 0.00 16 15 298.15 -8402.96 -7231.69 -Infinity 0.00 F 0.00 # exchange 15 1 16 298.15 -8440.09 -7297.07 -Infinity 0.00 F 0.00 2 3 298.15 -8460.54 -7484.76 0.00 -Infinity F 0.00 3 2 298.15 -8429.68 -7208.83 -Infinity 0.00 F 0.00 4 5 298.15 -8471.12 -7289.27 0.00 -Infinity F 0.00 5 4 298.15 -8399.76 -7184.84 -Infinity 0.00 F 0.00 6 7 298.15 -8389.02 -7533.46 0.00 -Infinity F 0.00 7 6 298.15 -8369.59 -7182.95 -Infinity 0.00 F 0.00 8 9 298.15 -8355.40 -7497.04 0.00 -Infinity F 0.00 9 8 298.15 -8369.85 -7518.75 -Infinity 0.00 F 0.00 10 11 298.15 -8413.30 -7373.58 0.00 -Infinity F 0.00 11 10 298.15 -8460.08 -7261.11 -Infinity 0.00 F 0.00 12 13 298.15 -8378.93 -7514.02 0.00 -Infinity F 0.00 13 12 298.15 -8446.92 -7290.45 -Infinity 0.00 F 0.00 14 15 298.15 -8375.14 -7590.36 0.00 -Infinity F 0.00 15 14 298.15 -8485.21 -7370.83 -Infinity 0.00 F 0.00 16 1 298.15 -8461.71 -7392.52 0.00 -Infinity F 0.00 # exchange 16 1 2 298.15 -8478.08 -7552.99 0.00 -Infinity F 0.00 2 1 298.15 -8434.61 -7505.53 -Infinity 0.00 F 0.00 3 4 298.15 -8404.06 -7560.27 0.00 -Infinity F 0.00 4 3 298.15 -8473.99 -7496.53 -Infinity 0.00 F 0.00 5 6 298.15 -8388.63 -7428.04 0.00 -Infinity F 0.00 6 5 298.15 -8340.79 -7520.34 -Infinity 0.00 F 0.00 7 8 298.15 -8397.87 -7579.45 0.00 -Infinity F 0.00 8 7 298.15 -8383.05 -7580.70 -Infinity 0.00 F 0.00 9 10 298.15 -8438.89 -7527.79 0.00 -Infinity F 0.00 10 9 298.15 -8404.61 -6986.80 -Infinity 0.00 F 0.00 11 12 298.15 -8441.08 -7315.93 0.00 -Infinity F 0.00 12 11 298.15 -8371.98 -7355.93 -Infinity 0.00 F 0.00 13 14 298.15 -8409.27 -7694.05 0.00 -Infinity F 0.00 14 13 298.15 -8442.87 -7405.30 -Infinity 0.00 F 0.00 15 16 298.15 -8429.41 -7549.57 0.00 -Infinity F 0.00 16 15 298.15 -8488.64 -7569.61 -Infinity 0.00 F 0.00 # exchange 17 1 16 298.15 -8472.51 -7291.71 -Infinity 0.00 F 0.00 2 3 298.15 -8428.77 -7365.90 0.00 -Infinity F 0.00 3 2 298.15 -8402.74 -7470.23 -Infinity 0.00 F 0.00 4 5 298.15 -8425.28 -7507.66 0.00 -Infinity F 0.00 5 4 298.15 -8365.41 -7095.00 -Infinity 0.00 F 0.00 6 7 298.15 -8402.05 -7516.00 0.00 -Infinity F 0.00 7 6 298.15 -8417.32 -7455.28 -Infinity 0.00 F 0.00 8 9 298.15 -8407.14 -7490.91 0.00 -Infinity F 0.00 9 8 298.15 -8394.66 -7228.22 -Infinity 0.00 F 0.00 10 11 298.15 -8454.12 -7315.04 0.00 -Infinity F 0.00 11 10 298.15 -8374.57 -7432.24 -Infinity 0.00 F 0.00 12 13 298.15 -8324.91 -7418.25 0.00 -Infinity F 0.00 13 12 298.15 -8348.15 -7468.08 -Infinity 0.00 F 0.00 14 15 298.15 -8432.57 -7410.26 0.00 -Infinity F 0.00 15 14 298.15 -8404.30 -7318.28 -Infinity 0.00 F 0.00 16 1 298.15 -8376.73 -7430.72 0.00 -Infinity F 0.00 # exchange 18 1 2 298.15 -8500.72 -7540.52 0.00 -Infinity F 0.00 2 1 298.15 -8411.36 -7496.02 -Infinity 0.00 F 0.00 3 4 298.15 -8451.87 -7064.90 0.00 -Infinity F 0.00 4 3 298.15 -8398.11 -7580.84 -Infinity 0.00 F 0.00 5 6 298.15 -8383.46 -7380.22 0.00 -Infinity F 0.00 6 5 298.15 -8359.07 -7008.63 -Infinity 0.00 F 0.00 7 8 298.15 -8387.60 -7287.43 0.00 -Infinity F 0.00 8 7 298.15 -8457.72 -7406.68 -Infinity 0.00 F 0.00 9 10 298.15 -8424.71 -7397.38 0.00 -Infinity F 0.00 10 9 298.15 -8387.03 -7485.58 -Infinity 0.00 F 0.00 11 12 298.15 -8424.35 -7306.21 0.00 -Infinity F 0.00 12 11 298.15 -8355.21 -7331.14 -Infinity 0.00 F 0.00 13 14 298.15 -8383.82 -7461.31 0.00 -Infinity F 0.00 14 13 298.15 -8342.23 -7393.02 -Infinity 0.00 F 0.00 15 16 298.15 -8419.56 -7639.24 0.00 -Infinity F 0.00 16 15 298.15 -8429.89 -7686.39 -Infinity 0.00 F 0.00 # exchange 19 1 16 298.15 -8470.23 -7357.24 -Infinity 0.00 F 0.00 2 3 298.15 -8429.35 -7583.18 0.00 -Infinity F 0.00 3 2 298.15 -8440.38 -7187.46 -Infinity 0.00 F 0.00 4 5 298.15 -8398.60 -7490.97 0.00 -Infinity F 0.00 5 4 298.15 -8408.06 -7522.90 -Infinity 0.00 F 0.00 6 7 298.15 -8370.18 -7678.22 0.00 -Infinity F 0.00 7 6 298.15 -8422.10 -7450.67 -Infinity 0.00 F 0.00 8 9 298.15 -8368.09 -7480.41 0.00 -Infinity F 0.00 9 8 298.15 -8376.80 -7418.52 -Infinity 0.00 F 0.00 10 11 298.15 -8427.81 -7476.29 0.00 -Infinity F 0.00 11 10 298.15 -8410.39 -7407.20 -Infinity 0.00 F 0.00 12 13 298.15 -8464.81 -7418.66 0.00 -Infinity F 0.00 13 12 298.15 -8355.51 -7484.90 -Infinity 0.00 F 0.00 14 15 298.15 -8483.72 -7534.85 0.00 -Infinity F 0.00 15 14 298.15 -8416.21 -7505.44 -Infinity 0.00 F 0.00 16 1 298.15 -8345.00 -7428.06 0.00 -Infinity F 0.00 # exchange 20 1 2 298.15 -8454.51 -7345.17 0.00 -Infinity F 0.00 2 1 298.15 -8489.54 -7320.60 -Infinity 0.00 F 0.00 3 4 298.15 -8442.99 -7506.68 0.00 -Infinity F 0.00 4 3 298.15 -8462.14 -7619.70 -Infinity 0.00 F 0.00 5 6 298.15 -8411.03 -7297.01 0.00 -Infinity F 0.00 6 5 298.15 -8359.22 -7461.44 -Infinity 0.00 F 0.00 7 8 298.15 -8470.52 -7276.06 0.00 -Infinity F 0.00 8 7 298.15 -8382.31 -7491.08 -Infinity 0.00 F 0.00 9 10 298.15 -8448.37 -7475.92 0.00 -Infinity F 0.00 10 9 298.15 -8348.70 -7736.12 -Infinity 0.00 F 0.00 11 12 298.15 -8352.36 -7399.41 0.00 -Infinity F 0.00 12 11 298.15 -8329.87 -7184.80 -Infinity 0.00 F 0.00 13 14 298.15 -8310.63 -7454.77 0.00 -Infinity F 0.00 14 13 298.15 -8352.79 -7210.40 -Infinity 0.00 F 0.00 15 16 298.15 -8419.87 -7373.22 0.00 -Infinity F 0.00 16 15 298.15 -8413.28 -7432.98 -Infinity 0.00 F 0.00 # exchange 21 1 16 298.15 -8388.04 -7327.79 -Infinity 0.00 F 0.00 2 3 298.15 -8460.87 -7563.34 0.00 -Infinity F 0.00 3 2 298.15 -8436.55 -6994.13 -Infinity 0.00 F 0.00 4 5 298.15 -8421.16 -7531.45 0.00 -Infinity F 0.00 5 4 298.15 -8421.57 -7643.49 -Infinity 0.00 F 0.00 6 7 298.15 -8431.31 -7652.59 0.00 -Infinity F 0.00 7 6 298.15 -8430.47 -7605.13 -Infinity 0.00 F 0.00 8 9 298.15 -8458.65 -7237.09 0.00 -Infinity F 0.00 9 8 298.15 -8299.12 -7239.22 -Infinity 0.00 F 0.00 10 11 298.15 -8432.92 -7595.04 0.00 -Infinity F 0.00 11 10 298.15 -8422.01 -7360.37 -Infinity 0.00 F 0.00 12 13 298.15 -8375.73 -7278.61 0.00 -Infinity F 0.00 13 12 298.15 -8345.18 -7495.36 -Infinity 0.00 F 0.00 14 15 298.15 -8415.80 -7475.61 0.00 -Infinity F 0.00 15 14 298.15 -8434.45 -7441.84 -Infinity 0.00 F 0.00 16 1 298.15 -8371.77 -7285.49 0.00 -Infinity F 0.00 # exchange 22 1 2 298.15 -8456.21 -7500.78 0.00 -Infinity F 0.00 2 1 298.15 -8425.97 -6963.82 -Infinity 0.00 F 0.00 3 4 298.15 -8458.60 -7493.47 0.00 -Infinity F 0.00 4 3 298.15 -8481.96 -7538.41 -Infinity 0.00 F 0.00 5 6 298.15 -8316.48 -7409.90 0.00 -Infinity F 0.00 6 5 298.15 -8399.08 -6986.57 -Infinity 0.00 F 0.00 7 8 298.15 -8409.87 -7384.93 0.00 -Infinity F 0.00 8 7 298.15 -8349.01 -7300.72 -Infinity 0.00 F 0.00 9 10 298.15 -8359.79 -7477.91 0.00 -Infinity F 0.00 10 9 298.15 -8332.62 -7348.05 -Infinity 0.00 F 0.00 11 12 298.15 -8355.99 -7241.07 0.00 -Infinity F 0.00 12 11 298.15 -8399.98 -7320.56 -Infinity 0.00 F 0.00 13 14 298.15 -8446.09 -7350.77 0.00 -Infinity F 0.00 14 13 298.15 -8366.15 -7566.65 -Infinity 0.00 F 0.00 15 16 298.15 -8490.79 -7471.30 0.00 -Infinity F 0.00 16 15 298.15 -8409.49 -7680.09 -Infinity 0.00 F 0.00 # exchange 23 1 16 298.15 -8436.07 -7191.25 -Infinity 0.00 F 0.00 2 3 298.15 -8508.55 -7249.44 0.00 -Infinity F 0.00 3 2 298.15 -8408.35 -7578.53 -Infinity 0.00 F 0.00 4 5 298.15 -8425.62 -7230.60 0.00 -Infinity F 0.00 5 4 298.15 -8381.12 -7438.41 -Infinity 0.00 F 0.00 6 7 298.15 -8436.41 -7534.17 0.00 -Infinity F 0.00 7 6 298.15 -8407.30 -7646.06 -Infinity 0.00 F 0.00 8 9 298.15 -8407.00 -7018.93 0.00 -Infinity F 0.00 9 8 298.15 -8388.03 -7542.75 -Infinity 0.00 F 0.00 10 11 298.15 -8402.31 -7486.83 0.00 -Infinity F 0.00 11 10 298.15 -8361.86 -7290.04 -Infinity 0.00 F 0.00 12 13 298.15 -8440.07 -7219.37 0.00 -Infinity F 0.00 13 12 298.15 -8451.64 -7579.57 -Infinity 0.00 F 0.00 14 15 298.15 -8404.15 -7496.55 0.00 -Infinity F 0.00 15 14 298.15 -8390.60 -7340.22 -Infinity 0.00 F 0.00 16 1 298.15 -8355.13 -7111.65 0.00 -Infinity F 0.00 # exchange 24 1 2 298.15 -8412.47 -7347.60 0.00 -Infinity F 0.00 2 1 298.15 -8477.44 -7256.79 -Infinity 0.00 F 0.00 3 4 298.15 -8442.83 -7067.24 0.00 -Infinity F 0.00 4 3 298.15 -8452.43 -7506.45 -Infinity 0.00 F 0.00 5 6 298.15 -8463.71 -7558.00 0.00 -Infinity F 0.00 6 5 298.15 -8431.95 -7400.88 -Infinity 0.00 F 0.00 7 8 298.15 -8472.64 -7334.60 0.00 -Infinity F 0.00 8 7 298.15 -8383.02 -7525.90 -Infinity 0.00 F 0.00 9 10 298.15 -8373.30 -7287.88 0.00 -Infinity F 0.00 10 9 298.15 -8336.24 -7177.90 -Infinity 0.00 F 0.00 11 12 298.15 -8360.39 -7575.94 0.00 -Infinity F 0.00 12 11 298.15 -8379.36 -7220.98 -Infinity 0.00 F 0.00 13 14 298.15 -8360.70 -7337.64 0.00 -Infinity F 0.00 14 13 298.15 -8451.81 -7417.94 -Infinity 0.00 F 0.00 15 16 298.15 -8359.59 -7057.61 0.00 -Infinity F 0.00 16 15 298.15 -8345.40 -7517.30 -Infinity 0.00 F 0.00 # exchange 25 1 16 298.15 -8502.88 -7100.42 -Infinity 0.00 F 0.00 2 3 298.15 -8509.74 -7446.93 0.00 -Infinity F 0.00 3 2 298.15 -8567.50 -7525.95 -Infinity 0.00 F 0.00 4 5 298.15 -8390.15 -7466.45 0.00 -Infinity F 0.00 5 4 298.15 -8340.77 -7721.83 -Infinity 0.00 F 0.00 6 7 298.15 -8382.29 -7528.22 0.00 -Infinity F 0.00 7 6 298.15 -8456.66 -7387.91 -Infinity 0.00 F 0.00 8 9 298.15 -8384.64 -7383.27 0.00 -Infinity F 0.00 9 8 298.15 -8432.37 -7082.16 -Infinity 0.00 F 0.00 10 11 298.15 -8455.98 -7209.65 0.00 -Infinity F 0.00 11 10 298.15 -8350.42 -7398.46 -Infinity 0.00 F 0.00 12 13 298.15 -8395.13 -7463.09 0.00 -Infinity F 0.00 13 12 298.15 -8376.78 -7355.17 -Infinity 0.00 F 0.00 14 15 298.15 -8437.74 -7444.44 0.00 -Infinity F 0.00 15 14 298.15 -8419.68 -7402.22 -Infinity 0.00 F 0.00 16 1 298.15 -8357.14 -7070.63 0.00 -Infinity F 0.00 # exchange 26 1 2 298.15 -8463.77 -7203.39 0.00 -Infinity F 0.00 2 1 298.15 -8430.68 -7337.02 -Infinity 0.00 F 0.00 3 4 298.15 -8491.67 -7122.91 0.00 -Infinity F 0.00 4 3 298.15 -8439.06 -7490.87 -Infinity 0.00 F 0.00 5 6 298.15 -8420.33 -6807.26 0.00 -Infinity F 0.00 6 5 298.15 -8442.54 -7286.10 -Infinity 0.00 F 0.00 7 8 298.15 -8450.52 -7168.09 0.00 -Infinity F 0.00 8 7 298.15 -8358.55 -7360.36 -Infinity 0.00 F 0.00 9 10 298.15 -8407.46 -7293.73 0.00 -Infinity F 0.00 10 9 298.15 -8422.34 -7172.57 -Infinity 0.00 F 0.00 11 12 298.15 -8360.00 -7502.27 0.00 -Infinity F 0.00 12 11 298.15 -8433.68 -7362.23 -Infinity 0.00 F 0.00 13 14 298.15 -8428.94 -7101.88 0.00 -Infinity F 0.00 14 13 298.15 -8255.44 -7356.77 -Infinity 0.00 F 0.00 15 16 298.15 -8386.84 -7426.55 0.00 -Infinity F 0.00 16 15 298.15 -8404.06 -7632.34 -Infinity 0.00 F 0.00 # exchange 27 1 16 298.15 -8429.24 -7397.39 -Infinity 0.00 F 0.00 2 3 298.15 -8435.60 -7401.40 0.00 -Infinity F 0.00 3 2 298.15 -8437.51 -7440.44 -Infinity 0.00 F 0.00 4 5 298.15 -8421.79 -7746.20 0.00 -Infinity F 0.00 5 4 298.15 -8444.91 -7324.13 -Infinity 0.00 F 0.00 6 7 298.15 -8397.53 -7412.55 0.00 -Infinity F 0.00 7 6 298.15 -8304.81 -7420.39 -Infinity 0.00 F 0.00 8 9 298.15 -8384.36 -7473.35 0.00 -Infinity F 0.00 9 8 298.15 -8423.52 -7480.04 -Infinity 0.00 F 0.00 10 11 298.15 -8396.60 -7436.37 0.00 -Infinity F 0.00 11 10 298.15 -8426.33 -7551.51 -Infinity 0.00 F 0.00 12 13 298.15 -8347.35 -7497.93 0.00 -Infinity F 0.00 13 12 298.15 -8412.91 -7314.49 -Infinity 0.00 F 0.00 14 15 298.15 -8346.40 -7568.92 0.00 -Infinity F 0.00 15 14 298.15 -8303.05 -7288.33 -Infinity 0.00 F 0.00 16 1 298.15 -8377.85 -7201.12 0.00 -Infinity F 0.00 # exchange 28 1 2 298.15 -8431.20 -7340.36 0.00 -Infinity F 0.00 2 1 298.15 -8464.09 -7312.22 -Infinity 0.00 F 0.00 3 4 298.15 -8472.78 -7494.48 0.00 -Infinity F 0.00 4 3 298.15 -8482.21 -7292.44 -Infinity 0.00 F 0.00 5 6 298.15 -8456.52 -6898.48 0.00 -Infinity F 0.00 6 5 298.15 -8421.79 -7430.39 -Infinity 0.00 F 0.00 7 8 298.15 -8361.81 -7157.42 0.00 -Infinity F 0.00 8 7 298.15 -8387.51 -7456.64 -Infinity 0.00 F 0.00 9 10 298.15 -8396.41 -7288.19 0.00 -Infinity F 0.00 10 9 298.15 -8391.47 -7483.88 -Infinity 0.00 F 0.00 11 12 298.15 -8383.24 -7567.17 0.00 -Infinity F 0.00 12 11 298.15 -8503.44 -7203.21 -Infinity 0.00 F 0.00 13 14 298.15 -8388.59 -7363.13 0.00 -Infinity F 0.00 14 13 298.15 -8303.22 -7510.72 -Infinity 0.00 F 0.00 15 16 298.15 -8410.41 -7157.27 0.00 -Infinity F 0.00 16 15 298.15 -8432.20 -7289.48 -Infinity 0.00 F 0.00 # exchange 29 1 16 298.15 -8554.20 -7500.73 -Infinity 0.00 F 0.00 2 3 298.15 -8428.42 -7629.33 0.00 -Infinity F 0.00 3 2 298.15 -8489.22 -6933.53 -Infinity 0.00 F 0.00 4 5 298.15 -8393.36 -7419.88 0.00 -Infinity F 0.00 5 4 298.15 -8358.30 -7498.55 -Infinity 0.00 F 0.00 6 7 298.15 -8434.36 -7356.94 0.00 -Infinity F 0.00 7 6 298.15 -8418.39 -7576.72 -Infinity 0.00 F 0.00 8 9 298.15 -8331.78 -7110.18 0.00 -Infinity F 0.00 9 8 298.15 -8366.38 -7112.42 -Infinity 0.00 F 0.00 10 11 298.15 -8383.84 -7472.62 0.00 -Infinity F 0.00 11 10 298.15 -8440.36 -7151.28 -Infinity 0.00 F 0.00 12 13 298.15 -8356.02 -7415.94 0.00 -Infinity F 0.00 13 12 298.15 -8327.03 -7277.54 -Infinity 0.00 F 0.00 14 15 298.15 -8421.77 -7353.51 0.00 -Infinity F 0.00 15 14 298.15 -8448.53 -7752.75 -Infinity 0.00 F 0.00 16 1 298.15 -8414.57 -7303.48 0.00 -Infinity F 0.00 # exchange 30 1 2 298.15 -8525.33 -7832.46 0.00 -Infinity F 0.00 2 1 298.15 -8518.67 -7631.93 -Infinity 0.00 F 0.00 3 4 298.15 -8455.19 -7409.68 0.00 -Infinity F 0.00 4 3 298.15 -8412.75 -7415.84 -Infinity 0.00 F 0.00 5 6 298.15 -8458.30 -7517.13 0.00 -Infinity F 0.00 6 5 298.15 -8453.29 -7147.61 -Infinity 0.00 F 0.00 7 8 298.15 -8439.77 -7230.40 0.00 -Infinity F 0.00 8 7 298.15 -8373.64 -7322.79 -Infinity 0.00 F 0.00 9 10 298.15 -8350.61 -7277.64 0.00 -Infinity F 0.00 10 9 298.15 -8380.39 -7165.31 -Infinity 0.00 F 0.00 11 12 298.15 -8411.81 -7381.23 0.00 -Infinity F 0.00 12 11 298.15 -8462.81 -7508.61 -Infinity 0.00 F 0.00 13 14 298.15 -8383.39 -7585.98 0.00 -Infinity F 0.00 14 13 298.15 -8478.45 -7397.94 -Infinity 0.00 F 0.00 15 16 298.15 -8354.34 -7482.15 0.00 -Infinity F 0.00 16 15 298.15 -8425.82 -7075.25 -Infinity 0.00 F 0.00 # exchange 31 1 16 298.15 -8488.98 -7432.34 -Infinity 0.00 F 0.00 2 3 298.15 -8463.17 -7216.66 0.00 -Infinity F 0.00 3 2 298.15 -8460.86 -7592.15 -Infinity 0.00 F 0.00 4 5 298.15 -8475.71 -7560.65 0.00 -Infinity F 0.00 5 4 298.15 -8425.16 -7498.68 -Infinity 0.00 F 0.00 6 7 298.15 -8381.72 -7452.39 0.00 -Infinity F 0.00 7 6 298.15 -8405.94 -7464.12 -Infinity 0.00 F 0.00 8 9 298.15 -8452.37 -7413.89 0.00 -Infinity F 0.00 9 8 298.15 -8340.48 -7266.73 -Infinity 0.00 F 0.00 10 11 298.15 -8398.68 -7357.14 0.00 -Infinity F 0.00 11 10 298.15 -8374.35 -7358.81 -Infinity 0.00 F 0.00 12 13 298.15 -8363.16 -7457.63 0.00 -Infinity F 0.00 13 12 298.15 -8372.70 -7246.28 -Infinity 0.00 F 0.00 14 15 298.15 -8369.19 -7507.07 0.00 -Infinity F 0.00 15 14 298.15 -8372.97 -7692.16 -Infinity 0.00 F 0.00 16 1 298.15 -8465.36 -7561.93 0.00 -Infinity F 0.00 # exchange 32 1 2 298.15 -8412.06 -7365.05 0.00 -Infinity F 0.00 2 1 298.15 -8475.41 -7206.24 -Infinity 0.00 F 0.00 3 4 298.15 -8439.80 -7286.46 0.00 -Infinity F 0.00 4 3 298.15 -8484.44 -7558.24 -Infinity 0.00 F 0.00 5 6 298.15 -8370.63 -7529.10 0.00 -Infinity F 0.00 6 5 298.15 -8355.70 -7098.05 -Infinity 0.00 F 0.00 7 8 298.15 -8385.59 -7296.43 0.00 -Infinity F 0.00 8 7 298.15 -8360.34 -7558.90 -Infinity 0.00 F 0.00 9 10 298.15 -8361.04 -7455.49 0.00 -Infinity F 0.00 10 9 298.15 -8346.44 -7464.36 -Infinity 0.00 F 0.00 11 12 298.15 -8369.43 -7266.53 0.00 -Infinity F 0.00 12 11 298.15 -8385.57 -7265.12 -Infinity 0.00 F 0.00 13 14 298.15 -8280.49 -7250.44 0.00 -Infinity F 0.00 14 13 298.15 -8420.45 -7282.45 -Infinity 0.00 F 0.00 15 16 298.15 -8346.72 -7292.79 0.00 -Infinity F 0.00 16 15 298.15 -8395.97 -7285.72 -Infinity 0.00 F 0.00 # exchange 33 1 16 298.15 -8479.35 -7510.63 -Infinity 0.00 F 0.00 2 3 298.15 -8417.79 -7157.22 0.00 -Infinity F 0.00 3 2 298.15 -8445.64 -7490.81 -Infinity 0.00 F 0.00 4 5 298.15 -8420.49 -7503.79 0.00 -Infinity F 0.00 5 4 298.15 -8431.63 -7423.99 -Infinity 0.00 F 0.00 6 7 298.15 -8428.00 -7258.24 0.00 -Infinity F 0.00 7 6 298.15 -8404.20 -7438.33 -Infinity 0.00 F 0.00 8 9 298.15 -8430.59 -7490.99 0.00 -Infinity F 0.00 9 8 298.15 -8434.41 -7588.73 -Infinity 0.00 F 0.00 10 11 298.15 -8357.78 -7468.15 0.00 -Infinity F 0.00 11 10 298.15 -8383.52 -7288.76 -Infinity 0.00 F 0.00 12 13 298.15 -8446.44 -7387.47 0.00 -Infinity F 0.00 13 12 298.15 -8406.25 -7578.57 -Infinity 0.00 F 0.00 14 15 298.15 -8396.29 -7410.90 0.00 -Infinity F 0.00 15 14 298.15 -8376.12 -7437.33 -Infinity 0.00 F 0.00 16 1 298.15 -8422.89 -7541.14 0.00 -Infinity F 0.00 # exchange 34 1 2 298.15 -8463.59 -7486.09 0.00 -Infinity F 0.00 2 1 298.15 -8508.80 -7417.98 -Infinity 0.00 F 0.00 3 4 298.15 -8416.77 -7321.91 0.00 -Infinity F 0.00 4 3 298.15 -8344.65 -7462.10 -Infinity 0.00 F 0.00 5 6 298.15 -8422.35 -7747.97 0.00 -Infinity F 0.00 6 5 298.15 -8472.59 -7395.92 -Infinity 0.00 F 0.00 7 8 298.15 -8337.03 -6991.06 0.00 -Infinity F 0.00 8 7 298.15 -8411.22 -7290.07 -Infinity 0.00 F 0.00 9 10 298.15 -8387.41 -7613.26 0.00 -Infinity F 0.00 10 9 298.15 -8442.88 -7332.87 -Infinity 0.00 F 0.00 11 12 298.15 -8427.68 -7496.05 0.00 -Infinity F 0.00 12 11 298.15 -8399.91 -7362.04 -Infinity 0.00 F 0.00 13 14 298.15 -8397.83 -7424.28 0.00 -Infinity F 0.00 14 13 298.15 -8465.54 -7426.58 -Infinity 0.00 F 0.00 15 16 298.15 -8387.30 -7500.50 0.00 -Infinity F 0.00 16 15 298.15 -8410.54 -7522.37 -Infinity 0.00 F 0.00 # exchange 35 1 16 298.15 -8411.61 -7466.81 -Infinity 0.00 F 0.00 2 3 298.15 -8468.60 -7312.32 0.00 -Infinity F 0.00 3 2 298.15 -8417.91 -7418.89 -Infinity 0.00 F 0.00 4 5 298.15 -8442.61 -7526.44 0.00 -Infinity F 0.00 5 4 298.15 -8414.99 -7301.26 -Infinity 0.00 F 0.00 6 7 298.15 -8422.63 -7228.06 0.00 -Infinity F 0.00 7 6 298.15 -8384.36 -7398.87 -Infinity 0.00 F 0.00 8 9 298.15 -8415.73 -7450.62 0.00 -Infinity F 0.00 9 8 298.15 -8440.03 -7386.14 -Infinity 0.00 F 0.00 10 11 298.15 -8394.68 -7306.84 0.00 -Infinity F 0.00 11 10 298.15 -8374.01 -7438.81 -Infinity 0.00 F 0.00 12 13 298.15 -8391.96 -7343.71 0.00 -Infinity F 0.00 13 12 298.15 -8408.58 -7437.37 -Infinity 0.00 F 0.00 14 15 298.15 -8440.34 -7341.68 0.00 -Infinity F 0.00 15 14 298.15 -8411.37 -7688.55 -Infinity 0.00 F 0.00 16 1 298.15 -8422.78 -7350.89 0.00 -Infinity F 0.00 # exchange 36 1 2 298.15 -8490.67 -7681.13 0.00 -Infinity F 0.00 2 1 298.15 -8462.09 -7092.00 -Infinity 0.00 F 0.00 3 4 298.15 -8375.34 -7542.89 0.00 -Infinity F 0.00 4 3 298.15 -8420.07 -7299.07 -Infinity 0.00 F 0.00 5 6 298.15 -8480.02 -7454.42 0.00 -Infinity F 0.00 6 5 298.15 -8504.35 -7577.77 -Infinity 0.00 F 0.00 7 8 298.15 -8470.10 -7080.05 0.00 -Infinity F 0.00 8 7 298.15 -8358.66 -7404.88 -Infinity 0.00 F 0.00 9 10 298.15 -8439.44 -7445.02 0.00 -Infinity F 0.00 10 9 298.15 -8391.53 -7354.92 -Infinity 0.00 F 0.00 11 12 298.15 -8357.49 -7501.43 0.00 -Infinity F 0.00 12 11 298.15 -8453.49 -7349.68 -Infinity 0.00 F 0.00 13 14 298.15 -8420.16 -7787.93 0.00 -Infinity F 0.00 14 13 298.15 -8421.51 -7465.32 -Infinity 0.00 F 0.00 15 16 298.15 -8419.06 -7370.28 0.00 -Infinity F 0.00 16 15 298.15 -8375.85 -7248.63 -Infinity 0.00 F 0.00 # exchange 37 1 16 298.15 -8460.52 -7411.91 -Infinity 0.00 F 0.00 2 3 298.15 -8464.86 -7475.47 0.00 -Infinity F 0.00 3 2 298.15 -8439.10 -7493.59 -Infinity 0.00 F 0.00 4 5 298.15 -8411.96 -7662.83 0.00 -Infinity F 0.00 5 4 298.15 -8444.36 -7360.55 -Infinity 0.00 F 0.00 6 7 298.15 -8392.61 -7119.49 0.00 -Infinity F 0.00 7 6 298.15 -8338.15 -7204.23 -Infinity 0.00 F 0.00 8 9 298.15 -8421.94 -7491.25 0.00 -Infinity F 0.00 9 8 298.15 -8375.61 -7459.57 -Infinity 0.00 F 0.00 10 11 298.15 -8392.68 -7469.72 0.00 -Infinity F 0.00 11 10 298.15 -8322.23 -7116.50 -Infinity 0.00 F 0.00 12 13 298.15 -8419.56 -7425.70 0.00 -Infinity F 0.00 13 12 298.15 -8425.61 -7410.68 -Infinity 0.00 F 0.00 14 15 298.15 -8348.24 -7624.61 0.00 -Infinity F 0.00 15 14 298.15 -8487.33 -7237.82 -Infinity 0.00 F 0.00 16 1 298.15 -8411.62 -7569.36 0.00 -Infinity F 0.00 # exchange 38 1 2 298.15 -8522.10 -7402.39 0.00 -Infinity F 0.00 2 1 298.15 -8355.28 -7495.71 -Infinity 0.00 F 0.00 3 4 298.15 -8481.72 -7446.30 0.00 -Infinity F 0.00 4 3 298.15 -8445.76 -7622.66 -Infinity 0.00 F 0.00 5 6 298.15 -8371.73 -7246.98 0.00 -Infinity F 0.00 6 5 298.15 -8463.10 -7429.49 -Infinity 0.00 F 0.00 7 8 298.15 -8378.76 -7479.52 0.00 -Infinity F 0.00 8 7 298.15 -8391.95 -7438.34 -Infinity 0.00 F 0.00 9 10 298.15 -8299.40 -7500.29 0.00 -Infinity F 0.00 10 9 298.15 -8376.60 -7103.39 -Infinity 0.00 F 0.00 11 12 298.15 -8391.72 -7384.06 0.00 -Infinity F 0.00 12 11 298.15 -8432.54 -7307.57 -Infinity 0.00 F 0.00 13 14 298.15 -8363.42 -7480.24 0.00 -Infinity F 0.00 14 13 298.15 -8357.49 -7436.14 -Infinity 0.00 F 0.00 15 16 298.15 -8418.75 -7283.03 0.00 -Infinity F 0.00 16 15 298.15 -8372.38 -7335.51 -Infinity 0.00 F 0.00 # exchange 39 1 16 298.15 -8434.46 -7438.96 -Infinity 0.00 F 0.00 2 3 298.15 -8479.75 -7448.97 0.00 -Infinity F 0.00 3 2 298.15 -8489.82 -7640.26 -Infinity 0.00 F 0.00 4 5 298.15 -8409.26 -7670.00 0.00 -Infinity F 0.00 5 4 298.15 -8419.89 -7281.70 -Infinity 0.00 F 0.00 6 7 298.15 -8382.42 -7283.84 0.00 -Infinity F 0.00 7 6 298.15 -8428.25 -7114.32 -Infinity 0.00 F 0.00 8 9 298.15 -8377.21 -7470.62 0.00 -Infinity F 0.00 9 8 298.15 -8358.53 -7349.38 -Infinity 0.00 F 0.00 10 11 298.15 -8408.27 -7397.93 0.00 -Infinity F 0.00 11 10 298.15 -8380.72 -7486.78 -Infinity 0.00 F 0.00 12 13 298.15 -8387.22 -7499.91 0.00 -Infinity F 0.00 13 12 298.15 -8358.87 -7244.96 -Infinity 0.00 F 0.00 14 15 298.15 -8389.58 -7256.11 0.00 -Infinity F 0.00 15 14 298.15 -8438.43 -7303.50 -Infinity 0.00 F 0.00 16 1 298.15 -8403.58 -7428.53 0.00 -Infinity F 0.00 # exchange 40 1 2 298.15 -8379.44 -7370.09 0.00 -Infinity F 0.00 2 1 298.15 -8481.15 -7311.37 -Infinity 0.00 F 0.00 3 4 298.15 -8459.49 -7414.96 0.00 -Infinity F 0.00 4 3 298.15 -8388.19 -7769.67 -Infinity 0.00 F 0.00 5 6 298.15 -8378.00 -7524.33 0.00 -Infinity F 0.00 6 5 298.15 -8417.45 -7280.72 -Infinity 0.00 F 0.00 7 8 298.15 -8429.71 -7286.50 0.00 -Infinity F 0.00 8 7 298.15 -8355.24 -7316.87 -Infinity 0.00 F 0.00 9 10 298.15 -8466.61 -7712.74 0.00 -Infinity F 0.00 10 9 298.15 -8408.88 -7510.00 -Infinity 0.00 F 0.00 11 12 298.15 -8455.48 -7213.36 0.00 -Infinity F 0.00 12 11 298.15 -8344.43 -7647.61 -Infinity 0.00 F 0.00 13 14 298.15 -8342.24 -7205.25 0.00 -Infinity F 0.00 14 13 298.15 -8373.57 -7480.96 -Infinity 0.00 F 0.00 15 16 298.15 -8373.73 -7425.89 0.00 -Infinity F 0.00 16 15 298.15 -8395.90 -6978.61 -Infinity 0.00 F 0.00 # exchange 41 1 16 298.15 -8445.29 -7449.22 -Infinity 0.00 F 0.00 2 3 298.15 -8453.84 -7348.72 0.00 -Infinity F 0.00 3 2 298.15 -8437.62 -7731.67 -Infinity 0.00 F 0.00 4 5 298.15 -8444.43 -7629.49 0.00 -Infinity F 0.00 5 4 298.15 -8379.17 -7213.12 -Infinity 0.00 F 0.00 6 7 298.15 -8407.52 -7346.44 0.00 -Infinity F 0.00 7 6 298.15 -8424.72 -7285.68 -Infinity 0.00 F 0.00 8 9 298.15 -8334.77 -7738.78 0.00 -Infinity F 0.00 9 8 298.15 -8456.09 -7286.34 -Infinity 0.00 F 0.00 10 11 298.15 -8457.13 -7649.85 0.00 -Infinity F 0.00 11 10 298.15 -8392.17 -7376.01 -Infinity 0.00 F 0.00 12 13 298.15 -8454.73 -7790.64 0.00 -Infinity F 0.00 13 12 298.15 -8477.72 -7570.61 -Infinity 0.00 F 0.00 14 15 298.15 -8475.80 -7633.24 0.00 -Infinity F 0.00 15 14 298.15 -8408.64 -7363.45 -Infinity 0.00 F 0.00 16 1 298.15 -8416.85 -7234.33 0.00 -Infinity F 0.00 # exchange 42 1 2 298.15 -8503.65 -7163.92 0.00 -Infinity F 0.00 2 1 298.15 -8521.52 -7520.74 -Infinity 0.00 F 0.00 3 4 298.15 -8415.27 -7371.32 0.00 -Infinity F 0.00 4 3 298.15 -8428.52 -7140.38 -Infinity 0.00 F 0.00 5 6 298.15 -8381.51 -7434.76 0.00 -Infinity F 0.00 6 5 298.15 -8451.26 -7567.81 -Infinity 0.00 F 0.00 7 8 298.15 -8384.54 -7441.12 0.00 -Infinity F 0.00 8 7 298.15 -8369.65 -7443.12 -Infinity 0.00 F 0.00 9 10 298.15 -8401.05 -7255.13 0.00 -Infinity F 0.00 10 9 298.15 -8355.38 -7175.47 -Infinity 0.00 F 0.00 11 12 298.15 -8437.44 -7292.22 0.00 -Infinity F 0.00 12 11 298.15 -8342.46 -7522.69 -Infinity 0.00 F 0.00 13 14 298.15 -8368.70 -7308.00 0.00 -Infinity F 0.00 14 13 298.15 -8437.12 -7127.59 -Infinity 0.00 F 0.00 15 16 298.15 -8344.33 -7483.17 0.00 -Infinity F 0.00 16 15 298.15 -8351.98 -7473.71 -Infinity 0.00 F 0.00 # exchange 43 1 16 298.15 -8519.54 -7448.51 -Infinity 0.00 F 0.00 2 3 298.15 -8453.84 -7453.11 0.00 -Infinity F 0.00 3 2 298.15 -8434.88 -7671.67 -Infinity 0.00 F 0.00 4 5 298.15 -8492.43 -7474.59 0.00 -Infinity F 0.00 5 4 298.15 -8434.42 -7543.39 -Infinity 0.00 F 0.00 6 7 298.15 -8434.46 -7429.27 0.00 -Infinity F 0.00 7 6 298.15 -8414.06 -7288.64 -Infinity 0.00 F 0.00 8 9 298.15 -8418.92 -7192.63 0.00 -Infinity F 0.00 9 8 298.15 -8377.71 -7463.99 -Infinity 0.00 F 0.00 10 11 298.15 -8367.86 -7410.92 0.00 -Infinity F 0.00 11 10 298.15 -8425.36 -7184.53 -Infinity 0.00 F 0.00 12 13 298.15 -8320.69 -6871.90 0.00 -Infinity F 0.00 13 12 298.15 -8402.35 -7597.48 -Infinity 0.00 F 0.00 14 15 298.15 -8382.91 -7378.93 0.00 -Infinity F 0.00 15 14 298.15 -8426.06 -6853.34 -Infinity 0.00 F 0.00 16 1 298.15 -8399.08 -7350.80 0.00 -Infinity F 0.00 # exchange 44 1 2 298.15 -8483.92 -7652.42 0.00 -Infinity F 0.00 2 1 298.15 -8484.33 -7579.86 -Infinity 0.00 F 0.00 3 4 298.15 -8474.87 -7417.87 0.00 -Infinity F 0.00 4 3 298.15 -8477.26 -7490.00 -Infinity 0.00 F 0.00 5 6 298.15 -8450.34 -7403.03 0.00 -Infinity F 0.00 6 5 298.15 -8388.27 -7561.61 -Infinity 0.00 F 0.00 7 8 298.15 -8417.87 -7236.26 0.00 -Infinity F 0.00 8 7 298.15 -8332.03 -7207.56 -Infinity 0.00 F 0.00 9 10 298.15 -8410.16 -7640.54 0.00 -Infinity F 0.00 10 9 298.15 -8449.28 -7391.97 -Infinity 0.00 F 0.00 11 12 298.15 -8439.23 -7494.74 0.00 -Infinity F 0.00 12 11 298.15 -8347.22 -7324.87 -Infinity 0.00 F 0.00 13 14 298.15 -8451.15 -7028.74 0.00 -Infinity F 0.00 14 13 298.15 -8376.62 -7510.56 -Infinity 0.00 F 0.00 15 16 298.15 -8377.57 -7138.35 0.00 -Infinity F 0.00 16 15 298.15 -8360.11 -7369.71 -Infinity 0.00 F 0.00 # exchange 45 1 16 298.15 -8481.47 -7502.88 -Infinity 0.00 F 0.00 2 3 298.15 -8443.95 -7516.65 0.00 -Infinity F 0.00 3 2 298.15 -8447.79 -7405.71 -Infinity 0.00 F 0.00 4 5 298.15 -8398.73 -7562.12 0.00 -Infinity F 0.00 5 4 298.15 -8457.98 -7218.23 -Infinity 0.00 F 0.00 6 7 298.15 -8355.54 -7407.00 0.00 -Infinity F 0.00 7 6 298.15 -8373.81 -7296.47 -Infinity 0.00 F 0.00 8 9 298.15 -8387.26 -7121.71 0.00 -Infinity F 0.00 9 8 298.15 -8349.44 -7362.66 -Infinity 0.00 F 0.00 10 11 298.15 -8359.82 -7619.10 0.00 -Infinity F 0.00 11 10 298.15 -8443.27 -7168.37 -Infinity 0.00 F 0.00 12 13 298.15 -8399.96 -7556.80 0.00 -Infinity F 0.00 13 12 298.15 -8432.63 -7361.85 -Infinity 0.00 F 0.00 14 15 298.15 -8345.24 -7598.50 0.00 -Infinity F 0.00 15 14 298.15 -8345.93 -7375.27 -Infinity 0.00 F 0.00 16 1 298.15 -8402.36 -7531.77 0.00 -Infinity F 0.00 # exchange 46 1 2 298.15 -8484.70 -7129.80 0.00 -Infinity F 0.00 2 1 298.15 -8442.65 -7462.89 -Infinity 0.00 F 0.00 3 4 298.15 -8381.76 -7547.03 0.00 -Infinity F 0.00 4 3 298.15 -8397.34 -7122.25 -Infinity 0.00 F 0.00 5 6 298.15 -8369.69 -7483.74 0.00 -Infinity F 0.00 6 5 298.15 -8375.34 -7540.75 -Infinity 0.00 F 0.00 7 8 298.15 -8391.37 -7333.40 0.00 -Infinity F 0.00 8 7 298.15 -8420.11 -7323.56 -Infinity 0.00 F 0.00 9 10 298.15 -8380.39 -7597.34 0.00 -Infinity F 0.00 10 9 298.15 -8385.68 -7540.56 -Infinity 0.00 F 0.00 11 12 298.15 -8389.19 -7393.36 0.00 -Infinity F 0.00 12 11 298.15 -8488.30 -7215.54 -Infinity 0.00 F 0.00 13 14 298.15 -8403.81 -7435.43 0.00 -Infinity F 0.00 14 13 298.15 -8314.24 -7536.71 -Infinity 0.00 F 0.00 15 16 298.15 -8441.18 -7088.74 0.00 -Infinity F 0.00 16 15 298.15 -8412.01 -7419.86 -Infinity 0.00 F 0.00 # exchange 47 1 16 298.15 -8407.97 -7355.83 -Infinity 0.00 F 0.00 2 3 298.15 -8485.38 -7437.78 0.00 -Infinity F 0.00 3 2 298.15 -8444.05 -7184.44 -Infinity 0.00 F 0.00 4 5 298.15 -8359.07 -7565.39 0.00 -Infinity F 0.00 5 4 298.15 -8466.91 -7192.42 -Infinity 0.00 F 0.00 6 7 298.15 -8393.73 -7087.51 0.00 -Infinity F 0.00 7 6 298.15 -8444.90 -7498.91 -Infinity 0.00 F 0.00 8 9 298.15 -8367.79 -7314.93 0.00 -Infinity F 0.00 9 8 298.15 -8403.22 -7278.65 -Infinity 0.00 F 0.00 10 11 298.15 -8379.72 -7469.94 0.00 -Infinity F 0.00 11 10 298.15 -8390.40 -7552.03 -Infinity 0.00 F 0.00 12 13 298.15 -8408.37 -7331.34 0.00 -Infinity F 0.00 13 12 298.15 -8403.65 -7291.41 -Infinity 0.00 F 0.00 14 15 298.15 -8364.51 -7579.92 0.00 -Infinity F 0.00 15 14 298.15 -8325.07 -7218.62 -Infinity 0.00 F 0.00 16 1 298.15 -8312.88 -6957.72 0.00 -Infinity F 0.00 # exchange 48 1 2 298.15 -8508.82 -7545.46 0.00 -Infinity F 0.00 2 1 298.15 -8449.35 -7419.38 -Infinity 0.00 F 0.00 3 4 298.15 -8397.32 -7298.25 0.00 -Infinity F 0.00 4 3 298.15 -8375.64 -7354.79 -Infinity 0.00 F 0.00 5 6 298.15 -8432.78 -7392.97 0.00 -Infinity F 0.00 6 5 298.15 -8377.97 -7389.60 -Infinity 0.00 F 0.00 7 8 298.15 -8398.10 -7343.44 0.00 -Infinity F 0.00 8 7 298.15 -8340.65 -7372.09 -Infinity 0.00 F 0.00 9 10 298.15 -8392.39 -7508.70 0.00 -Infinity F 0.00 10 9 298.15 -8380.23 -6984.42 -Infinity 0.00 F 0.00 11 12 298.15 -8374.22 -7379.00 0.00 -Infinity F 0.00 12 11 298.15 -8418.48 -7087.00 -Infinity 0.00 F 0.00 13 14 298.15 -8370.64 -7308.49 0.00 -Infinity F 0.00 14 13 298.15 -8409.97 -7444.55 -Infinity 0.00 F 0.00 15 16 298.15 -8374.22 -7145.43 0.00 -Infinity F 0.00 16 15 298.15 -8382.80 -7408.30 -Infinity 0.00 F 0.00 # exchange 49 1 16 298.15 -8406.64 -7414.10 -Infinity 0.00 F 0.00 2 3 298.15 -8408.94 -7447.47 0.00 -Infinity F 0.00 3 2 298.15 -8436.04 -7461.64 -Infinity 0.00 F 0.00 4 5 298.15 -8422.93 -7144.37 0.00 -Infinity F 0.00 5 4 298.15 -8409.71 -7314.05 -Infinity 0.00 F 0.00 6 7 298.15 -8457.33 -7011.52 0.00 -Infinity F 0.00 7 6 298.15 -8399.70 -7254.47 -Infinity 0.00 F 0.00 8 9 298.15 -8343.03 -7365.53 0.00 -Infinity F 0.00 9 8 298.15 -8404.97 -7270.11 -Infinity 0.00 F 0.00 10 11 298.15 -8370.98 -7278.65 0.00 -Infinity F 0.00 11 10 298.15 -8372.33 -7404.89 -Infinity 0.00 F 0.00 12 13 298.15 -8387.86 -7316.22 0.00 -Infinity F 0.00 13 12 298.15 -8385.47 -7569.65 -Infinity 0.00 F 0.00 14 15 298.15 -8395.86 -7361.17 0.00 -Infinity F 0.00 15 14 298.15 -8304.76 -7335.65 -Infinity 0.00 F 0.00 16 1 298.15 -8405.69 -7429.89 0.00 -Infinity F 0.00 # exchange 50 1 2 298.15 -8436.79 -7500.77 0.00 -Infinity F 0.00 2 1 298.15 -8379.91 -7664.55 -Infinity 0.00 F 0.00 3 4 298.15 -8403.21 -7456.17 0.00 -Infinity F 0.00 4 3 298.15 -8384.24 -7344.17 -Infinity 0.00 F 0.00 5 6 298.15 -8416.41 -7540.09 0.00 -Infinity F 0.00 6 5 298.15 -8406.07 -6893.33 -Infinity 0.00 F 0.00 7 8 298.15 -8386.76 -7231.86 0.00 -Infinity F 0.00 8 7 298.15 -8420.87 -7456.75 -Infinity 0.00 F 0.00 9 10 298.15 -8350.88 -7426.89 0.00 -Infinity F 0.00 10 9 298.15 -8399.02 -7489.96 -Infinity 0.00 F 0.00 11 12 298.15 -8382.66 -7271.90 0.00 -Infinity F 0.00 12 11 298.15 -8344.58 -7327.62 -Infinity 0.00 F 0.00 13 14 298.15 -8325.08 -7445.06 0.00 -Infinity F 0.00 14 13 298.15 -8432.51 -7406.95 -Infinity 0.00 F 0.00 15 16 298.15 -8447.00 -7279.87 0.00 -Infinity F 0.00 16 15 298.15 -8373.27 -7136.48 -Infinity 0.00 F 0.00