+++++++++ MiCMoS 1.2 jan 2021 +++++++++ This is the Monte Carlo module Run control .mci file header line MeOH liquid run topology file header line Methanol isolated core atoms, solute 1 0.0000 1.4250 0.0000 29 -1.3329 2 0.0000 0.0000 0.0000 13 -0.2578 3 1.0116 -0.3782 0.0000 3 0.2865 4 -0.5153 -0.3575 0.8792 3 0.2817 5 -0.5153 -0.3575 -0.8792 3 0.2817 slave atoms, solute 6 -1 0 1 2 5 5 solute atoms,total,core,slaves 6 5 1 solvent atoms,total,core,slaves 0 0 0 solute torsion functions 6 1 2 5 2.00 1.0 3.0 using CLP potentials,parameters 0.41 235.00 650.00 77000.00 cutoff for center-of-mass distances 16.0 atomic parameters,solute n.,type,species,charge,wt,polar.,diffu, acdo 1 O 29 -0.5465 16.000 0.750 0.450 -0.970 2 C 13 -0.1057 12.011 1.050 1.000 0.000 3 H 3 0.1175 1.008 0.390 0.640 0.050 4 H 3 0.1155 1.008 0.390 0.640 0.050 5 H 3 0.1155 1.008 0.390 0.640 0.050 6 H 5 0.3038 1.008 0.390 0.750 0.990 net charge on solute and solvent 0.0000 0.0000 molecular weight, solute and solvent 32.0426 0.0000 sum of + and - charges, solute and solvent 0.6522 -0.6522 0.0000 0.0000 box dimensions and max steps 44.4198 0.0200 44.4198 0.0200 44.4198 0.0200 90.00 0.00 90.00 0.00 90.00 0.00 N.solutes-atoms, N.solvents-atoms 1024 6 0 0 total parameters in solutes and solvents 9216 0 actual variables, total,solute,solvent 7168 7168 0 ivarib 0 number of particles for P control 1024. initial nonzero intramolecular energies solute, solvent, tot intramolecular energy 96.1 0.0 96.1 Intermolecular energies LP energies, u,v,uv********** 0.00 0.00 Coul energies, u,v,uv 24.54 0.00 0.00 Total LP,Coul,total E********** 24.54********** box dipole energy 0.00 multiples of box dim 1.0 1.0 1.0 Eintra,Elp,Eq,Edip,Et,box,initial values 96.1********* 24.5 0.0********* 44.4198 44.4198 44.4198 90.00 90.00 90.00 Ecoh,Et per mol.,vbox,dens,initial values **************** 87645.54 0.622 Temperature,n.moves,nboxc,ncomc,nwribox,nwrie 298.00 1000000 0 1000 0 0 MC steps 0.70 50.00 10.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 set P, interval for P control 1.0 700 isotropic box ch. or pressure control Isobaric-Isothermal ensemble (IIE) P control MC moves initial 1400 44.295 44.295 44.295 90.000 90.000 90.000 1. box data 2000 97.1********* -611.2 0.0********* ens data ********* 0.0 0.0 -611.2 0.0 0.0 4000 99.4********* -1153.6 0.0********* ens data ********* 0.0 0.0 -1153.6 0.0 0.0 4200 44.584 44.584 44.584 90.000 90.000 90.000 1. box data 5600 44.986 44.986 44.986 90.000 90.000 90.000 1. box data 6000 100.5********* -1390.9 0.0********* ens data ********* 0.0 0.0 -1390.9 0.0 0.0 6300 45.104 45.104 45.104 90.000 90.000 90.000 1. box data 8000 101.02236300.8 -1785.2 0.02234616.6 ens data 2236300.8 0.0 0.0 -1785.2 0.0 0.0 10000 103.82104500.6 -2134.9 0.02102469.5 ens data 2104500.6 0.0 0.0 -2134.9 0.0 0.0 10500 45.520 45.520 45.520 90.000 90.000 90.000 1. box data 12000 105.6 77556.3 -2484.9 0.0 75177.1 ens data 77556.3 0.0 0.0 -2484.9 0.0 0.0 13300 45.664 45.664 45.664 90.000 90.000 90.000 1. box data 14000 45.883 45.883 45.883 90.000 90.000 90.000 1. box data 14000 106.1 47170.4 -2740.0 0.0 44536.4 ens data 47170.4 0.0 0.0 -2740.0 0.0 0.0 15400 46.099 46.099 46.099 90.000 90.000 90.000 1. box data 16000 106.9 33506.9 -3033.1 0.0 30580.6 ens data 33506.9 0.0 0.0 -3033.1 0.0 0.0 16100 46.509 46.509 46.509 90.000 90.000 90.000 1. box data 17500 46.623 46.623 46.623 90.000 90.000 90.000 1. box data 18000 107.9 13054.0 -3119.9 0.0 10042.0 ens data 13054.0 0.0 0.0 -3119.9 0.0 0.0 18900 46.688 46.688 46.688 90.000 90.000 90.000 1. box data 20000 110.5 10662.0 -3358.7 0.0 7413.8 ens data 10662.0 0.0 0.0 -3358.7 0.0 0.0 21000 46.911 46.911 46.911 90.000 90.000 90.000 1. box data 21700 46.978 46.978 46.978 90.000 90.000 90.000 1. box data 22000 111.6 7620.7 -3492.1 0.0 4240.2 ens data 7620.7 0.0 0.0 -3492.1 0.0 0.0 22400 47.224 47.224 47.224 90.000 90.000 90.000 1. box data 23800 47.442 47.442 47.442 90.000 90.000 90.000 1. box data 24000 112.9 4971.6 -3618.1 0.0 1466.4 ens data 4971.6 0.0 0.0 -3618.1 0.0 0.0 24500 47.611 47.611 47.611 90.000 90.000 90.000 1. box data 25200 47.907 47.907 47.907 90.000 90.000 90.000 1. box data 26000 113.7 2955.4 -3726.6 0.0 -657.5 ens data 2955.4 0.0 0.0 -3726.6 0.0 0.0 26600 48.197 48.197 48.197 90.000 90.000 90.000 1. box data 28000 114.6 -3066.7 -3815.2 0.0 -6767.3 ens data -3066.7 0.0 0.0 -3815.2 0.0 0.0 30000 116.2 -6277.1 -4046.9 0.0 -10207.8 ens data -6277.1 0.0 0.0 -4046.9 0.0 0.0 32000 116.5 -6694.0 -4294.8 0.0 -10872.3 ens data -6694.0 0.0 0.0 -4294.8 0.0 0.0 32200 48.491 48.491 48.491 90.000 90.000 90.000 1. box data 34000 118.7 -6852.8 -4351.4 0.0 -11085.4 ens data -6852.8 0.0 0.0 -4351.4 0.0 0.0 34300 48.439 48.439 48.439 90.000 90.000 90.000 1. box data 35000 48.377 48.377 48.377 90.000 90.000 90.000 1. box data 35700 48.312 48.312 48.312 90.000 90.000 90.000 1. box data 36000 121.7 -7043.5 -4694.0 0.0 -11615.8 ens data -7043.5 0.0 0.0 -4694.0 0.0 0.0 37800 48.134 48.134 48.134 90.000 90.000 90.000 1. box data 38000 122.0 -7174.8 -4953.6 0.0 -12006.4 ens data -7174.8 0.0 0.0 -4953.6 0.0 0.0 40000 124.0 -7333.5 -5123.9 0.0 -12333.4 ens data -7333.5 0.0 0.0 -5123.9 0.0 0.0 42000 125.7 -7574.3 -5221.9 0.0 -12670.6 ens data -7574.3 0.0 0.0 -5221.9 0.0 0.0 42700 48.024 48.024 48.024 90.000 90.000 90.000 1. box data 43400 48.047 48.047 48.047 90.000 90.000 90.000 1. box data 44000 127.4 -7699.1 -5393.9 0.0 -12965.6 ens data -7699.1 0.0 0.0 -5393.9 0.0 0.0 45500 48.024 48.024 48.024 90.000 90.000 90.000 1. box data 46000 128.5 -7894.8 -5516.9 0.0 -13283.2 ens data -7894.8 0.0 0.0 -5516.9 0.0 0.0 46200 47.937 47.937 47.937 90.000 90.000 90.000 1. box data 47600 47.561 47.561 47.561 90.000 90.000 90.000 1. box data 48000 129.7 -7921.8 -5881.9 0.0 -13674.1 ens data -7921.8 0.0 0.0 -5881.9 0.0 0.0 48300 47.336 47.336 47.336 90.000 90.000 90.000 1. box data 49000 47.357 47.357 47.357 90.000 90.000 90.000 1. box data 50000 130.7 -8003.8 -6154.4 0.0 -14027.5 ens data -8003.8 0.0 0.0 -6154.4 0.0 0.0 52000 132.5 -8168.1 -6268.8 0.0 -14304.4 ens data -8168.1 0.0 0.0 -6268.8 0.0 0.0 53900 47.239 47.239 47.239 90.000 90.000 90.000 1. box data 54000 133.4 -8196.0 -6496.3 0.0 -14558.9 ens data -8196.0 0.0 0.0 -6496.3 0.0 0.0 55300 47.187 47.187 47.187 90.000 90.000 90.000 1. box data 56000 135.0 -8388.7 -6638.9 0.0 -14892.6 ens data -8388.7 0.0 0.0 -6638.9 0.0 0.0 56700 46.755 46.755 46.755 90.000 90.000 90.000 1. box data 58000 136.5 -8399.3 -6991.8 0.0 -15254.6 ens data -8399.3 0.0 0.0 -6991.8 0.0 0.0 58100 46.753 46.753 46.753 90.000 90.000 90.000 1. box data 60000 138.4 -8722.6 -7021.8 0.0 -15606.0 ens data -8722.6 0.0 0.0 -7021.8 0.0 0.0 60200 46.571 46.571 46.571 90.000 90.000 90.000 1. box data 62000 138.2 -8811.0 -7192.5 0.0 -15865.3 ens data -8811.0 0.0 0.0 -7192.5 0.0 0.0 63000 46.559 46.559 46.559 90.000 90.000 90.000 1. box data 64000 139.7 -8974.2 -7307.8 0.0 -16142.3 ens data -8974.2 0.0 0.0 -7307.8 0.0 0.0 66000 142.3 -9045.8 -7408.7 0.0 -16312.3 ens data -9045.8 0.0 0.0 -7408.7 0.0 0.0 66500 46.433 46.433 46.433 90.000 90.000 90.000 1. box data 67200 46.413 46.413 46.413 90.000 90.000 90.000 1. box data 68000 143.1 -9028.4 -7622.0 0.0 -16507.3 ens data -9028.4 0.0 0.0 -7622.0 0.0 0.0 70000 144.3 -9116.8 -7743.9 0.0 -16716.4 ens data -9116.8 0.0 0.0 -7743.9 0.0 0.0 72000 145.5 -9234.5 -7694.9 0.0 -16783.9 ens data -9234.5 0.0 0.0 -7694.9 0.0 0.0 72800 46.324 46.324 46.324 90.000 90.000 90.000 1. box data 74000 146.6 -9269.9 -7846.3 0.0 -16969.6 ens data -9269.9 0.0 0.0 -7846.3 0.0 0.0 74200 46.258 46.258 46.258 90.000 90.000 90.000 1. box data 75600 46.267 46.267 46.267 90.000 90.000 90.000 1. box data 76000 146.2 -9250.4 -8003.7 0.0 -17107.8 ens data -9250.4 0.0 0.0 -8003.7 0.0 0.0 77700 46.028 46.028 46.028 90.000 90.000 90.000 1. box data 78000 147.4 -9363.0 -8161.9 0.0 -17377.6 ens data -9363.0 0.0 0.0 -8161.9 0.0 0.0 79100 45.769 45.769 45.769 90.000 90.000 90.000 1. box data 80000 148.9 -9372.3 -8414.0 0.0 -17637.4 ens data -9372.3 0.0 0.0 -8414.0 0.0 0.0 80500 45.738 45.738 45.738 90.000 90.000 90.000 1. box data 82000 151.2 -9498.6 -8505.4 0.0 -17852.8 ens data -9498.6 0.0 0.0 -8505.4 0.0 0.0 82600 45.711 45.711 45.711 90.000 90.000 90.000 1. box data 84000 152.1 -9619.5 -8620.2 0.0 -18087.6 ens data -9619.5 0.0 0.0 -8620.2 0.0 0.0 86000 155.4 -9612.2 -8721.6 0.0 -18178.5 ens data -9612.2 0.0 0.0 -8721.6 0.0 0.0 86100 45.686 45.686 45.686 90.000 90.000 90.000 1. box data 88000 156.7 -9717.2 -8700.4 0.0 -18260.9 ens data -9717.2 0.0 0.0 -8700.4 0.0 0.0 88200 45.504 45.504 45.504 90.000 90.000 90.000 1. box data 88900 45.484 45.484 45.484 90.000 90.000 90.000 1. box data 89600 45.422 45.422 45.422 90.000 90.000 90.000 1. box data 90000 157.3 -9707.5 -8937.6 0.0 -18487.8 ens data -9707.5 0.0 0.0 -8937.6 0.0 0.0 92000 157.2 -9839.0 -8897.2 0.0 -18579.0 ens data -9839.0 0.0 0.0 -8897.2 0.0 0.0 94000 158.5 -9893.9 -8997.3 0.0 -18732.8 ens data -9893.9 0.0 0.0 -8997.3 0.0 0.0 95900 45.181 45.181 45.181 90.000 90.000 90.000 1. box data 96000 158.7 -9860.3 -9232.0 0.0 -18933.6 ens data -9860.3 0.0 0.0 -9232.0 0.0 0.0 97300 45.095 45.095 45.095 90.000 90.000 90.000 1. box data 98000 158.8 -9992.5 -9303.4 0.0 -19137.1 ens data -9992.5 0.0 0.0 -9303.4 0.0 0.0 100000 159.1 -10085.0 -9299.1 0.0 -19225.0 ens data -10085.0 0.0 0.0 -9299.1 0.0 0.0 102000 161.0 -10177.5 -9358.2 0.0 -19374.8 ens data -10177.5 0.0 0.0 -9358.2 0.0 0.0 102900 44.954 44.954 44.954 90.000 90.000 90.000 1. box data 104000 162.8 -10196.7 -9477.3 0.0 -19511.2 ens data -10196.7 0.0 0.0 -9477.3 0.0 0.0 106000 163.6 -10250.3 -9511.6 0.0 -19598.3 ens data -10250.3 0.0 0.0 -9511.6 0.0 0.0 107800 44.955 44.955 44.955 90.000 90.000 90.000 1. box data 108000 166.3 -10322.5 -9610.2 0.0 -19766.5 ens data -10322.5 0.0 0.0 -9610.2 0.0 0.0 110000 168.8 -10314.2 -9651.4 0.0 -19796.8 ens data -10314.2 0.0 0.0 -9651.4 0.0 0.0 110600 44.840 44.840 44.840 90.000 90.000 90.000 1. box data 112000 170.3 -10382.9 -9822.5 0.0 -20035.1 ens data -10382.9 0.0 0.0 -9822.5 0.0 0.0 114000 172.1 -10411.4 -9883.9 0.0 -20123.3 ens data -10411.4 0.0 0.0 -9883.9 0.0 0.0 116000 173.1 -10431.5 -9967.2 0.0 -20225.7 ens data -10431.5 0.0 0.0 -9967.2 0.0 0.0 118000 176.6 -10468.1 -9990.6 0.0 -20282.1 ens data -10468.1 0.0 0.0 -9990.6 0.0 0.0 119000 44.803 44.803 44.803 90.000 90.000 90.000 1. box data 120000 177.4 -10431.9 -10072.2 0.0 -20326.8 ens data -10431.9 0.0 0.0 -10072.2 0.0 0.0 122000 179.0 -10375.5 -10141.6 0.0 -20338.1 ens data -10375.5 0.0 0.0 -10141.6 0.0 0.0 124000 179.9 -10461.6 -10234.1 0.0 -20515.9 ens data -10461.6 0.0 0.0 -10234.1 0.0 0.0 126000 182.3 -10475.6 -10273.9 0.0 -20567.2 ens data -10475.6 0.0 0.0 -10273.9 0.0 0.0 126700 44.878 44.878 44.878 90.000 90.000 90.000 1. box data 128000 182.8 -10522.9 -10285.0 0.0 -20625.2 ens data -10522.9 0.0 0.0 -10285.0 0.0 0.0 128100 44.840 44.840 44.840 90.000 90.000 90.000 1. box data 128800 44.571 44.571 44.571 90.000 90.000 90.000 1. box data 130000 184.2 -10434.6 -10601.2 0.0 -20851.6 ens data -10434.6 0.0 0.0 -10601.2 0.0 0.0 132000 185.4 -10490.3 -10592.3 0.0 -20897.1 ens data -10490.3 0.0 0.0 -10592.3 0.0 0.0 134000 186.0 -10690.9 -10476.2 0.0 -20981.1 ens data -10690.9 0.0 0.0 -10476.2 0.0 0.0 136000 188.2 -10853.4 -10431.3 0.0 -21096.5 ens data -10853.4 0.0 0.0 -10431.3 0.0 0.0 138000 188.2 -10835.1 -10530.1 0.0 -21176.9 ens data -10835.1 0.0 0.0 -10530.1 0.0 0.0 140000 190.2 -10780.7 -10667.6 0.0 -21258.1 ens data -10780.7 0.0 0.0 -10667.6 0.0 0.0 140700 44.392 44.392 44.392 90.000 90.000 90.000 1. box data 141400 44.343 44.343 44.343 90.000 90.000 90.000 1. box data 142000 191.6 -10801.1 -10808.5 0.0 -21418.0 ens data -10801.1 0.0 0.0 -10808.5 0.0 0.0 143500 44.356 44.356 44.356 90.000 90.000 90.000 1. box data 144000 191.6 -10839.5 -10826.7 0.0 -21474.5 ens data -10839.5 0.0 0.0 -10826.7 0.0 0.0 146000 192.6 -10980.0 -10753.5 0.0 -21540.9 ens data -10980.0 0.0 0.0 -10753.5 0.0 0.0 148000 193.7 -10965.6 -10823.8 0.0 -21595.7 ens data -10965.6 0.0 0.0 -10823.8 0.0 0.0 150000 195.0 -11002.7 -10931.0 0.0 -21738.7 ens data -11002.7 0.0 0.0 -10931.0 0.0 0.0 150500 44.328 44.328 44.328 90.000 90.000 90.000 1. box data 152000 196.9 -10917.9 -11031.9 0.0 -21753.0 ens data -10917.9 0.0 0.0 -11031.9 0.0 0.0 154000 198.0 -11041.8 -11007.0 0.0 -21850.8 ens data -11041.8 0.0 0.0 -11007.0 0.0 0.0 156000 198.2 -10987.9 -11149.4 0.0 -21939.2 ens data -10987.9 0.0 0.0 -11149.4 0.0 0.0 156100 44.288 44.288 44.288 90.000 90.000 90.000 1. box data 156800 44.055 44.055 44.055 90.000 90.000 90.000 1. box data 158000 198.2 -10921.5 -11495.5 0.0 -22218.9 ens data -10921.5 0.0 0.0 -11495.5 0.0 0.0 160000 199.6 -11047.9 -11455.5 0.0 -22303.8 ens data -11047.9 0.0 0.0 -11455.5 0.0 0.0 162000 199.3 -11055.8 -11381.0 0.0 -22237.5 ens data -11055.8 0.0 0.0 -11381.0 0.0 0.0 164000 200.1 -11074.5 -11474.0 0.0 -22348.4 ens data -11074.5 0.0 0.0 -11474.0 0.0 0.0 166000 199.6 -11003.7 -11544.1 0.0 -22348.1 ens data -11003.7 0.0 0.0 -11544.1 0.0 0.0 168000 200.0 -11080.4 -11515.3 0.0 -22395.7 ens data -11080.4 0.0 0.0 -11515.3 0.0 0.0 170000 201.3 -11185.2 -11467.3 0.0 -22451.2 ens data -11185.2 0.0 0.0 -11467.3 0.0 0.0 172000 201.8 -11178.6 -11513.7 0.0 -22490.4 ens data -11178.6 0.0 0.0 -11513.7 0.0 0.0 174000 203.4 -11231.9 -11529.6 0.0 -22558.2 ens data -11231.9 0.0 0.0 -11529.6 0.0 0.0 176000 204.4 -11286.5 -11521.2 0.0 -22603.3 ens data -11286.5 0.0 0.0 -11521.2 0.0 0.0 177800 44.015 44.015 44.015 90.000 90.000 90.000 1. box data 178000 204.7 -11221.6 -11632.4 0.0 -22649.4 ens data -11221.6 0.0 0.0 -11632.4 0.0 0.0 178500 44.015 44.015 44.015 90.000 90.000 90.000 1. box data 180000 205.3 -11255.6 -11591.3 0.0 -22641.6 ens data -11255.6 0.0 0.0 -11591.3 0.0 0.0 181300 43.993 43.993 43.993 90.000 90.000 90.000 1. box data 182000 205.7 -11303.1 -11638.3 0.0 -22735.6 ens data -11303.1 0.0 0.0 -11638.3 0.0 0.0 182700 43.893 43.893 43.893 90.000 90.000 90.000 1. box data 183400 43.859 43.859 43.859 90.000 90.000 90.000 1. box data 184000 208.3 -11218.5 -11780.0 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-13741.2 -15195.2 0.0 -28391.5 ens data -13741.2 0.0 0.0 -15195.2 0.0 0.0 940000 544.2 -13736.9 -15190.0 0.0 -28382.7 ens data -13736.9 0.0 0.0 -15190.0 0.0 0.0 940100 41.668 41.668 41.668 90.000 90.000 90.000 1. box data 940800 41.751 41.751 41.751 90.000 90.000 90.000 1. box data 942000 548.1 -13763.7 -15090.6 0.0 -28306.2 ens data -13763.7 0.0 0.0 -15090.6 0.0 0.0 942200 41.672 41.672 41.672 90.000 90.000 90.000 1. box data 944000 547.6 -13676.9 -15222.1 0.0 -28351.4 ens data -13676.9 0.0 0.0 -15222.1 0.0 0.0 945000 41.704 41.704 41.704 90.000 90.000 90.000 1. box data 946000 550.2 -13720.2 -15183.2 0.0 -28353.2 ens data -13720.2 0.0 0.0 -15183.2 0.0 0.0 948000 552.6 -13685.3 -15115.8 0.0 -28248.5 ens data -13685.3 0.0 0.0 -15115.8 0.0 0.0 950000 554.7 -13753.7 -15174.8 0.0 -28373.8 ens data -13753.7 0.0 0.0 -15174.8 0.0 0.0 952000 555.7 -13756.2 -15174.5 0.0 -28375.0 ens data -13756.2 0.0 0.0 -15174.5 0.0 0.0 954000 556.1 -13793.3 -15262.5 0.0 -28499.6 ens data -13793.3 0.0 0.0 -15262.5 0.0 0.0 956000 555.1 -13740.5 -15277.9 0.0 -28463.3 ens data -13740.5 0.0 0.0 -15277.9 0.0 0.0 958000 556.5 -13796.3 -15287.9 0.0 -28527.7 ens data -13796.3 0.0 0.0 -15287.9 0.0 0.0 960000 557.0 -13794.2 -15232.0 0.0 -28469.1 ens data -13794.2 0.0 0.0 -15232.0 0.0 0.0 962000 555.5 -13899.0 -15233.3 0.0 -28576.8 ens data -13899.0 0.0 0.0 -15233.3 0.0 0.0 964000 558.2 -13835.9 -15267.7 0.0 -28545.5 ens data -13835.9 0.0 0.0 -15267.7 0.0 0.0 966000 559.6 -13823.4 -15224.4 0.0 -28488.2 ens data -13823.4 0.0 0.0 -15224.4 0.0 0.0 968000 561.3 -13832.3 -15175.8 0.0 -28446.8 ens data -13832.3 0.0 0.0 -15175.8 0.0 0.0 969500 41.681 41.681 41.681 90.000 90.000 90.000 1. box data 970000 561.3 -13770.4 -15229.9 0.0 -28438.9 ens data -13770.4 0.0 0.0 -15229.9 0.0 0.0 972000 560.7 -13652.3 -15312.1 0.0 -28403.6 ens data -13652.3 0.0 0.0 -15312.1 0.0 0.0 974000 563.0 -13770.6 -15270.5 0.0 -28478.1 ens data -13770.6 0.0 0.0 -15270.5 0.0 0.0 976000 565.0 -13777.6 -15271.2 0.0 -28483.8 ens data -13777.6 0.0 0.0 -15271.2 0.0 0.0 978000 564.9 -13772.3 -15248.8 0.0 -28456.3 ens data -13772.3 0.0 0.0 -15248.8 0.0 0.0 980000 566.4 -13867.0 -15114.4 0.0 -28414.9 ens data -13867.0 0.0 0.0 -15114.4 0.0 0.0 982000 563.9 -13821.7 -15169.7 0.0 -28427.5 ens data -13821.7 0.0 0.0 -15169.7 0.0 0.0 984000 561.4 -13817.7 -15101.6 0.0 -28357.8 ens data -13817.7 0.0 0.0 -15101.6 0.0 0.0 986000 564.5 -13778.1 -15107.2 0.0 -28320.8 ens data -13778.1 0.0 0.0 -15107.2 0.0 0.0 988000 564.7 -13942.5 -15111.7 0.0 -28489.6 ens data -13942.5 0.0 0.0 -15111.7 0.0 0.0 989100 41.603 41.603 41.603 90.000 90.000 90.000 1. box data 990000 563.2 -13696.7 -15199.6 0.0 -28333.0 ens data -13696.7 0.0 0.0 -15199.6 0.0 0.0 992000 566.3 -13732.1 -15189.3 0.0 -28355.1 ens data -13732.1 0.0 0.0 -15189.3 0.0 0.0 994000 565.7 -13718.8 -15145.0 0.0 -28298.1 ens data -13718.8 0.0 0.0 -15145.0 0.0 0.0 996000 566.1 -13727.8 -15194.3 0.0 -28356.0 ens data -13727.8 0.0 0.0 -15194.3 0.0 0.0 997500 41.668 41.668 41.668 90.000 90.000 90.000 1. box data 998000 565.7 -13887.3 -15080.1 0.0 -28401.8 ens data -13887.3 0.0 0.0 -15080.1 0.0 0.0 1000000 569.6 -13901.5 -15106.2 0.0 -28438.0 ens data -13901.5 0.0 0.0 -15106.2 0.0 0.0 last step 1000000 general,tot,acc,rej, box,tot,acc,rej 998572 600174 398398 1428 210 1218 Methanol i acceptance ratio, total,box 60.10 14.71 final result at last MC step 569.6 -13901.5 -15106.2 0.0 -28438.0 41.6678 41.6678 41.6678 90.00 90.00 90.00 Intermolecular energies LP energies, u,v,uv -13901.50 0.00 0.00 Coul energies, u,v,uv -15106.17 0.00 0.00 Total LP,Coul,total E -13901.50 -15106.17 -28438.02 box dipole energy 0.00 Methanol i final Ecoh,Et per mol.,vbox,dens -28.3 -27.8 72343.91 0.753 normal end of operation