###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Limited Memory BFGS Quasi-Newton Optimization : QN Iter F Value G RMS F Move X Move Angle FG Call Comment 0 0.6798D+10 0.2027D+11 1 1 0.2157D+09 0.5099D+09 0.6582D+10 0.0340 0.00 2 Success 2 0.1598D+09 0.3673D+09 0.5593D+08 0.0009 1.43 3 Success 3 0.8115D+08 0.1745D+09 0.7862D+08 0.0020 1.45 4 Success 4 0.4568D+08 0.9215D+08 0.3547D+08 0.0018 1.49 5 Success 5 0.2510D+08 0.4674D+08 0.2058D+08 0.0021 1.73 6 Success 6 0.1425D+08 0.2410D+08 0.1085D+08 0.0021 2.51 7 Success 7 0.8252D+07 0.1237D+08 0.5993D+07 0.0023 4.32 8 Success 8 0.4916D+07 0.6392D+07 0.3335D+07 0.0025 7.43 9 Success 9 0.2971D+07 0.3305D+07 0.1945D+07 0.0028 11.50 10 Success 10 0.1803D+07 0.1707D+07 0.1168D+07 0.0033 15.33 11 Success 11 0.1120D+07 0.8978D+06 0.6825D+06 0.0039 18.72 12 Success 12 0.7404D+06 0.5132D+06 0.3799D+06 0.0042 24.14 13 Success 13 0.5280D+06 0.3472D+06 0.2124D+06 0.0046 35.14 14 Success 14 0.4030D+06 0.2835D+06 0.1250D+06 0.0052 51.24 15 Success 15 0.3225D+06 0.2572D+06 0.8048D+05 0.0063 66.17 16 Success 16 0.2654D+06 0.2393D+06 0.5708D+05 0.0081 75.91 17 Success 17 0.2199D+06 0.2175D+06 0.4545D+05 0.0107 81.12 18 Success 18 0.1781D+06 0.1865D+06 0.4187D+05 0.0153 83.81 19 Success 19 0.1363D+06 0.1455D+06 0.4175D+05 0.0240 85.42 20 Success 20 0.9876D+05 0.1027D+06 0.3757D+05 0.0340 86.33 21 Success 21 74379.2543 73048.6896 24378.6508 0.0340 86.74 22 Success 22 51757.0423 44302.8216 22622.2120 0.0340 85.45 23 Success 23 34941.6710 23138.9288 16815.3713 0.0253 81.90 24 Success 24 24242.2360 12209.7713 10699.4350 0.0121 69.99 25 Success 25 17641.9893 6159.3287 6600.2467 0.0127 67.02 26 Success 26 13573.2149 3201.8198 4068.7743 0.0134 63.73 27 Success 27 10485.8595 1618.7008 3087.3554 0.0154 53.80 28 Success 28 9204.8548 1365.5281 1281.0047 0.0340 78.47 29 Success 29 7134.1493 845.4548 2070.7056 0.0183 47.00 30 Success 30 5344.7787 508.4868 1789.3705 0.0340 58.30 31 Success 31 4281.9111 295.3299 1062.8676 0.0340 57.55 32 Success 32 3681.0561 179.7985 600.8550 0.0340 60.46 33 Success 33 3312.7697 136.9595 368.2864 0.0340 62.59 34 Success 34 2928.2848 120.6200 384.4849 0.0340 53.79 35 Success 35 2431.6374 100.2045 496.6474 0.0340 28.45 36 Success 36 2079.3399 86.6807 352.2975 0.0340 42.50 37 Success 37 1745.5597 73.7667 333.7802 0.0340 35.80 38 Success 38 1488.3533 64.0913 257.2065 0.0340 43.27 39 Success 39 1254.3328 55.1661 234.0205 0.0340 40.18 40 Success 40 1064.9561 48.0473 189.3767 0.0340 44.38 41 Success 41 897.7384 41.7056 167.2177 0.0340 43.56 42 Success 42 758.0880 36.4500 139.6505 0.0340 45.97 43 Success 43 636.7615 31.8592 121.3265 0.0340 46.34 44 Success 44 533.3914 27.9579 103.3701 0.0340 47.79 45 Success 45 443.8210 24.5620 89.5704 0.0340 48.48 46 Success 46 366.4465 21.6257 77.3745 0.0340 49.36 47 Success 47 298.9581 19.0502 67.4884 0.0340 49.83 48 Success 48 240.2340 16.8017 58.7241 0.0340 50.43 49 Success 49 188.5067 14.8067 51.7273 0.0340 50.48 50 Success 50 143.0574 13.0478 45.4494 0.0340 50.61 51 Success 51 103.0124 11.4921 40.0450 0.0340 50.62 52 Success 52 67.7619 10.1183 35.2505 0.0340 50.65 53 Success 53 36.8253 8.9099 30.9366 0.0340 50.82 54 Success 54 9.6677 7.8472 27.1577 0.0340 50.97 55 Success 55 -14.2122 6.9111 23.8798 0.0340 51.06 56 Success 56 -35.2091 6.0874 20.9970 0.0340 51.14 57 Success 57 -53.6903 5.3615 18.4812 0.0340 51.17 58 Success 58 -69.9624 4.7215 16.2721 0.0340 51.19 59 Success 59 -84.2942 4.1566 14.3318 0.0340 51.17 60 Success 60 -96.9164 3.6577 12.6222 0.0340 51.14 61 Success 61 -108.0293 3.2168 11.1128 0.0340 51.11 62 Success 62 -117.8084 2.8272 9.7791 0.0340 51.07 63 Success 63 -126.4087 2.4828 8.6003 0.0340 51.03 64 Success 64 -133.9691 2.1787 7.5604 0.0340 50.99 65 Success 65 -140.6153 1.9102 6.6461 0.0340 50.91 66 Success 66 -146.4607 1.6738 5.8455 0.0340 50.79 67 Success 67 -151.6094 1.4660 5.1487 0.0340 50.59 68 Success 68 -160.2294 1.1164 8.6200 0.0680 50.28 70 Success 69 -163.8302 0.9715 3.6008 0.0340 48.19 71 SmallGrad LBFGS -- Normal Termination due to SmallGrad Final Function Value : -163.8302 Final RMS Gradient : 0.9715 Final Gradient Norm : 11.8982 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 8.10.5 February 2023 ## ## ## ## Copyright (c) Jay William Ponder 1990-2023 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Molecular Dynamics Trajectory via Modified Beeman Algorithm Average Values for the Last 100 Out of 100 Dynamics Steps Simulation Time 0.5000 Picosecond Total Energy -92.5708 Kcal/mole (+/- 3.9282) Potential Energy -156.2829 Kcal/mole (+/- 2.9478) Kinetic Energy 63.7121 Kcal/mole (+/- 5.4432) Temperature 143.45 Kelvin (+/- 12.26) Pressure 215.09 Atmosphere (+/- 170.87) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 200 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -85.3599 Kcal/mole (+/- 3.6442) Potential Energy -149.5108 Kcal/mole (+/- 3.5803) Kinetic Energy 64.1509 Kcal/mole (+/- 2.1694) Temperature 144.44 Kelvin (+/- 4.88) Pressure -123.94 Atmosphere (+/- 22.86) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 200 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -143.4817 Kcal/mole Current Kinetic 67.7130 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File argon.arc Average Values for the Last 100 Out of 300 Dynamics Steps Simulation Time 1.5000 Picosecond Total Energy -75.2980 Kcal/mole (+/- 3.4380) Potential Energy -141.9878 Kcal/mole (+/- 1.9554) Kinetic Energy 66.6899 Kcal/mole (+/- 2.1601) Temperature 150.15 Kelvin (+/- 4.86) Pressure -129.63 Atmosphere (+/- 32.45) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 400 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -71.8716 Kcal/mole (+/- 2.6871) Potential Energy -139.8555 Kcal/mole (+/- 1.1734) Kinetic Energy 67.9839 Kcal/mole (+/- 2.8006) Temperature 153.07 Kelvin (+/- 6.31) Pressure -45.21 Atmosphere (+/- 15.61) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 400 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -143.2219 Kcal/mole Current Kinetic 70.3950 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File argon.arc Average Values for the Last 100 Out of 500 Dynamics Steps Simulation Time 2.5000 Picosecond Total Energy -73.4967 Kcal/mole (+/- 3.2092) Potential Energy -142.6329 Kcal/mole (+/- 1.1232) Kinetic Energy 69.1362 Kcal/mole (+/- 2.5126) Temperature 155.66 Kelvin (+/- 5.66) Pressure -34.45 Atmosphere (+/- 56.29) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 600 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -76.3772 Kcal/mole (+/- 6.4537) Potential Energy -142.1666 Kcal/mole (+/- 2.4170) Kinetic Energy 65.7894 Kcal/mole (+/- 5.5272) Temperature 148.13 Kelvin (+/- 12.44) Pressure 18.74 Atmosphere (+/- 58.33) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 600 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -139.4420 Kcal/mole Current Kinetic 58.7511 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File argon.arc Average Values for the Last 100 Out of 700 Dynamics Steps Simulation Time 3.5000 Picosecond Total Energy -70.8970 Kcal/mole (+/- 2.9482) Potential Energy -139.7815 Kcal/mole (+/- 2.1211) Kinetic Energy 68.8846 Kcal/mole (+/- 2.7322) Temperature 155.10 Kelvin (+/- 6.15) Pressure 29.92 Atmosphere (+/- 34.69) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 800 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -69.4473 Kcal/mole (+/- 2.9161) Potential Energy -137.3011 Kcal/mole (+/- 1.1404) Kinetic Energy 67.8538 Kcal/mole (+/- 3.7339) Temperature 152.78 Kelvin (+/- 8.41) Pressure -63.38 Atmosphere (+/- 57.85) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 800 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -138.5897 Kcal/mole Current Kinetic 71.4704 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File argon.arc Average Values for the Last 100 Out of 900 Dynamics Steps Simulation Time 4.5000 Picosecond Total Energy -69.6899 Kcal/mole (+/- 2.3777) Potential Energy -136.2395 Kcal/mole (+/- 1.5417) Kinetic Energy 66.5496 Kcal/mole (+/- 2.3708) Temperature 149.84 Kelvin (+/- 5.34) Pressure -93.66 Atmosphere (+/- 36.63) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1000 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -69.3896 Kcal/mole (+/- 2.4534) Potential Energy -135.6093 Kcal/mole (+/- 2.2432) Kinetic Energy 66.2197 Kcal/mole (+/- 2.7593) Temperature 149.10 Kelvin (+/- 6.21) Pressure -68.82 Atmosphere (+/- 42.48) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -137.6943 Kcal/mole Current Kinetic 63.5234 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File argon.arc Average Values for the Last 100 Out of 1100 Dynamics Steps Simulation Time 5.5000 Picosecond Total Energy -73.4981 Kcal/mole (+/- 1.9009) Potential Energy -138.1565 Kcal/mole (+/- 2.0604) Kinetic Energy 64.6584 Kcal/mole (+/- 2.8531) Temperature 145.58 Kelvin (+/- 6.42) Pressure -17.60 Atmosphere (+/- 40.78) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1200 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -76.0690 Kcal/mole (+/- 1.7009) Potential Energy -138.2097 Kcal/mole (+/- 2.6893) Kinetic Energy 62.1407 Kcal/mole (+/- 2.4081) Temperature 139.91 Kelvin (+/- 5.42) Pressure -74.82 Atmosphere (+/- 46.49) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1200 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -138.8627 Kcal/mole Current Kinetic 63.4088 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File argon.arc Average Values for the Last 100 Out of 1300 Dynamics Steps Simulation Time 6.5000 Picosecond Total Energy -67.1173 Kcal/mole (+/- 4.9756) Potential Energy -135.9755 Kcal/mole (+/- 1.3531) Kinetic Energy 68.8582 Kcal/mole (+/- 4.1213) Temperature 155.04 Kelvin (+/- 9.28) Pressure 0.79 Atmosphere (+/- 26.68) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1400 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -70.5310 Kcal/mole (+/- 2.9925) Potential Energy -136.1040 Kcal/mole (+/- 1.0647) Kinetic Energy 65.5730 Kcal/mole (+/- 3.0090) Temperature 147.64 Kelvin (+/- 6.77) Pressure -92.13 Atmosphere (+/- 27.49) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1400 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -135.5294 Kcal/mole Current Kinetic 59.5613 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File argon.arc Average Values for the Last 100 Out of 1500 Dynamics Steps Simulation Time 7.5000 Picosecond Total Energy -67.0222 Kcal/mole (+/- 4.2816) Potential Energy -133.0857 Kcal/mole (+/- 2.9083) Kinetic Energy 66.0635 Kcal/mole (+/- 2.9316) Temperature 148.74 Kelvin (+/- 6.60) Pressure -45.28 Atmosphere (+/- 53.59) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1600 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -63.3667 Kcal/mole (+/- 2.3232) Potential Energy -132.3888 Kcal/mole (+/- 1.8199) Kinetic Energy 69.0220 Kcal/mole (+/- 2.2196) Temperature 155.41 Kelvin (+/- 5.00) Pressure -26.24 Atmosphere (+/- 30.39) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1600 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -135.6410 Kcal/mole Current Kinetic 75.1797 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File argon.arc Average Values for the Last 100 Out of 1700 Dynamics Steps Simulation Time 8.5000 Picosecond Total Energy -65.2801 Kcal/mole (+/- 1.8866) Potential Energy -136.0682 Kcal/mole (+/- 0.9736) Kinetic Energy 70.7881 Kcal/mole (+/- 2.3477) Temperature 159.38 Kelvin (+/- 5.29) Pressure -57.37 Atmosphere (+/- 16.49) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 1800 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -73.7377 Kcal/mole (+/- 2.6955) Potential Energy -137.2085 Kcal/mole (+/- 1.3337) Kinetic Energy 63.4708 Kcal/mole (+/- 2.7531) Temperature 142.91 Kelvin (+/- 6.20) Pressure -114.16 Atmosphere (+/- 29.79) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1800 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -138.5160 Kcal/mole Current Kinetic 68.7538 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File argon.arc Average Values for the Last 100 Out of 1900 Dynamics Steps Simulation Time 9.5000 Picosecond Total Energy -69.1506 Kcal/mole (+/- 3.3189) Potential Energy -137.1741 Kcal/mole (+/- 1.3783) Kinetic Energy 68.0236 Kcal/mole (+/- 3.0143) Temperature 153.16 Kelvin (+/- 6.79) Pressure -40.83 Atmosphere (+/- 50.20) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -75.3964 Kcal/mole (+/- 3.7943) Potential Energy -141.8032 Kcal/mole (+/- 1.3767) Kinetic Energy 66.4068 Kcal/mole (+/- 3.8894) Temperature 149.52 Kelvin (+/- 8.76) Pressure -132.98 Atmosphere (+/- 37.77) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -142.0287 Kcal/mole Current Kinetic 62.9450 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File argon.arc Average Values for the Last 100 Out of 2100 Dynamics Steps Simulation Time 10.5000 Picosecond Total Energy -81.0458 Kcal/mole (+/- 2.5091) Potential Energy -141.3714 Kcal/mole (+/- 1.9466) Kinetic Energy 60.3257 Kcal/mole (+/- 1.8774) Temperature 135.83 Kelvin (+/- 4.23) Pressure -79.67 Atmosphere (+/- 56.99) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2200 Dynamics Steps Simulation Time 11.0000 Picosecond Total Energy -75.3989 Kcal/mole (+/- 2.3333) Potential Energy -145.1029 Kcal/mole (+/- 2.6316) Kinetic Energy 69.7040 Kcal/mole (+/- 2.8235) Temperature 156.94 Kelvin (+/- 6.36) Pressure 18.62 Atmosphere (+/- 40.84) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2200 Dynamics Steps Current Time 11.0000 Picosecond Current Potential -146.1228 Kcal/mole Current Kinetic 73.8753 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File argon.arc Average Values for the Last 100 Out of 2300 Dynamics Steps Simulation Time 11.5000 Picosecond Total Energy -76.5784 Kcal/mole (+/- 2.5447) Potential Energy -149.7734 Kcal/mole (+/- 1.6134) Kinetic Energy 73.1950 Kcal/mole (+/- 2.0311) Temperature 164.80 Kelvin (+/- 4.57) Pressure 59.67 Atmosphere (+/- 21.42) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2400 Dynamics Steps Simulation Time 12.0000 Picosecond Total Energy -80.4605 Kcal/mole (+/- 3.2514) Potential Energy -151.3501 Kcal/mole (+/- 2.2593) Kinetic Energy 70.8895 Kcal/mole (+/- 2.1992) Temperature 159.61 Kelvin (+/- 4.95) Pressure 35.94 Atmosphere (+/- 35.60) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2400 Dynamics Steps Current Time 12.0000 Picosecond Current Potential -152.7144 Kcal/mole Current Kinetic 67.4922 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File argon.arc Average Values for the Last 100 Out of 2500 Dynamics Steps Simulation Time 12.5000 Picosecond Total Energy -78.5829 Kcal/mole (+/- 4.1103) Potential Energy -149.2925 Kcal/mole (+/- 1.7374) Kinetic Energy 70.7097 Kcal/mole (+/- 3.6588) Temperature 159.21 Kelvin (+/- 8.24) Pressure 74.91 Atmosphere (+/- 36.08) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2600 Dynamics Steps Simulation Time 13.0000 Picosecond Total Energy -76.7069 Kcal/mole (+/- 2.9677) Potential Energy -148.7661 Kcal/mole (+/- 1.0930) Kinetic Energy 72.0592 Kcal/mole (+/- 2.4501) Temperature 162.24 Kelvin (+/- 5.52) Pressure -44.69 Atmosphere (+/- 30.49) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2600 Dynamics Steps Current Time 13.0000 Picosecond Current Potential -148.8852 Kcal/mole Current Kinetic 70.1155 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File argon.arc Average Values for the Last 100 Out of 2700 Dynamics Steps Simulation Time 13.5000 Picosecond Total Energy -75.2398 Kcal/mole (+/- 3.4329) Potential Energy -144.9737 Kcal/mole (+/- 1.9526) Kinetic Energy 69.7340 Kcal/mole (+/- 3.2981) Temperature 157.01 Kelvin (+/- 7.43) Pressure -72.95 Atmosphere (+/- 21.34) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 2800 Dynamics Steps Simulation Time 14.0000 Picosecond Total Energy -80.2248 Kcal/mole (+/- 2.6933) Potential Energy -144.1371 Kcal/mole (+/- 1.2507) Kinetic Energy 63.9123 Kcal/mole (+/- 2.7657) Temperature 143.90 Kelvin (+/- 6.23) Pressure -74.94 Atmosphere (+/- 21.22) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2800 Dynamics Steps Current Time 14.0000 Picosecond Current Potential -143.5362 Kcal/mole Current Kinetic 62.8966 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File argon.arc Average Values for the Last 100 Out of 2900 Dynamics Steps Simulation Time 14.5000 Picosecond Total Energy -74.4885 Kcal/mole (+/- 3.1222) Potential Energy -143.4118 Kcal/mole (+/- 1.3951) Kinetic Energy 68.9233 Kcal/mole (+/- 2.4774) Temperature 155.18 Kelvin (+/- 5.58) Pressure -10.72 Atmosphere (+/- 34.19) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3000 Dynamics Steps Simulation Time 15.0000 Picosecond Total Energy -71.5596 Kcal/mole (+/- 3.7758) Potential Energy -143.3950 Kcal/mole (+/- 2.1268) Kinetic Energy 71.8354 Kcal/mole (+/- 4.8017) Temperature 161.74 Kelvin (+/- 10.81) Pressure 6.68 Atmosphere (+/- 36.34) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 15.0000 Picosecond Current Potential -137.6211 Kcal/mole Current Kinetic 65.4409 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File argon.arc Average Values for the Last 100 Out of 3100 Dynamics Steps Simulation Time 15.5000 Picosecond Total Energy -74.5018 Kcal/mole (+/- 2.0668) Potential Energy -141.8199 Kcal/mole (+/- 3.3078) Kinetic Energy 67.3181 Kcal/mole (+/- 4.9427) Temperature 151.57 Kelvin (+/- 11.13) Pressure -42.24 Atmosphere (+/- 63.28) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3200 Dynamics Steps Simulation Time 16.0000 Picosecond Total Energy -77.7192 Kcal/mole (+/- 2.5976) Potential Energy -139.5749 Kcal/mole (+/- 1.1684) Kinetic Energy 61.8557 Kcal/mole (+/- 2.7130) Temperature 139.27 Kelvin (+/- 6.11) Pressure -164.06 Atmosphere (+/- 19.50) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3200 Dynamics Steps Current Time 16.0000 Picosecond Current Potential -140.0673 Kcal/mole Current Kinetic 62.5035 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File argon.arc Average Values for the Last 100 Out of 3300 Dynamics Steps Simulation Time 16.5000 Picosecond Total Energy -73.0141 Kcal/mole (+/- 3.0980) Potential Energy -136.6683 Kcal/mole (+/- 1.4675) Kinetic Energy 63.6542 Kcal/mole (+/- 3.3333) Temperature 143.32 Kelvin (+/- 7.51) Pressure -125.08 Atmosphere (+/- 28.23) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3400 Dynamics Steps Simulation Time 17.0000 Picosecond Total Energy -66.8435 Kcal/mole (+/- 3.3054) Potential Energy -134.9978 Kcal/mole (+/- 0.9563) Kinetic Energy 68.1543 Kcal/mole (+/- 4.0163) Temperature 153.45 Kelvin (+/- 9.04) Pressure -47.06 Atmosphere (+/- 15.12) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3400 Dynamics Steps Current Time 17.0000 Picosecond Current Potential -137.0764 Kcal/mole Current Kinetic 72.2400 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File argon.arc Average Values for the Last 100 Out of 3500 Dynamics Steps Simulation Time 17.5000 Picosecond Total Energy -62.0884 Kcal/mole (+/- 2.2969) Potential Energy -133.5669 Kcal/mole (+/- 1.9849) Kinetic Energy 71.4785 Kcal/mole (+/- 3.4872) Temperature 160.94 Kelvin (+/- 7.85) Pressure -35.90 Atmosphere (+/- 29.24) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3600 Dynamics Steps Simulation Time 18.0000 Picosecond Total Energy -64.4107 Kcal/mole (+/- 3.3651) Potential Energy -134.1165 Kcal/mole (+/- 1.1983) Kinetic Energy 69.7059 Kcal/mole (+/- 4.1390) Temperature 156.95 Kelvin (+/- 9.32) Pressure -33.84 Atmosphere (+/- 24.60) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3600 Dynamics Steps Current Time 18.0000 Picosecond Current Potential -133.3598 Kcal/mole Current Kinetic 63.3901 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File argon.arc Average Values for the Last 100 Out of 3700 Dynamics Steps Simulation Time 18.5000 Picosecond Total Energy -75.1242 Kcal/mole (+/- 3.3701) Potential Energy -140.9473 Kcal/mole (+/- 2.7958) Kinetic Energy 65.8231 Kcal/mole (+/- 2.9808) Temperature 148.20 Kelvin (+/- 6.71) Pressure -41.40 Atmosphere (+/- 53.40) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 3800 Dynamics Steps Simulation Time 19.0000 Picosecond Total Energy -73.0542 Kcal/mole (+/- 2.2736) Potential Energy -140.8714 Kcal/mole (+/- 1.3302) Kinetic Energy 67.8172 Kcal/mole (+/- 2.3086) Temperature 152.69 Kelvin (+/- 5.20) Pressure -1.45 Atmosphere (+/- 52.97) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3800 Dynamics Steps Current Time 19.0000 Picosecond Current Potential -143.5443 Kcal/mole Current Kinetic 70.4368 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File argon.arc Average Values for the Last 100 Out of 3900 Dynamics Steps Simulation Time 19.5000 Picosecond Total Energy -74.2889 Kcal/mole (+/- 2.2422) Potential Energy -142.6672 Kcal/mole (+/- 2.0212) Kinetic Energy 68.3783 Kcal/mole (+/- 1.9056) Temperature 153.96 Kelvin (+/- 4.29) Pressure -94.13 Atmosphere (+/- 34.35) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4000 Dynamics Steps Simulation Time 20.0000 Picosecond Total Energy -83.0362 Kcal/mole (+/- 4.1114) Potential Energy -144.9768 Kcal/mole (+/- 0.9935) Kinetic Energy 61.9406 Kcal/mole (+/- 4.5906) Temperature 139.46 Kelvin (+/- 10.34) Pressure -46.69 Atmosphere (+/- 61.61) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 20.0000 Picosecond Current Potential -148.3121 Kcal/mole Current Kinetic 75.0202 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File argon.arc Average Values for the Last 100 Out of 4100 Dynamics Steps Simulation Time 20.5000 Picosecond Total Energy -74.8050 Kcal/mole (+/- 3.9926) Potential Energy -149.8498 Kcal/mole (+/- 1.1323) Kinetic Energy 75.0448 Kcal/mole (+/- 3.8486) Temperature 168.97 Kelvin (+/- 8.67) Pressure 73.64 Atmosphere (+/- 24.23) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4200 Dynamics Steps Simulation Time 21.0000 Picosecond Total Energy -87.1219 Kcal/mole (+/- 2.8580) Potential Energy -153.1368 Kcal/mole (+/- 2.1846) Kinetic Energy 66.0149 Kcal/mole (+/- 2.7378) Temperature 148.64 Kelvin (+/- 6.16) Pressure 50.16 Atmosphere (+/- 40.26) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4200 Dynamics Steps Current Time 21.0000 Picosecond Current Potential -154.8233 Kcal/mole Current Kinetic 65.4564 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 21 Coordinate File argon.arc Average Values for the Last 100 Out of 4300 Dynamics Steps Simulation Time 21.5000 Picosecond Total Energy -87.2965 Kcal/mole (+/- 2.3609) Potential Energy -151.3448 Kcal/mole (+/- 1.6327) Kinetic Energy 64.0482 Kcal/mole (+/- 2.7681) Temperature 144.21 Kelvin (+/- 6.23) Pressure -6.66 Atmosphere (+/- 27.92) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4400 Dynamics Steps Simulation Time 22.0000 Picosecond Total Energy -86.8748 Kcal/mole (+/- 2.3365) Potential Energy -152.8588 Kcal/mole (+/- 1.9378) Kinetic Energy 65.9841 Kcal/mole (+/- 3.4450) Temperature 148.57 Kelvin (+/- 7.76) Pressure -69.83 Atmosphere (+/- 30.01) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4400 Dynamics Steps Current Time 22.0000 Picosecond Current Potential -150.6779 Kcal/mole Current Kinetic 62.9427 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 22 Coordinate File argon.arc Average Values for the Last 100 Out of 4500 Dynamics Steps Simulation Time 22.5000 Picosecond Total Energy -84.9220 Kcal/mole (+/- 2.5699) Potential Energy -151.2879 Kcal/mole (+/- 1.6328) Kinetic Energy 66.3659 Kcal/mole (+/- 1.9128) Temperature 149.43 Kelvin (+/- 4.31) Pressure -96.04 Atmosphere (+/- 22.31) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4600 Dynamics Steps Simulation Time 23.0000 Picosecond Total Energy -85.0408 Kcal/mole (+/- 2.9458) Potential Energy -150.3831 Kcal/mole (+/- 0.9243) Kinetic Energy 65.3423 Kcal/mole (+/- 3.0659) Temperature 147.12 Kelvin (+/- 6.90) Pressure -49.28 Atmosphere (+/- 24.83) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4600 Dynamics Steps Current Time 23.0000 Picosecond Current Potential -150.3764 Kcal/mole Current Kinetic 58.3558 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 23 Coordinate File argon.arc Average Values for the Last 100 Out of 4700 Dynamics Steps Simulation Time 23.5000 Picosecond Total Energy -81.9118 Kcal/mole (+/- 4.9574) Potential Energy -149.3309 Kcal/mole (+/- 1.9259) Kinetic Energy 67.4191 Kcal/mole (+/- 3.6250) Temperature 151.80 Kelvin (+/- 8.16) Pressure -14.95 Atmosphere (+/- 33.19) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 4800 Dynamics Steps Simulation Time 24.0000 Picosecond Total Energy -79.2357 Kcal/mole (+/- 4.9539) Potential Energy -146.8631 Kcal/mole (+/- 1.0008) Kinetic Energy 67.6275 Kcal/mole (+/- 4.3050) Temperature 152.27 Kelvin (+/- 9.69) Pressure -13.11 Atmosphere (+/- 48.02) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4800 Dynamics Steps Current Time 24.0000 Picosecond Current Potential -146.4015 Kcal/mole Current Kinetic 64.1409 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 24 Coordinate File argon.arc Average Values for the Last 100 Out of 4900 Dynamics Steps Simulation Time 24.5000 Picosecond Total Energy -78.7645 Kcal/mole (+/- 3.2992) Potential Energy -143.3938 Kcal/mole (+/- 2.4884) Kinetic Energy 64.6294 Kcal/mole (+/- 2.7209) Temperature 145.52 Kelvin (+/- 6.13) Pressure -6.10 Atmosphere (+/- 32.42) Density 0.5648 Grams/cc (+/- 0.0000) Average Values for the Last 100 Out of 5000 Dynamics Steps Simulation Time 25.0000 Picosecond Total Energy -75.8264 Kcal/mole (+/- 1.9947) Potential Energy -142.6093 Kcal/mole (+/- 0.6219) Kinetic Energy 66.7829 Kcal/mole (+/- 2.2693) Temperature 150.36 Kelvin (+/- 5.11) Pressure -102.39 Atmosphere (+/- 40.03) Density 0.5648 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 25.0000 Picosecond Current Potential -142.1553 Kcal/mole Current Kinetic 70.4722 Kcal/mole Lattice Lengths 26.020600 26.020600 26.020600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 25 Coordinate File argon.arc