###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (SPC) 8 15.999 2 2 2 H H Water (SPC) 1 1.008 1 3 3 Cl- Chloride Ion 17 35.453 0 4 4 X- Mystery Anion 26 57.678 0 5 5 Br- Bromide Ion 35 79.904 0 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 527.200 1.0000 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 37.950 109.470 Additional Urey-Bradley Parameters : Atom Classes K(UB) Distance 2 1 2 39.900 1.6330 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8200 2 0.4100 3 -1.0000 4 -1.0000 5 -1.0000 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1656 0.1554 0.000 2 0.0000 0.0000 0.000 3 4.4463 0.1070 0.000 4 4.5350 0.0985 0.000 5 4.6237 0.0900 0.000 Free Energy Perturbation Parameters : Number of FEP Hybrid Atoms 1 van der Waals Lambda Value 1.000 Electrostatics Lambda Value 1.000 Torsion Angle Lambda Value 1.000 Restarting Molecular Dynamics Using : anion.dyn Molecular Dynamics Trajectory via Velocity Verlet Algorithm Random Number Generator Initialized with SEED : 123456789 MD Step E Total E Potential E Kinetic Temp Pres 1 -1797.9629 -2170.7753 372.8124 291.99 533.45 2 -1800.2503 -2173.1499 372.8996 292.06 408.07 3 -1799.6410 -2175.3987 375.7577 294.30 330.19 4 -1799.4012 -2177.2509 377.8496 295.94 257.42 5 -1797.0308 -2178.1208 381.0899 298.48 231.86 6 -1797.8493 -2177.3006 379.4513 297.19 220.89 7 -1799.0120 -2174.4377 375.4256 294.04 274.22 8 -1799.8189 -2169.9227 370.1038 289.87 381.23 9 -1796.9679 -2164.7455 367.7777 288.05 544.04 10 -1795.7488 -2160.0352 364.2864 285.32 690.68 11 -1794.8576 -2156.8008 361.9432 283.48 828.82 12 -1796.7268 -2155.7117 358.9849 281.16 920.30 13 -1796.5724 -2156.9783 360.4059 282.28 997.29 14 -1798.6005 -2160.2609 361.6604 283.26 1009.67 15 -1799.7859 -2164.7232 364.9373 285.83 998.73 16 -1796.1242 -2169.3026 373.1784 292.28 990.02 17 -1794.5026 -2172.8817 378.3791 296.35 931.88 18 -1795.4409 -2174.6517 379.2108 297.01 859.10 19 -1791.7646 -2174.6196 382.8550 299.86 828.72 20 -1790.4511 -2173.4496 382.9984 299.97 759.17 21 -1793.6001 -2172.1284 378.5283 296.47 653.95 22 -1792.7279 -2171.6626 378.9347 296.79 574.41 23 -1791.5909 -2172.4981 380.9072 298.33 464.03 24 -1790.9844 -2174.3395 383.3551 300.25 344.15 25 -1790.8120 -2176.5015 385.6895 302.08 236.07 26 -1789.5929 -2178.3357 388.7428 304.47 162.51 27 -1788.7717 -2179.4749 390.7032 306.01 111.26 28 -1786.7559 -2179.8551 393.0992 307.88 94.46 29 -1784.8573 -2179.5965 394.7392 309.17 91.45 30 -1786.1324 -2178.8541 392.7216 307.59 83.07 31 -1789.1082 -2177.8360 388.7279 304.46 89.94 32 -1788.2452 -2176.8313 388.5861 304.35 143.94 33 -1789.2558 -2176.0406 386.7848 302.94 181.24 34 -1789.3660 -2175.4845 386.1186 302.42 239.91 35 -1788.6366 -2174.8959 386.2593 302.53 309.36 36 -1788.3737 -2173.6583 385.2846 301.76 384.76 37 -1786.6504 -2171.1474 384.4969 301.15 489.81 38 -1788.0974 -2167.2033 379.1059 296.92 585.23 39 -1788.1032 -2162.5435 374.4404 293.27 710.06 40 -1787.1633 -2158.5385 371.3752 290.87 823.68 41 -1788.0850 -2156.5168 368.4318 288.56 886.55 42 -1786.6682 -2157.1508 370.4826 290.17 924.96 43 -1785.7026 -2160.0640 374.3614 293.21 907.68 44 -1783.9107 -2163.9314 380.0208 297.64 871.41 45 -1781.8902 -2167.0258 385.1356 301.65 832.03 46 -1784.2299 -2167.8563 383.6264 300.46 780.49 47 -1784.1102 -2165.8448 381.7347 298.98 789.42 48 -1786.6175 -2161.4838 374.8663 293.60 788.06 49 -1784.5310 -2156.1224 371.5915 291.04 825.80 50 -1783.1968 -2151.3590 368.1622 288.35 813.25 51 -1784.0627 -2148.5258 364.4631 285.46 743.12 52 -1785.3283 -2148.4542 363.1260 284.41 626.00 53 -1786.4851 -2151.3925 364.9074 285.80 461.02 54 -1785.7753 -2157.0489 371.2736 290.79 268.72 55 -1784.9152 -2164.6564 379.7413 297.42 46.14 56 -1784.6773 -2173.0705 388.3933 304.20 -185.46 57 -1787.5312 -2181.0174 393.4862 308.19 -419.48 58 -1783.5984 -2187.3922 403.7939 316.26 -558.76 59 -1785.4617 -2191.4394 405.9777 317.97 -717.05 60 -1786.4749 -2192.8351 406.3602 318.27 -793.72 61 -1785.1641 -2192.0020 406.8379 318.64 -808.21 62 -1784.0052 -2189.7622 405.7570 317.80 -794.90 63 -1784.5022 -2187.1179 402.6158 315.34 -772.13 64 -1786.2519 -2185.0133 398.7613 312.32 -750.00 65 -1786.0632 -2184.0092 397.9459 311.68 -721.80 66 -1790.0541 -2183.9561 393.9020 308.51 -745.69 67 -1787.9984 -2184.0511 396.0527 310.20 -721.24 68 -1790.1030 -2183.1395 393.0365 307.83 -742.00 69 -1792.0455 -2180.3998 388.3543 304.17 -724.29 70 -1791.5604 -2175.9889 384.4285 301.09 -661.71 71 -1788.3667 -2170.9427 382.5760 299.64 -567.69 72 -1785.2445 -2166.7673 381.5228 298.82 -479.43 73 -1785.2361 -2164.8990 379.6628 297.36 -426.36 74 -1787.6736 -2166.2114 378.5378 296.48 -407.51 75 -1785.6309 -2170.7276 385.0968 301.62 -383.42 76 -1788.3198 -2177.5331 389.2133 304.84 -441.02 77 -1793.7022 -2185.0043 391.3020 306.48 -518.80 78 -1791.5164 -2191.5437 400.0273 313.31 -531.55 79 -1791.1251 -2195.9138 404.7887 317.04 -564.32 80 -1792.0925 -2197.4705 405.3781 317.50 -564.61 81 -1792.4089 -2196.5757 404.1668 316.55 -518.55 82 -1793.2167 -2194.1627 400.9460 314.03 -449.58 83 -1796.0543 -2191.1152 395.0608 309.42 -372.99 84 -1800.4879 -2187.9773 387.4894 303.49 -285.25 85 -1801.0638 -2185.0357 383.9720 300.73 -152.77 86 -1800.8236 -2182.4049 381.5813 298.86 -22.04 87 -1801.4700 -2180.1500 378.6800 296.59 99.08 88 -1800.0235 -2178.4022 378.3787 296.35 228.15 89 -1800.1499 -2177.2716 377.1217 295.37 318.65 90 -1802.7140 -2176.8362 374.1222 293.02 370.62 91 -1805.7222 -2177.2005 371.4783 290.95 397.76 92 -1804.8342 -2178.4172 373.5830 292.60 423.31 93 -1804.5481 -2180.3143 375.7662 294.31 403.01 94 -1806.8278 -2182.4966 375.6688 294.23 346.47 95 -1804.5000 -2184.5392 380.0392 297.65 322.24 96 -1804.1138 -2186.0013 381.8875 299.10 268.19 97 -1801.1827 -2186.6286 385.4460 301.89 247.86 98 -1800.1577 -2186.6387 386.4810 302.70 214.06 99 -1799.8614 -2186.5918 386.7303 302.90 185.93 100 -1799.6293 -2187.0416 387.4123 303.43 155.36 101 -1798.1250 -2188.1029 389.9779 305.44 126.34 102 -1801.2330 -2189.3782 388.1452 304.00 57.53 103 -1802.1975 -2190.3679 388.1704 304.02 26.24 104 -1800.2452 -2190.8514 390.6062 305.93 15.67 105 -1801.0063 -2190.8916 389.8854 305.37 -19.87 106 -1800.8079 -2190.8822 390.0742 305.51 -41.47 107 -1803.9440 -2191.3495 387.4055 303.42 -101.73 108 -1806.2668 -2192.7094 386.4427 302.67 -160.86 109 -1808.0776 -2195.0911 387.0135 303.12 -236.99 110 -1804.2964 -2198.1458 393.8494 308.47 -285.99 111 -1805.9737 -2201.0390 395.0652 309.42 -390.21 112 -1805.5188 -2202.8412 397.3224 311.19 -437.92 113 -1809.2198 -2203.0122 393.7924 308.43 -490.96 114 -1808.4503 -2201.4330 392.9826 307.79 -459.98 115 -1810.2472 -2198.2578 388.0106 303.90 -425.11 116 -1805.2272 -2193.8778 388.6505 304.40 -295.48 117 -1806.3727 -2188.8807 382.5079 299.59 -204.73 118 -1807.5545 -2184.3035 376.7489 295.08 -79.54 119 -1808.4454 -2181.4843 373.0389 292.17 33.70 120 -1808.7382 -2181.5113 372.7731 291.96 110.79 121 -1811.4697 -2184.7655 373.2958 292.37 113.44 122 -1810.1804 -2190.7487 380.5682 298.07 95.68 123 -1813.7721 -2198.1905 384.4184 301.08 -18.46 124 -1814.3333 -2205.3855 391.0522 306.28 -117.19 125 -1813.6365 -2210.8670 397.2305 311.12 -219.02 126 -1812.7529 -2213.5650 400.8122 313.92 -303.91 127 -1812.8264 -2213.1098 400.2834 313.51 -361.01 128 -1812.6989 -2209.9269 397.2280 311.12 -373.18 129 -1808.9604 -2205.1001 396.1396 310.26 -326.90 130 -1807.5654 -2199.9578 392.3923 307.33 -288.69 131 -1810.3539 -2195.7682 385.4143 301.86 -262.97 132 -1813.1547 -2193.3743 380.2195 297.80 -227.19 133 -1811.8725 -2192.7709 380.8985 298.33 -173.53 134 -1811.0743 -2193.0873 382.0130 299.20 -140.03 135 -1810.9337 -2193.2139 382.2803 299.41 -95.97 136 -1805.7100 -2192.5944 386.8844 303.02 8.47 137 -1803.6683 -2191.3689 387.7006 303.66 93.76 138 -1804.8274 -2190.2098 385.3824 301.84 180.63 139 -1805.7702 -2189.9683 384.1980 300.91 278.41 140 -1808.8690 -2191.1450 382.2760 299.41 345.01 141 -1806.3808 -2193.7931 387.4123 303.43 436.06 142 -1808.2650 -2197.5965 389.3315 304.93 453.30 143 -1812.8337 -2202.0614 389.2277 304.85 448.63 144 -1810.5780 -2206.8285 396.2505 310.35 488.54 145 -1808.0085 -2211.3742 403.3657 315.92 502.23 146 -1808.9254 -2214.7940 405.8686 317.88 502.46 147 -1811.8494 -2216.2366 404.3872 316.72 530.98 148 -1814.4568 -2215.3156 400.8588 313.96 608.76 149 -1815.4539 -2212.3090 396.8551 310.83 733.39 150 -1813.6023 -2208.0802 394.4780 308.96 891.85 151 -1815.0256 -2203.6591 388.6335 304.39 1013.67 152 -1813.9710 -2199.9292 385.9582 302.29 1140.65 153 -1813.5340 -2197.3130 383.7790 300.58 1219.00 154 -1816.7666 -2195.8080 379.0413 296.87 1238.91 155 -1816.0468 -2195.3352 379.2884 297.07 1271.59 156 -1816.7414 -2195.7530 379.0116 296.85 1260.41 157 -1813.9042 -2196.7901 382.8858 299.88 1271.95 158 -1812.7001 -2197.9917 385.2915 301.77 1265.36 159 -1814.6242 -2198.7759 384.1517 300.88 1259.59 160 -1814.4785 -2198.8150 384.3365 301.02 1301.01 161 -1814.6166 -2198.1260 383.5094 300.37 1352.62 162 -1814.2139 -2197.0267 382.8128 299.83 1423.37 163 -1813.9756 -2196.0381 382.0625 299.24 1494.86 164 -1812.5853 -2195.6534 383.0681 300.03 1568.58 165 -1812.6066 -2196.1594 383.5528 300.41 1613.78 166 -1815.0370 -2197.6514 382.6144 299.67 1625.81 167 -1815.5943 -2200.1295 384.5353 301.18 1632.11 168 -1815.5556 -2203.3460 387.7904 303.73 1606.21 169 -1817.2606 -2206.6426 389.3821 304.97 1545.48 170 -1816.3932 -2209.1946 392.8014 307.65 1503.69 171 -1816.3419 -2210.4207 394.0787 308.65 1452.55 172 -1818.1377 -2210.3601 392.2224 307.20 1401.31 173 -1820.7236 -2209.7866 389.0630 304.72 1350.44 174 -1820.2121 -2209.6266 389.4144 305.00 1307.43 175 -1819.6913 -2210.1794 390.4881 305.84 1229.18 176 -1816.5879 -2210.9488 394.3608 308.87 1155.33 177 -1818.0525 -2211.0743 393.0218 307.82 1044.65 178 -1815.8628 -2210.0215 394.1587 308.71 997.93 179 -1815.0452 -2207.8597 392.8145 307.66 952.27 180 -1817.2291 -2205.1573 387.9282 303.83 908.49 181 -1814.9005 -2202.9191 388.0186 303.90 912.14 182 -1816.2198 -2202.0997 385.8798 302.23 863.04 183 -1816.0833 -2203.3649 387.2816 303.33 817.25 184 -1813.4669 -2206.9124 393.4455 308.15 761.38 185 -1816.0745 -2212.2109 396.1363 310.26 642.98 186 -1814.1103 -2218.1709 404.0606 316.47 572.96 187 -1816.0631 -2223.5391 407.4760 319.14 475.19 188 -1817.2086 -2227.1733 409.9647 321.09 431.28 189 -1817.8304 -2228.5245 410.6941 321.66 432.81 190 -1818.9647 -2227.4949 408.5302 319.97 474.82 191 -1821.2445 -2224.3018 403.0573 315.68 550.58 192 -1822.1158 -2219.3574 397.2416 311.13 669.61 193 -1823.4907 -2213.1197 389.6289 305.17 796.74 194 -1823.2152 -2206.1464 382.9312 299.92 944.34 195 -1826.3145 -2199.1889 372.8744 292.04 1059.11 196 -1823.2874 -2193.4149 370.1275 289.89 1212.23 197 -1820.6129 -2190.0217 369.4088 289.33 1309.30 198 -1819.2101 -2189.8732 370.6631 290.31 1356.37 199 -1816.4209 -2193.1593 376.7384 295.07 1372.40 200 -1810.7275 -2199.1742 388.4468 304.24 1366.48 201 -1811.3936 -2206.3411 394.9475 309.33 1284.93 202 -1812.3125 -2212.5829 400.2704 313.50 1227.45 203 -1814.2079 -2216.0765 401.8686 314.75 1187.95 204 -1815.0024 -2215.7553 400.7529 313.88 1200.33 205 -1812.9343 -2211.7937 398.8594 312.40 1269.21 206 -1815.4187 -2205.5157 390.0970 305.53 1317.16 207 -1816.5721 -2199.1211 382.5490 299.62 1383.26 208 -1819.5117 -2194.8229 375.3113 293.95 1388.87 209 -1818.8470 -2194.1464 375.2993 293.94 1361.00 210 -1816.2199 -2197.5130 381.2931 298.64 1259.97 211 -1813.9349 -2204.1770 390.2421 305.65 1084.40 212 -1815.8167 -2212.5127 396.6961 310.70 838.68 213 -1814.0702 -2220.5855 406.5153 318.39 623.13 214 -1811.8864 -2226.7566 414.8702 324.94 414.43 215 -1810.8005 -2229.8984 419.0979 328.25 236.92 216 -1813.5491 -2229.7358 416.1867 325.97 90.72 217 -1816.5108 -2226.9436 410.4329 321.46 11.91 218 -1813.6595 -2222.8896 409.2301 320.52 16.73 219 -1810.7605 -2218.9174 408.1569 319.68 24.24 220 -1810.8637 -2215.8823 405.0186 317.22 19.87 221 -1811.5139 -2214.0149 402.5010 315.25 24.39 222 -1812.9496 -2212.9560 400.0063 313.29 25.19 223 -1816.6079 -2212.0375 395.4296 309.71 12.29 224 -1818.7424 -2210.6805 391.9381 306.97 15.53 225 -1816.7465 -2208.5945 391.8480 306.90 37.31 226 -1813.0551 -2205.7855 392.7304 307.59 48.79 227 -1813.2040 -2202.5942 389.3902 304.98 17.94 228 -1813.6916 -2199.7381 386.0466 302.36 -12.88 229 -1815.3219 -2197.9804 382.6586 299.71 -64.05 230 -1814.9694 -2197.7408 382.7714 299.79 -110.39 231 -1817.2091 -2198.9156 381.7065 298.96 -190.88 232 -1818.3135 -2201.0671 382.7536 299.78 -256.08 233 -1816.1343 -2203.7267 387.5925 303.57 -298.91 234 -1817.1110 -2206.4347 389.3237 304.93 -369.91 235 -1818.8334 -2208.8186 389.9852 305.44 -426.73 236 -1816.8164 -2210.5979 393.7815 308.42 -445.16 237 -1817.1856 -2211.3173 394.1317 308.69 -479.43 238 -1816.1533 -2210.4673 394.3140 308.84 -471.00 239 -1817.1564 -2207.8544 390.6980 306.00 -450.93 240 -1817.0914 -2203.8779 386.7866 302.94 -386.82 241 -1820.5451 -2199.5032 378.9580 296.81 -336.04 242 -1816.4246 -2195.9782 379.5536 297.27 -223.79 243 -1816.7240 -2194.1372 377.4133 295.60 -192.11 244 -1815.8730 -2194.2044 378.3314 296.32 -165.84 245 -1815.3528 -2195.7990 380.4462 297.97 -169.88 246 -1816.6678 -2198.0192 381.3513 298.68 -194.80 247 -1817.5441 -2199.8647 382.3207 299.44 -200.61 248 -1814.7537 -2200.6312 385.8775 302.23 -159.01 249 -1814.1661 -2200.0714 385.9053 302.25 -118.93 250 -1814.4196 -2198.5943 384.1747 300.89 -57.47 Average Values for the Last 250 Out of 250 Dynamics Steps Simulation Time 0.5000 Picosecond Total Energy -1804.9216 Kcal/mole (+/- 11.9066) Potential Energy -2191.9481 Kcal/mole (+/- 17.6938) Kinetic Energy 387.0265 Kcal/mole (+/- 11.0314) Temperature 303.13 Kelvin (+/- 8.64) Pressure 340.50 Atmosphere (+/- 634.93) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 250 Dynamics Steps Current Time 0.5000 Picosecond Current Potential -2198.5943 Kcal/mole Current Kinetic 384.1747 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 1 Coordinate File anion.001 MD Step E Total E Potential E Kinetic Temp Pres 251 -1815.2141 -2197.1797 381.9655 299.16 5.13 252 -1813.8300 -2196.7388 382.9088 299.90 70.73 253 -1815.4159 -2197.4477 382.0319 299.22 87.47 254 -1814.3159 -2198.6980 384.3821 301.06 121.89 255 -1813.0575 -2199.4693 386.4119 302.65 153.59 256 -1813.1532 -2198.8128 385.6597 302.06 200.52 257 -1812.5267 -2196.5038 383.9770 300.74 290.57 258 -1811.0621 -2193.2779 382.2158 299.36 406.78 259 -1811.3819 -2190.5449 379.1631 296.97 504.95 260 -1810.1772 -2189.8096 379.6325 297.34 589.46 261 -1811.1270 -2191.9029 380.7759 298.23 605.18 262 -1809.9245 -2196.5671 386.6426 302.83 595.86 263 -1811.4115 -2202.5609 391.1494 306.36 529.72 264 -1813.6349 -2208.1391 394.5042 308.98 463.87 265 -1813.9546 -2211.8130 397.8585 311.61 436.71 266 -1812.9908 -2212.7504 399.7596 313.10 453.82 267 -1811.0237 -2210.9720 399.9483 313.25 523.46 268 -1814.0229 -2207.3432 393.3203 308.06 598.28 269 -1816.1551 -2203.3731 387.2180 303.28 722.02 270 -1818.4494 -2200.5140 382.0646 299.24 842.90 271 -1819.6550 -2199.4926 379.8376 297.50 958.10 272 -1821.0201 -2200.1088 379.0887 296.91 1050.85 273 -1825.7209 -2201.4715 375.7505 294.30 1109.33 274 -1824.2965 -2202.5929 378.2964 296.29 1219.32 275 -1822.9064 -2202.7877 379.8814 297.53 1307.44 276 -1824.3836 -2201.9615 377.5779 295.73 1371.99 277 -1825.0483 -2200.9188 375.8705 294.39 1433.61 278 -1823.8679 -2200.8992 377.0312 295.30 1467.16 279 -1822.3784 -2202.7347 380.3563 297.90 1446.82 280 -1826.4552 -2206.2745 379.8193 297.48 1341.30 281 -1827.3479 -2210.4410 383.0931 300.05 1252.78 282 -1826.1366 -2213.7217 387.5851 303.56 1167.97 283 -1823.9793 -2214.7115 390.7321 306.03 1107.11 284 -1820.0713 -2212.8020 392.7307 307.59 1094.92 285 -1824.3895 -2208.3469 383.9574 300.72 1058.88 286 -1825.5368 -2202.6741 377.1374 295.38 1100.71 287 -1827.0107 -2197.4095 370.3988 290.10 1132.79 288 -1828.1399 -2193.8975 365.7576 286.47 1152.19 289 -1827.9566 -2192.9096 364.9529 285.84 1150.91 290 -1827.4816 -2194.4070 366.9254 287.38 1115.79 291 -1825.6401 -2197.5634 371.9234 291.30 1065.44 292 -1827.7855 -2201.0606 373.2750 292.36 974.99 293 -1825.5197 -2203.6725 378.1528 296.18 940.20 294 -1823.4174 -2204.7494 381.3320 298.67 909.22 295 -1825.0287 -2204.2981 379.2694 297.05 874.36 296 -1825.9024 -2203.0480 377.1456 295.39 870.25 297 -1826.1167 -2201.9927 375.8761 294.39 864.73 298 -1826.5594 -2201.9247 375.3652 293.99 836.16 299 -1825.4711 -2203.2279 377.7568 295.87 788.15 300 -1822.2604 -2205.7624 383.5020 300.37 713.96 301 -1821.0814 -2208.9609 387.8795 303.80 586.17 302 -1819.9304 -2212.1739 392.2435 307.21 444.42 303 -1819.9328 -2214.9208 394.9880 309.36 286.64 304 -1821.3989 -2216.9139 395.5149 309.78 127.78 305 -1822.6896 -2218.1262 395.4366 309.71 -11.92 306 -1821.5991 -2218.7573 397.1582 311.06 -121.09 307 -1821.6857 -2219.0377 397.3520 311.21 -234.84 308 -1820.5388 -2219.0627 398.5239 312.13 -323.05 309 -1820.6818 -2218.6656 397.9839 311.71 -406.79 310 -1822.1316 -2217.4990 395.3674 309.66 -466.01 311 -1824.6742 -2215.4162 390.7420 306.04 -491.28 312 -1823.4570 -2212.7929 389.3359 304.94 -449.34 313 -1826.2381 -2210.5041 384.2660 300.97 -423.10 314 -1824.7952 -2209.7772 384.9820 301.53 -348.69 315 -1823.2722 -2211.4748 388.2026 304.05 -300.62 316 -1824.3935 -2215.3688 390.9753 306.22 -286.29 317 -1823.3909 -2220.2019 396.8111 310.79 -249.65 318 -1825.1243 -2224.2804 399.1561 312.63 -220.66 319 -1818.3610 -2226.2533 407.8924 319.47 -91.61 320 -1819.3175 -2225.5160 406.1985 318.14 -16.38 321 -1819.5814 -2222.3202 402.7388 315.43 109.39 322 -1823.2525 -2217.6433 394.3908 308.90 210.92 323 -1824.1395 -2212.6564 388.5169 304.29 330.89 324 -1822.1249 -2208.3377 386.2127 302.49 439.89 325 -1823.6787 -2205.3291 381.6504 298.92 489.79 326 -1823.8885 -2204.1915 380.3030 297.86 536.65 327 -1823.7156 -2205.2656 381.5500 298.84 553.70 328 -1822.8792 -2208.2955 385.4162 301.87 549.14 329 -1822.3457 -2212.3795 390.0338 305.48 528.21 330 -1821.7868 -2216.2992 394.5124 308.99 513.63 331 -1821.0857 -2218.9653 397.8796 311.63 520.69 332 -1822.0354 -2219.6634 397.6280 311.43 545.91 333 -1821.5949 -2218.2011 396.6062 310.63 616.61 334 -1825.7590 -2214.8941 389.1351 304.78 668.90 335 -1823.3620 -2210.5883 387.2263 303.28 786.13 336 -1826.0353 -2206.2850 380.2497 297.82 827.06 337 -1824.9155 -2203.1058 378.1903 296.21 878.11 338 -1826.1646 -2202.0998 375.9352 294.44 848.38 339 -1826.0160 -2204.0324 378.0164 296.07 775.69 340 -1826.1358 -2209.1208 382.9850 299.96 634.94 341 -1829.3816 -2216.7145 387.3329 303.37 426.45 342 -1829.6761 -2225.3709 395.6949 309.92 232.41 343 -1828.8966 -2233.2490 404.3524 316.70 54.66 344 -1828.8232 -2238.5621 409.7390 320.92 -76.71 345 -1830.3867 -2240.3145 409.9278 321.06 -140.32 346 -1832.4148 -2238.7173 406.3024 318.22 -125.01 347 -1833.6464 -2235.0597 401.4133 314.40 -47.21 348 -1832.9804 -2231.1457 398.1653 311.85 65.33 349 -1837.9225 -2228.5527 390.6302 305.95 127.36 350 -1838.3381 -2228.1606 389.8225 305.32 217.75 351 -1841.1906 -2229.7311 388.5405 304.31 249.38 352 -1840.6349 -2232.0491 391.4141 306.56 298.59 353 -1842.3303 -2233.5304 391.2001 306.40 325.91 354 -1842.9871 -2232.8665 389.8794 305.36 392.60 355 -1845.3709 -2229.5842 384.2133 300.92 474.24 356 -1843.3315 -2224.1708 380.8393 298.28 617.46 357 -1843.5729 -2217.7527 374.1798 293.07 734.76 358 -1842.5757 -2211.8427 369.2669 289.22 851.03 359 -1843.0166 -2207.9261 364.9095 285.80 910.93 360 -1838.3699 -2207.1172 368.7473 288.81 952.08 361 -1840.5223 -2209.8006 369.2783 289.23 861.85 362 -1840.6557 -2215.5948 374.9391 293.66 755.36 363 -1841.2208 -2223.4522 382.2315 299.37 606.09 364 -1841.0139 -2231.6575 390.6436 305.96 464.15 365 -1841.3613 -2238.3674 397.0061 310.94 351.76 366 -1841.2309 -2242.2231 400.9923 314.07 308.45 367 -1844.0460 -2242.7975 398.7516 312.31 314.58 368 -1841.9893 -2240.6109 398.6215 312.21 427.48 369 -1840.2568 -2236.6331 396.3763 310.45 561.04 370 -1842.2072 -2231.8597 389.6525 305.18 690.55 371 -1843.5184 -2227.3334 383.8150 300.61 839.08 372 -1844.6612 -2223.9775 379.3163 297.09 969.00 373 -1844.0301 -2222.4248 378.3947 296.37 1078.98 374 -1845.3558 -2222.8085 377.4527 295.63 1129.83 375 -1848.6081 -2224.6466 376.0385 294.52 1135.47 376 -1846.4965 -2226.9417 380.4453 297.97 1159.17 377 -1842.2300 -2228.3441 386.1141 302.41 1172.83 378 -1842.6736 -2227.5661 384.8925 301.46 1163.12 379 -1844.1538 -2224.2540 380.1002 297.70 1194.48 380 -1842.5425 -2219.3351 376.7926 295.11 1276.14 381 -1843.1641 -2214.4632 371.2992 290.81 1334.94 382 -1844.4070 -2211.4149 367.0080 287.45 1377.05 383 -1842.4357 -2211.4632 369.0275 289.03 1404.50 384 -1839.6070 -2214.9053 375.2984 293.94 1380.53 385 -1837.7667 -2220.9800 383.2133 300.14 1307.30 386 -1837.4469 -2228.0834 390.6365 305.95 1206.92 387 -1842.1716 -2234.2097 392.0382 307.05 1081.89 388 -1843.1751 -2237.7015 394.5264 309.00 1028.63 389 -1844.3884 -2237.9068 393.5185 308.21 994.86 390 -1845.7575 -2235.2895 389.5321 305.09 988.36 391 -1846.2877 -2231.2700 384.9823 301.53 997.91 392 -1848.2774 -2227.5608 379.2834 297.06 983.17 393 -1847.0020 -2225.6152 378.6132 296.54 970.31 394 -1845.3618 -2226.1244 380.7627 298.22 914.30 395 -1843.9563 -2228.8439 384.8875 301.45 824.29 396 -1842.4826 -2232.8644 390.3818 305.76 716.53 397 -1847.1524 -2237.0632 389.9108 305.39 561.30 398 -1849.0834 -2240.5862 391.5028 306.63 456.18 399 -1848.8866 -2243.0060 394.1194 308.68 372.35 400 -1850.2575 -2244.0796 393.8221 308.45 293.35 401 -1850.9122 -2243.9095 392.9972 307.80 251.79 402 -1852.4112 -2243.0211 390.6099 305.93 225.08 403 -1853.9986 -2242.1900 388.1913 304.04 212.68 404 -1858.0333 -2242.1535 384.1202 300.85 180.76 405 -1856.5468 -2243.3312 386.7844 302.94 183.21 406 -1854.0993 -2245.5087 391.4093 306.56 157.64 407 -1849.8993 -2247.7937 397.8944 311.64 134.67 408 -1850.4358 -2249.0417 398.6059 312.20 82.35 409 -1853.4822 -2248.4676 394.9853 309.36 56.22 410 -1854.3601 -2246.1204 391.7603 306.83 87.25 411 -1857.6433 -2242.6218 384.9785 301.52 120.99 412 -1853.0572 -2238.8071 385.7499 302.13 233.63 413 -1849.4193 -2235.1655 385.7462 302.12 314.53 414 -1847.3361 -2231.8141 384.4780 301.13 385.08 415 -1848.8592 -2228.8387 379.9795 297.61 430.58 416 -1849.8181 -2226.5698 376.7518 295.08 484.15 417 -1847.0236 -2225.5751 378.5514 296.49 546.10 418 -1849.9529 -2226.3349 376.3820 294.79 531.40 419 -1848.3650 -2229.0951 380.7301 298.20 539.40 420 -1848.6337 -2233.6631 385.0294 301.56 492.38 421 -1847.7172 -2239.2999 391.5827 306.70 444.17 422 -1849.2565 -2245.0780 395.8215 310.02 375.08 423 -1849.9095 -2250.1349 400.2254 313.46 336.24 424 -1848.1783 -2253.9170 405.7388 317.78 335.25 425 -1848.2395 -2256.0930 407.8536 319.44 340.37 426 -1851.2120 -2256.5622 405.3502 317.48 356.20 427 -1849.6499 -2255.5282 405.8783 317.89 432.58 428 -1852.0344 -2253.2712 401.2367 314.26 475.44 429 -1853.1623 -2250.2098 397.0475 310.98 545.30 430 -1854.5851 -2246.9593 392.3742 307.32 603.67 431 -1859.1881 -2244.1743 384.9861 301.53 627.81 432 -1857.8028 -2242.4678 384.6650 301.28 686.14 433 -1856.8148 -2241.9929 385.1781 301.68 698.54 434 -1855.0401 -2242.3083 387.2681 303.32 703.08 435 -1854.4033 -2242.6701 388.2668 304.10 693.15 436 -1854.4457 -2242.4628 388.0171 303.90 688.36 437 -1854.1595 -2241.5927 387.4332 303.45 696.19 438 -1853.1259 -2240.5218 387.3959 303.42 709.68 439 -1853.7769 -2240.0026 386.2257 302.50 700.46 440 -1852.8130 -2240.7284 387.9155 303.82 692.28 441 -1854.1442 -2242.9273 388.7831 304.50 643.53 442 -1854.5898 -2246.1683 391.5785 306.69 596.39 443 -1853.0204 -2249.5092 396.4888 310.54 560.55 444 -1855.0822 -2251.7968 396.7146 310.72 507.87 445 -1858.1391 -2252.2947 394.1556 308.71 489.18 446 -1860.7577 -2251.1976 390.4399 305.80 506.23 447 -1861.3135 -2249.5402 388.2267 304.07 552.14 448 -1860.4809 -2248.6766 388.1958 304.04 593.63 449 -1863.1172 -2249.5644 386.4472 302.67 577.79 450 -1863.8351 -2252.3343 388.4992 304.28 550.46 451 -1866.8739 -2256.2702 389.3963 304.98 467.51 452 -1866.4766 -2260.2840 393.8074 308.44 399.74 453 -1864.1507 -2263.5578 399.4071 312.82 331.92 454 -1866.7066 -2265.7011 398.9945 312.50 234.15 455 -1869.8498 -2266.8948 397.0450 310.97 168.03 456 -1872.5280 -2267.7115 395.1835 309.52 123.66 457 -1872.7579 -2268.5591 395.8012 310.00 105.41 458 -1873.9242 -2269.2585 395.3343 309.63 80.51 459 -1875.7633 -2269.0484 393.2850 308.03 70.82 460 -1878.2424 -2267.0346 388.7922 304.51 84.97 461 -1877.9348 -2262.7277 384.7929 301.38 151.21 462 -1877.6417 -2256.3258 378.6841 296.59 231.36 463 -1879.7449 -2248.8138 369.0689 289.06 304.05 464 -1879.4516 -2241.8698 362.4182 283.85 389.56 465 -1878.2078 -2237.2080 359.0002 281.18 437.33 466 -1872.7146 -2235.9200 363.2054 284.47 460.72 467 -1873.4466 -2237.9560 364.5094 285.49 374.98 468 -1872.7525 -2242.2418 369.4893 289.39 284.38 469 -1876.2667 -2247.2212 370.9545 290.54 145.44 470 -1878.6594 -2251.3445 372.6851 291.89 36.26 471 -1877.9315 -2253.5494 375.6179 294.19 -32.92 472 -1877.9654 -2253.2613 375.2959 293.94 -86.90 473 -1876.4113 -2250.5693 374.1580 293.05 -92.69 474 -1876.6554 -2246.2200 369.5646 289.45 -90.80 475 -1877.6269 -2241.3253 363.6984 284.86 -75.81 476 -1880.0844 -2236.9431 356.8587 279.50 -72.68 477 -1878.3264 -2233.8031 355.4767 278.42 -50.86 478 -1880.5104 -2232.1548 351.6444 275.42 -95.86 479 -1881.6389 -2232.0078 350.3689 274.42 -144.38 480 -1880.1288 -2233.2529 353.1241 276.57 -202.07 481 -1880.0585 -2235.5311 355.4726 278.41 -296.77 482 -1880.6858 -2238.3159 357.6301 280.10 -398.01 483 -1878.8665 -2241.0995 362.2330 283.71 -477.84 484 -1877.6272 -2243.4037 365.7765 286.48 -563.14 485 -1878.2788 -2244.8142 366.5354 287.08 -646.95 486 -1881.8045 -2245.1001 363.2956 284.54 -727.24 487 -1881.6638 -2244.2473 362.5835 283.98 -751.53 488 -1882.3077 -2242.3577 360.0499 282.00 -775.42 489 -1883.0069 -2239.7303 356.7234 279.39 -776.73 490 -1883.2338 -2236.9907 353.7569 277.07 -758.86 491 -1882.5451 -2234.9342 352.3892 276.00 -729.34 492 -1882.8225 -2234.2816 351.4591 275.27 -713.22 493 -1883.1761 -2235.4615 352.2854 275.92 -704.75 494 -1878.8561 -2238.3943 359.5382 281.60 -675.67 495 -1876.6165 -2242.2680 365.6515 286.39 -683.66 496 -1874.3988 -2245.6620 371.2631 290.78 -674.36 497 -1875.9018 -2247.1420 371.2402 290.76 -664.43 498 -1873.7323 -2245.9067 372.1744 291.49 -575.77 499 -1875.3642 -2242.1554 366.7912 287.28 -491.15 500 -1873.7132 -2237.1314 363.4182 284.64 -351.91 Average Values for the Last 250 Out of 500 Dynamics Steps Simulation Time 1.0000 Picosecond Total Energy -1843.7580 Kcal/mole (+/- 21.0433) Potential Energy -2227.4724 Kcal/mole (+/- 19.0338) Kinetic Energy 383.7144 Kcal/mole (+/- 12.6242) Temperature 300.53 Kelvin (+/- 9.89) Pressure 422.05 Atmosphere (+/- 525.17) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 500 Dynamics Steps Current Time 1.0000 Picosecond Current Potential -2237.1314 Kcal/mole Current Kinetic 363.4182 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 2 Coordinate File anion.002 MD Step E Total E Potential E Kinetic Temp Pres 501 -1875.0603 -2232.6164 357.5561 280.05 -259.35 502 -1874.6306 -2230.3270 355.6964 278.59 -185.64 503 -1873.3340 -2231.3030 357.9689 280.37 -173.21 504 -1872.4593 -2235.5294 363.0701 284.36 -230.41 505 -1873.1152 -2242.0209 368.9057 288.93 -346.73 506 -1874.8342 -2249.2442 374.4100 293.25 -490.66 507 -1877.3934 -2255.6066 378.2133 296.22 -635.88 508 -1879.3373 -2259.7519 380.4146 297.95 -747.58 509 -1879.2387 -2260.7114 381.4726 298.78 -799.87 510 -1882.3779 -2258.0429 375.6650 294.23 -821.31 511 -1883.0435 -2252.2234 369.1798 289.15 -751.55 512 -1884.7357 -2244.7024 359.9667 281.93 -652.91 513 -1886.7340 -2237.6208 350.8868 274.82 -538.73 514 -1888.7891 -2233.1807 344.3916 269.73 -444.77 515 -1887.9645 -2232.8408 344.8763 270.11 -375.79 516 -1883.3244 -2236.6771 353.3527 276.75 -339.43 517 -1882.6198 -2243.2043 360.5846 282.42 -374.23 518 -1881.4106 -2249.8642 368.4536 288.58 -386.48 519 -1882.2784 -2254.0872 371.8088 291.21 -374.81 520 -1886.5521 -2254.1612 367.6091 287.92 -316.66 521 -1879.9983 -2249.9738 369.9755 289.77 -106.85 522 -1882.2206 -2242.5865 360.3658 282.25 44.85 523 -1881.2873 -2234.1686 352.8813 276.38 261.00 524 -1878.9170 -2227.1658 348.2488 272.76 445.12 525 -1877.2504 -2223.3412 346.0908 271.07 558.78 526 -1878.9767 -2223.3103 344.3335 269.69 577.60 527 -1880.0194 -2226.5183 346.4990 271.39 544.51 528 -1879.9224 -2231.5771 351.6547 275.42 468.10 529 -1882.5453 -2236.8295 354.2841 277.48 347.38 530 -1879.9942 -2241.0716 361.0774 282.80 277.72 531 -1877.7554 -2243.8368 366.0814 286.72 204.76 532 -1875.1361 -2245.1252 369.9891 289.78 161.46 533 -1870.7848 -2245.2241 374.4393 293.27 158.30 534 -1871.1308 -2244.3374 373.2067 292.30 147.13 535 -1871.1986 -2242.6368 371.4382 290.92 185.97 536 -1870.6085 -2240.4185 369.8100 289.64 252.29 537 -1866.3733 -2238.1068 371.7335 291.15 353.63 538 -1864.6024 -2236.1151 371.5127 290.98 421.41 539 -1864.7847 -2234.7512 369.9664 289.77 466.46 540 -1865.0722 -2234.1921 369.1199 289.10 490.78 541 -1867.0420 -2234.4529 367.4109 287.76 475.53 542 -1868.6179 -2235.4652 366.8473 287.32 445.17 543 -1866.1967 -2237.0572 370.8605 290.47 425.68 544 -1865.3312 -2238.7401 373.4089 292.46 375.92 545 -1862.8500 -2239.7356 376.8856 295.18 352.97 546 -1865.6522 -2239.2158 373.5636 292.58 309.29 547 -1860.9754 -2236.6562 375.6808 294.24 367.13 548 -1859.1506 -2231.9404 372.7898 291.98 406.11 549 -1857.9118 -2225.6494 367.7376 288.02 469.39 550 -1855.0789 -2219.2664 364.1875 285.24 540.44 551 -1855.1085 -2214.6292 359.5207 281.58 550.51 552 -1859.4353 -2213.2675 353.8322 277.13 481.76 553 -1861.0448 -2215.8031 354.7582 277.85 379.36 554 -1860.0669 -2221.6356 361.5687 283.19 226.73 555 -1860.7840 -2229.1206 368.3366 288.49 20.12 556 -1858.5094 -2236.1905 377.6811 295.81 -156.13 557 -1853.3071 -2240.9868 387.6798 303.64 -285.38 558 -1852.7991 -2242.1386 389.3395 304.94 -396.20 559 -1854.9115 -2239.3713 384.4598 301.12 -438.37 560 -1855.4351 -2233.8399 378.4048 296.37 -406.94 561 -1858.2222 -2227.5058 369.2835 289.23 -376.73 562 -1861.3763 -2222.4558 361.0794 282.81 -352.54 563 -1861.9355 -2220.2309 358.2954 280.62 -342.77 564 -1858.1247 -2221.3396 363.2148 284.48 -352.14 565 -1857.4079 -2225.1862 367.7783 288.05 -429.30 566 -1858.5828 -2230.4591 371.8762 291.26 -519.98 567 -1855.6703 -2235.7320 380.0617 297.67 -566.44 568 -1857.1528 -2239.7418 382.5891 299.65 -634.30 569 -1857.9653 -2241.7091 383.7438 300.56 -646.49 570 -1858.7270 -2241.7268 382.9997 299.97 -624.95 571 -1860.7899 -2240.5217 379.7319 297.41 -584.91 572 -1860.2521 -2239.0905 378.8384 296.71 -506.74 573 -1858.8553 -2238.1492 379.2939 297.07 -426.25 574 -1862.9342 -2237.8187 374.8845 293.62 -384.29 575 -1862.5731 -2237.7991 375.2260 293.88 -285.55 576 -1860.8417 -2237.4546 376.6129 294.97 -181.86 577 -1857.8692 -2235.9657 378.0965 296.13 -56.75 578 -1855.4630 -2232.7771 377.3142 295.52 79.85 579 -1856.5631 -2227.9205 371.3574 290.85 206.97 580 -1856.2278 -2222.1520 365.9241 286.60 352.31 581 -1853.6684 -2216.5742 362.9058 284.24 483.84 582 -1851.7684 -2212.1307 360.3623 282.24 566.15 583 -1847.0799 -2209.3616 362.2817 283.75 630.63 584 -1847.6854 -2208.2669 360.5815 282.42 612.43 585 -1847.5615 -2208.5801 361.0186 282.76 589.84 586 -1847.5260 -2209.9569 362.4309 283.86 541.20 587 -1848.1975 -2211.9979 363.8005 284.94 468.10 588 -1846.7817 -2214.3843 367.6026 287.91 392.90 589 -1847.6569 -2216.8400 369.1831 289.15 275.42 590 -1846.3316 -2219.1365 372.8049 291.99 168.92 591 -1846.8644 -2221.1693 374.3049 293.16 37.61 592 -1848.8637 -2222.9297 374.0659 292.98 -90.03 593 -1846.5043 -2224.4925 377.9882 296.05 -165.10 594 -1845.2183 -2225.7251 380.5068 298.02 -238.93 595 -1843.5629 -2226.2514 382.6885 299.73 -273.40 596 -1841.6775 -2225.7680 384.0905 300.83 -271.08 597 -1837.2037 -2224.2366 387.0329 303.13 -216.60 598 -1837.6343 -2221.8181 384.1837 300.90 -178.12 599 -1837.7144 -2218.8376 381.1232 298.50 -101.08 600 -1838.0335 -2215.6713 377.6378 295.77 -15.29 601 -1837.2336 -2212.6591 375.4255 294.04 86.10 602 -1834.5872 -2210.1373 375.5501 294.14 198.46 603 -1833.1896 -2208.3977 375.2082 293.87 289.80 604 -1834.0441 -2207.6644 373.6202 292.63 355.67 605 -1836.6093 -2208.0438 371.4345 290.92 394.46 606 -1837.3821 -2209.4350 372.0529 291.40 421.63 607 -1833.7357 -2211.4426 377.7069 295.83 441.25 608 -1833.5103 -2213.3787 379.8684 297.52 393.96 609 -1832.0391 -2214.6595 382.6205 299.68 352.86 610 -1830.5766 -2215.2222 384.6457 301.26 300.70 611 -1829.4970 -2215.4566 385.9596 302.29 242.74 612 -1829.4119 -2215.9045 386.4927 302.71 176.39 613 -1829.5851 -2216.7983 387.2132 303.27 111.41 614 -1826.3578 -2217.8099 391.4521 306.59 79.52 615 -1825.7736 -2218.0957 392.3220 307.27 39.43 616 -1826.5012 -2216.8271 390.3259 305.71 37.58 617 -1828.5861 -2213.8634 385.2773 301.76 72.41 618 -1829.0459 -2209.9358 380.8899 298.32 156.39 619 -1828.0448 -2206.2845 378.2397 296.25 260.09 620 -1827.3914 -2204.0692 376.6778 295.02 353.18 621 -1825.0744 -2203.9473 378.8729 296.74 444.30 622 -1826.5511 -2205.7950 379.2439 297.03 485.52 623 -1829.7308 -2208.7693 379.0385 296.87 516.88 624 -1826.2662 -2211.6782 385.4120 301.86 599.80 625 -1829.2636 -2213.2666 384.0030 300.76 622.93 626 -1828.2680 -2212.8598 384.5919 301.22 712.17 627 -1828.2665 -2210.8391 382.5725 299.64 789.79 628 -1825.6016 -2208.3356 382.7340 299.77 886.66 629 -1823.4848 -2206.6820 383.1972 300.13 951.37 630 -1825.6399 -2206.7341 381.0942 298.48 960.24 631 -1828.7655 -2208.5307 379.7652 297.44 952.31 632 -1828.7137 -2211.3086 382.5949 299.66 957.04 633 -1829.9929 -2213.8769 383.8839 300.67 944.72 634 -1830.1020 -2215.3015 385.1996 301.70 962.15 635 -1828.3640 -2215.4232 387.0592 303.15 1006.96 636 -1827.9375 -2214.7324 386.7949 302.95 1044.59 637 -1827.0081 -2213.9835 386.9754 303.09 1085.65 638 -1827.0877 -2213.6498 386.5621 302.76 1104.85 639 -1828.0009 -2213.6066 385.6057 302.01 1112.49 640 -1827.4912 -2213.3245 385.8333 302.19 1136.30 641 -1826.4842 -2212.2915 385.8074 302.17 1176.12 642 -1826.6993 -2210.4326 383.7332 300.55 1230.20 643 -1826.6230 -2208.3325 381.7095 298.96 1307.91 644 -1825.7602 -2207.0259 381.2658 298.62 1388.53 645 -1824.4607 -2207.4772 383.0165 299.99 1445.34 646 -1827.4694 -2210.0732 382.6039 299.66 1430.37 647 -1824.3965 -2214.4328 390.0363 305.48 1430.44 648 -1825.5811 -2219.4276 393.8465 308.47 1343.70 649 -1828.5146 -2223.4982 394.9835 309.36 1244.87 650 -1831.5202 -2225.4984 393.9782 308.57 1156.73 651 -1833.4626 -2225.0251 391.5625 306.68 1092.33 652 -1830.9117 -2222.4851 391.5734 306.69 1070.64 653 -1832.8503 -2218.8052 385.9548 302.29 1005.84 654 -1831.0409 -2215.2531 384.2122 300.92 974.54 655 -1833.0372 -2212.9410 379.9038 297.55 878.79 656 -1831.4104 -2212.5184 381.1081 298.49 791.79 657 -1830.6222 -2213.9704 383.3483 300.25 657.50 658 -1830.3919 -2216.6326 386.2407 302.51 507.52 659 -1834.3660 -2219.5658 385.1998 301.70 333.83 660 -1838.1993 -2221.9680 383.7688 300.58 196.08 661 -1840.7158 -2223.3761 382.6603 299.71 97.39 662 -1839.8805 -2223.5256 383.6451 300.48 54.08 663 -1839.0605 -2222.2873 383.2268 300.15 39.41 664 -1836.0870 -2219.8167 383.7297 300.55 80.03 665 -1835.0484 -2216.6823 381.6339 298.90 132.23 666 -1834.0400 -2213.8706 379.8307 297.49 206.98 667 -1833.9040 -2212.5428 378.6388 296.56 269.24 668 -1833.1675 -2213.6387 380.4712 297.99 309.63 669 -1832.5753 -2217.5255 384.9502 301.50 303.64 670 -1834.7041 -2223.7968 389.0927 304.75 234.73 671 -1835.4053 -2231.3675 395.9622 310.13 155.30 672 -1835.0237 -2238.8063 403.7826 316.25 73.11 673 -1831.7828 -2244.6705 412.8877 323.38 28.26 674 -1834.0935 -2247.8859 413.7924 324.09 -22.17 675 -1833.1126 -2248.0533 414.9407 324.99 26.50 676 -1834.8422 -2245.4221 410.5799 321.57 99.82 677 -1835.5131 -2240.5890 405.0760 317.26 234.70 678 -1835.7677 -2234.3847 398.6170 312.21 394.47 679 -1835.5840 -2227.7341 392.1501 307.14 560.18 680 -1836.7630 -2221.5659 384.8029 301.39 697.77 681 -1834.8340 -2216.7005 381.8665 299.09 828.32 682 -1833.9415 -2213.5792 379.6376 297.34 897.67 683 -1835.6571 -2212.2626 376.6055 294.97 908.80 684 -1834.2173 -2212.6136 378.3963 296.37 913.30 685 -1834.7943 -2214.2799 379.4856 297.22 862.03 686 -1836.1338 -2216.6699 380.5362 298.04 792.12 687 -1834.4980 -2219.0128 384.5148 301.16 738.27 688 -1837.5562 -2220.3162 382.7601 299.79 648.80 689 -1835.6307 -2219.7274 384.0967 300.83 635.58 690 -1841.1877 -2216.9616 375.7739 294.31 585.70 691 -1839.3821 -2212.7490 373.3669 292.43 645.13 692 -1841.6830 -2208.5510 366.8681 287.34 661.98 693 -1841.8434 -2206.0400 364.1966 285.25 698.48 694 -1843.7223 -2206.4674 362.7451 284.11 688.07 695 -1841.8671 -2210.1700 368.3029 288.46 676.34 696 -1847.4293 -2216.4544 369.0252 289.03 571.82 697 -1848.2369 -2223.8993 375.6623 294.23 515.87 698 -1850.6654 -2230.9933 380.3279 297.88 436.27 699 -1848.5203 -2236.2385 387.7182 303.67 417.45 700 -1847.0100 -2238.5139 391.5039 306.63 412.93 701 -1850.1369 -2237.1838 387.0469 303.14 422.45 702 -1850.8887 -2232.6459 381.7571 299.00 506.67 703 -1850.4478 -2226.2621 375.8143 294.35 611.42 704 -1847.6118 -2219.8711 372.2592 291.56 722.87 705 -1844.9551 -2215.1571 370.2021 289.95 791.76 706 -1844.7224 -2213.0846 368.3623 288.51 795.83 707 -1848.0025 -2213.6246 365.6221 286.36 735.40 708 -1844.5016 -2215.9491 371.4475 290.93 700.68 709 -1843.6203 -2218.8339 375.2135 293.88 610.41 710 -1847.4695 -2221.2153 373.7458 292.73 506.90 711 -1847.3448 -2222.7935 375.4487 294.06 474.28 712 -1846.6402 -2223.7380 377.0978 295.35 461.65 713 -1843.6274 -2224.2203 380.5929 298.09 493.40 714 -1848.1461 -2224.3246 376.1785 294.63 491.43 715 -1847.7684 -2224.2760 376.5076 294.89 571.80 716 -1850.0581 -2224.4121 374.3540 293.20 623.56 717 -1851.3882 -2224.9980 373.6098 292.62 685.31 718 -1851.2687 -2226.2013 374.9326 293.66 734.03 719 -1848.5015 -2227.8797 379.3781 297.14 768.72 720 -1845.6138 -2229.4984 383.8845 300.67 769.39 721 -1845.3902 -2230.2842 384.8940 301.46 736.62 722 -1848.6290 -2229.6890 381.0600 298.45 688.65 723 -1845.6982 -2227.8250 382.1268 299.29 703.58 724 -1843.3954 -2225.2641 381.8686 299.09 698.17 725 -1844.3118 -2222.7129 378.4011 296.37 677.48 726 -1843.1546 -2220.8330 377.6784 295.81 686.05 727 -1844.8626 -2219.9087 375.0461 293.74 669.34 728 -1841.8990 -2219.8927 377.9938 296.05 698.95 729 -1837.5084 -2220.5282 383.0198 299.99 725.37 730 -1831.8810 -2221.4193 389.5383 305.09 758.73 731 -1830.5999 -2222.1795 391.5796 306.69 758.49 732 -1832.3811 -2222.5676 390.1866 305.60 753.21 733 -1832.5707 -2222.5869 390.0161 305.47 771.06 734 -1833.1470 -2222.3016 389.1546 304.79 783.61 735 -1834.6866 -2221.7428 387.0562 303.15 799.49 736 -1834.1551 -2220.9962 386.8411 302.98 847.48 737 -1833.8492 -2220.2038 386.3546 302.60 903.55 738 -1832.5183 -2219.6132 387.0950 303.18 984.73 739 -1834.6429 -2219.5597 384.9167 301.47 1050.18 740 -1838.5423 -2220.3296 381.7873 299.02 1118.98 741 -1838.9681 -2221.9508 382.9827 299.96 1214.32 742 -1838.5818 -2223.9586 385.3769 301.84 1297.61 743 -1840.5729 -2225.5389 384.9660 301.51 1360.67 744 -1839.2760 -2226.0516 386.7757 302.93 1460.24 745 -1841.5449 -2225.2846 383.7398 300.55 1529.58 746 -1842.3576 -2223.5138 381.1562 298.53 1625.29 747 -1843.7042 -2221.3373 377.6332 295.77 1706.46 748 -1844.2451 -2219.3591 375.1140 293.80 1781.01 749 -1842.1045 -2217.9941 375.8897 294.40 1851.28 750 -1842.1973 -2217.2585 375.0612 293.76 1876.27 Average Values for the Last 250 Out of 750 Dynamics Steps Simulation Time 1.5000 Picosecond Total Energy -1847.2303 Kcal/mole (+/- 17.0340) Potential Energy -2224.4600 Kcal/mole (+/- 12.1941) Kinetic Energy 377.2298 Kcal/mole (+/- 11.6684) Temperature 295.45 Kelvin (+/- 9.14) Pressure 407.80 Atmosphere (+/- 544.77) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 750 Dynamics Steps Current Time 1.5000 Picosecond Current Potential -2217.2585 Kcal/mole Current Kinetic 375.0612 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 3 Coordinate File anion.003 MD Step E Total E Potential E Kinetic Temp Pres 751 -1841.0022 -2216.9041 375.9018 294.41 1903.80 752 -1842.8031 -2216.6766 373.8735 292.83 1897.93 753 -1842.4081 -2216.5540 374.1459 293.04 1912.78 754 -1845.7737 -2216.6736 370.9000 290.50 1883.60 755 -1844.4443 -2217.0866 372.6422 291.86 1887.89 756 -1840.9264 -2217.5213 376.5948 294.96 1879.96 757 -1844.6065 -2217.3535 372.7471 291.94 1814.83 758 -1845.5775 -2216.2604 370.6828 290.33 1807.79 759 -1847.0111 -2214.4712 367.4601 287.80 1801.32 760 -1843.7799 -2212.5704 368.7905 288.84 1837.23 761 -1841.4757 -2211.1506 369.6750 289.54 1848.69 762 -1842.4228 -2210.5820 368.1592 288.35 1837.90 763 -1847.1679 -2211.0705 363.9026 285.02 1811.76 764 -1845.5593 -2212.7007 367.1414 287.55 1845.30 765 -1848.4279 -2215.2636 366.8358 287.31 1826.78 766 -1847.9581 -2218.3107 370.3526 290.07 1853.46 767 -1849.3919 -2221.3585 371.9666 291.33 1859.75 768 -1848.0829 -2223.8428 375.7599 294.30 1897.72 769 -1845.7171 -2225.2861 379.5690 297.29 1937.55 770 -1841.5994 -2225.3615 383.7621 300.57 1989.43 771 -1839.7441 -2224.1004 384.3563 301.04 2021.08 772 -1839.2729 -2222.0719 382.7990 299.82 2047.17 773 -1837.3784 -2220.2968 382.9184 299.91 2073.86 774 -1835.5627 -2219.7186 384.1560 300.88 2071.52 775 -1833.8713 -2220.7891 386.9178 303.04 2043.61 776 -1832.7227 -2223.4030 390.6803 305.99 1992.83 777 -1835.3165 -2227.0575 391.7410 306.82 1907.48 778 -1836.2649 -2231.1091 394.8442 309.25 1847.47 779 -1837.3666 -2234.8573 397.4907 311.32 1790.37 780 -1841.0400 -2237.5103 396.4704 310.52 1737.16 781 -1840.8023 -2238.5174 397.7151 311.50 1752.57 782 -1837.1751 -2237.7799 400.6049 313.76 1813.19 783 -1835.7894 -2235.6302 399.8408 313.16 1877.45 784 -1836.5447 -2232.8858 396.3410 310.42 1954.08 785 -1838.3442 -2230.6170 392.2727 307.24 2031.71 786 -1835.8807 -2229.6895 393.8088 308.44 2125.31 787 -1834.8524 -2230.2685 395.4161 309.70 2165.06 788 -1833.3500 -2231.7076 398.3576 312.00 2185.85 789 -1831.5058 -2232.8542 401.3485 314.34 2192.00 790 -1832.1543 -2232.5019 400.3476 313.56 2180.60 791 -1829.1623 -2230.0198 400.8575 313.96 2215.99 792 -1828.0866 -2225.6083 397.5217 311.35 2236.81 793 -1833.7486 -2220.3424 386.5939 302.79 2219.67 794 -1833.3257 -2216.0574 382.7318 299.76 2252.56 795 -1830.4589 -2214.2901 383.8312 300.62 2244.11 796 -1828.9306 -2215.4846 386.5541 302.76 2173.08 797 -1831.8109 -2218.8710 387.0601 303.15 2041.20 798 -1834.0843 -2222.9559 388.8716 304.57 1917.10 799 -1832.8174 -2226.3324 393.5149 308.21 1823.77 800 -1832.6395 -2228.1606 395.5210 309.78 1729.68 801 -1832.2816 -2228.3555 396.0739 310.21 1664.56 802 -1828.8737 -2227.4344 398.5607 312.16 1639.34 803 -1829.8256 -2226.0292 396.2036 310.31 1584.93 804 -1825.6673 -2224.7421 399.0748 312.56 1588.87 805 -1830.9274 -2223.8576 392.9302 307.75 1507.87 806 -1831.3412 -2223.3889 392.0477 307.06 1494.15 807 -1831.8182 -2223.1352 391.3169 306.49 1462.05 808 -1831.5004 -2222.6855 391.1851 306.38 1441.97 809 -1829.0168 -2221.6775 392.6608 307.54 1446.28 810 -1827.4089 -2219.7742 392.3652 307.31 1452.67 811 -1830.4725 -2216.7955 386.3230 302.58 1447.29 812 -1832.1777 -2213.0508 380.8731 298.31 1480.79 813 -1834.3425 -2209.1773 374.8348 293.58 1505.40 814 -1830.6645 -2205.7562 375.0917 293.78 1559.37 815 -1829.3747 -2202.9455 373.5707 292.59 1555.39 816 -1829.7082 -2200.7161 371.0079 290.58 1531.89 817 -1827.5754 -2199.2252 371.6498 291.08 1520.89 818 -1824.2852 -2198.6846 374.3995 293.24 1503.80 819 -1822.4167 -2199.1961 376.7794 295.10 1472.16 820 -1823.2914 -2200.8701 377.5788 295.73 1427.94 821 -1825.6126 -2203.9919 378.3793 296.35 1378.50 822 -1827.1386 -2208.8257 381.6871 298.95 1324.69 823 -1825.4047 -2215.0247 389.6200 305.16 1272.22 824 -1827.3047 -2221.1997 393.8950 308.51 1177.55 825 -1827.0637 -2225.4077 398.3440 311.99 1135.62 826 -1826.1205 -2226.3347 400.2142 313.46 1138.28 827 -1827.0922 -2223.8066 396.7144 310.72 1177.06 828 -1826.5053 -2218.7462 392.2410 307.21 1273.29 829 -1824.7575 -2212.5372 387.7797 303.72 1392.03 830 -1820.5087 -2206.5055 385.9968 302.32 1525.07 831 -1819.5902 -2201.6699 382.0797 299.25 1612.45 832 -1816.3174 -2198.7759 382.4585 299.55 1705.04 833 -1815.1233 -2198.0739 382.9506 299.93 1746.74 834 -1818.6567 -2199.2376 380.5809 298.08 1737.31 835 -1819.0241 -2201.6402 382.6161 299.67 1750.22 836 -1819.1567 -2204.5476 385.3909 301.85 1747.81 837 -1820.9602 -2207.2397 386.2795 302.54 1736.31 838 -1817.5105 -2209.2334 391.7229 306.81 1777.48 839 -1818.9474 -2210.1076 391.1602 306.36 1777.11 840 -1818.5575 -2209.5438 390.9863 306.23 1821.49 841 -1817.3788 -2207.5653 390.1865 305.60 1874.76 842 -1817.5295 -2204.5048 386.9753 303.09 1919.39 843 -1817.5678 -2201.0860 383.5182 300.38 1964.25 844 -1815.5423 -2198.2692 382.7269 299.76 2007.19 845 -1814.0993 -2196.9542 382.8549 299.86 2013.68 846 -1815.5344 -2197.7422 382.2078 299.35 1972.08 847 -1816.8466 -2200.7487 383.9021 300.68 1910.75 848 -1814.6891 -2205.4915 390.8023 306.08 1848.95 849 -1814.4570 -2210.9512 396.4942 310.54 1751.30 850 -1812.2648 -2215.9622 403.6974 316.18 1682.38 851 -1810.8646 -2219.6959 408.8313 320.21 1623.27 852 -1814.8651 -2221.7257 406.8606 318.66 1558.41 853 -1817.1989 -2222.0784 404.8794 317.11 1554.99 854 -1817.8820 -2220.9945 403.1125 315.73 1583.84 855 -1813.8800 -2218.6943 404.8143 317.06 1661.51 856 -1812.1041 -2215.3994 403.2953 315.87 1723.33 857 -1812.4876 -2211.6020 399.1144 312.59 1787.68 858 -1813.3008 -2208.1625 394.8617 309.26 1853.65 859 -1814.8461 -2205.8923 391.0462 306.28 1899.69 860 -1813.7512 -2205.1752 391.4240 306.57 1944.02 861 -1817.1195 -2205.8701 388.7506 304.48 1926.29 862 -1820.8219 -2207.6439 386.8220 302.97 1905.42 863 -1822.9530 -2210.2729 387.3199 303.36 1883.67 864 -1824.2025 -2213.5563 389.3538 304.95 1850.60 865 -1823.1986 -2217.1989 394.0003 308.59 1822.00 866 -1827.3648 -2220.6798 393.3150 308.05 1748.85 867 -1826.8711 -2223.3399 396.4688 310.52 1738.60 868 -1827.5555 -2224.5615 397.0060 310.94 1729.42 869 -1826.8122 -2223.9693 397.1571 311.06 1771.19 870 -1827.0315 -2221.9350 394.9034 309.30 1835.14 871 -1831.5054 -2219.6631 388.1577 304.01 1887.80 872 -1835.0959 -2218.8720 383.7760 300.58 1947.77 873 -1835.0418 -2220.8581 385.8163 302.18 1991.27 874 -1835.1977 -2225.6188 390.4211 305.79 1976.00 875 -1833.1030 -2231.7092 398.6061 312.20 1952.35 876 -1829.3714 -2236.8416 407.4702 319.14 1945.60 877 -1829.0823 -2238.8618 409.7795 320.95 1961.57 878 -1831.8210 -2236.9219 405.1009 317.28 2040.45 879 -1831.4275 -2231.9301 400.5026 313.68 2210.98 880 -1831.6214 -2225.6842 394.0628 308.64 2391.00 881 -1830.2177 -2219.9436 389.7259 305.24 2572.97 882 -1830.7199 -2215.7855 385.0656 301.59 2699.15 883 -1835.9539 -2213.4469 377.4930 295.66 2752.04 884 -1838.8553 -2212.6397 373.7844 292.76 2794.03 885 -1838.8759 -2212.8829 374.0069 292.93 2815.17 886 -1840.2223 -2213.7631 373.5409 292.57 2794.76 887 -1840.3701 -2215.1230 374.7529 293.51 2773.04 888 -1840.3079 -2216.9509 376.6430 294.99 2739.33 889 -1838.5028 -2219.2665 380.7637 298.22 2710.98 890 -1838.2408 -2222.1756 383.9348 300.71 2659.14 891 -1837.0926 -2225.7943 388.7016 304.44 2609.21 892 -1835.3656 -2229.9634 394.5978 309.06 2548.04 893 -1831.1330 -2233.9366 402.8036 315.48 2494.58 894 -1832.1855 -2236.4688 404.2833 316.64 2399.20 895 -1834.7342 -2236.4373 401.7031 314.62 2333.84 896 -1836.1705 -2233.6161 397.4456 311.29 2310.62 897 -1837.6393 -2228.7791 391.1398 306.35 2305.92 898 -1836.3249 -2223.4700 387.1451 303.22 2326.94 899 -1835.7632 -2219.4360 383.6728 300.50 2317.79 900 -1835.8609 -2218.1361 382.2752 299.41 2272.86 901 -1832.6837 -2220.2849 387.6012 303.58 2209.37 902 -1836.4343 -2225.4349 389.0006 304.67 2046.81 903 -1840.7183 -2232.0708 391.3525 306.52 1887.77 904 -1840.5103 -2238.2681 397.7578 311.53 1777.67 905 -1841.4973 -2242.1995 400.7022 313.84 1687.23 906 -1843.6028 -2242.7789 399.1761 312.64 1651.34 907 -1846.9689 -2240.1086 393.1397 307.92 1662.56 908 -1848.8555 -2235.2441 386.3886 302.63 1719.90 909 -1845.5481 -2229.6608 384.1128 300.85 1812.22 910 -1844.3491 -2224.6242 380.2751 297.84 1852.80 911 -1842.0586 -2220.9904 378.9319 296.79 1876.59 912 -1839.4813 -2219.0106 379.5293 297.26 1865.21 913 -1837.5983 -2218.2669 380.6686 298.15 1822.87 914 -1839.8926 -2217.9245 378.0318 296.08 1743.52 915 -1840.2797 -2217.3044 377.0247 295.29 1694.36 916 -1843.7909 -2216.2278 372.4369 291.70 1621.38 917 -1842.9466 -2215.0299 372.0833 291.42 1588.07 918 -1842.3488 -2214.2869 371.9381 291.31 1528.15 919 -1839.7419 -2214.5871 374.8452 293.59 1465.57 920 -1842.7910 -2216.3101 373.5191 292.55 1333.94 921 -1841.2838 -2219.3934 378.1096 296.14 1234.13 922 -1845.1745 -2223.2129 378.0384 296.09 1073.86 923 -1846.5322 -2226.7436 380.2114 297.79 960.93 924 -1849.9135 -2229.1370 379.2235 297.02 853.24 925 -1854.3903 -2229.9561 375.5658 294.15 779.46 926 -1852.1818 -2229.3677 377.1860 295.42 785.45 927 -1850.1425 -2227.7138 377.5713 295.72 786.55 928 -1850.0627 -2225.3357 375.2729 293.92 785.92 929 -1846.7438 -2222.7625 376.0186 294.51 819.79 930 -1846.5323 -2220.5561 374.0239 292.94 817.72 931 -1843.2920 -2219.2225 375.9305 294.44 837.98 932 -1843.5142 -2218.9614 375.4471 294.06 808.50 933 -1846.3263 -2219.5795 373.2532 292.34 759.42 934 -1849.3334 -2220.7253 371.3919 290.88 709.32 935 -1848.1696 -2222.0472 373.8775 292.83 685.17 936 -1852.7990 -2223.1784 370.3794 290.09 605.38 937 -1852.6100 -2223.8616 371.2516 290.77 584.91 938 -1854.3763 -2223.9838 369.6075 289.48 541.91 939 -1856.3609 -2223.6023 367.2414 287.63 515.21 940 -1859.7237 -2223.1027 363.3791 284.61 485.51 941 -1861.8251 -2222.8965 361.0714 282.80 469.31 942 -1859.4572 -2223.0671 363.6098 284.79 475.56 943 -1858.3932 -2223.2338 364.8407 285.75 453.92 944 -1858.1043 -2222.9453 364.8410 285.75 433.49 945 -1857.3755 -2222.1892 364.8137 285.73 421.43 946 -1852.8916 -2221.4653 368.5737 288.67 430.15 947 -1855.5820 -2221.4898 365.9078 286.59 361.61 948 -1858.7875 -2223.0074 364.2199 285.26 290.50 949 -1863.4072 -2226.4385 363.0313 284.33 181.19 950 -1864.8353 -2231.4119 366.5766 287.11 74.02 951 -1860.8628 -2236.7025 375.8396 294.37 -12.94 952 -1861.6822 -2240.4723 378.7900 296.68 -133.00 953 -1860.4370 -2241.1577 380.7207 298.19 -179.03 954 -1858.1545 -2238.3879 380.2334 297.81 -172.91 955 -1858.6106 -2233.0512 374.4406 293.27 -146.20 956 -1856.7493 -2227.1526 370.4033 290.11 -75.70 957 -1858.0102 -2223.0312 365.0209 285.89 -48.91 958 -1858.5040 -2222.6018 364.0977 285.17 -49.03 959 -1854.0320 -2226.6575 372.6255 291.85 -71.22 960 -1857.0227 -2234.5422 377.5195 295.68 -208.81 961 -1860.0944 -2244.4583 384.3639 301.04 -347.71 962 -1861.8215 -2254.2844 392.4630 307.39 -472.82 963 -1859.8907 -2261.8585 401.9678 314.83 -543.73 964 -1856.6549 -2265.4118 408.7569 320.15 -559.50 965 -1860.7241 -2264.0687 403.3446 315.91 -557.78 966 -1864.1787 -2258.5373 394.3586 308.87 -458.32 967 -1865.2622 -2250.9623 385.7002 302.09 -305.48 968 -1869.9417 -2244.0266 374.0849 292.99 -185.80 969 -1871.6480 -2240.2389 368.5909 288.69 -71.56 970 -1874.0572 -2241.0212 366.9640 287.41 -37.20 971 -1875.4193 -2246.2956 370.8763 290.48 -64.37 972 -1876.7972 -2254.5454 377.7482 295.86 -151.26 973 -1879.0689 -2263.1993 384.1304 300.86 -268.98 974 -1881.3459 -2269.3713 388.0254 303.91 -368.81 975 -1877.7310 -2270.7906 393.0596 307.85 -377.11 976 -1879.1426 -2266.4884 387.3458 303.38 -373.48 977 -1878.2274 -2257.3861 379.1587 296.97 -270.96 978 -1876.1046 -2245.9774 369.8728 289.69 -131.80 979 -1873.5650 -2235.2360 361.6711 283.27 4.78 980 -1871.8330 -2227.5883 355.7553 278.64 99.80 981 -1870.8904 -2224.1774 353.2869 276.70 141.78 982 -1871.6454 -2224.6006 352.9551 276.44 129.69 983 -1867.8869 -2227.2322 359.3453 281.45 132.85 984 -1869.5052 -2229.9043 360.3991 282.27 91.15 985 -1868.2218 -2230.9229 362.7011 284.08 119.71 986 -1866.8281 -2229.8881 363.0599 284.36 176.84 987 -1869.0743 -2227.5726 358.4983 280.78 234.05 988 -1870.4392 -2225.5222 355.0830 278.11 312.31 989 -1871.4597 -2225.1838 353.7240 277.04 367.78 990 -1872.3494 -2227.2351 354.8857 277.95 382.52 991 -1873.6852 -2231.3691 357.6839 280.15 347.91 992 -1872.6100 -2236.3887 363.7787 284.92 295.50 993 -1873.0676 -2240.6223 367.5548 287.88 208.21 994 -1871.6980 -2242.6814 370.9834 290.56 146.36 995 -1873.6201 -2242.1738 368.5537 288.66 74.17 996 -1870.1589 -2239.7704 369.6115 289.49 68.25 997 -1869.6897 -2236.5785 366.8887 287.35 28.74 998 -1870.2911 -2233.5830 363.2919 284.54 -8.44 999 -1869.3109 -2231.4100 362.0991 283.60 -34.56 1000 -1871.7995 -2230.1908 358.3914 280.70 -94.63 Average Values for the Last 250 Out of 1000 Dynamics Steps Simulation Time 2.0000 Picosecond Total Energy -1841.4932 Kcal/mole (+/- 17.3815) Potential Energy -2223.8594 Kcal/mole (+/- 13.6028) Kinetic Energy 382.3661 Kcal/mole (+/- 12.9453) Temperature 299.48 Kelvin (+/- 10.14) Pressure 1339.29 Atmosphere (+/- 868.69) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1000 Dynamics Steps Current Time 2.0000 Picosecond Current Potential -2230.1908 Kcal/mole Current Kinetic 358.3914 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 4 Coordinate File anion.004 MD Step E Total E Potential E Kinetic Temp Pres 1001 -1870.2729 -2229.8613 359.5885 281.64 -117.94 1002 -1867.4281 -2230.3374 362.9092 284.24 -150.18 1003 -1872.0883 -2231.5044 359.4161 281.50 -245.93 1004 -1873.3455 -2233.3744 360.0289 281.98 -300.36 1005 -1875.2413 -2235.9071 360.6658 282.48 -382.68 1006 -1869.5233 -2238.8001 369.2768 289.23 -419.39 1007 -1873.2301 -2241.5941 368.3641 288.51 -555.08 1008 -1871.5770 -2243.9446 372.3675 291.65 -619.51 1009 -1872.4970 -2245.7989 373.3019 292.38 -718.65 1010 -1869.8921 -2247.0531 377.1610 295.40 -776.79 1011 -1872.9596 -2247.5768 374.6171 293.41 -874.43 1012 -1873.5232 -2247.2538 373.7306 292.71 -914.42 1013 -1875.8026 -2246.0050 370.2024 289.95 -950.48 1014 -1877.8935 -2243.7430 365.8495 286.54 -950.05 1015 -1874.4120 -2240.5959 366.1839 286.80 -882.52 1016 -1876.7005 -2236.8966 360.1960 282.11 -851.60 1017 -1877.0845 -2233.3944 356.3099 279.07 -775.94 1018 -1875.5158 -2230.9700 355.4542 278.40 -698.41 1019 -1877.2217 -2230.1609 352.9392 276.43 -668.14 1020 -1876.5676 -2231.1100 354.5424 277.69 -632.52 1021 -1875.7549 -2233.5737 357.8189 280.25 -624.81 1022 -1871.7554 -2236.9894 365.2341 286.06 -608.73 1023 -1871.6266 -2240.6519 369.0253 289.03 -635.49 1024 -1869.6984 -2243.9194 374.2210 293.10 -632.14 1025 -1867.1879 -2246.4029 379.2149 297.01 -622.98 1026 -1867.8112 -2247.8307 380.0195 297.64 -628.28 1027 -1870.4830 -2248.1350 377.6521 295.79 -627.70 1028 -1870.1591 -2247.4982 377.3391 295.54 -591.16 1029 -1870.7129 -2246.1485 375.4357 294.05 -564.79 1030 -1868.0502 -2244.3000 376.2498 294.69 -505.60 1031 -1865.9950 -2242.1448 376.1498 294.61 -453.39 1032 -1863.9423 -2239.9396 375.9972 294.49 -390.44 1033 -1863.6541 -2238.1003 374.4462 293.27 -335.92 1034 -1863.6453 -2237.0954 373.4501 292.49 -282.01 1035 -1863.7615 -2237.2007 373.4392 292.49 -238.38 1036 -1864.8037 -2238.3272 373.5235 292.55 -210.81 1037 -1861.3721 -2240.1307 378.7586 296.65 -153.86 1038 -1866.4576 -2242.1458 375.6882 294.25 -171.47 1039 -1865.8959 -2244.1088 378.2129 296.22 -115.59 1040 -1868.9998 -2245.9749 376.9751 295.25 -98.83 1041 -1868.5772 -2247.5604 378.9832 296.83 -36.10 1042 -1869.8150 -2248.5354 378.7204 296.62 15.57 1043 -1868.1685 -2248.4581 380.2896 297.85 111.68 1044 -1869.4584 -2247.0869 377.6285 295.77 196.25 1045 -1868.9266 -2244.7204 375.7938 294.33 313.97 1046 -1867.1494 -2242.2550 375.1056 293.79 425.58 1047 -1868.6790 -2240.7291 372.0501 291.40 479.49 1048 -1869.2259 -2240.8750 371.6491 291.08 505.09 1049 -1868.0918 -2242.6711 374.5793 293.38 487.65 1050 -1866.7019 -2245.2658 378.5639 296.50 426.42 1051 -1863.9166 -2247.5242 383.6076 300.45 354.66 1052 -1863.3058 -2248.7042 385.3984 301.85 259.29 1053 -1858.4841 -2248.8176 390.3335 305.72 203.26 1054 -1859.9098 -2248.3894 388.4796 304.27 86.70 1055 -1856.7421 -2248.0839 391.3418 306.51 16.05 1056 -1857.9811 -2248.2126 390.2315 305.64 -111.42 1057 -1860.5566 -2248.5055 387.9489 303.85 -232.63 1058 -1859.5375 -2248.4792 388.9417 304.63 -305.97 1059 -1858.6910 -2247.7077 389.0167 304.69 -357.46 1060 -1860.5199 -2246.1590 385.6391 302.04 -383.83 1061 -1861.8729 -2244.2993 382.4263 299.52 -360.12 1062 -1860.9935 -2242.6405 381.6471 298.91 -300.58 1063 -1864.0344 -2241.2971 377.2627 295.48 -270.77 1064 -1865.2464 -2240.0876 374.8412 293.58 -222.30 1065 -1869.4066 -2238.6942 369.2876 289.23 -216.16 1066 -1867.4419 -2236.9324 369.4906 289.39 -175.12 1067 -1867.4663 -2234.8939 367.4277 287.78 -186.83 1068 -1866.9794 -2233.1141 366.1347 286.76 -205.84 1069 -1865.5690 -2232.5619 366.9930 287.44 -242.34 1070 -1863.4046 -2234.1218 370.7172 290.35 -305.47 1071 -1865.0519 -2237.9962 372.9442 292.10 -426.02 1072 -1865.7080 -2243.4039 377.6959 295.82 -540.66 1073 -1866.2717 -2248.7357 382.4640 299.55 -649.10 1074 -1864.6856 -2252.0330 387.3474 303.38 -705.53 1075 -1862.6906 -2251.7854 389.0948 304.75 -706.22 1076 -1863.2226 -2247.5791 384.3565 301.04 -656.29 1077 -1865.3397 -2240.4818 375.1422 293.82 -551.48 1078 -1864.5026 -2232.6775 368.1749 288.36 -395.54 1079 -1864.0209 -2226.4114 362.3905 283.83 -264.59 1080 -1860.9597 -2223.1764 362.2168 283.70 -152.60 1081 -1863.1791 -2223.1862 360.0071 281.97 -131.37 1082 -1866.1334 -2225.5835 359.4501 281.53 -132.34 1083 -1864.5643 -2229.0843 364.5199 285.50 -115.91 1084 -1862.8462 -2232.5155 369.6693 289.53 -114.10 1085 -1861.4381 -2235.2210 373.7829 292.75 -107.62 1086 -1859.9104 -2237.2091 377.2987 295.51 -95.13 1087 -1859.0157 -2238.8231 379.8074 297.47 -91.66 1088 -1856.9518 -2240.3723 383.4206 300.30 -87.28 1089 -1855.0326 -2241.8929 386.8604 303.00 -98.16 1090 -1853.4302 -2243.1055 389.6753 305.20 -117.05 1091 -1852.8889 -2243.5432 390.6544 305.97 -140.17 1092 -1851.8451 -2242.6909 390.8458 306.12 -143.17 1093 -1854.0491 -2240.1653 386.1161 302.41 -148.97 1094 -1853.1203 -2236.1103 382.9900 299.97 -95.04 1095 -1851.4552 -2231.2855 379.8303 297.49 -27.27 1096 -1850.6978 -2226.7390 376.0412 294.52 39.13 1097 -1844.9159 -2223.2828 378.3669 296.34 139.07 1098 -1845.0647 -2220.8437 375.7789 294.32 173.67 1099 -1844.3307 -2218.6480 374.3173 293.17 242.27 1100 -1845.4432 -2215.7785 370.3353 290.05 318.91 1101 -1841.6719 -2211.7806 370.1088 289.88 472.16 1102 -1842.0853 -2206.8354 364.7501 285.68 613.39 1103 -1839.7488 -2201.8025 362.0537 283.57 808.65 1104 -1840.9040 -2197.8721 356.9681 279.58 964.77 1105 -1839.5814 -2196.2270 356.6456 279.33 1118.55 1106 -1842.1332 -2197.5178 355.3846 278.34 1184.49 1107 -1843.0497 -2201.5497 358.5000 280.78 1219.47 1108 -1843.9024 -2207.3356 363.4331 284.65 1202.93 1109 -1843.4388 -2213.3777 369.9390 289.74 1170.50 1110 -1841.6479 -2218.2757 376.6278 294.98 1139.75 1111 -1838.8448 -2221.1516 382.3068 299.43 1123.14 1112 -1839.1815 -2221.8057 382.6242 299.68 1098.48 1113 -1840.8221 -2220.6676 379.8456 297.50 1089.96 1114 -1838.4597 -2218.5191 380.0594 297.67 1117.80 1115 -1837.1017 -2215.9877 378.8860 296.75 1118.31 1116 -1838.0833 -2213.4749 375.3916 294.01 1096.48 1117 -1834.7244 -2211.3789 376.6546 295.00 1103.55 1118 -1834.3903 -2210.0445 375.6543 294.22 1063.68 1119 -1831.5678 -2209.8060 378.2382 296.24 1041.26 1120 -1833.3863 -2210.8654 377.4791 295.65 966.62 1121 -1835.4444 -2213.1996 377.7552 295.87 897.84 1122 -1833.6618 -2216.6507 382.9889 299.96 854.83 1123 -1834.3971 -2220.8739 386.4768 302.70 788.21 1124 -1831.5235 -2225.4840 393.9605 308.56 773.14 1125 -1831.4589 -2230.2082 398.7493 312.31 750.82 1126 -1831.5129 -2234.8072 403.2943 315.87 764.83 1127 -1830.9614 -2239.1067 408.1453 319.67 808.08 1128 -1830.5119 -2242.7305 412.2186 322.86 867.23 1129 -1826.5949 -2245.0217 418.4268 327.72 966.72 1130 -1831.6557 -2245.1897 413.5340 323.89 1009.07 1131 -1827.1116 -2242.9566 415.8450 325.70 1173.04 1132 -1826.1328 -2238.7270 412.5942 323.15 1295.05 1133 -1827.0425 -2233.4725 406.4301 318.32 1424.86 1134 -1830.4779 -2228.5502 398.0723 311.78 1537.45 1135 -1833.0160 -2225.1188 392.1028 307.10 1644.38 1136 -1832.0712 -2223.7014 391.6302 306.73 1743.68 1137 -1829.7694 -2224.0720 394.3026 308.83 1811.80 1138 -1829.6578 -2225.5109 395.8531 310.04 1838.85 1139 -1831.2109 -2227.2430 396.0321 310.18 1852.16 1140 -1833.1012 -2228.6753 395.5741 309.82 1869.12 1141 -1833.6577 -2229.2982 395.6405 309.87 1905.59 1142 -1830.7564 -2228.5817 397.8253 311.59 1980.61 1143 -1829.1758 -2226.0859 396.9101 310.87 2061.99 1144 -1828.1432 -2221.9047 393.7615 308.40 2172.44 1145 -1827.9562 -2216.8982 388.9420 304.63 2290.43 1146 -1824.2439 -2212.4014 388.1575 304.01 2421.12 1147 -1820.6847 -2209.6434 388.9587 304.64 2497.97 1148 -1824.6776 -2209.4333 384.7557 301.35 2463.93 1149 -1825.0205 -2212.1220 387.1015 303.19 2415.45 1150 -1822.9302 -2217.2675 394.3373 308.85 2308.58 1151 -1823.6049 -2223.4011 399.7962 313.13 2135.02 1152 -1824.8768 -2228.6109 403.7340 316.21 1965.26 1153 -1827.1551 -2231.4746 404.3195 316.67 1820.29 1154 -1827.3304 -2231.6592 404.3288 316.68 1738.72 1155 -1823.1849 -2230.0176 406.8328 318.64 1720.70 1156 -1819.1180 -2228.0739 408.9559 320.30 1707.40 1157 -1823.2988 -2227.4248 404.1259 316.52 1630.18 1158 -1823.6812 -2229.2823 405.6011 317.68 1578.91 1159 -1827.3367 -2233.7958 406.4591 318.35 1450.83 1160 -1831.5133 -2239.7813 408.2680 319.76 1298.59 1161 -1833.2440 -2245.3469 412.1029 322.77 1156.88 1162 -1829.2370 -2248.6735 419.4365 328.51 1064.00 1163 -1830.4614 -2248.6287 418.1673 327.52 948.20 1164 -1833.6486 -2245.2225 411.5739 322.35 878.22 1165 -1830.8527 -2239.5917 408.7390 320.13 889.62 1166 -1831.9710 -2233.1337 401.1627 314.20 869.57 1167 -1830.8417 -2227.2252 396.3835 310.46 883.04 1168 -1829.0240 -2222.8277 393.8037 308.44 888.19 1169 -1830.9187 -2220.2407 389.3220 304.93 856.46 1170 -1827.9476 -2219.3564 391.4088 306.56 864.51 1171 -1826.6606 -2219.8335 393.1730 307.94 840.44 1172 -1824.3498 -2221.3137 396.9639 310.91 828.98 1173 -1822.8862 -2223.5545 400.6683 313.81 808.79 1174 -1822.2013 -2226.3078 404.1065 316.50 787.01 1175 -1824.1927 -2229.1925 404.9998 317.20 749.25 1176 -1823.3943 -2231.5254 408.1311 319.66 743.49 1177 -1825.9260 -2232.2471 406.3210 318.24 716.27 1178 -1828.6147 -2230.3570 401.7423 314.65 724.52 1179 -1829.4173 -2225.7282 396.3109 310.40 776.34 1180 -1828.0432 -2219.3696 391.3264 306.50 858.70 1181 -1825.8122 -2213.1290 387.3168 303.35 942.47 1182 -1828.3878 -2208.9634 380.5756 298.07 970.25 1183 -1830.3089 -2208.2402 377.9314 296.00 983.94 1184 -1828.5991 -2211.1354 382.5363 299.61 982.73 1185 -1828.1517 -2216.4898 388.3381 304.15 933.82 1186 -1828.9049 -2222.2304 393.3255 308.06 878.77 1187 -1827.2748 -2226.1961 398.9213 312.44 867.77 1188 -1826.6039 -2226.8876 400.2837 313.51 881.39 1189 -1831.8819 -2224.0554 392.1735 307.16 898.72 1190 -1833.7989 -2218.9870 385.1881 301.69 985.63 1191 -1833.8271 -2213.6722 379.8452 297.50 1068.73 1192 -1835.6460 -2209.8182 374.1722 293.06 1104.81 1193 -1833.9018 -2208.4231 374.5213 293.33 1135.24 1194 -1835.6300 -2209.5140 373.8839 292.83 1095.85 1195 -1834.6565 -2212.4217 377.7652 295.87 1072.70 1196 -1834.9254 -2216.3214 381.3961 298.72 1035.67 1197 -1832.2186 -2220.5947 388.3761 304.18 1040.95 1198 -1829.4636 -2224.9037 395.4401 309.72 1055.63 1199 -1826.1796 -2228.8552 402.6756 315.38 1094.07 1200 -1825.6472 -2231.8836 406.2364 318.17 1132.29 1201 -1823.8219 -2233.3544 409.5326 320.75 1211.04 1202 -1826.2873 -2232.7851 406.4979 318.38 1277.88 1203 -1824.7990 -2230.1258 405.3268 317.46 1411.14 1204 -1820.7978 -2225.8396 405.0418 317.24 1566.39 1205 -1824.0675 -2220.7417 396.6742 310.68 1671.80 1206 -1821.1896 -2216.1591 394.9694 309.35 1842.04 1207 -1814.7875 -2213.3389 398.5514 312.15 1993.59 1208 -1815.8648 -2212.8988 397.0340 310.97 2046.73 1209 -1815.6063 -2214.8637 399.2574 312.71 2098.84 1210 -1819.7955 -2218.6724 398.8768 312.41 2082.16 1211 -1824.5301 -2223.2824 398.7523 312.31 2055.46 1212 -1824.8047 -2227.5434 402.7387 315.43 2053.09 1213 -1827.8824 -2230.2717 402.3894 315.16 2019.41 1214 -1830.9097 -2230.5444 399.6347 313.00 2013.34 1215 -1830.6106 -2228.0940 397.4834 311.32 2052.34 1216 -1830.2387 -2223.2266 392.9879 307.80 2100.56 1217 -1825.7494 -2216.8669 391.1175 306.33 2192.81 1218 -1825.2269 -2210.3432 385.1164 301.63 2243.53 1219 -1828.6405 -2205.1473 376.5067 294.89 2265.37 1220 -1830.5377 -2202.4773 371.9396 291.31 2280.90 1221 -1831.2401 -2202.7019 371.4618 290.94 2260.96 1222 -1830.2838 -2205.2880 375.0042 293.71 2214.84 1223 -1832.3302 -2209.0941 376.7639 295.09 2122.10 1224 -1831.6298 -2212.8930 381.2633 298.61 2056.50 1225 -1829.5067 -2215.8557 386.3490 302.60 1999.81 1226 -1831.1922 -2217.7025 386.5102 302.72 1923.99 1227 -1831.8533 -2218.8433 386.9900 303.10 1877.81 1228 -1835.2039 -2220.0266 384.8226 301.40 1807.96 1229 -1833.5492 -2221.7776 388.2284 304.07 1777.54 1230 -1838.9378 -2223.9551 385.0173 301.55 1675.22 1231 -1836.5976 -2225.7567 389.1592 304.80 1662.35 1232 -1833.6571 -2226.0847 392.4277 307.36 1647.47 1233 -1831.3014 -2224.0247 392.7234 307.59 1664.08 1234 -1829.9324 -2219.7511 389.8187 305.31 1712.99 1235 -1829.1831 -2214.5526 385.3695 301.83 1778.88 1236 -1828.6004 -2210.1293 381.5289 298.82 1835.30 1237 -1830.0181 -2207.7549 377.7367 295.85 1844.13 1238 -1828.2016 -2207.8578 379.6562 297.35 1837.88 1239 -1830.3256 -2209.9350 379.6093 297.32 1748.08 1240 -1831.0715 -2212.9478 381.8763 299.09 1650.58 1241 -1834.5653 -2215.9023 381.3371 298.67 1510.02 1242 -1841.0917 -2218.2439 377.1521 295.39 1351.61 1243 -1845.1640 -2220.1069 374.9429 293.66 1219.66 1244 -1843.4978 -2221.8603 378.3625 296.34 1116.56 1245 -1840.6770 -2223.5100 382.8329 299.84 999.95 1246 -1844.2812 -2224.7091 380.4279 297.96 839.70 1247 -1847.2433 -2225.3230 378.0797 296.12 717.62 1248 -1843.2781 -2225.6517 382.3736 299.48 647.75 1249 -1841.8650 -2226.0268 384.1618 300.88 534.76 1250 -1838.8651 -2226.6485 387.7834 303.72 442.26 Average Values for the Last 250 Out of 1250 Dynamics Steps Simulation Time 2.5000 Picosecond Total Energy -1844.5500 Kcal/mole (+/- 18.0213) Potential Energy -2228.7315 Kcal/mole (+/- 13.1101) Kinetic Energy 384.1815 Kcal/mole (+/- 14.2905) Temperature 300.90 Kelvin (+/- 11.19) Pressure 721.64 Atmosphere (+/- 931.51) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1250 Dynamics Steps Current Time 2.5000 Picosecond Current Potential -2226.6485 Kcal/mole Current Kinetic 387.7834 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 5 Coordinate File anion.005 MD Step E Total E Potential E Kinetic Temp Pres 1251 -1839.8220 -2227.5075 387.6855 303.64 320.56 1252 -1841.2720 -2228.4340 387.1620 303.23 222.95 1253 -1841.3357 -2229.4149 388.0792 303.95 154.65 1254 -1842.0015 -2230.6041 388.6026 304.36 92.80 1255 -1844.9892 -2232.1459 387.1567 303.23 27.51 1256 -1846.4082 -2233.9913 387.5832 303.56 -9.72 1257 -1848.1767 -2235.7620 387.5853 303.56 -44.27 1258 -1843.8904 -2236.7892 392.8988 307.73 -17.33 1259 -1840.6052 -2236.1765 395.5713 309.82 7.18 1260 -1840.6665 -2233.0335 392.3670 307.31 48.16 1261 -1838.2220 -2227.0966 388.8747 304.57 159.29 1262 -1837.1817 -2218.8547 381.6730 298.93 285.18 1263 -1836.1068 -2209.4973 373.3904 292.45 433.67 1264 -1835.2512 -2200.5752 365.3240 286.13 572.62 1265 -1835.7586 -2193.5657 357.8071 280.24 670.71 1266 -1835.2957 -2189.5752 354.2795 277.48 730.94 1267 -1834.1471 -2189.0252 354.8782 277.95 734.74 1268 -1837.7334 -2191.5095 353.7760 277.08 650.42 1269 -1836.6143 -2196.0176 359.4032 281.49 581.72 1270 -1835.4032 -2201.2698 365.8666 286.55 482.98 1271 -1835.6661 -2206.0008 370.3347 290.05 381.51 1272 -1835.7595 -2209.4898 373.7303 292.71 308.19 1273 -1839.4445 -2211.6094 372.1649 291.49 233.25 1274 -1840.8858 -2212.6613 371.7755 291.18 208.48 1275 -1841.8529 -2213.1448 371.2919 290.80 191.89 1276 -1840.0890 -2213.5388 373.4497 292.49 199.08 1277 -1840.0303 -2214.2385 374.2082 293.09 183.69 1278 -1843.7461 -2215.4829 371.7367 291.15 141.65 1279 -1843.1406 -2217.3307 374.1901 293.07 133.18 1280 -1843.1044 -2219.4225 376.3181 294.74 94.34 1281 -1844.7591 -2220.9861 376.2270 294.67 47.21 1282 -1844.6445 -2221.3079 376.6635 295.01 35.20 1283 -1842.8925 -2219.9789 377.0863 295.34 54.98 1284 -1842.1602 -2216.9175 374.7573 293.52 92.93 1285 -1844.4590 -2212.4332 367.9742 288.21 142.90 1286 -1842.4629 -2207.2840 364.8212 285.74 255.73 1287 -1845.1234 -2202.3358 357.2124 279.78 327.92 1288 -1845.0692 -2198.5291 353.4599 276.84 432.61 1289 -1843.2206 -2196.6591 353.4384 276.82 524.67 1290 -1840.8929 -2197.1460 356.2531 279.02 590.34 1291 -1841.9432 -2199.8699 357.9267 280.34 604.45 1292 -1841.4625 -2204.0128 362.5503 283.96 622.35 1293 -1841.4491 -2208.0667 366.6176 287.14 630.18 1294 -1839.2294 -2210.2017 370.9722 290.55 681.25 1295 -1836.3210 -2209.0599 372.7388 291.94 778.92 1296 -1836.4894 -2204.4027 367.9133 288.16 915.44 1297 -1834.1039 -2197.5007 363.3968 284.62 1133.81 1298 -1836.4037 -2190.5143 354.1105 277.35 1329.21 1299 -1832.6054 -2185.6439 353.0385 276.51 1563.78 1300 -1832.8364 -2183.9875 351.1511 275.03 1697.62 1301 -1831.3226 -2185.3420 354.0194 277.28 1795.28 1302 -1831.4859 -2188.5830 357.0971 279.69 1813.70 1303 -1831.4384 -2192.3549 360.9165 282.68 1789.11 1304 -1829.7198 -2195.7270 366.0071 286.66 1734.18 1305 -1832.5941 -2198.2381 365.6440 286.38 1607.75 1306 -1832.2326 -2199.8653 367.6327 287.94 1498.58 1307 -1830.9126 -2200.8521 369.9395 289.74 1368.07 1308 -1832.0288 -2201.3823 369.3534 289.29 1208.00 1309 -1831.5498 -2201.6548 370.1050 289.87 1066.27 1310 -1833.1134 -2201.8534 368.7400 288.80 909.03 1311 -1834.4674 -2202.1727 367.7053 287.99 774.98 1312 -1837.2240 -2202.9034 365.6794 286.41 648.71 1313 -1838.1196 -2204.3508 366.2311 286.84 558.32 1314 -1836.7302 -2206.5757 369.8455 289.67 492.48 1315 -1837.8459 -2209.0751 371.2292 290.75 417.68 1316 -1838.7543 -2210.8784 372.1240 291.46 380.45 1317 -1840.5527 -2210.9834 370.4307 290.13 376.05 1318 -1840.2250 -2208.8603 368.6353 288.72 437.89 1319 -1836.1642 -2204.7736 368.6093 288.70 562.35 1320 -1835.9367 -2199.5798 363.6431 284.81 675.03 1321 -1837.2720 -2194.4914 357.2195 279.78 797.14 1322 -1834.0058 -2190.6077 356.6020 279.30 941.18 1323 -1830.9442 -2188.4154 357.4712 279.98 1038.85 1324 -1832.2085 -2187.8938 355.6853 278.58 1075.83 1325 -1832.2194 -2188.9234 356.7040 279.38 1108.78 1326 -1832.2593 -2191.3895 359.1302 281.28 1112.43 1327 -1831.0844 -2195.1186 364.0342 285.12 1105.49 1328 -1825.4714 -2199.8898 374.4184 293.25 1112.22 1329 -1823.6813 -2205.2986 381.6174 298.89 1068.57 1330 -1822.0745 -2210.6885 388.6140 304.37 1037.55 1331 -1821.0216 -2215.2896 394.2680 308.80 1011.85 1332 -1822.3471 -2218.2807 395.9336 310.10 990.51 1333 -1823.3435 -2219.1583 395.8148 310.01 1006.83 1334 -1824.5185 -2217.9282 393.4097 308.13 1048.62 1335 -1820.2298 -2215.1174 394.8876 309.28 1154.04 1336 -1820.1715 -2211.6065 391.4350 306.58 1222.09 1337 -1818.7412 -2208.5413 389.8001 305.30 1311.44 1338 -1818.1615 -2206.8505 388.6889 304.43 1369.72 1339 -1816.6789 -2206.7104 390.0315 305.48 1411.30 1340 -1818.4974 -2207.4728 388.9754 304.65 1407.32 1341 -1818.5750 -2208.1030 389.5280 305.09 1422.68 1342 -1818.1638 -2207.7367 389.5729 305.12 1443.11 1343 -1815.2529 -2205.9694 390.7165 306.02 1495.44 1344 -1816.5375 -2202.8518 386.3143 302.57 1528.58 1345 -1813.0986 -2198.8529 385.7542 302.13 1628.40 1346 -1817.5727 -2194.5654 376.9927 295.27 1669.36 1347 -1817.1924 -2190.8003 373.6079 292.62 1778.51 1348 -1814.0287 -2188.3055 374.2769 293.14 1884.61 1349 -1814.9263 -2187.3823 372.4560 291.72 1937.65 1350 -1813.6730 -2187.9252 374.2522 293.12 1998.84 1351 -1814.8979 -2189.3393 374.4414 293.27 2012.05 1352 -1815.5156 -2190.6422 375.1266 293.81 2021.63 1353 -1816.9778 -2190.9708 373.9930 292.92 2018.40 1354 -1818.3942 -2190.1218 371.7276 291.14 2022.14 1355 -1816.6241 -2188.8665 372.2424 291.55 2046.37 1356 -1817.2638 -2188.5721 371.3083 290.82 2024.30 1357 -1819.6049 -2190.6443 371.0395 290.61 1962.77 1358 -1819.0931 -2196.0284 376.9353 295.22 1878.59 1359 -1819.0403 -2204.6917 385.6514 302.05 1730.40 1360 -1821.5062 -2215.3517 393.8455 308.47 1531.46 1361 -1822.2332 -2225.8646 403.6314 316.13 1353.42 1362 -1823.6142 -2234.0168 410.4026 321.44 1202.81 1363 -1821.7153 -2238.2339 416.5187 326.23 1148.78 1364 -1819.6193 -2238.1064 418.4871 327.77 1173.46 1365 -1815.5074 -2234.3625 418.8551 328.06 1302.16 1366 -1816.0410 -2228.4649 412.4239 323.02 1463.60 1367 -1816.0399 -2222.0073 405.9674 317.96 1691.16 1368 -1816.1769 -2215.9840 399.8072 313.14 1933.26 1369 -1821.7569 -2210.5781 388.8212 304.53 2134.77 1370 -1820.8747 -2205.7149 384.8402 301.41 2384.62 1371 -1822.4089 -2201.2366 378.8277 296.71 2568.78 1372 -1823.6309 -2197.2078 373.5769 292.59 2732.64 1373 -1823.5954 -2194.0329 370.4375 290.13 2869.42 1374 -1822.7091 -2192.2266 369.5175 289.41 2970.31 1375 -1823.2989 -2192.1515 368.8526 288.89 3018.21 1376 -1822.8008 -2193.8881 371.0873 290.64 3038.53 1377 -1822.5789 -2197.1646 374.5857 293.38 3012.72 1378 -1826.3451 -2201.3245 374.9795 293.69 2924.15 1379 -1825.7676 -2205.4995 379.7319 297.41 2856.51 1380 -1823.2063 -2208.7778 385.5715 301.99 2779.72 1381 -1820.0589 -2210.4114 390.3526 305.73 2713.10 1382 -1821.2164 -2210.3401 389.1236 304.77 2640.42 1383 -1823.3298 -2209.4351 386.1054 302.41 2603.14 1384 -1821.0961 -2209.1429 388.0469 303.93 2611.08 1385 -1823.0185 -2210.5922 387.5737 303.56 2564.86 1386 -1822.9864 -2214.0517 391.0654 306.29 2526.33 1387 -1826.6098 -2218.7776 392.1678 307.15 2434.04 1388 -1827.8046 -2223.2718 395.4672 309.74 2365.38 1389 -1827.1747 -2226.0293 398.8546 312.39 2314.17 1390 -1826.6231 -2226.0621 399.4390 312.85 2285.08 1391 -1829.0806 -2223.3710 394.2905 308.82 2269.51 1392 -1827.7781 -2219.0271 391.2489 306.43 2316.07 1393 -1824.9267 -2214.5313 389.6046 305.15 2365.92 1394 -1823.0920 -2211.0975 388.0055 303.89 2391.67 1395 -1821.0183 -2209.3001 388.2818 304.11 2400.94 1396 -1821.4801 -2208.9866 387.5065 303.50 2369.13 1397 -1824.4701 -2209.5505 385.0804 301.60 2312.63 1398 -1826.1850 -2210.3035 384.1184 300.85 2266.13 1399 -1817.9764 -2210.5997 392.6234 307.51 2284.62 1400 -1819.0095 -2209.6937 390.6842 305.99 2211.03 1401 -1818.4269 -2207.2735 388.8466 304.55 2200.14 1402 -1816.3724 -2203.8677 387.4953 303.49 2208.11 1403 -1812.2517 -2200.4718 388.2201 304.06 2229.47 1404 -1809.5621 -2198.1103 388.5482 304.32 2225.79 1405 -1808.3162 -2197.3870 389.0708 304.73 2202.92 1406 -1808.1381 -2198.2249 390.0868 305.52 2166.48 1407 -1811.0539 -2199.9307 388.8769 304.58 2111.48 1408 -1805.3460 -2201.5984 396.2524 310.35 2140.96 1409 -1805.4596 -2202.3031 396.8435 310.82 2121.81 1410 -1805.3990 -2201.4158 396.0168 310.17 2153.98 1411 -1802.6716 -2198.9766 396.3050 310.39 2229.03 1412 -1804.9696 -2195.4370 390.4674 305.82 2273.13 1413 -1802.5661 -2191.7092 389.1431 304.79 2366.78 1414 -1800.6966 -2188.7575 388.0609 303.94 2421.07 1415 -1801.4148 -2187.1889 385.7742 302.15 2430.63 1416 -1803.6272 -2187.1708 383.5435 300.40 2408.80 1417 -1806.0846 -2188.4606 382.3760 299.48 2363.99 1418 -1805.1905 -2190.5658 385.3753 301.83 2324.15 1419 -1804.9839 -2192.9254 387.9416 303.84 2255.28 1420 -1804.7403 -2195.1567 390.4164 305.78 2182.41 1421 -1803.6275 -2197.1890 393.5616 308.25 2108.36 1422 -1805.1428 -2198.9769 393.8341 308.46 2001.82 1423 -1803.3032 -2200.2773 396.9741 310.92 1917.73 1424 -1804.5045 -2200.5845 396.0800 310.22 1792.72 1425 -1807.1898 -2199.3415 392.1517 307.14 1669.27 1426 -1804.9297 -2196.3289 391.3992 306.55 1591.17 1427 -1808.6469 -2191.6023 382.9555 299.94 1458.82 1428 -1808.9306 -2185.7978 376.8671 295.17 1379.13 1429 -1810.9189 -2180.0450 369.1260 289.11 1273.69 1430 -1812.7887 -2175.7798 362.9911 284.30 1163.07 1431 -1815.7323 -2174.3851 358.6527 280.90 1018.23 1432 -1815.0989 -2176.6707 361.5718 283.19 867.72 1433 -1815.2779 -2182.4207 367.1427 287.55 667.13 1434 -1817.4126 -2190.3161 372.9035 292.07 439.99 1435 -1815.1936 -2198.4025 383.2090 300.14 259.03 1436 -1814.7011 -2204.6871 389.9861 305.45 82.90 1437 -1812.1076 -2207.6562 395.5486 309.80 -19.79 1438 -1812.9823 -2206.7931 393.8108 308.44 -95.98 1439 -1817.0440 -2202.6433 385.5993 302.01 -129.12 1440 -1810.9420 -2196.7348 385.7928 302.16 -43.84 1441 -1815.8262 -2190.6493 374.8232 293.57 -61.47 1442 -1817.4920 -2185.9540 368.4620 288.59 -26.16 1443 -1815.6308 -2183.7112 368.0803 288.29 -7.51 1444 -1816.8292 -2184.1407 367.3114 287.69 -62.15 1445 -1816.8737 -2186.8079 369.9341 289.74 -134.16 1446 -1815.5501 -2190.8546 375.3044 293.95 -225.27 1447 -1814.0745 -2195.1661 381.0916 298.48 -327.48 1448 -1813.7551 -2198.6025 384.8474 301.42 -425.41 1449 -1814.9762 -2200.2115 385.2353 301.72 -498.25 1450 -1818.6049 -2199.4865 380.8816 298.31 -537.60 1451 -1818.6906 -2196.6116 377.9210 296.00 -495.78 1452 -1819.6425 -2192.3246 372.6821 291.89 -435.00 1453 -1818.4554 -2187.7118 369.2564 289.21 -334.54 1454 -1817.5220 -2183.8551 366.3331 286.92 -245.40 1455 -1817.0257 -2181.4454 364.4197 285.42 -178.17 1456 -1815.2941 -2180.5440 365.2499 286.07 -128.26 1457 -1816.6412 -2180.5704 363.9292 285.04 -127.66 1458 -1817.0869 -2180.7322 363.6453 284.81 -121.42 1459 -1811.5692 -2180.4782 368.9090 288.94 -82.25 1460 -1814.3552 -2179.5203 365.1651 286.00 -128.66 1461 -1812.1484 -2178.1040 365.9556 286.62 -117.08 1462 -1812.5130 -2176.8417 364.3287 285.35 -161.04 1463 -1813.5173 -2176.2687 362.7514 284.11 -224.86 1464 -1815.9606 -2176.5898 360.6292 282.45 -323.10 1465 -1815.3422 -2177.4924 362.1501 283.64 -413.64 1466 -1814.8563 -2178.2333 363.3771 284.60 -521.11 1467 -1814.8568 -2177.9793 363.1225 284.41 -617.55 1468 -1812.1129 -2176.3149 364.2020 285.25 -664.89 1469 -1808.7492 -2173.4570 364.7078 285.65 -685.95 1470 -1808.0479 -2170.2501 362.2023 283.68 -702.32 1471 -1810.3683 -2167.9778 357.6095 280.09 -719.21 1472 -1814.0883 -2167.8769 353.7886 277.09 -743.09 1473 -1813.8111 -2170.6361 356.8250 279.47 -756.56 1474 -1811.2932 -2176.0788 364.7856 285.71 -796.28 1475 -1809.6144 -2183.1360 373.5216 292.55 -868.93 1476 -1806.3744 -2190.1731 383.7987 300.60 -927.48 1477 -1808.4958 -2195.4610 386.9652 303.08 -1006.62 1478 -1808.8926 -2197.7236 388.8310 304.54 -1008.95 1479 -1809.9566 -2196.5885 386.6319 302.82 -970.99 1480 -1809.2586 -2192.4464 383.1878 300.12 -870.83 1481 -1809.5983 -2186.3078 376.7095 295.05 -752.49 1482 -1810.9584 -2179.6784 368.7200 288.79 -626.63 1483 -1810.5532 -2174.2573 363.7041 284.86 -500.15 1484 -1811.8347 -2171.2492 359.4145 281.50 -428.38 1485 -1811.2730 -2170.9856 359.7126 281.73 -381.16 1486 -1809.2283 -2172.9796 363.7513 284.90 -367.10 1487 -1809.1650 -2176.2999 367.1349 287.55 -393.93 1488 -1810.0278 -2180.0406 370.0128 289.80 -428.44 1489 -1812.4346 -2183.6228 371.1882 290.72 -471.11 1490 -1813.2209 -2186.8535 373.6326 292.64 -495.03 1491 -1811.8173 -2189.7942 377.9769 296.04 -508.94 1492 -1812.0693 -2192.4546 380.3853 297.93 -540.35 1493 -1808.9647 -2194.7173 385.7527 302.13 -533.80 1494 -1808.6674 -2196.3755 387.7081 303.66 -546.60 1495 -1808.4165 -2197.2631 388.8467 304.55 -534.02 1496 -1810.0953 -2197.4203 387.3250 303.36 -522.16 1497 -1811.6125 -2197.0045 385.3921 301.85 -492.89 1498 -1811.4607 -2196.2286 384.7679 301.36 -444.92 1499 -1808.4912 -2195.2756 386.7844 302.94 -376.36 1500 -1806.2132 -2194.2992 388.0860 303.96 -317.82 Average Values for the Last 250 Out of 1500 Dynamics Steps Simulation Time 3.0000 Picosecond Total Energy -1822.2371 Kcal/mole (+/- 12.0390) Potential Energy -2199.9644 Kcal/mole (+/- 15.1672) Kinetic Energy 377.7273 Kcal/mole (+/- 13.6517) Temperature 295.84 Kelvin (+/- 10.69) Pressure 916.00 Atmosphere (+/- 1092.37) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1500 Dynamics Steps Current Time 3.0000 Picosecond Current Potential -2194.2992 Kcal/mole Current Kinetic 388.0860 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 6 Coordinate File anion.006 MD Step E Total E Potential E Kinetic Temp Pres 1501 -1805.4305 -2193.5494 388.1188 303.98 -264.94 1502 -1802.9864 -2193.3985 390.4121 305.78 -197.13 1503 -1802.4740 -2194.0295 391.5554 306.67 -155.23 1504 -1801.6707 -2195.2282 393.5575 308.24 -109.07 1505 -1800.1215 -2196.4710 396.3496 310.43 -57.03 1506 -1803.4624 -2197.1157 393.6533 308.32 -31.57 1507 -1808.4154 -2196.7591 388.3437 304.16 17.46 1508 -1809.0777 -2195.4356 386.3579 302.60 119.08 1509 -1811.1512 -2193.4414 382.2902 299.42 206.09 1510 -1811.0045 -2191.3232 380.3187 297.87 315.98 1511 -1808.5576 -2189.7080 381.1504 298.53 425.76 1512 -1807.0878 -2188.9749 381.8871 299.10 507.29 1513 -1808.5833 -2189.2329 380.6497 298.13 558.16 1514 -1806.5969 -2190.4585 383.8616 300.65 630.92 1515 -1805.3388 -2192.4577 387.1189 303.20 673.35 1516 -1805.2754 -2194.9124 389.6369 305.17 698.32 1517 -1806.0558 -2197.6230 391.5672 306.68 707.46 1518 -1806.0466 -2200.5103 394.4637 308.95 708.21 1519 -1809.4371 -2203.4576 394.0206 308.61 666.99 1520 -1811.2358 -2206.3219 395.0860 309.44 642.56 1521 -1810.7768 -2209.0778 398.3010 311.96 631.94 1522 -1809.0048 -2211.7710 402.7661 315.45 632.96 1523 -1806.4617 -2214.3384 407.8767 319.46 648.52 1524 -1809.2229 -2216.3098 407.0869 318.84 640.88 1525 -1805.6174 -2216.8885 411.2711 322.12 721.09 1526 -1807.2337 -2215.1849 407.9512 319.52 771.37 1527 -1806.9627 -2210.7633 403.8006 316.27 887.42 1528 -1805.6963 -2204.1531 398.4568 312.08 1027.95 1529 -1805.5468 -2196.7184 391.1716 306.37 1162.57 1530 -1806.7441 -2190.3682 383.6241 300.46 1271.64 1531 -1806.1536 -2186.9272 380.7735 298.23 1352.26 1532 -1804.1002 -2187.3233 383.2231 300.15 1377.05 1533 -1804.7813 -2191.1071 386.3258 302.58 1324.03 1534 -1803.0638 -2196.6525 393.5887 308.27 1268.77 1535 -1804.0766 -2201.8713 397.7947 311.56 1189.10 1536 -1804.3556 -2205.0470 400.6914 313.83 1154.93 1537 -1802.2703 -2205.5456 403.2753 315.85 1174.31 1538 -1801.5758 -2203.7116 402.1358 314.96 1207.93 1539 -1804.0132 -2200.5421 396.5289 310.57 1241.27 1540 -1801.1049 -2197.2911 396.1862 310.30 1321.01 1541 -1803.7411 -2194.8298 391.0887 306.31 1326.51 1542 -1806.0811 -2193.6140 387.5329 303.52 1334.72 1543 -1806.5544 -2193.7595 387.2050 303.27 1335.94 1544 -1805.7034 -2194.9892 389.2857 304.90 1325.34 1545 -1805.7717 -2196.8500 391.0783 306.30 1295.39 1546 -1807.9792 -2199.1003 391.1212 306.33 1249.34 1547 -1809.2994 -2201.9716 392.6722 307.55 1209.57 1548 -1808.9327 -2205.9327 397.0000 310.94 1163.36 1549 -1807.1518 -2211.0933 403.9415 316.38 1102.69 1550 -1810.0329 -2216.7693 406.7364 318.56 992.75 1551 -1807.1038 -2221.6327 414.5288 324.67 948.22 1552 -1810.3135 -2224.2222 413.9087 324.18 870.58 1553 -1809.8674 -2223.4997 413.6322 323.97 894.10 1554 -1811.0585 -2219.3359 408.2774 319.77 952.41 1555 -1816.5772 -2212.3806 395.8034 310.00 1040.61 1556 -1816.9596 -2204.1195 387.1599 303.23 1213.26 1557 -1817.9842 -2196.2856 378.3014 296.29 1363.56 1558 -1819.4686 -2190.4874 371.0188 290.59 1482.49 1559 -1817.5640 -2187.7934 370.2294 289.97 1573.42 1560 -1816.7033 -2188.3688 371.6655 291.10 1582.24 1561 -1814.2679 -2191.6416 377.3737 295.57 1547.05 1562 -1814.4428 -2196.6959 382.2531 299.39 1441.25 1563 -1816.3968 -2202.6063 386.2095 302.49 1301.72 1564 -1811.1174 -2208.6938 397.5764 311.39 1204.47 1565 -1813.2279 -2214.3543 401.1264 314.17 1028.91 1566 -1810.3921 -2219.0074 408.6153 320.04 933.81 1567 -1809.5992 -2222.3779 412.7787 323.30 839.12 1568 -1813.8681 -2224.2917 410.4236 321.45 758.78 1569 -1814.9846 -2224.9152 409.9306 321.07 762.15 1570 -1811.7930 -2224.4120 412.6190 323.17 821.17 1571 -1808.2560 -2222.5849 414.3289 324.51 901.69 1572 -1808.9900 -2219.2572 410.2672 321.33 986.44 1573 -1808.4601 -2214.9100 406.4500 318.34 1123.43 1574 -1806.0660 -2210.5946 404.5286 316.84 1278.86 1575 -1807.6848 -2207.3625 399.6777 313.04 1388.58 1576 -1808.5215 -2205.9144 397.3929 311.25 1491.32 1577 -1806.8137 -2206.2841 399.4705 312.87 1575.55 1578 -1805.5821 -2207.7638 402.1816 315.00 1618.13 1579 -1810.2966 -2209.2949 398.9983 312.50 1604.21 1580 -1811.3019 -2210.1837 398.8818 312.41 1631.00 1581 -1811.3337 -2210.3620 399.0283 312.53 1644.66 1582 -1812.9719 -2210.0702 397.0984 311.02 1631.90 1583 -1813.9714 -2209.5690 395.5976 309.84 1611.88 1584 -1810.0214 -2208.9200 398.8987 312.43 1604.24 1585 -1809.9654 -2208.0376 398.0722 311.78 1531.68 1586 -1809.6990 -2207.1151 397.4160 311.26 1456.57 1587 -1812.4521 -2206.6304 394.1783 308.73 1339.11 1588 -1813.9150 -2206.9865 393.0715 307.86 1222.47 1589 -1813.0219 -2208.2929 395.2709 309.58 1104.85 1590 -1813.2416 -2210.2283 396.9867 310.93 970.47 1591 -1811.7816 -2212.1525 400.3710 313.58 868.33 1592 -1814.6747 -2213.3691 398.6944 312.27 761.14 1593 -1817.2601 -2213.6137 396.3536 310.43 710.73 1594 -1816.0486 -2213.3196 397.2710 311.15 717.56 1595 -1813.5694 -2213.0364 399.4670 312.87 735.72 1596 -1812.8741 -2212.8523 399.9783 313.27 743.12 1597 -1811.9329 -2212.4300 400.4971 313.68 764.80 1598 -1813.6658 -2211.4681 397.8023 311.57 773.45 1599 -1817.1516 -2210.2449 393.0933 307.88 780.38 1600 -1819.2484 -2209.7298 390.4814 305.83 786.86 1601 -1815.3480 -2210.9604 395.6124 309.85 793.75 1602 -1814.2635 -2214.1811 399.9176 313.22 712.79 1603 -1814.6776 -2218.5319 403.8543 316.31 596.13 1604 -1815.3087 -2222.4913 407.1827 318.91 471.97 1605 -1814.9740 -2224.5949 409.6209 320.82 370.02 1606 -1816.2535 -2224.1802 407.9267 319.50 282.80 1607 -1815.9214 -2221.7625 405.8410 317.86 243.35 1608 -1815.5534 -2218.7194 403.1660 315.77 213.57 1609 -1815.2185 -2216.5609 401.3424 314.34 179.34 1610 -1816.0523 -2216.2360 400.1837 313.43 117.11 1611 -1816.6114 -2217.7286 401.1172 314.16 36.29 1612 -1816.6908 -2220.0858 403.3950 315.95 -59.43 1613 -1819.8948 -2221.8153 401.9204 314.79 -180.31 1614 -1817.9813 -2221.6085 403.6272 316.13 -236.64 1615 -1820.6932 -2218.8631 398.1699 311.86 -314.13 1616 -1817.3672 -2214.0728 396.7056 310.71 -296.69 1617 -1816.1333 -2208.5885 392.4552 307.38 -290.49 1618 -1815.5480 -2204.1024 388.5544 304.32 -275.41 1619 -1818.3267 -2202.0371 383.7104 300.53 -297.07 1620 -1817.4051 -2202.9994 385.5943 302.01 -309.69 1621 -1817.3366 -2206.4706 389.1340 304.78 -369.55 1622 -1815.2542 -2210.9685 395.7142 309.93 -426.28 1623 -1813.9450 -2214.6143 400.6694 313.81 -487.06 1624 -1815.7941 -2215.7539 399.9598 313.26 -534.52 1625 -1817.1865 -2213.7130 396.5265 310.57 -519.89 1626 -1816.1293 -2209.0429 392.9136 307.74 -446.22 1627 -1816.6978 -2203.1066 386.4088 302.64 -367.74 1628 -1816.8536 -2197.5613 380.7077 298.18 -278.96 1629 -1816.0219 -2193.7199 377.6980 295.82 -204.04 1630 -1814.4020 -2192.0714 377.6694 295.80 -158.37 1631 -1812.0052 -2192.1403 380.1351 297.73 -140.41 1632 -1813.3812 -2192.6935 379.3123 297.09 -170.05 1633 -1815.1858 -2192.4328 377.2470 295.47 -190.14 1634 -1812.7961 -2190.7476 377.9516 296.02 -170.08 1635 -1812.8441 -2187.8881 375.0440 293.74 -173.92 1636 -1812.3107 -2184.8988 372.5881 291.82 -162.73 1637 -1809.1072 -2183.0984 373.9912 292.92 -143.75 1638 -1810.8137 -2183.3168 372.5031 291.75 -182.18 1639 -1810.0231 -2185.6916 375.6685 294.23 -194.62 1640 -1810.8378 -2189.6695 378.8317 296.71 -230.90 1641 -1806.9468 -2194.0925 387.1458 303.22 -219.12 1642 -1805.7783 -2197.5339 391.7556 306.83 -219.24 1643 -1807.2902 -2198.7542 391.4640 306.60 -190.49 1644 -1805.6742 -2197.4747 391.8005 306.87 -91.12 1645 -1807.7000 -2194.4803 386.7803 302.93 -5.03 1646 -1808.2646 -2191.4396 383.1750 300.11 103.00 1647 -1805.9553 -2190.2063 384.2511 300.95 195.64 1648 -1807.7946 -2191.8200 384.0253 300.78 201.05 1649 -1808.6822 -2196.0057 387.3236 303.36 181.75 1650 -1811.0862 -2201.2185 390.1322 305.56 122.55 1651 -1810.0361 -2205.2321 395.1960 309.53 99.14 1652 -1809.4836 -2206.1277 396.6442 310.66 93.05 1653 -1813.6513 -2203.0652 389.4139 305.00 104.46 1654 -1814.2625 -2196.8796 382.6171 299.67 199.73 1655 -1818.6336 -2189.5470 370.9134 290.51 268.57 1656 -1820.7389 -2183.4130 362.6742 284.05 349.19 1657 -1818.1261 -2180.2049 362.0788 283.59 412.74 1658 -1818.0503 -2180.3617 362.3114 283.77 394.05 1659 -1819.4458 -2183.1580 363.7122 284.87 339.38 1660 -1823.5849 -2187.2947 363.7098 284.87 254.55 1661 -1822.4681 -2191.5854 369.1173 289.10 217.14 1662 -1825.2840 -2195.3353 370.0513 289.83 141.63 1663 -1828.0548 -2198.3594 370.3046 290.03 92.41 1664 -1827.3364 -2200.9120 373.5756 292.59 76.29 1665 -1824.9504 -2203.1247 378.1743 296.19 68.12 1666 -1825.4224 -2204.7819 379.3596 297.12 49.61 1667 -1825.2982 -2205.5734 380.2751 297.84 70.01 1668 -1825.0237 -2205.3003 380.2766 297.84 118.28 1669 -1822.5509 -2203.8492 381.2983 298.64 212.98 1670 -1821.6282 -2201.1184 379.4901 297.22 320.81 1671 -1819.7411 -2197.0653 377.3243 295.53 473.25 1672 -1823.9536 -2191.8195 367.8659 288.12 607.49 1673 -1822.4494 -2186.0260 363.5766 284.76 818.37 1674 -1820.2903 -2180.5540 360.2637 282.17 1001.97 1675 -1819.4282 -2176.2214 356.7932 279.45 1139.33 1676 -1819.5628 -2173.7403 354.1774 277.40 1219.90 1677 -1818.8396 -2173.6077 354.7681 277.86 1244.76 1678 -1819.1712 -2175.9597 356.7884 279.44 1193.49 1679 -1820.7074 -2180.5048 359.7975 281.80 1082.45 1680 -1815.8581 -2186.5350 370.6769 290.32 981.75 1681 -1813.1205 -2192.8418 379.7213 297.41 822.00 1682 -1808.4978 -2197.8128 389.3150 304.92 690.09 1683 -1805.2252 -2200.0397 394.8145 309.23 571.45 1684 -1806.5490 -2198.7800 392.2310 307.20 472.25 1685 -1808.3437 -2194.5774 386.2337 302.51 432.97 1686 -1805.1804 -2189.0408 383.8603 300.65 456.36 1687 -1805.9105 -2183.7970 377.8865 295.97 437.24 1688 -1805.7497 -2179.9018 374.1521 293.04 432.71 1689 -1806.6223 -2177.5562 370.9339 290.52 411.91 1690 -1805.3626 -2176.4093 371.0468 290.61 412.64 1691 -1805.2101 -2176.0353 370.8252 290.44 408.85 1692 -1807.2804 -2176.1533 368.8729 288.91 408.50 1693 -1805.4489 -2176.6011 371.1522 290.69 456.98 1694 -1804.6536 -2177.0344 372.3808 291.66 493.93 1695 -1802.2178 -2176.9988 374.7810 293.54 554.38 1696 -1803.3571 -2176.3422 372.9851 292.13 586.74 1697 -1802.7085 -2175.5084 372.7999 291.98 636.72 1698 -1800.4673 -2175.3275 374.8603 293.60 666.99 1699 -1798.8406 -2176.3966 377.5560 295.71 650.60 1700 -1802.3443 -2178.7269 376.3826 294.79 561.16 1701 -1799.5230 -2181.8339 382.3109 299.43 504.21 1702 -1800.3014 -2184.8999 384.5985 301.23 379.60 1703 -1802.2039 -2187.0553 384.8514 301.42 260.08 1704 -1798.5136 -2187.9423 389.4287 305.01 193.84 1705 -1798.7818 -2187.5966 388.8148 304.53 90.81 1706 -1802.8962 -2186.4652 383.5690 300.42 -12.74 1707 -1804.7205 -2185.4047 380.6843 298.16 -82.14 1708 -1804.8555 -2185.0877 380.2322 297.81 -154.49 1709 -1806.9383 -2185.6174 378.6791 296.59 -254.63 1710 -1807.3868 -2186.7361 379.3494 297.11 -339.45 1711 -1804.4281 -2188.1429 383.7148 300.53 -405.14 1712 -1805.0128 -2189.5905 384.5777 301.21 -502.83 1713 -1806.7389 -2191.0326 384.2937 300.99 -586.76 1714 -1807.1844 -2192.5970 385.4126 301.86 -651.01 1715 -1807.3123 -2194.2228 386.9106 303.04 -711.79 1716 -1807.6945 -2195.5257 387.8312 303.76 -765.83 1717 -1806.9463 -2196.0383 389.0920 304.75 -795.29 1718 -1806.3767 -2195.5604 389.1837 304.82 -811.46 1719 -1801.7323 -2194.3885 392.6562 307.54 -783.58 1720 -1799.7157 -2193.1724 393.4567 308.16 -785.40 1721 -1804.6761 -2192.6972 388.0212 303.91 -836.33 1722 -1805.9401 -2193.7465 387.8063 303.74 -856.27 1723 -1803.3642 -2196.6021 393.2379 307.99 -887.03 1724 -1804.3152 -2200.6225 396.3073 310.40 -971.23 1725 -1806.1446 -2204.4222 398.2777 311.94 -1041.61 1726 -1807.5320 -2206.3957 398.8637 312.40 -1074.51 1727 -1808.0829 -2205.2798 397.1969 311.09 -1052.98 1728 -1809.8330 -2200.7925 390.9596 306.21 -987.41 1729 -1816.4456 -2193.9269 377.4812 295.65 -907.80 1730 -1815.8655 -2186.7194 370.8540 290.46 -740.62 1731 -1815.9448 -2181.1416 365.1968 286.03 -612.89 1732 -1819.6403 -2178.5881 358.9478 281.14 -537.16 1733 -1817.9166 -2179.7738 361.8572 283.41 -452.06 1734 -1818.3703 -2184.5587 366.1884 286.81 -445.55 1735 -1818.4741 -2191.9785 373.5044 292.54 -464.60 1736 -1820.6048 -2200.5509 379.9461 297.58 -517.52 1737 -1818.3062 -2208.4956 390.1894 305.60 -528.05 1738 -1818.7987 -2214.1099 395.3112 309.62 -547.04 1739 -1815.9306 -2216.1334 400.2028 313.45 -482.69 1740 -1814.2329 -2214.2944 400.0616 313.34 -380.12 1741 -1813.0937 -2209.3734 396.2797 310.37 -223.82 1742 -1811.4456 -2203.0427 391.5972 306.71 -28.19 1743 -1808.9289 -2197.1899 388.2609 304.09 179.83 1744 -1807.7170 -2193.2164 385.4994 301.93 363.81 1745 -1806.7658 -2191.6405 384.8746 301.44 529.94 1746 -1804.8343 -2192.0090 387.1747 303.24 685.03 1747 -1805.2204 -2193.2106 387.9902 303.88 810.93 1748 -1806.2716 -2194.2175 387.9459 303.85 937.38 1749 -1805.8269 -2194.6567 388.8298 304.54 1070.52 1750 -1806.6688 -2194.6769 388.0081 303.90 1172.37 Average Values for the Last 250 Out of 1750 Dynamics Steps Simulation Time 3.5000 Picosecond Total Energy -1811.0095 Kcal/mole (+/- 6.2080) Potential Energy -2199.2379 Kcal/mole (+/- 12.7082) Kinetic Energy 388.2284 Kcal/mole (+/- 12.8923) Temperature 304.07 Kelvin (+/- 10.10) Pressure 411.11 Atmosphere (+/- 684.73) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 1750 Dynamics Steps Current Time 3.5000 Picosecond Current Potential -2194.6769 Kcal/mole Current Kinetic 388.0081 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 7 Coordinate File anion.007 MD Step E Total E Potential E Kinetic Temp Pres 1751 -1802.9923 -2194.6261 391.6338 306.74 1284.73 1752 -1807.2154 -2194.7195 387.5041 303.50 1295.32 1753 -1804.9503 -2195.1028 390.1524 305.58 1353.68 1754 -1802.7581 -2195.8066 393.0484 307.84 1362.86 1755 -1799.4377 -2196.6056 397.1680 311.07 1364.91 1756 -1802.6236 -2197.2008 394.5772 309.04 1310.88 1757 -1803.6004 -2197.3847 393.7844 308.42 1299.07 1758 -1804.2670 -2197.0956 392.8285 307.67 1284.88 1759 -1804.2052 -2196.3633 392.1581 307.15 1278.65 1760 -1804.0709 -2195.3987 391.3279 306.50 1271.29 1761 -1803.0257 -2194.5250 391.4993 306.63 1264.96 1762 -1801.8595 -2194.0854 392.2259 307.20 1243.26 1763 -1802.2714 -2194.4257 392.1543 307.14 1190.51 1764 -1802.0150 -2195.8937 393.8787 308.49 1123.02 1765 -1799.0085 -2198.6369 399.6284 313.00 1044.86 1766 -1801.5854 -2202.3569 400.7715 313.89 894.80 1767 -1800.1603 -2206.5630 406.4027 318.30 783.37 1768 -1802.0552 -2210.9513 408.8962 320.26 635.03 1769 -1800.5285 -2215.2895 414.7610 324.85 528.83 1770 -1798.3383 -2219.1122 420.7739 329.56 424.08 1771 -1796.8759 -2221.3790 424.5030 332.48 333.65 1772 -1799.2245 -2221.0499 421.8254 330.38 257.32 1773 -1798.7246 -2217.8687 419.1441 328.28 261.20 1774 -1800.5429 -2212.4008 411.8580 322.58 277.07 1775 -1798.7767 -2205.7723 406.9956 318.77 351.60 1776 -1800.6405 -2199.3600 398.7195 312.29 395.05 1777 -1800.5952 -2194.7693 394.1741 308.73 449.81 1778 -1803.2785 -2193.4526 390.1741 305.59 438.04 1779 -1805.5381 -2196.1618 390.6236 305.94 382.88 1780 -1806.9276 -2202.4286 395.5010 309.76 279.09 1781 -1809.8696 -2210.5010 400.6314 313.78 132.26 1782 -1811.2098 -2218.0759 406.8661 318.67 9.01 1783 -1812.9055 -2223.3524 410.4469 321.47 -88.31 1784 -1814.5410 -2225.5854 411.0444 321.94 -138.51 1785 -1812.1940 -2225.0772 412.8832 323.38 -119.02 1786 -1813.7478 -2222.5315 408.7837 320.17 -107.96 1787 -1812.8527 -2218.6663 405.8136 317.84 -40.02 1788 -1813.1483 -2213.9413 400.7929 313.91 29.82 1789 -1810.5197 -2208.5275 398.0077 311.73 140.49 1790 -1811.8918 -2202.4806 390.5888 305.92 226.30 1791 -1813.6325 -2196.1740 382.5415 299.61 334.02 1792 -1813.4341 -2190.3708 376.9367 295.22 456.86 1793 -1813.5229 -2185.8814 372.3585 291.64 558.12 1794 -1813.6456 -2183.3226 369.6770 289.54 637.41 1795 -1815.5099 -2182.9840 367.4741 287.81 675.20 1796 -1816.7650 -2184.8676 368.1026 288.31 691.64 1797 -1817.2246 -2188.7695 371.5448 291.00 678.48 1798 -1814.8679 -2194.2268 379.3589 297.12 650.15 1799 -1815.4702 -2200.3075 384.8374 301.41 566.03 1800 -1817.6859 -2205.4995 387.8135 303.74 476.16 1801 -1816.6609 -2208.1549 391.4940 306.63 436.25 1802 -1816.7125 -2207.1197 390.4072 305.78 420.08 1803 -1816.0141 -2202.4694 386.4552 302.68 463.61 1804 -1817.4637 -2195.6336 378.1699 296.19 521.39 1805 -1816.4618 -2188.7082 372.2464 291.55 606.96 1806 -1817.3268 -2183.4978 366.1709 286.79 645.21 1807 -1818.9015 -2181.1279 362.2264 283.70 644.56 1808 -1815.6545 -2181.9356 366.2811 286.88 634.35 1809 -1815.0480 -2185.3480 370.3000 290.03 549.47 1810 -1812.5892 -2190.0739 377.4847 295.65 469.34 1811 -1814.1421 -2194.6001 380.4580 297.98 361.36 1812 -1815.7469 -2197.7378 381.9909 299.18 295.54 1813 -1819.9150 -2199.1739 379.2589 297.04 245.55 1814 -1820.4994 -2199.3607 378.8613 296.73 255.17 1815 -1821.7340 -2198.9762 377.2422 295.46 258.26 1816 -1819.9502 -2198.4178 378.4676 296.42 288.70 1817 -1817.3495 -2197.6341 380.2845 297.85 318.55 1818 -1817.4489 -2196.2306 378.7817 296.67 340.55 1819 -1815.7877 -2193.9922 378.2045 296.22 406.32 1820 -1811.7500 -2191.2178 379.4678 297.21 502.00 1821 -1811.0074 -2188.7072 377.6999 295.82 575.18 1822 -1812.0760 -2187.6353 375.5593 294.15 637.83 1823 -1813.8069 -2188.9846 375.1778 293.85 673.75 1824 -1812.8860 -2192.8459 379.9599 297.59 694.85 1825 -1816.6244 -2198.2727 381.6483 298.92 646.11 1826 -1822.3377 -2203.9089 381.5712 298.85 590.17 1827 -1823.2498 -2208.8076 385.5578 301.98 578.08 1828 -1818.7218 -2212.4163 393.6945 308.35 594.76 1829 -1818.8084 -2214.2837 395.4752 309.74 570.49 1830 -1817.0281 -2214.3064 397.2782 311.16 592.03 1831 -1818.4962 -2212.9401 394.4439 308.94 594.95 1832 -1817.0948 -2211.0191 393.9243 308.53 633.25 1833 -1818.6762 -2209.2226 390.5465 305.88 632.58 1834 -1817.1924 -2207.5477 390.3553 305.73 658.39 1835 -1817.7488 -2205.2923 387.5434 303.53 659.43 1836 -1817.4810 -2201.7993 384.3183 301.01 684.33 1837 -1817.7576 -2197.2925 379.5349 297.26 709.24 1838 -1817.7687 -2192.8903 375.1216 293.80 729.88 1839 -1819.6563 -2189.9419 370.2855 290.02 711.87 1840 -1822.3194 -2189.3922 367.0728 287.50 662.93 1841 -1820.0733 -2191.5229 371.4497 290.93 621.04 1842 -1815.8869 -2195.9032 380.0164 297.64 554.32 1843 -1812.6374 -2201.5512 388.9138 304.61 468.36 1844 -1815.6263 -2207.3395 391.7132 306.80 353.86 1845 -1818.2566 -2212.4200 394.1634 308.72 289.07 1846 -1819.3020 -2216.3621 397.0600 310.99 264.31 1847 -1821.9799 -2218.8941 396.9142 310.87 252.69 1848 -1819.6520 -2220.0059 400.3539 313.57 309.32 1849 -1822.0595 -2220.0121 397.9526 311.68 336.08 1850 -1822.5159 -2219.6047 397.0887 311.01 403.23 1851 -1822.3363 -2219.6796 397.3433 311.21 463.23 1852 -1818.4774 -2220.8047 402.3273 315.11 530.44 1853 -1820.2206 -2222.8677 402.6471 315.36 525.91 1854 -1819.2578 -2225.1410 405.8831 317.90 550.57 1855 -1821.6442 -2226.6227 404.9785 317.19 548.07 1856 -1823.0939 -2226.3962 403.3023 315.87 585.27 1857 -1824.5933 -2224.0652 399.4719 312.87 647.97 1858 -1822.7075 -2219.8071 397.0996 311.02 760.65 1859 -1822.7024 -2214.2231 391.5207 306.65 862.38 1860 -1823.9208 -2208.2724 384.3516 301.03 961.08 1861 -1822.2349 -2203.1478 380.9128 298.34 1066.89 1862 -1820.6171 -2199.8629 379.2459 297.03 1132.52 1863 -1823.8708 -2198.9651 375.0944 293.78 1131.79 1864 -1827.3014 -2200.4417 373.1403 292.25 1120.10 1865 -1828.0558 -2203.6093 375.5535 294.14 1112.31 1866 -1829.3864 -2207.0939 377.7075 295.83 1093.60 1867 -1828.5591 -2209.2261 380.6670 298.15 1116.50 1868 -1831.4613 -2208.6730 377.2117 295.44 1147.18 1869 -1830.2366 -2205.0691 374.8326 293.58 1266.50 1870 -1827.4190 -2199.2015 371.7825 291.19 1413.07 1871 -1825.5149 -2192.7694 367.2545 287.64 1551.20 1872 -1824.4188 -2188.0552 363.6364 284.81 1652.43 1873 -1823.3635 -2187.1390 363.7755 284.92 1683.15 1874 -1822.9349 -2190.9674 368.0324 288.25 1615.05 1875 -1827.1430 -2198.7660 371.6230 291.06 1428.21 1876 -1825.1047 -2208.2272 383.1225 300.07 1248.07 1877 -1827.7390 -2216.4475 388.7085 304.44 1007.14 1878 -1830.5789 -2221.0031 390.4242 305.79 825.36 1879 -1827.0952 -2221.2884 394.1933 308.74 756.62 1880 -1824.0994 -2218.2168 394.1174 308.68 725.89 1881 -1826.9799 -2213.5754 386.5955 302.79 701.03 1882 -1829.3375 -2209.5005 380.1630 297.75 713.33 1883 -1828.5661 -2207.5806 379.0145 296.85 725.82 1884 -1827.9332 -2208.2860 380.3528 297.90 691.27 1885 -1826.7629 -2211.1149 384.3520 301.03 630.84 1886 -1829.5516 -2215.1046 385.5530 301.97 525.55 1887 -1831.3022 -2219.3883 388.0861 303.96 441.25 1888 -1832.5412 -2223.4631 390.9219 306.18 366.69 1889 -1833.2760 -2227.0020 393.7259 308.37 310.08 1890 -1837.1868 -2229.7591 392.5723 307.47 248.98 1891 -1832.5378 -2231.6196 399.0818 312.57 282.03 1892 -1828.6618 -2232.4367 403.7749 316.25 304.18 1893 -1829.9590 -2231.9117 401.9527 314.82 323.94 1894 -1828.9647 -2229.9614 400.9967 314.07 414.30 1895 -1827.4031 -2226.6195 399.2164 312.67 537.43 1896 -1828.4775 -2221.9605 393.4831 308.18 673.96 1897 -1829.1469 -2216.3344 387.1876 303.25 845.92 1898 -1829.7074 -2210.3597 380.6523 298.13 1022.56 1899 -1829.0267 -2204.8451 375.8184 294.35 1190.49 1900 -1826.5521 -2200.6809 374.1289 293.03 1326.29 1901 -1828.0430 -2198.5417 370.4987 290.18 1370.97 1902 -1826.2026 -2198.6343 372.4317 291.70 1391.05 1903 -1826.2501 -2200.4619 374.2118 293.09 1333.51 1904 -1828.1101 -2203.0427 374.9326 293.66 1240.62 1905 -1823.0412 -2205.4751 382.4339 299.53 1197.42 1906 -1821.2055 -2207.0276 385.8221 302.18 1118.71 1907 -1822.5080 -2207.3249 384.8169 301.40 1054.10 1908 -1821.2353 -2206.7956 385.5602 301.98 1043.43 1909 -1826.5035 -2206.3160 379.8126 297.48 990.15 1910 -1828.3193 -2206.7826 378.4633 296.42 982.76 1911 -1830.8448 -2208.6390 377.7942 295.90 943.84 1912 -1830.4928 -2211.7140 381.2213 298.58 909.87 1913 -1827.9090 -2215.4956 387.5866 303.57 863.27 1914 -1827.3236 -2219.2215 391.8979 306.94 781.95 1915 -1829.5545 -2222.0413 392.4868 307.40 685.62 1916 -1830.2689 -2223.2134 392.9446 307.76 620.20 1917 -1827.5362 -2222.1634 394.6271 309.08 595.06 1918 -1826.0880 -2218.6013 392.5133 307.42 582.83 1919 -1826.9633 -2212.9888 386.0255 302.34 603.47 1920 -1827.6108 -2206.7981 379.1873 296.99 672.81 1921 -1827.8987 -2202.0038 374.1051 293.01 760.27 1922 -1825.1787 -2200.2561 375.0774 293.77 857.14 1923 -1825.1586 -2202.1631 377.0045 295.28 894.77 1924 -1824.1213 -2207.0396 382.9183 299.91 917.70 1925 -1822.7027 -2213.0005 390.2978 305.69 924.24 1926 -1826.3494 -2217.4554 391.1060 306.32 909.03 1927 -1826.7261 -2218.3490 391.6229 306.73 980.38 1928 -1826.4722 -2215.0611 388.5889 304.35 1098.03 1929 -1823.2542 -2208.3491 385.0950 301.61 1279.46 1930 -1824.5084 -2199.9593 375.4509 294.06 1441.34 1931 -1825.1833 -2192.2974 367.1141 287.53 1615.66 1932 -1822.6737 -2187.7068 365.0330 285.90 1769.59 1933 -1823.1719 -2187.6282 364.4563 285.45 1825.45 1934 -1823.4644 -2192.1413 368.6769 288.76 1817.56 1935 -1823.8989 -2199.9322 376.0333 294.52 1741.36 1936 -1824.7935 -2208.8995 384.1060 300.84 1620.36 1937 -1826.0135 -2217.1247 391.1112 306.33 1482.10 1938 -1827.1758 -2223.3710 396.1952 310.31 1346.99 1939 -1825.0480 -2227.0806 402.0326 314.88 1249.79 1940 -1826.6027 -2228.2538 401.6511 314.58 1139.02 1941 -1827.2212 -2227.4775 400.2562 313.49 1078.67 1942 -1826.7438 -2225.7457 399.0019 312.51 1047.50 1943 -1823.4869 -2223.8520 400.3650 313.57 1052.20 1944 -1821.5900 -2221.9968 400.4068 313.61 1057.50 1945 -1823.6216 -2219.8961 396.2746 310.37 1070.11 1946 -1822.4905 -2217.2056 394.7151 309.15 1159.37 1947 -1822.5855 -2213.5427 390.9573 306.21 1274.29 1948 -1822.0734 -2208.5407 386.4674 302.69 1447.51 1949 -1824.2502 -2202.1778 377.9277 296.00 1646.73 1950 -1824.8762 -2195.2506 370.3744 290.08 1896.17 1951 -1825.9849 -2189.3244 363.3395 284.58 2133.22 1952 -1828.3613 -2186.1941 357.8327 280.26 2318.22 1953 -1829.0909 -2187.1127 358.0218 280.41 2439.93 1954 -1827.1335 -2192.1408 365.0073 285.88 2482.49 1955 -1826.5831 -2200.0406 373.4575 292.50 2426.15 1956 -1827.6939 -2208.7527 381.0588 298.45 2313.56 1957 -1829.1969 -2216.2036 387.0068 303.11 2188.29 1958 -1829.4338 -2220.9565 391.5227 306.65 2083.96 1959 -1832.6706 -2222.5225 389.8520 305.34 1977.16 1960 -1830.5280 -2221.3584 390.8303 306.11 1945.49 1961 -1827.4178 -2218.3934 390.9755 306.22 1920.97 1962 -1828.4642 -2214.5737 386.1096 302.41 1881.16 1963 -1825.6931 -2210.9312 385.2381 301.73 1893.95 1964 -1823.3932 -2208.2920 384.8988 301.46 1889.15 1965 -1824.5308 -2207.1130 382.5821 299.65 1853.39 1966 -1824.4652 -2207.5491 383.0839 300.04 1822.12 1967 -1825.0038 -2209.3699 384.3661 301.04 1763.29 1968 -1825.9155 -2211.9796 386.0641 302.37 1689.54 1969 -1823.9857 -2214.6997 390.7140 306.02 1632.55 1970 -1827.2943 -2216.9986 389.7043 305.22 1532.85 1971 -1829.4769 -2218.7488 389.2719 304.89 1470.35 1972 -1823.9875 -2220.2145 396.2269 310.33 1466.19 1973 -1824.2275 -2221.4580 397.2305 311.12 1401.78 1974 -1823.6701 -2222.3147 398.6445 312.23 1377.28 1975 -1824.1404 -2222.6417 398.5013 312.11 1362.40 1976 -1820.8333 -2222.3203 401.4870 314.45 1403.61 1977 -1823.6362 -2221.2476 397.6114 311.42 1415.73 1978 -1822.8857 -2219.4694 396.5836 310.61 1499.90 1979 -1818.1396 -2217.1417 399.0021 312.51 1617.43 1980 -1820.5912 -2214.2782 393.6870 308.34 1681.49 1981 -1825.7174 -2211.0687 385.3514 301.82 1757.40 1982 -1823.0128 -2207.9799 384.9671 301.51 1893.15 1983 -1820.4454 -2205.3001 384.8547 301.43 1987.48 1984 -1818.2256 -2203.1065 384.8809 301.45 2065.40 1985 -1819.3353 -2201.4102 382.0749 299.25 2105.34 1986 -1817.9806 -2200.2706 382.2900 299.42 2156.15 1987 -1816.1921 -2199.7596 383.5675 300.42 2178.68 1988 -1817.1960 -2199.8685 382.6725 299.72 2158.18 1989 -1819.2565 -2200.5570 381.3005 298.64 2124.55 1990 -1819.7118 -2201.7457 382.0338 299.22 2099.24 1991 -1818.8315 -2203.2527 384.4213 301.09 2080.47 1992 -1819.5992 -2204.7898 385.1906 301.69 2056.38 1993 -1821.6241 -2206.0250 384.4009 301.07 2045.31 1994 -1824.0721 -2206.6129 382.5408 299.61 2050.54 1995 -1824.3565 -2206.2223 381.8658 299.09 2085.02 1996 -1822.8771 -2204.6410 381.7639 299.01 2135.07 1997 -1826.7972 -2201.9411 375.1439 293.82 2148.31 1998 -1827.0394 -2198.7720 371.7326 291.15 2205.71 1999 -1827.1736 -2196.0157 368.8421 288.88 2235.48 2000 -1826.0049 -2194.2969 368.2920 288.45 2251.39 Average Values for the Last 250 Out of 2000 Dynamics Steps Simulation Time 4.0000 Picosecond Total Energy -1820.1352 Kcal/mole (+/- 8.5017) Potential Energy -2206.9641 Kcal/mole (+/- 11.9253) Kinetic Energy 386.8289 Kcal/mole (+/- 12.1588) Temperature 302.97 Kelvin (+/- 9.52) Pressure 1014.67 Atmosphere (+/- 617.79) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2000 Dynamics Steps Current Time 4.0000 Picosecond Current Potential -2194.2969 Kcal/mole Current Kinetic 368.2920 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 8 Coordinate File anion.008 MD Step E Total E Potential E Kinetic Temp Pres 2001 -1828.4283 -2193.7630 365.3347 286.14 2213.83 2002 -1829.0231 -2194.2318 365.2087 286.04 2183.02 2003 -1830.2557 -2195.4118 365.1561 286.00 2125.47 2004 -1831.3223 -2196.9927 365.6704 286.40 2059.23 2005 -1830.3108 -2198.7093 368.3986 288.54 1997.89 2006 -1829.2487 -2200.2989 371.0502 290.61 1924.35 2007 -1829.7645 -2201.5753 371.8107 291.21 1839.06 2008 -1829.5160 -2202.5430 373.0271 292.16 1767.47 2009 -1829.1710 -2203.3004 374.1294 293.03 1698.13 2010 -1828.6710 -2203.9209 375.2499 293.90 1636.95 2011 -1829.6383 -2204.4681 374.8298 293.57 1575.95 2012 -1830.8859 -2205.0688 374.1829 293.07 1529.99 2013 -1829.9977 -2205.9132 375.9155 294.42 1507.59 2014 -1829.1584 -2207.0631 377.9047 295.98 1479.02 2015 -1828.8350 -2208.3682 379.5332 297.26 1447.59 2016 -1829.7858 -2209.6242 379.8384 297.50 1408.67 2017 -1829.8201 -2210.7726 380.9525 298.37 1377.11 2018 -1827.4410 -2211.8616 384.4206 301.09 1349.47 2019 -1826.0705 -2212.8057 386.7353 302.90 1295.52 2020 -1826.0786 -2213.4166 387.3379 303.37 1232.06 2021 -1825.7789 -2213.6084 387.8295 303.76 1180.71 2022 -1826.5241 -2213.3867 386.8626 303.00 1130.32 2023 -1828.6971 -2212.7595 384.0624 300.81 1083.99 2024 -1829.2471 -2211.7153 382.4682 299.56 1064.22 2025 -1830.8684 -2210.2347 379.3663 297.13 1038.70 2026 -1830.8921 -2208.5138 377.6217 295.76 1033.19 2027 -1830.2698 -2207.0888 376.8190 295.13 1023.82 2028 -1829.0869 -2206.6391 377.5523 295.71 1004.06 2029 -1832.4263 -2207.6405 375.2142 293.88 931.05 2030 -1831.8434 -2210.2055 378.3621 296.34 881.23 2031 -1836.8691 -2214.0540 377.1849 295.42 761.19 2032 -1831.1822 -2218.6160 387.4338 303.45 731.62 2033 -1834.1545 -2223.0322 388.8777 304.58 609.05 2034 -1839.4137 -2226.1469 386.7331 302.90 526.58 2035 -1837.5407 -2227.3880 389.8473 305.34 537.93 2036 -1843.0356 -2226.7192 383.6835 300.51 509.48 2037 -1844.9688 -2224.7800 379.8112 297.48 565.04 2038 -1843.0669 -2222.5906 379.5237 297.25 653.72 2039 -1843.3332 -2220.8119 377.4787 295.65 722.78 2040 -1842.7837 -2219.6893 376.9056 295.20 808.62 2041 -1842.5893 -2219.1427 376.5533 294.92 890.14 2042 -1843.9821 -2218.9012 374.9192 293.64 960.80 2043 -1845.0935 -2218.7528 373.6593 292.66 1033.08 2044 -1846.6537 -2218.6796 372.0260 291.38 1086.56 2045 -1847.2764 -2218.8968 371.6205 291.06 1124.14 2046 -1846.4395 -2219.7371 373.2976 292.37 1137.26 2047 -1844.7760 -2221.3617 376.5857 294.95 1118.26 2048 -1846.8199 -2223.5796 376.7597 295.09 1044.26 2049 -1849.4584 -2225.9714 376.5130 294.89 963.95 2050 -1849.6727 -2228.0765 378.4038 296.37 898.27 2051 -1852.0436 -2229.3998 377.3561 295.55 815.98 2052 -1851.8033 -2229.6644 377.8611 295.95 779.11 2053 -1850.5133 -2229.0914 378.5781 296.51 763.67 2054 -1850.5275 -2228.4176 377.8901 295.97 752.22 2055 -1849.1047 -2228.7641 379.6594 297.36 755.37 2056 -1848.6812 -2231.0764 382.3952 299.50 726.83 2057 -1850.0879 -2235.5462 385.4583 301.90 659.12 2058 -1849.9241 -2241.4507 391.5267 306.65 582.21 2059 -1849.4972 -2247.3643 397.8671 311.62 489.94 2060 -1845.4369 -2251.6235 406.1865 318.13 433.32 2061 -1848.5188 -2252.8750 404.3562 316.70 346.21 2062 -1850.2834 -2250.6117 400.3283 313.55 340.06 2063 -1853.7595 -2245.3470 391.5875 306.70 363.40 2064 -1852.8459 -2238.3018 385.4559 301.90 458.31 2065 -1856.7136 -2230.9586 374.2450 293.12 521.43 2066 -1855.1511 -2224.8840 369.7329 289.58 637.97 2067 -1854.1369 -2221.1656 367.0286 287.46 718.19 2068 -1851.0323 -2220.2352 369.2028 289.17 796.62 2069 -1846.8582 -2221.8318 374.9736 293.69 860.78 2070 -1848.5967 -2225.0531 376.4563 294.85 873.51 2071 -1849.2562 -2228.7523 379.4961 297.23 916.46 2072 -1846.6645 -2231.9992 385.3347 301.80 988.03 2073 -1843.5180 -2234.1854 390.6674 305.98 1063.39 2074 -1846.0752 -2235.1125 389.0372 304.70 1102.95 2075 -1845.9957 -2235.0728 389.0770 304.73 1178.53 2076 -1849.5388 -2234.6013 385.0625 301.59 1207.53 2077 -1848.5912 -2234.3297 385.7385 302.12 1264.39 2078 -1850.2163 -2234.8586 384.6422 301.26 1264.02 2079 -1852.7770 -2236.5757 383.7987 300.60 1239.57 2080 -1851.9467 -2239.6115 387.6647 303.63 1213.44 2081 -1848.5397 -2243.5570 395.0173 309.39 1170.06 2082 -1846.1520 -2247.3452 401.1932 314.22 1104.25 2083 -1846.7298 -2249.6089 402.8791 315.54 1038.82 2084 -1847.7739 -2249.3589 401.5850 314.53 1017.07 2085 -1852.0703 -2246.4103 394.3399 308.86 1016.38 2086 -1854.2497 -2241.4100 387.1602 303.23 1077.47 2087 -1853.7970 -2235.4294 381.6323 298.90 1167.77 2088 -1855.6510 -2229.5340 373.8830 292.83 1232.63 2089 -1856.0661 -2224.7623 368.6963 288.77 1297.79 2090 -1857.6836 -2221.9041 364.2204 285.27 1316.23 2091 -1858.8714 -2221.2674 362.3960 283.84 1303.85 2092 -1855.1625 -2222.5105 367.3480 287.71 1294.15 2093 -1856.8021 -2224.6169 367.8148 288.08 1218.50 2094 -1856.6726 -2226.4653 369.7927 289.63 1183.99 2095 -1857.1971 -2227.5585 370.3614 290.07 1158.01 2096 -1854.1858 -2228.2171 374.0314 292.95 1172.94 2097 -1853.3743 -2229.3259 375.9516 294.45 1155.15 2098 -1850.4797 -2231.6837 381.2041 298.57 1137.57 2099 -1849.6865 -2235.3794 385.6929 302.08 1068.04 2100 -1848.1795 -2239.5868 391.4072 306.56 992.36 2101 -1845.4993 -2243.0420 397.5426 311.36 922.02 2102 -1845.4207 -2244.5336 399.1128 312.59 845.74 2103 -1847.8123 -2243.3310 395.5188 309.78 792.22 2104 -1849.4591 -2239.3722 389.9131 305.39 788.43 2105 -1852.2342 -2233.1205 380.8863 298.32 804.89 2106 -1856.3245 -2225.4818 369.1572 289.13 837.07 2107 -1855.3324 -2217.6899 362.3574 283.81 913.69 2108 -1851.0169 -2210.8516 359.8348 281.83 979.16 2109 -1849.2076 -2205.7904 356.5828 279.28 982.76 2110 -1851.0373 -2203.2031 352.1658 275.82 925.03 2111 -1848.2055 -2203.6239 355.4185 278.37 860.31 2112 -1848.8513 -2207.0430 358.1917 280.54 701.87 2113 -1849.3126 -2212.8149 363.5024 284.70 522.70 2114 -1848.4498 -2219.9165 371.4667 290.94 340.56 2115 -1848.8952 -2227.0367 378.1415 296.17 158.55 2116 -1846.1973 -2232.8047 386.6073 302.80 43.80 2117 -1846.0942 -2236.0576 389.9634 305.43 -41.83 2118 -1843.4555 -2236.0869 392.6315 307.52 -30.66 2119 -1844.3957 -2232.8500 388.4543 304.25 8.68 2120 -1845.9525 -2226.9308 380.9783 298.39 105.80 2121 -1846.8510 -2219.4275 372.5765 291.81 234.95 2122 -1845.0757 -2211.6634 366.5877 287.12 379.02 2123 -1843.7604 -2204.9193 361.1589 282.87 483.88 2124 -1841.9945 -2200.2933 358.2988 280.63 549.86 2125 -1838.9599 -2198.4769 359.5170 281.58 572.34 2126 -1837.9740 -2199.5356 361.5616 283.18 529.79 2127 -1838.5060 -2202.9015 364.3955 285.40 454.15 2128 -1837.2237 -2207.5856 370.3619 290.08 387.54 2129 -1836.2953 -2212.4684 376.1731 294.63 322.20 2130 -1838.1320 -2216.5868 378.4549 296.41 264.35 2131 -1834.7209 -2219.3583 384.6374 301.26 286.31 2132 -1831.8351 -2220.4034 388.5682 304.33 316.44 2133 -1831.9488 -2219.4513 387.5025 303.50 359.84 2134 -1830.4541 -2216.7305 386.2764 302.54 454.78 2135 -1826.0989 -2212.9124 386.8135 302.96 584.09 2136 -1828.8838 -2208.7382 379.8543 297.51 664.64 2137 -1828.3453 -2205.0016 376.6563 295.01 799.48 2138 -1829.1153 -2202.2122 373.0969 292.22 909.94 2139 -1828.1887 -2200.4634 372.2748 291.57 1032.70 2140 -1828.7805 -2199.5257 370.7453 290.38 1133.37 2141 -1824.9728 -2199.0529 374.0801 292.99 1264.62 2142 -1823.3351 -2198.6390 375.3039 293.95 1356.67 2143 -1823.6956 -2197.8510 374.1554 293.05 1435.02 2144 -1824.3371 -2196.3501 372.0130 291.37 1510.75 2145 -1823.2431 -2193.8886 370.6455 290.30 1593.49 2146 -1825.6507 -2190.4128 364.7620 285.69 1641.18 2147 -1828.5387 -2186.4516 357.9129 280.32 1689.38 2148 -1830.5692 -2183.1628 352.5936 276.16 1720.31 2149 -1834.0330 -2181.7972 347.7642 272.38 1695.97 2150 -1832.9530 -2183.1179 350.1649 274.26 1657.98 2151 -1829.8792 -2186.9448 357.0655 279.66 1570.66 2152 -1828.1458 -2192.1873 364.0415 285.12 1438.92 2153 -1826.5005 -2197.4530 370.9525 290.54 1308.68 2154 -1826.5826 -2201.6368 375.0542 293.75 1184.79 2155 -1823.3073 -2204.1773 380.8700 298.31 1122.35 2156 -1821.7925 -2205.0491 383.2566 300.17 1070.36 2157 -1821.2478 -2204.6456 383.3977 300.29 1048.43 2158 -1822.9468 -2203.6346 380.6878 298.16 1033.21 2159 -1823.5030 -2202.5908 379.0878 296.91 1043.63 2160 -1823.7976 -2201.7297 377.9320 296.00 1057.94 2161 -1824.2907 -2200.9560 376.6653 295.01 1077.93 2162 -1823.8769 -2200.1883 376.3114 294.74 1116.96 2163 -1819.9400 -2199.5662 379.6263 297.33 1191.28 2164 -1822.3733 -2199.3802 377.0068 295.28 1220.36 2165 -1821.6720 -2200.0721 378.4001 296.37 1302.34 2166 -1824.9825 -2201.9207 376.9382 295.23 1345.44 2167 -1822.7923 -2204.7386 381.9463 299.15 1439.86 2168 -1823.7024 -2207.9414 384.2390 300.94 1489.82 2169 -1825.5012 -2210.7792 385.2781 301.76 1544.56 2170 -1823.3816 -2212.7909 389.4093 304.99 1627.88 2171 -1824.1192 -2213.6512 389.5321 305.09 1670.10 2172 -1826.4559 -2213.1390 386.6831 302.86 1706.04 2173 -1827.9152 -2211.3295 383.4143 300.30 1747.17 2174 -1827.0253 -2208.6049 381.5795 298.86 1791.03 2175 -1827.4918 -2205.6135 378.1217 296.15 1798.64 2176 -1826.1611 -2203.2067 377.0456 295.31 1796.29 2177 -1828.4754 -2202.0786 373.6032 292.61 1724.30 2178 -1831.7890 -2202.4419 370.6530 290.30 1622.78 2179 -1834.2880 -2203.8866 369.5986 289.48 1506.37 2180 -1832.8296 -2205.5180 372.6884 291.90 1412.83 2181 -1832.4505 -2206.4224 373.9719 292.90 1319.68 2182 -1833.6316 -2206.2336 372.6020 291.83 1259.52 2183 -1832.2781 -2205.3926 373.1145 292.23 1266.76 2184 -1834.5094 -2204.7261 370.2167 289.96 1277.60 2185 -1836.2458 -2205.1232 368.8774 288.91 1331.77 2186 -1834.0146 -2207.2921 373.2775 292.36 1426.16 2187 -1834.0412 -2211.3224 377.2812 295.49 1496.50 2188 -1830.8946 -2216.5047 385.6101 302.02 1602.69 2189 -1833.6410 -2221.5141 387.8731 303.79 1668.21 2190 -1835.7214 -2224.9171 389.1957 304.83 1777.84 2191 -1834.7437 -2225.9208 391.1771 306.38 1924.66 2192 -1829.8554 -2224.3674 394.5120 308.99 2099.84 2193 -1831.4637 -2220.5755 389.1118 304.76 2219.14 2194 -1830.9819 -2215.4509 384.4689 301.12 2371.37 2195 -1828.6647 -2210.2015 381.5368 298.83 2509.79 2196 -1830.9591 -2205.8886 374.9295 293.65 2579.96 2197 -1832.1524 -2203.3759 371.2235 290.75 2637.72 2198 -1832.7727 -2203.0736 370.3008 290.03 2651.44 2199 -1839.8806 -2204.6997 364.8190 285.73 2574.25 2200 -1839.9623 -2207.4581 367.4958 287.83 2536.76 2201 -1842.5243 -2210.2950 367.7707 288.05 2434.57 2202 -1840.7873 -2212.3140 371.5267 290.99 2368.51 2203 -1842.4479 -2213.2719 370.8240 290.44 2265.96 2204 -1846.2540 -2213.4734 367.2193 287.61 2167.92 2205 -1846.5808 -2213.5861 367.0053 287.45 2104.24 2206 -1846.1544 -2214.1083 367.9539 288.19 2027.79 2207 -1845.8398 -2215.1871 369.3472 289.28 1941.32 2208 -1847.5505 -2216.7662 369.2157 289.18 1835.03 2209 -1848.6598 -2218.6961 370.0363 289.82 1735.70 2210 -1846.9000 -2220.7375 373.8375 292.80 1652.15 2211 -1849.5617 -2222.5301 372.9684 292.12 1531.05 2212 -1851.5550 -2223.9019 372.3469 291.63 1443.25 2213 -1851.9583 -2225.0982 373.1399 292.25 1379.22 2214 -1855.9594 -2226.4989 370.5395 290.21 1297.75 2215 -1857.5431 -2228.4052 370.8621 290.47 1257.27 2216 -1859.8045 -2230.7485 370.9441 290.53 1212.15 2217 -1859.6099 -2232.9001 373.2902 292.37 1204.10 2218 -1855.6823 -2233.8852 378.2028 296.22 1244.49 2219 -1863.0844 -2232.7177 369.6332 289.50 1237.54 2220 -1860.8253 -2229.3506 368.5253 288.64 1390.96 2221 -1858.7131 -2224.6350 365.9219 286.60 1538.03 2222 -1856.1129 -2219.7776 363.6648 284.83 1696.60 2223 -1856.0995 -2215.8995 359.8000 281.80 1819.32 2224 -1857.9794 -2213.5654 355.5859 278.50 1909.24 2225 -1860.6131 -2212.7167 352.1035 275.77 1968.17 2226 -1859.5383 -2212.9332 353.3949 276.79 2025.62 2227 -1858.3576 -2213.6592 355.3016 278.28 2042.88 2228 -1859.4376 -2214.3957 354.9581 278.01 2021.98 2229 -1858.7380 -2214.9946 356.2567 279.03 2005.00 2230 -1856.8439 -2215.6962 358.8523 281.06 1972.49 2231 -1855.8596 -2216.9213 361.0617 282.79 1909.36 2232 -1859.1023 -2219.0467 359.9444 281.92 1796.97 2233 -1858.7007 -2222.2328 363.5321 284.73 1701.66 2234 -1858.1293 -2226.2078 368.0785 288.29 1573.21 2235 -1855.6374 -2230.2221 374.5846 293.38 1448.72 2236 -1855.2978 -2233.4033 378.1055 296.14 1308.51 2237 -1857.5396 -2235.0581 377.5185 295.68 1178.65 2238 -1851.1153 -2234.8958 383.7806 300.59 1148.38 2239 -1850.1260 -2232.6838 382.5577 299.63 1080.58 2240 -1850.2290 -2228.4444 378.2154 296.23 1068.56 2241 -1850.9071 -2222.9741 372.0671 291.41 1096.65 2242 -1847.1600 -2217.7060 370.5459 290.22 1183.09 2243 -1845.0830 -2213.9373 368.8544 288.89 1242.73 2244 -1844.9602 -2212.1513 367.1910 287.59 1281.29 2245 -1842.9411 -2211.8422 368.9011 288.93 1324.63 2246 -1843.0460 -2211.8457 368.7997 288.85 1340.50 2247 -1842.7874 -2211.1293 368.3419 288.49 1374.00 2248 -1842.1462 -2209.4427 367.2965 287.67 1417.97 2249 -1843.0619 -2207.3550 364.2931 285.32 1452.16 2250 -1841.6367 -2205.9389 364.3022 285.33 1501.55 Average Values for the Last 250 Out of 2250 Dynamics Steps Simulation Time 4.5000 Picosecond Total Energy -1841.1121 Kcal/mole (+/- 11.3849) Potential Energy -2216.9959 Kcal/mole (+/- 14.2222) Kinetic Energy 375.8838 Kcal/mole (+/- 10.7361) Temperature 294.40 Kelvin (+/- 8.41) Pressure 1225.54 Atmosphere (+/- 545.21) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2250 Dynamics Steps Current Time 4.5000 Picosecond Current Potential -2205.9389 Kcal/mole Current Kinetic 364.3022 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 9 Coordinate File anion.009 MD Step E Total E Potential E Kinetic Temp Pres 2251 -1839.9009 -2206.1475 366.2466 286.85 1528.61 2252 -1836.2587 -2208.3903 372.1316 291.46 1548.57 2253 -1837.9701 -2212.4095 374.4394 293.27 1505.68 2254 -1838.2153 -2217.3743 379.1590 296.97 1482.00 2255 -1834.5874 -2222.0433 387.4559 303.46 1481.40 2256 -1832.6777 -2224.8065 392.1288 307.12 1476.23 2257 -1835.0411 -2224.3648 389.3236 304.93 1492.87 2258 -1835.7866 -2220.6823 384.8957 301.46 1591.67 2259 -1833.7526 -2215.0651 381.3126 298.65 1745.67 2260 -1833.5409 -2209.4693 375.9284 294.44 1891.15 2261 -1833.2029 -2205.7737 372.5708 291.81 2030.49 2262 -1833.4326 -2204.9653 371.5327 290.99 2131.98 2263 -1829.2732 -2206.6945 377.4213 295.60 2231.15 2264 -1828.8111 -2209.4121 380.6011 298.09 2266.24 2265 -1831.3014 -2211.2067 379.9053 297.55 2293.72 2266 -1834.3409 -2210.9292 376.5883 294.95 2339.70 2267 -1836.6321 -2208.6286 371.9965 291.36 2401.78 2268 -1836.8817 -2205.4301 368.5484 288.65 2468.43 2269 -1832.6308 -2203.0276 370.3968 290.10 2530.17 2270 -1833.3602 -2202.9001 369.5399 289.43 2492.05 2271 -1835.5296 -2205.7909 370.2613 290.00 2407.95 2272 -1838.5946 -2211.3695 372.7749 291.97 2276.32 2273 -1837.5215 -2218.2397 380.7182 298.19 2153.99 2274 -1840.5676 -2224.5172 383.9496 300.72 1996.16 2275 -1839.8332 -2228.6930 388.8598 304.56 1918.53 2276 -1841.1470 -2230.3611 389.2141 304.84 1863.10 2277 -1839.7816 -2230.1086 390.3270 305.71 1880.06 2278 -1838.0495 -2229.1434 391.0940 306.31 1918.14 2279 -1842.4401 -2228.5594 386.1194 302.42 1918.68 2280 -1839.9882 -2229.0310 389.0428 304.71 1979.16 2281 -1840.9920 -2230.4946 389.5026 305.07 1974.56 2282 -1842.0607 -2232.2561 390.1954 305.61 1969.63 2283 -1839.5509 -2233.4998 393.9489 308.55 1987.09 2284 -1839.5929 -2233.5281 393.9352 308.54 1980.15 2285 -1837.1739 -2232.2601 395.0862 309.44 2009.49 2286 -1834.2618 -2230.3862 396.1244 310.25 2037.43 2287 -1833.1641 -2228.8746 395.7105 309.93 2043.27 2288 -1836.2908 -2228.4034 392.1126 307.11 2011.30 2289 -1840.3738 -2229.0236 388.6498 304.40 1975.33 2290 -1841.4272 -2230.1863 388.7591 304.48 1963.22 2291 -1840.9383 -2230.9720 390.0336 305.48 1963.76 2292 -1841.0885 -2230.5163 389.4278 305.01 1979.69 2293 -1838.8866 -2228.5814 389.6948 305.22 2047.16 2294 -1841.8566 -2225.7383 383.8817 300.66 2095.44 2295 -1841.6895 -2223.2271 381.5376 298.83 2189.67 2296 -1842.7943 -2222.1845 379.3902 297.15 2243.67 2297 -1841.6518 -2222.9153 381.2635 298.61 2284.67 2298 -1841.0483 -2224.6272 383.5790 300.43 2282.50 2299 -1844.7484 -2225.6823 380.9338 298.36 2239.15 2300 -1844.4043 -2224.5381 380.1338 297.73 2249.17 2301 -1844.3386 -2220.4917 376.1531 294.61 2262.09 2302 -1848.5144 -2214.0555 365.5410 286.30 2261.83 2303 -1847.1859 -2207.0952 359.9094 281.89 2308.24 2304 -1845.1982 -2201.8760 356.6778 279.36 2299.25 2305 -1847.3565 -2200.2308 352.8743 276.38 2192.35 2306 -1846.2470 -2203.0919 356.8450 279.49 2044.37 2307 -1846.6550 -2210.1569 363.5019 284.70 1799.11 2308 -1841.5765 -2219.9350 378.3585 296.34 1546.12 2309 -1842.5412 -2230.2359 387.6948 303.65 1212.18 2310 -1843.3115 -2238.7388 395.4273 309.71 923.98 2311 -1839.4557 -2244.1074 404.6516 316.93 718.15 2312 -1841.0522 -2245.9452 404.8930 317.12 519.74 2313 -1839.1219 -2244.6599 405.5380 317.63 434.31 2314 -1840.5961 -2241.1385 400.5424 313.71 372.86 2315 -1841.1624 -2236.4280 395.2655 309.58 380.13 2316 -1842.6179 -2231.5637 388.9458 304.63 411.52 2317 -1842.0980 -2227.2989 385.2009 301.70 478.80 2318 -1842.6152 -2223.9079 381.2927 298.64 539.89 2319 -1840.5939 -2221.2423 380.6484 298.13 627.79 2320 -1841.1709 -2218.8565 377.6857 295.81 697.99 2321 -1843.1781 -2216.4016 373.2235 292.32 782.37 2322 -1843.4045 -2214.0462 370.6417 290.29 898.58 2323 -1848.2219 -2212.4188 364.1969 285.25 982.43 2324 -1849.0619 -2212.3661 363.3042 284.55 1103.75 2325 -1844.6570 -2214.3232 369.6662 289.53 1228.98 2326 -1844.4445 -2217.7284 373.2839 292.36 1286.73 2327 -1844.8172 -2221.2436 376.4265 294.83 1348.13 2328 -1844.4985 -2223.4983 378.9998 296.84 1423.18 2329 -1845.7996 -2223.6773 377.8777 295.96 1499.29 2330 -1847.5133 -2222.0225 374.5092 293.32 1590.80 2331 -1845.1876 -2219.8098 374.6223 293.41 1709.49 2332 -1844.8551 -2218.5888 373.7338 292.72 1775.78 2333 -1843.7833 -2219.4474 375.6641 294.23 1815.37 2334 -1844.4163 -2222.4388 378.0224 296.08 1796.52 2335 -1845.9251 -2226.4508 380.5257 298.04 1747.33 2336 -1847.5888 -2229.7621 382.1733 299.33 1694.89 2337 -1845.5217 -2230.8800 385.3583 301.82 1690.41 2338 -1850.2968 -2229.1440 378.8471 296.72 1660.67 2339 -1849.8720 -2225.0957 375.2238 293.88 1731.51 2340 -1847.9830 -2219.9581 371.9752 291.34 1818.68 2341 -1842.8058 -2214.8830 372.0772 291.42 1935.07 2342 -1844.7843 -2210.6007 365.8164 286.52 1990.49 2343 -1846.4084 -2207.5542 361.1458 282.86 2067.13 2344 -1842.7004 -2205.8829 363.1825 284.45 2167.83 2345 -1846.2142 -2205.3247 359.1104 281.26 2186.38 2346 -1845.6377 -2205.6834 360.0457 282.00 2246.76 2347 -1843.5680 -2206.9491 363.3811 284.61 2289.32 2348 -1843.8318 -2208.9811 365.1493 285.99 2296.44 2349 -1841.8756 -2211.5112 369.6357 289.51 2318.02 2350 -1837.9250 -2214.1689 376.2439 294.68 2342.20 2351 -1838.9811 -2216.5089 377.5278 295.69 2325.01 2352 -1839.5855 -2218.2129 378.6275 296.55 2331.48 2353 -1839.4955 -2219.0175 379.5220 297.25 2343.02 2354 -1836.7370 -2218.4884 381.7514 299.00 2375.46 2355 -1836.4627 -2216.1948 379.7321 297.41 2391.72 2356 -1832.7364 -2212.1547 379.4184 297.17 2455.63 2357 -1833.8432 -2206.9418 373.0985 292.22 2483.29 2358 -1832.8240 -2201.6728 368.8488 288.89 2541.27 2359 -1834.1184 -2197.5818 363.4634 284.67 2556.88 2360 -1833.1632 -2195.6672 362.5040 283.92 2565.02 2361 -1833.7476 -2196.4313 362.6838 284.06 2515.35 2362 -1837.5498 -2199.8083 362.2585 283.73 2408.63 2363 -1837.9413 -2205.2601 367.3188 287.69 2303.42 2364 -1837.9484 -2211.8064 373.8580 292.81 2168.12 2365 -1836.4621 -2218.1242 381.6621 298.93 2039.83 2366 -1833.2947 -2222.9928 389.6981 305.22 1933.96 2367 -1836.0413 -2225.5990 389.5578 305.11 1808.42 2368 -1835.6295 -2225.8740 390.2445 305.65 1760.34 2369 -1830.7461 -2224.3919 393.6458 308.31 1759.96 2370 -1838.2315 -2221.7569 383.5254 300.39 1675.25 2371 -1839.5070 -2218.7306 379.2235 297.02 1689.19 2372 -1836.6638 -2215.8834 379.2196 297.01 1706.24 2373 -1836.1557 -2213.2626 377.1069 295.36 1685.58 2374 -1835.4208 -2210.7131 375.2923 293.94 1672.45 2375 -1837.4599 -2208.0966 370.6367 290.29 1640.03 2376 -1834.8185 -2205.4779 370.6593 290.31 1653.39 2377 -1835.2137 -2203.0818 367.8682 288.12 1629.50 2378 -1832.3187 -2201.3782 369.0595 289.06 1635.01 2379 -1835.0314 -2200.9733 365.9419 286.61 1577.88 2380 -1834.4689 -2202.4240 367.9551 288.19 1543.53 2381 -1833.6025 -2205.8744 372.2719 291.57 1476.67 2382 -1835.2478 -2210.7060 375.4582 294.07 1375.91 2383 -1836.0533 -2215.7728 379.7195 297.40 1291.61 2384 -1835.2956 -2219.7999 384.5043 301.15 1237.68 2385 -1834.4876 -2221.6580 387.1704 303.24 1221.11 2386 -1835.2092 -2220.6586 385.4494 301.89 1249.69 2387 -1837.4591 -2216.8371 379.3780 297.14 1331.50 2388 -1835.3514 -2211.0512 375.6998 294.26 1497.03 2389 -1834.2993 -2204.6159 370.3166 290.04 1665.66 2390 -1833.2053 -2199.0488 365.8435 286.54 1838.02 2391 -1835.2329 -2195.7226 360.4898 282.34 1959.87 2392 -1834.4532 -2195.5528 361.0996 282.82 2062.10 2393 -1835.0670 -2198.6792 363.6122 284.79 2083.05 2394 -1834.7593 -2204.4367 369.6774 289.54 2057.47 2395 -1832.7189 -2211.5878 378.8689 296.74 1996.98 2396 -1831.7572 -2218.5231 386.7659 302.92 1901.51 2397 -1829.4603 -2223.6395 394.1792 308.73 1826.34 2398 -1829.6320 -2225.8610 396.2290 310.33 1761.87 2399 -1831.7516 -2225.0457 393.2941 308.04 1740.66 2400 -1829.3469 -2222.1710 392.8240 307.67 1801.80 2401 -1830.1595 -2218.8206 388.6611 304.41 1847.93 2402 -1831.3607 -2216.7529 385.3923 301.85 1901.05 2403 -1829.5238 -2217.3129 387.7891 303.72 1950.60 2404 -1826.3434 -2220.6510 394.3076 308.83 1963.72 2405 -1820.8760 -2225.4638 404.5878 316.88 1966.87 2406 -1821.6066 -2229.5912 407.9846 319.54 1926.66 2407 -1818.3858 -2231.3825 412.9967 323.47 1970.57 2408 -1818.2785 -2230.6601 412.3816 322.99 2018.70 2409 -1823.1019 -2228.4067 405.3048 317.44 2070.52 2410 -1825.3057 -2226.1050 400.7993 313.91 2163.59 2411 -1824.1636 -2224.7556 400.5920 313.75 2259.29 2412 -1826.6347 -2224.3970 397.7624 311.54 2301.26 2413 -1831.9369 -2224.3568 392.4200 307.35 2325.58 2414 -1831.2500 -2223.7786 392.5287 307.44 2401.54 2415 -1829.9901 -2221.9539 391.9638 306.99 2469.12 2416 -1834.8593 -2218.7631 383.9037 300.68 2503.07 2417 -1834.9430 -2215.1661 380.2231 297.80 2592.32 2418 -1835.0342 -2212.6604 377.6262 295.76 2643.88 2419 -1836.2915 -2212.5682 376.2767 294.71 2644.27 2420 -1835.0864 -2215.5391 380.4527 297.98 2610.23 2421 -1834.4953 -2221.1065 386.6112 302.80 2510.36 2422 -1835.3099 -2227.6362 392.3264 307.28 2372.12 2423 -1834.3876 -2232.8634 398.4758 312.09 2254.83 2424 -1835.4851 -2234.7124 399.2273 312.68 2154.64 2425 -1833.5673 -2232.2673 398.7000 312.27 2139.92 2426 -1832.0612 -2226.3110 394.2498 308.78 2160.15 2427 -1832.6605 -2218.9605 386.3000 302.56 2188.22 2428 -1832.0288 -2212.7646 380.7358 298.20 2219.18 2429 -1831.3151 -2209.5560 378.2409 296.25 2207.67 2430 -1830.1899 -2209.9538 379.7638 297.44 2152.73 2431 -1833.4009 -2213.4683 380.0674 297.68 2025.86 2432 -1832.8990 -2218.9438 386.0448 302.36 1912.33 2433 -1833.5064 -2224.9351 391.4286 306.58 1761.34 2434 -1834.4711 -2229.9079 395.4368 309.71 1610.00 2435 -1837.3358 -2232.6993 395.3635 309.66 1458.23 2436 -1839.6862 -2232.7615 393.0752 307.86 1339.12 2437 -1838.2241 -2230.3083 392.0842 307.09 1272.97 2438 -1837.3213 -2226.1980 388.8766 304.58 1215.64 2439 -1840.5501 -2221.7751 381.2250 298.58 1145.76 2440 -1842.6645 -2218.5368 375.8724 294.39 1093.49 2441 -1841.9218 -2217.4498 375.5280 294.12 1037.68 2442 -1844.2953 -2218.4862 374.1909 293.07 928.24 2443 -1844.5131 -2220.7747 376.2616 294.70 833.24 2444 -1843.9256 -2223.0918 379.1662 296.97 744.63 2445 -1842.9297 -2224.4499 381.5202 298.81 680.61 2446 -1842.2781 -2224.6380 382.3599 299.47 643.92 2447 -1841.5807 -2224.2295 382.6488 299.70 634.49 2448 -1842.0028 -2224.1673 382.1645 299.32 632.11 2449 -1838.8683 -2225.2694 386.4011 302.64 662.03 2450 -1838.7337 -2227.7375 389.0038 304.68 655.58 2451 -1838.0190 -2230.9990 392.9801 307.79 661.59 2452 -1835.6407 -2234.0115 398.3708 312.01 683.66 2453 -1839.7361 -2235.6416 395.9055 310.08 669.89 2454 -1840.1828 -2235.2463 395.0635 309.42 723.89 2455 -1841.0383 -2232.7358 391.6975 306.79 776.97 2456 -1840.6328 -2228.2750 387.6422 303.61 852.63 2457 -1839.9031 -2222.2821 382.3790 299.49 934.56 2458 -1839.4338 -2215.5334 376.0996 294.57 1013.40 2459 -1839.2467 -2209.2497 370.0031 289.79 1072.19 2460 -1838.3675 -2204.8030 366.4355 287.00 1092.20 2461 -1841.1424 -2203.1256 361.9832 283.51 1020.33 2462 -1844.3806 -2204.3811 360.0005 281.96 890.73 2463 -1845.4116 -2207.9422 362.5306 283.94 722.80 2464 -1847.9481 -2212.6251 364.6770 285.62 504.28 2465 -1846.9659 -2217.1621 370.1962 289.95 312.51 2466 -1846.5353 -2220.6132 374.0779 292.99 126.25 2467 -1846.2300 -2222.4830 376.2530 294.69 -20.18 2468 -1845.3895 -2222.8608 377.4713 295.64 -117.00 2469 -1844.7903 -2222.2491 377.4589 295.63 -176.52 2470 -1841.6763 -2221.2983 379.6219 297.33 -188.81 2471 -1843.1144 -2220.4641 377.3498 295.55 -226.35 2472 -1846.4634 -2219.9337 373.4703 292.51 -255.72 2473 -1845.9901 -2219.7353 373.7452 292.73 -250.18 2474 -1846.3964 -2219.7546 373.3582 292.42 -260.44 2475 -1845.7302 -2219.9338 374.2035 293.08 -253.79 2476 -1841.7999 -2220.4192 378.6193 296.54 -221.53 2477 -1838.5211 -2221.3956 382.8745 299.88 -201.39 2478 -1838.7348 -2222.9406 384.2058 300.92 -203.61 2479 -1841.2727 -2224.9350 383.6623 300.49 -213.25 2480 -1840.3219 -2226.9233 386.6014 302.79 -192.33 2481 -1841.7226 -2228.0237 386.3011 302.56 -193.32 2482 -1842.5831 -2227.2346 384.6515 301.27 -161.76 2483 -1844.6064 -2223.9528 379.3464 297.11 -110.98 2484 -1847.1771 -2218.2533 371.0762 290.63 -32.16 2485 -1846.6878 -2210.9756 364.2878 285.32 87.54 2486 -1844.6535 -2203.4468 358.7933 281.01 209.60 2487 -1843.8582 -2197.2122 353.3540 276.75 300.27 2488 -1843.5668 -2193.7401 350.1733 274.26 352.81 2489 -1846.2276 -2193.9530 347.7254 272.35 331.24 2490 -1847.2900 -2197.9368 350.6468 274.63 270.09 2491 -1849.5328 -2204.9009 355.3680 278.33 141.57 2492 -1850.2184 -2213.3640 363.1456 284.42 -6.77 2493 -1847.5074 -2221.5625 374.0551 292.97 -146.70 2494 -1844.8116 -2227.7264 382.9147 299.91 -280.20 2495 -1845.9390 -2230.4680 384.5290 301.17 -396.09 2496 -1843.0788 -2229.3267 386.2479 302.52 -411.53 2497 -1841.2701 -2224.7984 383.5283 300.39 -392.26 2498 -1842.8579 -2218.1271 375.2692 293.92 -349.72 2499 -1842.6111 -2211.0619 368.4508 288.58 -262.43 2500 -1838.9604 -2205.1142 366.1538 286.78 -163.22 Average Values for the Last 250 Out of 2500 Dynamics Steps Simulation Time 5.0000 Picosecond Total Energy -1838.8245 Kcal/mole (+/- 5.9548) Potential Energy -2218.6130 Kcal/mole (+/- 10.4250) Kinetic Energy 379.7885 Kcal/mole (+/- 12.0023) Temperature 297.46 Kelvin (+/- 9.40) Pressure 1472.06 Atmosphere (+/- 842.63) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2500 Dynamics Steps Current Time 5.0000 Picosecond Current Potential -2205.1142 Kcal/mole Current Kinetic 366.1538 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 10 Coordinate File anion.010 MD Step E Total E Potential E Kinetic Temp Pres 2501 -1835.9230 -2201.1002 365.1772 286.01 -103.08 2502 -1836.1651 -2199.2493 363.0842 284.38 -94.20 2503 -1836.6306 -2199.4679 362.8373 284.18 -108.76 2504 -1841.2001 -2201.4591 360.2590 282.16 -183.12 2505 -1839.0045 -2204.8232 365.8187 286.52 -223.16 2506 -1840.2574 -2208.9594 368.7020 288.78 -330.89 2507 -1840.3280 -2212.9555 372.6276 291.85 -423.79 2508 -1842.2341 -2215.9309 373.6968 292.69 -522.31 2509 -1842.1649 -2217.2212 375.0563 293.75 -572.96 2510 -1844.0664 -2216.5718 372.5054 291.75 -606.22 2511 -1842.3033 -2214.1172 371.8138 291.21 -563.60 2512 -1845.2047 -2210.2348 365.0301 285.90 -523.74 2513 -1843.0880 -2205.6497 362.5616 283.97 -392.20 2514 -1840.9574 -2201.2521 360.2948 282.19 -250.31 2515 -1839.9607 -2197.8255 357.8648 280.29 -102.19 2516 -1838.0542 -2195.8271 357.7729 280.22 55.98 2517 -1836.5736 -2195.1457 358.5721 280.84 197.99 2518 -1837.2805 -2195.1377 357.8571 280.28 314.07 2519 -1836.8485 -2194.9269 358.0784 280.45 436.46 2520 -1836.4935 -2193.6333 357.1398 279.72 549.83 2521 -1835.3705 -2190.5656 355.1951 278.20 671.80 2522 -1832.8293 -2185.5079 352.6786 276.23 807.25 2523 -1830.6928 -2178.9533 348.2604 272.76 935.98 2524 -1833.8282 -2172.2104 338.3822 265.03 1014.80 2525 -1835.8907 -2167.2450 331.3543 259.52 1079.11 2526 -1832.1442 -2165.8393 333.6951 261.36 1111.94 2527 -1831.9979 -2168.7773 336.7794 263.77 1015.55 2528 -1830.9551 -2175.6779 344.7229 269.99 857.73 2529 -1830.1915 -2185.2713 355.0798 278.11 635.18 2530 -1829.9042 -2195.7083 365.8040 286.51 382.47 2531 -1826.8296 -2205.0618 378.2322 296.24 159.28 2532 -1828.8188 -2211.6605 382.8417 299.85 -68.28 2533 -1828.9609 -2214.3622 385.4014 301.85 -195.03 2534 -1829.1800 -2212.9231 383.7431 300.56 -248.22 2535 -1827.7207 -2207.8947 380.1740 297.76 -212.54 2536 -1828.5963 -2200.5649 371.9687 291.33 -138.37 2537 -1827.4003 -2192.8261 365.4258 286.21 -7.36 2538 -1822.8031 -2186.6525 363.8495 284.97 141.73 2539 -1819.9729 -2183.4733 363.5003 284.70 241.05 2540 -1819.0140 -2183.8386 364.8245 285.74 291.79 2541 -1821.5234 -2187.2789 365.7556 286.47 282.88 2542 -1815.6986 -2192.5881 376.8895 295.19 317.39 2543 -1816.5022 -2198.3584 381.8562 299.08 270.01 2544 -1814.6992 -2203.5363 388.8371 304.55 270.42 2545 -1812.0671 -2207.9856 395.9185 310.09 276.39 2546 -1812.7989 -2211.9416 399.1427 312.62 257.76 2547 -1813.0763 -2215.5934 402.5171 315.26 248.86 2548 -1814.5103 -2218.7208 404.2105 316.59 222.47 2549 -1813.7948 -2220.6177 406.8230 318.63 215.10 2550 -1815.8333 -2220.4860 404.6527 316.93 194.45 2551 -1818.1139 -2217.9846 399.8707 313.19 209.25 2552 -1820.2422 -2213.5118 393.2697 308.02 257.32 2553 -1820.0465 -2207.9310 387.8845 303.80 346.85 2554 -1819.1947 -2202.1797 382.9850 299.96 447.11 2555 -1818.5268 -2197.1117 378.5848 296.52 544.58 2556 -1816.8334 -2193.4591 376.6257 294.98 637.69 2557 -1817.0459 -2191.6859 374.6400 293.43 691.82 2558 -1819.4429 -2191.8887 372.4458 291.71 710.12 2559 -1817.0532 -2193.7830 376.7298 295.06 745.21 2560 -1815.4803 -2196.6609 381.1805 298.55 745.18 2561 -1819.6281 -2199.5252 379.8970 297.54 710.58 2562 -1820.3620 -2201.5911 381.2291 298.59 737.46 2563 -1821.9009 -2202.5445 380.6436 298.13 774.19 2564 -1822.2240 -2202.6130 380.3891 297.93 848.05 2565 -1823.8515 -2202.6037 378.7522 296.65 920.49 2566 -1823.9966 -2203.5141 379.5175 297.25 999.12 2567 -1824.8627 -2205.9495 381.0868 298.48 1043.16 2568 -1825.2475 -2209.7245 384.4769 301.13 1065.77 2569 -1827.4680 -2213.9477 386.4797 302.70 1057.36 2570 -1827.8033 -2217.4555 389.6522 305.18 1069.85 2571 -1828.1377 -2219.3195 391.1818 306.38 1094.22 2572 -1828.8486 -2219.1194 390.2708 305.67 1145.03 2573 -1827.3818 -2217.1208 389.7391 305.25 1241.62 2574 -1831.0571 -2214.1161 383.0590 300.02 1315.00 2575 -1830.1315 -2211.2683 381.1369 298.51 1441.33 2576 -1825.4513 -2209.5306 384.0794 300.82 1561.26 2577 -1823.1673 -2209.0917 385.9244 302.26 1623.34 2578 -1820.7743 -2209.4389 388.6645 304.41 1668.19 2579 -1818.9856 -2209.7284 390.7428 306.04 1692.87 2580 -1818.8216 -2209.2710 390.4494 305.81 1704.86 2581 -1822.2250 -2208.0008 385.7758 302.15 1699.78 2582 -1821.0900 -2206.6139 385.5239 301.95 1735.69 2583 -1820.8002 -2206.0552 385.2551 301.74 1735.24 2584 -1823.7963 -2206.9284 383.1321 300.08 1689.60 2585 -1821.1345 -2209.2315 388.0970 303.97 1670.33 2586 -1823.1411 -2212.2081 389.0670 304.73 1588.30 2587 -1822.3155 -2214.6773 392.3618 307.31 1552.46 2588 -1822.1951 -2215.6465 393.4514 308.16 1531.56 2589 -1822.0966 -2214.5481 392.4514 307.38 1552.17 2590 -1822.9989 -2211.4825 388.4836 304.27 1604.71 2591 -1821.7680 -2207.1902 385.4223 301.87 1702.64 2592 -1820.3009 -2202.7480 382.4471 299.54 1803.12 2593 -1822.0692 -2199.2262 377.1570 295.40 1868.26 2594 -1818.3841 -2197.5157 379.1316 296.94 1953.69 2595 -1816.4438 -2197.9876 381.5438 298.83 1970.24 2596 -1816.4609 -2200.4124 383.9515 300.72 1938.99 2597 -1816.4423 -2204.0882 387.6459 303.61 1883.12 2598 -1816.0550 -2207.9839 391.9290 306.97 1813.82 2599 -1812.9851 -2211.1047 398.1196 311.82 1763.37 2600 -1812.1454 -2212.9344 400.7889 313.91 1700.49 2601 -1812.9785 -2213.6853 400.7068 313.84 1647.26 2602 -1813.5123 -2214.1287 400.6164 313.77 1606.48 2603 -1814.3040 -2214.9399 400.6360 313.79 1557.33 2604 -1816.3363 -2216.2485 399.9122 313.22 1491.27 2605 -1816.0501 -2217.6525 401.6024 314.54 1441.96 2606 -1819.2224 -2218.3985 399.1761 312.64 1367.87 2607 -1820.8369 -2217.7451 396.9082 310.87 1337.77 2608 -1824.9892 -2215.3546 390.3655 305.74 1315.35 2609 -1823.7791 -2211.5847 387.8056 303.74 1369.32 2610 -1822.2490 -2207.3460 385.0970 301.62 1424.89 2611 -1822.8766 -2203.6852 380.8086 298.26 1464.03 2612 -1821.9241 -2201.4361 379.5120 297.24 1506.64 2613 -1823.0386 -2200.8698 377.8312 295.93 1508.62 2614 -1818.7183 -2201.7177 382.9994 299.97 1536.92 2615 -1817.9970 -2203.2533 385.2563 301.74 1511.17 2616 -1817.3839 -2204.5585 387.1746 303.24 1498.56 2617 -1821.6750 -2204.9902 383.3151 300.22 1462.69 2618 -1823.3871 -2204.4893 381.1022 298.49 1472.50 2619 -1825.5187 -2203.5843 378.0656 296.11 1471.18 2620 -1827.5088 -2203.0319 375.5231 294.12 1457.91 2621 -1827.1067 -2203.4342 376.3275 294.75 1431.74 2622 -1830.4057 -2204.8423 374.4365 293.27 1335.88 2623 -1834.0001 -2206.8310 372.8309 292.01 1222.72 2624 -1832.0307 -2208.8836 376.8529 295.16 1133.54 2625 -1830.7169 -2210.5729 379.8560 297.51 1016.26 2626 -1827.2911 -2211.7448 384.4537 301.11 923.39 2627 -1832.4162 -2212.5223 380.1061 297.71 775.27 2628 -1830.9410 -2213.1908 382.2498 299.39 718.55 2629 -1831.0125 -2213.9322 382.9198 299.91 639.13 2630 -1832.0147 -2214.6668 382.6521 299.70 570.55 2631 -1832.8897 -2215.3266 382.4368 299.53 517.48 2632 -1834.5662 -2215.8315 381.2653 298.62 468.50 2633 -1830.8734 -2216.0979 385.2246 301.72 467.88 2634 -1829.2125 -2215.9889 386.7764 302.93 438.80 2635 -1827.8867 -2215.4235 387.5368 303.53 420.20 2636 -1828.5155 -2214.5340 386.0184 302.34 394.09 2637 -1827.4599 -2213.5989 386.1391 302.43 390.02 2638 -1826.9282 -2212.8775 385.9493 302.28 376.93 2639 -1828.7896 -2212.4434 383.6538 300.49 348.17 2640 -1826.9002 -2212.1322 385.2320 301.72 355.48 2641 -1826.1115 -2211.4097 385.2982 301.77 351.44 2642 -1829.4849 -2209.5513 380.0664 297.68 345.05 2643 -1825.7023 -2206.2142 380.5119 298.02 435.87 2644 -1825.1615 -2201.4894 376.3279 294.75 511.75 2645 -1823.2666 -2196.0467 372.7801 291.97 634.33 2646 -1824.2083 -2190.9945 366.7862 287.27 741.64 2647 -1823.5759 -2187.5148 363.9388 285.04 859.34 2648 -1824.6841 -2186.3691 361.6850 283.28 932.81 2649 -1820.2860 -2187.6563 367.3703 287.73 1018.26 2650 -1817.7143 -2190.7583 373.0440 292.18 1045.81 2651 -1817.8669 -2194.5893 376.7224 295.06 1048.31 2652 -1814.9247 -2198.1726 383.2480 300.17 1084.14 2653 -1816.5938 -2200.8816 384.2877 300.98 1086.29 2654 -1819.5375 -2202.5677 383.0303 300.00 1104.56 2655 -1821.2474 -2203.6171 382.3697 299.48 1135.27 2656 -1819.8531 -2204.5123 384.6592 301.27 1171.56 2657 -1817.0651 -2205.4596 388.3945 304.20 1189.33 2658 -1818.8717 -2206.2865 387.4148 303.43 1155.66 2659 -1819.8661 -2206.6734 386.8073 302.96 1139.00 2660 -1819.4595 -2206.3257 386.8662 303.00 1135.20 2661 -1822.0288 -2205.0273 382.9985 299.97 1121.26 2662 -1824.7242 -2202.9140 378.1898 296.21 1137.50 2663 -1819.5788 -2200.4941 380.9153 298.34 1227.10 2664 -1817.1268 -2198.1631 381.0362 298.44 1282.28 2665 -1822.1675 -2196.0979 373.9304 292.87 1301.19 2666 -1820.8421 -2194.5013 373.6592 292.66 1391.21 2667 -1826.0003 -2193.4433 367.4430 287.79 1407.87 2668 -1824.1404 -2193.0596 368.9193 288.95 1484.41 2669 -1822.6346 -2193.5567 370.9222 290.51 1514.48 2670 -1821.7866 -2195.0002 373.2136 292.31 1516.41 2671 -1823.4436 -2197.3432 373.8996 292.85 1478.70 2672 -1821.7952 -2200.3697 378.5745 296.51 1454.83 2673 -1824.5296 -2203.5884 379.0588 296.89 1381.54 2674 -1827.1041 -2206.2547 379.1506 296.96 1332.52 2675 -1824.5719 -2207.7052 383.1333 300.08 1340.61 2676 -1824.2809 -2207.4833 383.2024 300.13 1347.22 2677 -1821.4781 -2205.6625 384.1844 300.90 1414.44 2678 -1821.3695 -2202.8835 381.5140 298.81 1480.34 2679 -1820.6264 -2200.0406 379.4142 297.17 1571.34 2680 -1817.5374 -2197.8991 380.3617 297.91 1672.66 2681 -1814.7876 -2196.8223 382.0347 299.22 1750.59 2682 -1814.3798 -2196.9005 382.5208 299.60 1796.79 2683 -1811.7313 -2198.1623 386.4310 302.66 1848.96 2684 -1812.2088 -2200.4915 388.2826 304.11 1854.41 2685 -1810.5591 -2203.5618 393.0027 307.81 1873.86 2686 -1811.2364 -2206.9062 395.6698 309.90 1865.97 2687 -1811.1007 -2210.0215 398.9208 312.44 1877.49 2688 -1810.4454 -2212.6371 402.1917 315.00 1899.73 2689 -1808.0340 -2214.6920 406.6581 318.50 1941.11 2690 -1803.5265 -2216.1426 412.6161 323.17 1996.74 2691 -1804.1195 -2216.7401 412.6206 323.17 2013.90 2692 -1802.8176 -2216.2332 413.4156 323.80 2067.92 2693 -1805.9994 -2214.6186 408.6192 320.04 2087.94 2694 -1807.3720 -2212.3679 404.9959 317.20 2135.63 2695 -1811.5339 -2210.3816 398.8478 312.39 2145.11 2696 -1812.1414 -2209.5793 397.4379 311.28 2164.69 2697 -1812.0268 -2210.3604 398.3336 311.98 2147.61 2698 -1814.5905 -2212.3757 397.7852 311.55 2085.50 2699 -1814.2589 -2214.8857 400.6268 313.78 2041.27 2700 -1816.5391 -2217.1952 400.6561 313.80 1971.04 2701 -1816.7648 -2219.0254 402.2606 315.06 1934.28 2702 -1819.4269 -2220.6749 401.2481 314.27 1882.82 2703 -1819.6540 -2222.7556 403.1016 315.72 1859.17 2704 -1819.8803 -2225.7773 405.8970 317.91 1821.99 2705 -1820.0127 -2229.7258 409.7132 320.90 1776.66 2706 -1824.1714 -2234.0319 409.8605 321.01 1696.23 2707 -1825.4815 -2237.8076 412.3262 322.94 1649.81 2708 -1826.8707 -2240.1542 413.2835 323.69 1601.56 2709 -1827.6120 -2240.3767 412.7646 323.29 1575.18 2710 -1822.4007 -2238.3672 415.9665 325.79 1609.89 2711 -1825.2024 -2234.5833 409.3808 320.64 1587.35 2712 -1822.5688 -2230.1818 407.6131 319.25 1640.74 2713 -1822.8752 -2226.4804 403.6052 316.11 1647.81 2714 -1824.4378 -2224.4338 399.9959 313.29 1636.65 2715 -1822.1901 -2224.3964 402.2063 315.02 1629.89 2716 -1818.4918 -2225.9276 407.4358 319.11 1595.56 2717 -1823.0662 -2227.9499 404.8837 317.11 1484.47 2718 -1825.4068 -2229.4361 404.0293 316.44 1419.18 2719 -1824.9256 -2229.9550 405.0294 317.23 1376.37 2720 -1824.7847 -2229.6684 404.8836 317.11 1331.48 2721 -1825.0927 -2229.2976 404.2049 316.58 1287.21 2722 -1824.0648 -2229.7887 405.7240 317.77 1246.61 2723 -1825.3332 -2231.7706 406.4374 318.33 1171.06 2724 -1828.5217 -2235.2391 406.7174 318.55 1076.97 2725 -1828.8752 -2239.5640 410.6888 321.66 1005.41 2726 -1828.7977 -2243.6154 414.8176 324.89 938.81 2727 -1826.6230 -2246.0905 419.4675 328.54 915.02 2728 -1826.7148 -2246.0425 419.3277 328.43 912.18 2729 -1823.7057 -2243.3167 419.6110 328.65 987.93 2730 -1824.2874 -2238.5674 414.2800 324.47 1066.46 2731 -1821.9834 -2232.9990 411.0155 321.92 1198.48 2732 -1820.3759 -2227.7700 407.3941 319.08 1314.98 2733 -1822.3415 -2223.5764 401.2348 314.26 1392.99 2734 -1818.6988 -2220.6746 401.9759 314.84 1498.52 2735 -1817.3744 -2218.8221 401.4477 314.42 1542.59 2736 -1816.7134 -2217.5195 400.8060 313.92 1568.30 2737 -1818.4826 -2216.3138 397.8313 311.59 1562.37 2738 -1817.2071 -2214.9907 397.7836 311.55 1574.10 2739 -1812.9360 -2213.5722 400.6362 313.79 1587.23 2740 -1815.8578 -2212.1346 396.2768 310.37 1534.60 2741 -1812.3312 -2210.9773 398.6461 312.23 1552.08 2742 -1810.8310 -2210.5186 399.6876 313.04 1533.08 2743 -1809.7739 -2211.1902 401.4163 314.40 1513.31 2744 -1815.6409 -2213.3446 397.7037 311.49 1433.87 2745 -1815.6083 -2216.9882 401.3798 314.37 1402.09 2746 -1817.0458 -2221.4631 404.4173 316.75 1326.65 2747 -1816.4796 -2225.3629 408.8834 320.25 1277.33 2748 -1816.1650 -2227.2757 411.1107 321.99 1251.13 2749 -1813.5856 -2226.4900 412.9044 323.40 1286.57 2750 -1810.5236 -2223.2417 412.7181 323.25 1355.83 Average Values for the Last 250 Out of 2750 Dynamics Steps Simulation Time 5.5000 Picosecond Total Energy -1822.8895 Kcal/mole (+/- 7.9091) Potential Energy -2209.0293 Kcal/mole (+/- 13.6334) Kinetic Energy 386.1398 Kcal/mole (+/- 16.4691) Temperature 302.43 Kelvin (+/- 12.90) Pressure 1089.63 Atmosphere (+/- 655.51) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 2750 Dynamics Steps Current Time 5.5000 Picosecond Current Potential -2223.2417 Kcal/mole Current Kinetic 412.7181 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 11 Coordinate File anion.011 MD Step E Total E Potential E Kinetic Temp Pres 2751 -1808.6764 -2218.3435 409.6672 320.86 1434.73 2752 -1810.3948 -2212.8786 402.4838 315.23 1490.58 2753 -1808.2787 -2208.0706 399.7919 313.13 1561.94 2754 -1813.9419 -2204.8540 390.9121 306.17 1524.01 2755 -1812.0289 -2203.7822 391.7533 306.83 1517.07 2756 -1814.3396 -2204.7217 390.3821 305.76 1406.47 2757 -1814.3746 -2206.8949 392.5203 307.43 1293.49 2758 -1810.4299 -2209.2061 398.7762 312.33 1188.46 2759 -1813.7524 -2210.4459 396.6935 310.70 1029.09 2760 -1813.0071 -2210.0043 396.9972 310.94 952.29 2761 -1814.5814 -2208.2167 393.6353 308.30 871.28 2762 -1814.8596 -2206.0535 391.1939 306.39 821.11 2763 -1812.5029 -2204.5938 392.0909 307.09 780.34 2764 -1811.3067 -2204.3507 393.0440 307.84 707.07 2765 -1808.6737 -2205.1442 396.4705 310.52 633.47 2766 -1809.9605 -2206.3922 396.4317 310.49 520.75 2767 -1810.6664 -2207.6003 396.9339 310.89 429.26 2768 -1812.8227 -2208.6105 395.7878 309.99 332.81 2769 -1812.4782 -2209.4110 396.9328 310.89 267.63 2770 -1810.6768 -2209.8520 399.1752 312.64 214.68 2771 -1808.7279 -2209.4900 400.7621 313.89 177.64 2772 -1811.8431 -2207.8638 396.0207 310.17 136.19 2773 -1810.2670 -2205.0250 394.7580 309.18 182.61 2774 -1809.4906 -2201.5103 392.0197 307.04 235.01 2775 -1810.2409 -2198.0197 387.7788 303.72 293.06 2776 -1807.7440 -2195.1714 387.4274 303.44 378.09 2777 -1808.9435 -2193.2367 384.2932 300.99 415.70 2778 -1810.1518 -2192.3509 382.1990 299.35 452.82 2779 -1807.8374 -2192.7087 384.8714 301.44 496.46 2780 -1806.0197 -2194.3967 388.3769 304.18 503.27 2781 -1808.6942 -2197.2764 388.5822 304.35 459.11 2782 -1809.7073 -2201.0595 391.3522 306.52 422.17 2783 -1805.8126 -2205.2514 399.4388 312.85 397.51 2784 -1804.5234 -2208.9468 404.4234 316.75 331.53 2785 -1801.7157 -2211.0551 409.3394 320.60 297.28 2786 -1802.1276 -2210.7717 408.6441 320.06 261.30 2787 -1802.3808 -2207.9168 405.5361 317.62 274.32 2788 -1803.5845 -2203.1308 399.5463 312.93 315.51 2789 -1801.2665 -2197.6951 396.4286 310.49 409.60 2790 -1803.3640 -2192.9840 389.6200 305.16 467.62 2791 -1801.3093 -2190.0164 388.7071 304.44 563.01 2792 -1799.3695 -2188.8935 389.5240 305.08 630.44 2793 -1794.6087 -2188.8203 394.2116 308.75 714.99 2794 -1794.0968 -2188.6951 394.5982 309.06 770.19 2795 -1791.4572 -2187.8700 396.4128 310.48 875.00 2796 -1790.6026 -2186.3788 395.7762 309.98 977.23 2797 -1790.4050 -2184.6241 394.2190 308.76 1091.05 2798 -1794.1232 -2183.0745 388.9514 304.63 1180.04 2799 -1793.5927 -2182.1331 388.5404 304.31 1304.83 2800 -1791.7383 -2181.9523 390.2140 305.62 1408.38 2801 -1792.9795 -2182.2828 389.3033 304.91 1467.24 2802 -1792.4352 -2182.5865 390.1513 305.57 1532.57 2803 -1796.1994 -2182.1021 385.9028 302.25 1548.10 2804 -1795.4983 -2180.2452 384.7469 301.34 1607.01 2805 -1794.6715 -2177.0174 382.3458 299.46 1653.04 2806 -1795.8969 -2173.1737 377.2768 295.49 1687.40 2807 -1798.9127 -2170.2052 371.2926 290.80 1706.11 2808 -1797.4189 -2169.7703 372.3514 291.63 1730.63 2809 -1794.9211 -2172.8133 377.8921 295.97 1693.31 2810 -1796.9441 -2178.9679 382.0238 299.21 1565.14 2811 -1798.7312 -2186.5507 387.8194 303.75 1418.04 2812 -1799.6718 -2193.1880 393.5162 308.21 1272.07 2813 -1798.7045 -2196.9265 398.2220 311.90 1165.80 2814 -1795.5117 -2197.5074 401.9957 314.85 1107.13 2815 -1791.6704 -2196.4941 404.8237 317.07 1064.68 2816 -1795.7120 -2196.1337 400.4218 313.62 954.63 2817 -1797.0153 -2198.1366 401.1213 314.17 861.58 2818 -1800.4491 -2202.7840 402.3349 315.12 710.79 2819 -1799.6551 -2208.7970 409.1419 320.45 586.45 2820 -1798.2900 -2214.0286 415.7386 325.62 473.83 2821 -1798.5981 -2216.2955 417.6975 327.15 404.65 2822 -1799.7118 -2214.4828 414.7711 324.86 411.21 2823 -1798.4818 -2209.0994 410.6176 321.60 505.76 2824 -1796.1203 -2201.9252 405.8049 317.83 641.43 2825 -1799.3961 -2195.1666 395.7706 309.98 740.41 2826 -1798.0886 -2190.6849 392.5963 307.49 868.05 2827 -1799.7671 -2189.0500 389.2829 304.89 920.03 2828 -1802.6181 -2189.4960 386.8779 303.01 941.78 2829 -1805.7442 -2190.4523 384.7081 301.31 951.75 2830 -1806.2192 -2190.1775 383.9584 300.72 991.67 2831 -1806.0511 -2187.4745 381.4234 298.74 1055.17 2832 -1806.3551 -2182.4005 376.0454 294.53 1142.69 2833 -1805.9949 -2176.4280 370.4331 290.13 1246.01 2834 -1806.5663 -2171.5795 365.0131 285.89 1317.39 2835 -1802.6977 -2169.3903 366.6926 287.20 1374.41 2836 -1801.4607 -2170.2610 368.8003 288.85 1337.95 2837 -1799.8618 -2173.6259 373.7642 292.74 1265.16 2838 -1800.4625 -2178.4420 377.9795 296.04 1146.14 2839 -1800.7068 -2183.5383 382.8315 299.84 1031.90 2840 -1797.1054 -2187.8882 390.7827 306.07 958.21 2841 -1799.0573 -2190.6691 391.6118 306.72 861.14 2842 -1795.8375 -2191.6085 395.7710 309.98 859.16 2843 -1796.7877 -2191.1101 394.3225 308.84 844.33 2844 -1797.0615 -2189.9770 392.9156 307.74 874.75 2845 -1793.7478 -2189.0653 395.3175 309.62 937.18 2846 -1795.8873 -2188.6138 392.7266 307.59 948.29 2847 -1792.9528 -2188.2574 395.3046 309.61 1013.23 2848 -1789.5105 -2187.2243 397.7138 311.50 1065.54 2849 -1790.0168 -2184.6111 394.5943 309.05 1102.03 2850 -1791.4436 -2180.0067 388.5631 304.33 1169.36 2851 -1791.6209 -2173.7796 382.1586 299.31 1271.35 2852 -1788.6696 -2167.0582 378.3886 296.36 1401.14 2853 -1791.6139 -2161.4213 369.8074 289.64 1468.11 2854 -1790.0616 -2158.4744 368.4128 288.55 1555.77 2855 -1789.4387 -2158.9262 369.4875 289.39 1575.34 2856 -1791.2662 -2162.2949 371.0287 290.60 1539.55 2857 -1791.3652 -2167.3394 375.9742 294.47 1499.97 2858 -1791.9729 -2172.6547 380.6818 298.16 1446.56 2859 -1793.3544 -2177.1651 383.8107 300.61 1401.37 2860 -1793.4341 -2180.4130 386.9789 303.09 1386.93 2861 -1797.0925 -2182.3630 385.2705 301.75 1361.63 2862 -1800.2560 -2183.2065 382.9504 299.93 1372.18 2863 -1804.6156 -2183.2287 378.6131 296.54 1387.70 2864 -1806.5515 -2182.6245 376.0730 294.55 1436.05 2865 -1806.7319 -2181.4348 374.7029 293.48 1494.68 2866 -1808.4748 -2179.5689 371.0941 290.65 1541.46 2867 -1805.8990 -2177.0182 371.1191 290.67 1629.48 2868 -1804.9549 -2173.7901 368.8352 288.88 1692.19 2869 -1806.7822 -2169.9407 363.1585 284.43 1744.73 2870 -1808.5084 -2165.7781 357.2697 279.82 1809.16 2871 -1808.1723 -2161.8234 353.6511 276.99 1880.98 2872 -1805.6751 -2158.6283 352.9532 276.44 1946.55 2873 -1806.7762 -2156.6201 349.8439 274.01 1959.85 2874 -1806.1937 -2156.1412 349.9475 274.09 1973.75 2875 -1804.7252 -2157.2936 352.5684 276.14 1956.17 2876 -1802.7117 -2159.7515 357.0398 279.64 1907.86 2877 -1802.8660 -2162.8302 359.9642 281.93 1818.50 2878 -1802.6581 -2165.7450 363.0869 284.38 1729.17 2879 -1801.1497 -2167.8917 366.7419 287.24 1650.75 2880 -1802.5198 -2168.9135 366.3937 286.97 1559.17 2881 -1800.8715 -2168.7970 367.9256 288.17 1514.34 2882 -1799.8024 -2167.7544 367.9520 288.19 1466.20 2883 -1796.4597 -2166.0705 369.6108 289.49 1445.91 2884 -1792.6144 -2164.0530 371.4386 290.92 1428.70 2885 -1790.9900 -2161.9872 370.9972 290.57 1401.69 2886 -1792.1800 -2160.3041 368.1240 288.32 1367.50 2887 -1792.5592 -2159.7327 367.1736 287.58 1341.94 2888 -1792.8451 -2161.1478 368.3027 288.46 1287.99 2889 -1792.8485 -2165.1672 372.3187 291.61 1192.95 2890 -1790.8072 -2171.6973 380.8901 298.32 1063.69 2891 -1790.2284 -2179.6908 389.4624 305.04 881.53 2892 -1791.1304 -2187.4154 396.2850 310.38 686.73 2893 -1790.1045 -2193.2003 403.0959 315.71 534.64 2894 -1787.9083 -2196.0064 408.0980 319.63 430.33 2895 -1789.7534 -2195.6593 405.9059 317.91 348.46 2896 -1790.0390 -2192.9224 402.8834 315.55 340.26 2897 -1788.1167 -2189.0034 400.8867 313.98 374.25 2898 -1785.2606 -2184.9284 399.6678 313.03 425.91 2899 -1784.3346 -2181.4373 397.1028 311.02 470.23 2900 -1781.9849 -2179.0981 397.1132 311.03 533.58 2901 -1781.6738 -2178.1471 396.4733 310.53 574.03 2902 -1777.9267 -2178.3747 400.4479 313.64 642.07 2903 -1776.9030 -2179.1005 402.1975 315.01 681.51 2904 -1780.0768 -2179.4337 399.3569 312.78 714.28 2905 -1780.0271 -2178.8419 398.8148 312.36 803.85 2906 -1781.5771 -2177.2653 395.6882 309.91 887.72 2907 -1781.6827 -2175.0321 393.3493 308.08 996.54 2908 -1783.6766 -2172.6587 388.9821 304.66 1085.13 2909 -1784.7890 -2170.6420 385.8530 302.21 1175.60 2910 -1784.6345 -2169.3174 384.6829 301.29 1254.45 2911 -1783.0392 -2168.7402 385.7011 302.09 1320.54 2912 -1784.0202 -2168.6808 384.6606 301.27 1350.25 2913 -1782.5668 -2168.7963 386.2295 302.50 1400.72 2914 -1785.3165 -2168.7782 383.4617 300.34 1413.13 2915 -1779.0246 -2168.5881 389.5635 305.11 1506.21 2916 -1780.8855 -2168.3487 387.4632 303.47 1511.32 2917 -1779.2952 -2168.2732 388.9780 304.66 1570.46 2918 -1779.2351 -2168.5345 389.2993 304.91 1606.30 2919 -1776.2748 -2169.0207 392.7459 307.61 1670.60 2920 -1773.1988 -2169.5053 396.3065 310.40 1730.14 2921 -1772.3865 -2169.7590 397.3725 311.23 1776.17 2922 -1772.7051 -2169.6301 396.9250 310.88 1818.71 2923 -1772.0027 -2168.9776 396.9749 310.92 1860.75 2924 -1775.3513 -2167.6789 392.3276 307.28 1851.55 2925 -1773.7777 -2165.8789 392.1012 307.10 1868.79 2926 -1775.0325 -2163.9149 388.8824 304.58 1821.47 2927 -1772.8038 -2162.2753 389.4715 305.04 1779.07 2928 -1771.9822 -2161.4983 389.5161 305.08 1679.51 2929 -1774.8203 -2161.9677 387.1474 303.22 1523.40 2930 -1776.1035 -2163.8350 387.7316 303.68 1360.68 2931 -1776.9751 -2166.8131 389.8380 305.33 1177.38 2932 -1773.9053 -2170.1197 396.2143 310.32 1021.42 2933 -1777.5422 -2172.7526 395.2104 309.54 823.13 2934 -1777.2605 -2174.1106 396.8502 310.82 710.11 2935 -1778.7433 -2174.3508 395.6075 309.85 600.12 2936 -1772.8776 -2174.0709 401.1934 314.22 567.38 2937 -1775.4901 -2173.8008 398.3107 311.97 453.16 2938 -1774.2662 -2173.7978 399.5316 312.92 397.99 2939 -1771.8479 -2174.0373 402.1894 315.00 338.20 2940 -1769.6577 -2174.1441 404.4864 316.80 281.96 2941 -1769.3212 -2173.6923 404.3710 316.71 236.57 2942 -1765.0592 -2172.4356 407.3764 319.07 261.15 2943 -1765.3288 -2170.3441 405.0153 317.22 279.12 2944 -1767.7505 -2167.7649 400.0145 313.30 332.16 2945 -1769.7722 -2165.3965 395.6243 309.86 410.41 2946 -1770.2965 -2163.8430 393.5466 308.23 490.79 2947 -1770.6630 -2163.3131 392.6501 307.53 544.08 2948 -1773.0449 -2163.6649 390.6201 305.94 552.19 2949 -1771.9838 -2164.6976 392.7138 307.58 557.04 2950 -1771.7017 -2166.2223 394.5207 309.00 508.35 2951 -1769.7787 -2168.0253 398.2466 311.92 443.12 2952 -1769.7326 -2169.9459 400.2133 313.46 336.09 2953 -1769.9115 -2171.9330 402.0215 314.87 220.21 2954 -1769.9602 -2174.0518 404.0915 316.49 99.80 2955 -1766.4099 -2176.3023 409.8925 321.04 7.08 2956 -1770.8744 -2178.4238 407.5494 319.20 -142.34 2957 -1771.3487 -2180.0398 408.6911 320.10 -210.07 2958 -1777.4137 -2180.7927 403.3790 315.93 -300.99 2959 -1778.0030 -2180.3478 402.3448 315.12 -296.37 2960 -1780.7254 -2178.4759 397.7505 311.53 -283.00 2961 -1781.2089 -2175.1717 393.9628 308.56 -196.42 2962 -1781.8977 -2170.9627 389.0651 304.72 -69.69 2963 -1782.7954 -2166.9253 384.1298 300.86 94.24 2964 -1783.8691 -2164.3907 380.5216 298.03 274.31 2965 -1785.2133 -2164.2831 379.0698 296.90 447.64 2966 -1784.5710 -2166.5323 381.9614 299.16 616.89 2967 -1786.8495 -2169.9508 383.1014 300.05 741.00 2968 -1785.8206 -2172.7962 386.9755 303.09 892.93 2969 -1785.4130 -2173.6122 388.1992 304.05 1034.50 2970 -1788.8600 -2171.8223 382.9623 299.94 1162.03 2971 -1789.2408 -2168.1774 378.9365 296.79 1325.34 2972 -1790.6052 -2164.2804 373.6752 292.67 1446.69 2973 -1791.1747 -2161.8163 370.6416 290.29 1529.82 2974 -1791.6473 -2161.8042 370.1569 289.91 1547.70 2975 -1791.0340 -2164.1828 373.1488 292.26 1512.82 2976 -1788.4225 -2167.9940 379.5715 297.29 1447.10 2977 -1787.7547 -2171.9111 384.1564 300.88 1344.98 2978 -1788.4493 -2174.8682 386.4189 302.65 1250.51 2979 -1788.3927 -2176.5271 388.1344 304.00 1191.48 2980 -1788.6115 -2177.2521 388.6406 304.39 1154.75 2981 -1790.0537 -2177.8413 387.7877 303.72 1128.15 2982 -1786.4169 -2179.2341 392.8171 307.66 1145.06 2983 -1786.6801 -2182.0913 395.4112 309.69 1103.29 2984 -1785.0098 -2186.5785 401.5686 314.52 1065.88 2985 -1789.1634 -2192.2672 403.1038 315.72 952.20 2986 -1792.5403 -2198.0496 405.5093 317.60 846.03 2987 -1796.6389 -2202.6014 405.9625 317.96 728.81 2988 -1796.4939 -2204.8583 408.3644 319.84 660.26 2989 -1796.4096 -2204.5131 408.1035 319.64 602.44 2990 -1798.8678 -2202.0890 403.2213 315.81 553.82 2991 -1798.2974 -2198.7818 400.4844 313.67 552.61 2992 -1799.9155 -2195.8165 395.9009 310.08 528.41 2993 -1802.0045 -2194.0810 392.0766 307.08 504.69 2994 -1803.7978 -2194.0032 390.2054 305.62 478.37 2995 -1803.1419 -2195.4603 392.3183 307.27 464.71 2996 -1799.9129 -2197.7506 397.8377 311.59 464.70 2997 -1800.5387 -2199.6905 399.1518 312.62 445.26 2998 -1802.5616 -2200.0829 397.5213 311.35 459.46 2999 -1803.8536 -2198.3102 394.4566 308.95 521.03 3000 -1802.1545 -2194.6306 392.4761 307.40 636.13 Average Values for the Last 250 Out of 3000 Dynamics Steps Simulation Time 6.0000 Picosecond Total Energy -1792.9711 Kcal/mole (+/- 12.5121) Potential Energy -2182.3994 Kcal/mole (+/- 15.4245) Kinetic Energy 389.4283 Kcal/mole (+/- 12.9289) Temperature 305.01 Kelvin (+/- 10.13) Pressure 965.23 Atmosphere (+/- 534.60) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3000 Dynamics Steps Current Time 6.0000 Picosecond Current Potential -2194.6306 Kcal/mole Current Kinetic 392.4761 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 12 Coordinate File anion.012 MD Step E Total E Potential E Kinetic Temp Pres 3001 -1799.8340 -2190.2048 390.3708 305.75 765.31 3002 -1797.7571 -2186.8076 389.0505 304.71 885.72 3003 -1799.6451 -2186.1718 386.5267 302.74 947.96 3004 -1801.1652 -2189.3222 388.1571 304.01 977.97 3005 -1802.3545 -2196.1307 393.7761 308.41 957.25 3006 -1802.7250 -2205.2199 402.4949 315.24 901.51 3007 -1801.3494 -2214.3218 412.9724 323.45 841.06 3008 -1800.5454 -2220.9571 420.4117 329.28 789.38 3009 -1797.5010 -2223.2892 425.7882 333.49 804.43 3010 -1795.7344 -2220.7313 424.9969 332.87 867.48 3011 -1798.0888 -2214.0321 415.9433 325.78 969.48 3012 -1798.0472 -2205.1111 407.0639 318.82 1143.01 3013 -1802.0457 -2196.1964 394.1507 308.71 1281.81 3014 -1799.3012 -2189.1864 389.8852 305.37 1451.30 3015 -1800.8695 -2184.8527 383.9832 300.74 1513.46 3016 -1801.5719 -2182.9729 381.4009 298.72 1542.97 3017 -1802.4900 -2182.6805 380.1905 297.77 1525.47 3018 -1802.4116 -2182.9293 380.5177 298.03 1492.33 3019 -1799.4396 -2182.9688 383.5292 300.39 1471.79 3020 -1797.8474 -2182.5486 384.7011 301.31 1440.80 3021 -1795.9122 -2181.9405 386.0283 302.35 1432.97 3022 -1792.6022 -2181.6701 389.0679 304.73 1448.52 3023 -1792.6852 -2182.0754 389.3903 304.98 1446.40 3024 -1793.8589 -2183.2057 389.3467 304.94 1456.35 3025 -1792.2410 -2184.8895 392.6486 307.53 1491.86 3026 -1793.4963 -2186.6987 393.2023 307.96 1493.04 3027 -1796.4444 -2188.1068 391.6624 306.76 1483.75 3028 -1797.0933 -2188.8110 391.7177 306.80 1484.67 3029 -1798.6500 -2188.8412 390.1912 305.61 1456.17 3030 -1796.4928 -2188.6665 392.1737 307.16 1439.43 3031 -1795.4769 -2189.0099 393.5330 308.22 1380.02 3032 -1796.5584 -2190.4276 393.8692 308.49 1286.21 3033 -1798.2020 -2193.0384 394.8364 309.24 1172.93 3034 -1796.9518 -2196.4187 399.4668 312.87 1064.58 3035 -1799.6233 -2199.7268 400.1035 313.37 911.28 3036 -1801.3863 -2202.1164 400.7302 313.86 785.52 3037 -1799.1629 -2203.1562 403.9933 316.42 699.88 3038 -1797.6397 -2202.7604 405.1206 317.30 615.82 3039 -1801.9065 -2201.2185 399.3120 312.75 517.89 3040 -1803.7486 -2199.3456 395.5970 309.84 477.49 3041 -1802.6549 -2198.0951 395.4402 309.72 456.93 3042 -1804.4327 -2197.9597 393.5269 308.22 404.02 3043 -1807.6350 -2198.7885 391.1535 306.36 347.12 3044 -1804.9059 -2199.9150 395.0090 309.38 340.35 3045 -1803.2855 -2200.3705 397.0850 311.01 322.28 3046 -1802.6576 -2199.4010 396.7434 310.74 331.69 3047 -1804.1232 -2197.0331 392.9100 307.74 363.51 3048 -1805.2422 -2194.0686 388.8263 304.54 430.03 3049 -1803.2660 -2191.5614 388.2954 304.12 526.55 3050 -1798.8023 -2190.1196 391.3174 306.49 628.68 3051 -1802.1858 -2189.5802 387.3944 303.42 663.76 3052 -1801.0539 -2189.3645 388.3106 304.13 758.67 3053 -1801.5733 -2188.7790 387.2057 303.27 832.07 3054 -1801.7005 -2187.3060 385.6055 302.01 923.91 3055 -1801.5337 -2184.9609 383.4272 300.31 1021.58 3056 -1799.9048 -2182.1969 382.2921 299.42 1122.42 3057 -1801.4424 -2179.6060 378.1636 296.19 1178.38 3058 -1804.8776 -2177.7529 372.8753 292.04 1209.89 3059 -1803.9154 -2177.1016 373.1862 292.29 1255.22 3060 -1805.0631 -2177.8166 372.7535 291.95 1247.25 3061 -1803.1574 -2179.7853 376.6279 294.98 1248.03 3062 -1803.6588 -2182.6801 379.0213 296.86 1203.79 3063 -1801.8298 -2185.9900 384.1603 300.88 1172.12 3064 -1802.2226 -2189.1691 386.9465 303.06 1110.09 3065 -1802.7211 -2191.7332 389.0121 304.68 1057.28 3066 -1804.4312 -2193.4513 389.0202 304.69 1005.77 3067 -1804.3829 -2194.2570 389.8740 305.36 985.42 3068 -1802.6483 -2194.1003 391.4520 306.59 988.23 3069 -1803.9318 -2192.9194 388.9875 304.66 983.16 3070 -1802.4182 -2190.9447 388.5265 304.30 1024.93 3071 -1802.2737 -2188.7281 386.4544 302.68 1053.16 3072 -1802.7989 -2187.0062 384.2074 300.92 1073.96 3073 -1803.6221 -2186.5480 382.9260 299.92 1073.17 3074 -1805.7402 -2187.8948 382.1545 299.31 1030.93 3075 -1806.9095 -2191.1658 384.2563 300.96 961.91 3076 -1804.0814 -2195.9207 391.8393 306.90 884.62 3077 -1804.0975 -2201.1343 397.0368 310.97 755.78 3078 -1802.9279 -2205.5250 402.5972 315.32 651.99 3079 -1802.8736 -2208.1319 405.2583 317.41 561.90 3080 -1799.1589 -2208.6605 409.5016 320.73 537.73 3081 -1796.7606 -2207.6330 410.8724 321.80 522.38 3082 -1798.0995 -2206.1541 408.0547 319.60 500.82 3083 -1798.9069 -2205.4936 406.5868 318.45 490.94 3084 -1802.3021 -2206.4471 404.1450 316.53 442.01 3085 -1801.2850 -2209.1238 407.8388 319.43 414.42 3086 -1803.0023 -2213.0532 410.0510 321.16 343.04 3087 -1803.0011 -2217.4342 414.4331 324.59 298.36 3088 -1800.8123 -2221.4994 420.6871 329.49 278.09 3089 -1806.4766 -2224.5527 418.0761 327.45 216.89 3090 -1808.4314 -2226.2509 417.8195 327.25 234.08 3091 -1807.8067 -2226.6429 418.8362 328.04 277.28 3092 -1807.7149 -2225.7957 418.0807 327.45 325.64 3093 -1807.5652 -2223.8142 416.2491 326.02 392.16 3094 -1805.9074 -2220.8592 414.9518 325.00 484.34 3095 -1804.1660 -2217.1151 412.9490 323.43 587.45 3096 -1804.6959 -2212.8363 408.1404 319.66 688.46 3097 -1804.6033 -2208.3467 403.7434 316.22 812.35 3098 -1803.3401 -2203.8193 400.4793 313.66 949.85 3099 -1803.4654 -2199.2276 395.7622 309.97 1081.96 3100 -1806.6197 -2194.6893 388.0696 303.94 1205.58 3101 -1800.4901 -2190.7765 390.2863 305.68 1404.39 3102 -1800.0101 -2188.0684 388.0583 303.94 1515.97 3103 -1800.9294 -2187.0071 386.0777 302.38 1610.27 3104 -1802.5678 -2187.7137 385.1458 301.65 1670.33 3105 -1804.6705 -2189.7263 385.0558 301.58 1699.36 3106 -1804.1891 -2192.1619 387.9729 303.87 1730.47 3107 -1810.3866 -2194.1044 383.7178 300.54 1702.04 3108 -1811.1420 -2195.1898 384.0478 300.79 1739.28 3109 -1809.4186 -2195.7549 386.3362 302.59 1777.17 3110 -1811.8044 -2196.3983 384.5938 301.22 1773.60 3111 -1813.9063 -2197.8229 383.9165 300.69 1774.84 3112 -1809.8234 -2200.5296 390.7062 306.01 1802.07 3113 -1814.2325 -2204.4593 390.2268 305.63 1730.76 3114 -1815.8413 -2209.1452 393.3039 308.04 1696.07 3115 -1818.5960 -2214.0030 395.4070 309.69 1636.36 3116 -1818.7183 -2218.2181 399.4998 312.90 1601.82 3117 -1821.9047 -2221.0186 399.1139 312.59 1550.02 3118 -1824.5261 -2221.9220 397.3959 311.25 1536.81 3119 -1822.7121 -2220.9027 398.1906 311.87 1581.02 3120 -1822.0875 -2218.0760 395.9885 310.15 1631.94 3121 -1822.4571 -2213.6596 391.2025 306.40 1709.38 3122 -1818.5394 -2208.1009 389.5615 305.11 1841.08 3123 -1821.3779 -2201.9034 380.5254 298.04 1917.43 3124 -1819.6952 -2195.7737 376.0786 294.55 2041.91 3125 -1817.4873 -2190.2661 372.7788 291.97 2133.18 3126 -1813.3820 -2185.7144 372.3324 291.62 2206.14 3127 -1814.4742 -2182.3920 367.9178 288.16 2201.24 3128 -1811.9794 -2180.7219 368.7425 288.81 2201.21 3129 -1811.9800 -2181.0298 369.0498 289.05 2127.95 3130 -1813.7730 -2183.3548 369.5818 289.46 2007.33 3131 -1809.6244 -2187.4451 377.8207 295.92 1897.52 3132 -1810.3174 -2192.6020 382.2846 299.41 1708.89 3133 -1813.8549 -2197.8386 383.9837 300.74 1517.68 3134 -1814.5733 -2202.4517 387.8784 303.79 1377.03 3135 -1810.3082 -2206.0027 395.6945 309.92 1293.14 3136 -1811.5429 -2208.1128 396.5700 310.60 1189.17 3137 -1809.5505 -2208.6360 399.0855 312.57 1167.97 3138 -1805.7670 -2207.7319 401.9649 314.83 1183.39 3139 -1804.5121 -2205.5771 401.0649 314.12 1207.45 3140 -1803.9682 -2202.4602 398.4920 312.11 1265.03 3141 -1800.7113 -2198.8244 398.1131 311.81 1364.58 3142 -1804.8559 -2195.1377 390.2819 305.68 1410.71 3143 -1805.4338 -2192.0783 386.6446 302.83 1499.66 3144 -1802.4005 -2190.2987 387.8982 303.81 1577.58 3145 -1804.1853 -2190.0756 385.8903 302.24 1574.08 3146 -1799.8621 -2191.3981 391.5360 306.66 1590.66 3147 -1798.2980 -2193.9175 395.6195 309.86 1532.83 3148 -1800.2983 -2196.9901 396.6917 310.70 1439.77 3149 -1803.2076 -2200.0800 396.8724 310.84 1348.98 3150 -1800.7725 -2202.8770 402.1046 314.94 1307.57 3151 -1804.6200 -2205.1627 400.5427 313.71 1219.00 3152 -1806.0507 -2206.8450 400.7944 313.91 1188.02 3153 -1807.0543 -2207.9910 400.9367 314.02 1165.48 3154 -1811.5086 -2208.5186 397.0101 310.95 1125.97 3155 -1810.7641 -2208.3066 397.5425 311.36 1139.20 3156 -1811.8582 -2207.2674 395.4092 309.69 1119.81 3157 -1811.1277 -2205.6447 394.5170 308.99 1113.16 3158 -1810.8023 -2204.2127 393.4104 308.13 1078.15 3159 -1808.5034 -2203.9339 395.4305 309.71 1025.93 3160 -1807.3519 -2205.4230 398.0711 311.78 918.67 3161 -1805.7674 -2208.6060 402.8387 315.51 783.37 3162 -1806.9639 -2212.7666 405.8027 317.83 607.88 3163 -1808.5497 -2216.8545 408.3048 319.79 442.23 3164 -1808.9802 -2219.8554 410.8752 321.81 309.03 3165 -1805.8684 -2220.9211 415.0527 325.08 236.59 3166 -1810.9551 -2219.4687 408.5137 319.96 146.06 3167 -1811.3162 -2215.6553 404.3392 316.69 173.78 3168 -1808.4384 -2210.3899 401.9514 314.82 251.08 3169 -1809.6055 -2204.9555 395.3500 309.65 309.83 3170 -1811.0422 -2200.9743 389.9321 305.40 371.54 3171 -1809.8437 -2199.9161 390.0724 305.51 411.63 3172 -1810.8502 -2202.3847 391.5345 306.66 364.45 3173 -1812.2451 -2207.7201 395.4750 309.74 258.27 3174 -1812.1055 -2214.0704 401.9648 314.83 120.15 3175 -1811.7683 -2218.9298 407.1615 318.90 -29.92 3176 -1812.1178 -2220.1579 408.0401 319.59 -153.63 3177 -1815.3948 -2217.0766 401.6818 314.61 -239.18 3178 -1815.2526 -2210.9331 395.6805 309.91 -236.86 3179 -1817.6873 -2204.1247 386.4374 302.67 -241.13 3180 -1816.7529 -2199.1268 382.3739 299.48 -224.32 3181 -1816.7074 -2197.4583 380.7509 298.21 -265.74 3182 -1816.3626 -2199.3290 382.9664 299.95 -351.98 3183 -1817.5152 -2203.7803 386.2650 302.53 -492.66 3184 -1818.9495 -2209.1173 390.1679 305.59 -650.37 3185 -1815.4314 -2213.5624 398.1310 311.82 -765.13 3186 -1818.1824 -2215.7023 397.5199 311.35 -913.02 3187 -1820.2614 -2214.9214 394.6600 309.11 -988.18 3188 -1819.5877 -2211.6508 392.0630 307.07 -1000.89 3189 -1819.1547 -2206.9637 387.8090 303.74 -989.59 3190 -1818.9806 -2202.3488 383.3682 300.26 -960.21 3191 -1816.9955 -2199.3269 382.3314 299.45 -917.20 3192 -1814.7206 -2198.8554 384.1348 300.86 -893.66 3193 -1816.9035 -2200.8973 383.9938 300.75 -921.50 3194 -1819.4048 -2204.4421 385.0373 301.57 -945.33 3195 -1817.8262 -2207.9203 390.0941 305.53 -929.78 3196 -1816.4586 -2209.7565 393.2979 308.04 -898.79 3197 -1814.8562 -2209.0748 394.2186 308.76 -819.04 3198 -1814.9087 -2206.1401 391.2314 306.42 -707.95 3199 -1814.0559 -2202.1227 388.0668 303.94 -557.49 3200 -1814.1153 -2198.4389 384.3236 301.01 -411.27 3201 -1812.5903 -2196.1730 383.5827 300.43 -261.82 3202 -1811.5385 -2195.7535 384.2150 300.93 -139.49 3203 -1815.2835 -2196.9862 381.7028 298.96 -65.44 3204 -1817.5395 -2199.3870 381.8475 299.07 24.02 3205 -1819.8625 -2202.2996 382.4371 299.53 96.04 3206 -1822.8983 -2204.8260 381.9277 299.13 154.38 3207 -1823.6014 -2206.0482 382.4468 299.54 228.28 3208 -1826.8606 -2205.2977 378.4370 296.40 276.85 3209 -1827.6096 -2202.4952 374.8856 293.62 357.68 3210 -1827.1414 -2198.2243 371.0828 290.64 440.71 3211 -1829.5824 -2193.5313 363.9490 285.05 496.32 3212 -1829.5208 -2189.8107 360.2899 282.19 568.00 3213 -1827.4129 -2188.2739 360.8610 282.63 622.10 3214 -1826.3427 -2189.5084 363.1657 284.44 634.33 3215 -1829.4544 -2193.4842 364.0298 285.12 594.34 3216 -1826.9215 -2199.7617 372.8402 292.02 586.49 3217 -1829.3158 -2207.4391 378.1233 296.15 508.41 3218 -1829.7437 -2214.9979 385.2542 301.74 462.30 3219 -1828.8591 -2220.7877 391.9286 306.97 435.68 3220 -1831.5815 -2223.3197 391.7382 306.82 412.77 3221 -1832.2225 -2222.0260 389.8035 305.30 458.70 3222 -1833.8454 -2217.5111 383.6657 300.50 520.84 3223 -1834.7260 -2211.2412 376.5152 294.89 606.43 3224 -1833.6552 -2205.1013 371.4461 290.92 694.52 3225 -1835.4717 -2200.7735 365.3018 286.11 725.38 3226 -1838.1007 -2199.3302 361.2295 282.92 718.56 3227 -1841.5088 -2200.9412 359.4324 281.52 665.76 3228 -1841.4258 -2204.9623 363.5366 284.73 605.97 3229 -1842.0495 -2210.3035 368.2540 288.42 507.37 3230 -1839.0653 -2215.7806 376.7153 295.05 429.80 3231 -1839.2894 -2220.3458 381.0564 298.45 323.17 3232 -1839.8323 -2223.1644 383.3320 300.23 246.89 3233 -1839.8218 -2223.9430 384.1212 300.85 206.88 3234 -1840.8367 -2222.9754 382.1387 299.30 192.69 3235 -1839.9471 -2221.1123 381.1652 298.54 224.74 3236 -1840.6124 -2219.3411 378.7287 296.63 256.65 3237 -1836.2863 -2218.2954 382.0092 299.20 339.25 3238 -1837.4537 -2217.8495 380.3958 297.93 373.06 3239 -1835.9394 -2217.2445 381.3052 298.65 460.49 3240 -1837.3087 -2215.4155 378.1068 296.14 539.40 3241 -1835.9183 -2211.4634 375.5450 294.13 673.63 3242 -1835.8952 -2205.1881 369.2929 289.24 808.67 3243 -1834.7814 -2197.3875 362.6061 284.00 962.94 3244 -1835.6757 -2189.6859 354.0102 277.27 1082.04 3245 -1833.3940 -2184.0662 350.6722 274.65 1185.03 3246 -1833.4163 -2182.0526 348.6362 273.06 1190.39 3247 -1837.2123 -2184.2104 346.9981 271.78 1094.59 3248 -1833.9412 -2190.0077 356.0665 278.88 982.98 3249 -1834.0297 -2197.9454 363.9156 285.03 762.50 3250 -1836.3615 -2206.0394 369.6779 289.54 513.93 Average Values for the Last 250 Out of 3250 Dynamics Steps Simulation Time 6.5000 Picosecond Total Energy -1811.6613 Kcal/mole (+/- 12.5038) Potential Energy -2201.1905 Kcal/mole (+/- 12.1509) Kinetic Energy 389.5293 Kcal/mole (+/- 13.8431) Temperature 305.09 Kelvin (+/- 10.84) Pressure 786.22 Atmosphere (+/- 707.56) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3250 Dynamics Steps Current Time 6.5000 Picosecond Current Potential -2206.0394 Kcal/mole Current Kinetic 369.6779 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 13 Coordinate File anion.013 MD Step E Total E Potential E Kinetic Temp Pres 3251 -1835.8846 -2212.8837 376.9991 295.27 300.32 3252 -1835.8662 -2217.8479 381.9817 299.18 96.93 3253 -1837.3589 -2220.7811 383.4222 300.30 -82.60 3254 -1836.7850 -2221.8025 385.0175 301.55 -206.37 3255 -1836.5138 -2220.9937 384.4799 301.13 -305.15 3256 -1834.2818 -2218.3530 384.0713 300.81 -351.33 3257 -1830.2697 -2214.0025 383.7328 300.55 -352.93 3258 -1828.4020 -2208.3562 379.9541 297.59 -337.64 3259 -1823.4961 -2202.2860 378.7900 296.68 -261.76 3260 -1819.4077 -2196.8040 377.3963 295.58 -184.95 3261 -1820.4341 -2192.7440 372.3099 291.60 -137.10 3262 -1816.7146 -2190.6488 373.9342 292.87 -45.51 3263 -1816.5037 -2190.4985 373.9948 292.92 -9.81 3264 -1818.0508 -2191.8538 373.8029 292.77 10.64 3265 -1818.2536 -2194.1656 375.9120 294.42 32.93 3266 -1820.6209 -2196.7943 376.1734 294.63 23.24 3267 -1820.3197 -2199.0738 378.7541 296.65 33.13 3268 -1823.2412 -2200.4042 377.1630 295.40 8.25 3269 -1821.8554 -2200.4184 378.5630 296.50 29.12 3270 -1822.0188 -2199.0814 377.0626 295.32 27.71 3271 -1819.4519 -2196.6183 377.1663 295.40 57.18 3272 -1818.6127 -2193.4700 374.8574 293.60 68.02 3273 -1818.5613 -2190.2762 371.7149 291.13 79.71 3274 -1816.4046 -2187.8355 371.4309 290.91 99.91 3275 -1816.2137 -2186.7800 370.5662 290.24 78.21 3276 -1819.0042 -2187.3895 368.3854 288.53 17.12 3277 -1818.0165 -2189.6048 371.5883 291.04 -31.34 3278 -1817.8582 -2193.0248 375.1667 293.84 -119.09 3279 -1821.2806 -2197.0448 375.7642 294.31 -236.86 3280 -1820.5817 -2201.2012 380.6194 298.11 -308.94 3281 -1817.3132 -2205.1347 387.8215 303.75 -367.65 3282 -1816.3025 -2208.3320 392.0295 307.05 -433.31 3283 -1817.2033 -2210.2694 393.0661 307.86 -475.99 3284 -1818.4124 -2210.6277 392.2153 307.19 -481.03 3285 -1818.8497 -2209.3559 390.5062 305.85 -446.28 3286 -1820.9291 -2206.7199 385.7907 302.16 -397.61 3287 -1820.2601 -2203.3910 383.1309 300.08 -308.69 3288 -1817.9809 -2200.2093 382.2284 299.37 -222.33 3289 -1818.3853 -2197.8215 379.4362 297.18 -177.68 3290 -1819.4118 -2196.5901 377.1783 295.41 -150.06 3291 -1817.7753 -2196.5645 378.7892 296.68 -123.34 3292 -1816.6989 -2197.4519 380.7530 298.21 -125.71 3293 -1815.7775 -2198.7261 382.9486 299.93 -132.31 3294 -1817.8373 -2199.7888 381.9515 299.15 -153.27 3295 -1812.7862 -2200.1481 387.3619 303.39 -96.05 3296 -1807.9376 -2199.4179 391.4803 306.62 -37.99 3297 -1809.8864 -2197.4198 387.5333 303.52 7.57 3298 -1807.3941 -2194.6447 387.2507 303.30 139.61 3299 -1807.5111 -2191.9441 384.4329 301.10 257.37 3300 -1805.8396 -2190.1886 384.3491 301.03 399.84 3301 -1807.1079 -2190.0371 382.9292 299.92 502.31 3302 -1808.1885 -2191.7565 383.5680 300.42 588.39 3303 -1806.4462 -2195.0706 388.6244 304.38 659.58 3304 -1807.3583 -2198.9980 391.6397 306.74 674.24 3305 -1806.8289 -2202.1451 395.3162 309.62 698.67 3306 -1806.5067 -2203.3430 396.8363 310.81 727.54 3307 -1805.8338 -2202.0917 396.2578 310.36 783.55 3308 -1806.6433 -2198.7567 392.1134 307.11 850.44 3309 -1806.1509 -2194.2907 388.1398 304.00 943.48 3310 -1805.0317 -2189.6112 384.5795 301.21 1035.16 3311 -1805.8193 -2185.1684 379.3491 297.11 1103.92 3312 -1804.1111 -2181.0583 376.9472 295.23 1189.30 3313 -1804.1174 -2177.2817 373.1643 292.27 1244.35 3314 -1800.9470 -2174.1348 373.1878 292.29 1314.24 3315 -1804.7152 -2172.1485 367.4333 287.78 1299.52 3316 -1803.6740 -2171.8613 368.1873 288.37 1311.94 3317 -1803.0300 -2173.3080 370.2781 290.01 1268.93 3318 -1806.7533 -2175.8941 369.1408 289.12 1172.22 3319 -1805.4748 -2178.9887 373.5139 292.54 1113.58 3320 -1806.7978 -2182.1365 375.3387 293.97 1010.58 3321 -1807.3069 -2184.8906 377.5836 295.73 924.12 3322 -1804.5543 -2186.8420 382.2877 299.42 869.19 3323 -1810.2077 -2187.5505 377.3428 295.54 768.23 3324 -1809.9468 -2186.9964 377.0496 295.31 774.81 3325 -1810.6587 -2185.6700 375.0113 293.72 784.42 3326 -1809.7875 -2184.2768 374.4893 293.31 830.60 3327 -1811.5384 -2183.5482 372.0097 291.37 858.86 3328 -1815.9227 -2183.9587 368.0360 288.25 869.99 3329 -1817.1477 -2185.6126 368.4649 288.59 893.44 3330 -1815.6516 -2188.1454 372.4938 291.74 900.73 3331 -1814.6447 -2190.7778 376.1331 294.60 876.18 3332 -1813.9895 -2192.6756 378.6861 296.59 844.98 3333 -1816.0013 -2193.3640 377.3627 295.56 801.17 3334 -1816.0449 -2192.9671 376.9222 295.21 789.56 3335 -1814.0569 -2192.0627 378.0058 296.06 789.73 3336 -1814.4982 -2191.2724 376.7742 295.10 763.75 3337 -1817.5269 -2191.0390 373.5121 292.54 723.09 3338 -1815.8406 -2191.4793 375.6388 294.21 720.77 3339 -1817.2915 -2192.1984 374.9069 293.63 683.61 3340 -1815.8565 -2192.5526 376.6960 295.04 696.01 3341 -1813.8665 -2192.1203 378.2537 296.26 728.29 3342 -1813.8342 -2190.9361 377.1019 295.35 769.82 3343 -1808.8111 -2189.6244 380.8133 298.26 865.53 3344 -1805.3218 -2188.9649 383.6431 300.48 928.98 3345 -1803.8854 -2189.4577 385.5723 301.99 965.31 3346 -1803.2030 -2191.1587 387.9557 303.86 981.06 3347 -1804.1540 -2193.6508 389.4968 305.06 969.06 3348 -1804.4949 -2196.2244 391.7294 306.81 957.27 3349 -1803.2884 -2198.0836 394.7952 309.21 957.01 3350 -1806.6553 -2198.4886 391.8333 306.89 936.90 3351 -1808.2197 -2197.1478 388.9281 304.62 974.67 3352 -1805.0656 -2194.4613 389.3957 304.98 1069.64 3353 -1805.9219 -2191.3168 385.3950 301.85 1140.20 3354 -1807.2263 -2189.0162 381.7900 299.03 1222.40 3355 -1804.9929 -2188.8117 383.8188 300.61 1308.01 3356 -1805.2659 -2191.1748 385.9089 302.25 1324.48 3357 -1802.5450 -2195.5291 392.9841 307.79 1330.77 3358 -1804.7706 -2200.4419 395.6713 309.90 1264.92 3359 -1808.7266 -2204.1819 395.4552 309.73 1202.84 3360 -1814.2085 -2205.6225 391.4140 306.56 1157.59 3361 -1814.1406 -2204.6165 390.4759 305.83 1191.25 3362 -1817.1514 -2201.8720 384.7206 301.32 1217.38 3363 -1816.2016 -2198.7570 382.5554 299.63 1302.82 3364 -1816.2138 -2196.7039 380.4901 298.01 1364.18 3365 -1817.3175 -2196.4700 379.1525 296.96 1398.03 3366 -1817.4244 -2197.8180 380.3936 297.93 1408.96 3367 -1819.8727 -2199.6840 379.8113 297.48 1366.18 3368 -1819.8097 -2200.8816 381.0719 298.46 1323.31 3369 -1820.2580 -2200.7739 380.5159 298.03 1248.34 3370 -1826.0352 -2199.5039 373.4687 292.51 1123.05 3371 -1822.0894 -2197.9559 375.8664 294.39 1072.97 3372 -1821.9571 -2196.9486 374.9915 293.70 948.21 3373 -1820.1416 -2196.9149 376.7733 295.10 844.68 3374 -1816.2903 -2198.0239 381.7336 298.98 752.20 3375 -1818.5933 -2200.1521 381.5588 298.84 618.27 3376 -1816.4027 -2203.0924 386.6897 302.86 549.00 3377 -1817.9873 -2206.5532 388.5658 304.33 448.43 3378 -1819.8409 -2210.0584 390.2175 305.63 370.41 3379 -1819.9197 -2213.1407 393.2210 307.98 318.16 3380 -1812.9656 -2215.2558 402.2903 315.08 326.51 3381 -1812.9224 -2215.7787 402.8563 315.53 286.42 3382 -1809.4340 -2214.4467 405.0127 317.21 325.75 3383 -1807.0464 -2211.5939 404.5476 316.85 369.87 3384 -1806.6449 -2207.8382 401.1933 314.22 420.35 3385 -1807.1646 -2203.8811 396.7165 310.72 478.47 3386 -1809.4966 -2200.2651 390.7685 306.06 525.78 3387 -1811.0019 -2197.3718 386.3700 302.61 576.74 3388 -1812.4992 -2195.4370 382.9378 299.92 608.92 3389 -1815.7487 -2194.5129 378.7642 296.66 609.22 3390 -1813.2107 -2194.5027 381.2920 298.64 638.83 3391 -1817.9664 -2195.1078 377.1414 295.39 585.62 3392 -1818.5185 -2196.0874 377.5689 295.72 586.55 3393 -1817.5460 -2197.3520 379.8059 297.47 586.98 3394 -1816.8753 -2198.6676 381.7923 299.03 588.36 3395 -1816.3158 -2199.6884 383.3726 300.27 602.14 3396 -1814.5714 -2200.0330 385.4616 301.90 638.75 3397 -1815.4560 -2199.3877 383.9317 300.70 664.98 3398 -1815.9561 -2197.7126 381.7565 299.00 709.78 3399 -1816.4467 -2195.2885 378.8418 296.72 751.02 3400 -1815.4570 -2192.5838 377.1268 295.37 793.57 3401 -1817.4116 -2190.1060 372.6944 291.90 796.61 3402 -1817.6175 -2188.3262 370.7087 290.35 808.02 3403 -1821.0209 -2187.4592 366.4383 287.00 775.98 3404 -1822.6032 -2187.4026 364.7994 285.72 756.15 3405 -1816.8240 -2187.8300 371.0059 290.58 773.32 3406 -1813.9392 -2188.2210 374.2819 293.15 738.30 3407 -1815.1285 -2188.2305 373.1021 292.22 680.59 3408 -1815.3325 -2188.0525 372.7199 291.92 637.23 3409 -1814.7841 -2188.2051 373.4210 292.47 581.22 3410 -1816.3476 -2189.2175 372.8699 292.04 487.77 3411 -1818.3628 -2191.4535 373.0907 292.21 375.67 3412 -1816.6196 -2194.8521 378.2324 296.24 268.89 3413 -1814.2036 -2198.6326 384.4290 301.09 139.79 3414 -1815.3636 -2201.4379 386.0743 302.38 -8.07 3415 -1814.4179 -2202.1385 387.7207 303.67 -94.09 3416 -1812.2953 -2200.4723 388.1770 304.03 -135.59 3417 -1814.4302 -2197.0430 382.6128 299.67 -171.05 3418 -1815.1762 -2193.0564 377.8802 295.96 -153.50 3419 -1815.6523 -2189.5971 373.9447 292.88 -126.87 3420 -1815.1970 -2187.1458 371.9489 291.32 -91.38 3421 -1817.8915 -2185.5866 367.6951 287.99 -80.70 3422 -1817.4444 -2184.5747 367.1304 287.54 -32.62 3423 -1815.1739 -2183.7926 368.6187 288.71 23.12 3424 -1814.7771 -2183.0462 368.2691 288.44 65.16 3425 -1816.5629 -2182.3882 365.8253 286.52 100.81 3426 -1816.2378 -2182.0495 365.8118 286.51 153.17 3427 -1817.7093 -2182.1378 364.4285 285.43 174.53 3428 -1816.7279 -2182.5121 365.7842 286.49 210.47 3429 -1818.0697 -2182.7958 364.7261 285.66 218.20 3430 -1817.3379 -2182.5612 365.2233 286.05 252.27 3431 -1815.4104 -2181.5901 366.1797 286.80 293.20 3432 -1815.7970 -2179.9745 364.1775 285.23 316.58 3433 -1815.5556 -2178.2815 362.7260 284.09 346.48 3434 -1814.0637 -2177.4346 363.3709 284.60 362.78 3435 -1815.4136 -2178.3805 362.9669 284.28 321.50 3436 -1815.8559 -2181.8298 365.9739 286.64 254.76 3437 -1815.6696 -2187.9543 372.2848 291.58 145.98 3438 -1817.6251 -2196.1309 378.5058 296.45 -14.30 3439 -1813.8118 -2205.0333 391.2215 306.41 -141.56 3440 -1812.5337 -2212.9567 400.4230 313.62 -296.13 3441 -1813.5970 -2218.1745 404.5775 316.87 -418.39 3442 -1811.4518 -2219.7968 408.3450 319.82 -453.75 3443 -1810.8139 -2217.8970 407.0831 318.84 -457.19 3444 -1807.3980 -2213.3750 405.9770 317.97 -396.29 3445 -1806.7591 -2207.6163 400.8572 313.96 -348.75 3446 -1808.2888 -2202.0829 393.7941 308.43 -312.18 3447 -1809.8999 -2197.8926 387.9927 303.88 -289.27 3448 -1808.5875 -2195.4597 386.8722 303.01 -270.15 3449 -1809.0150 -2194.4004 385.3854 301.84 -290.29 3450 -1804.9443 -2193.8272 388.8829 304.58 -272.77 3451 -1805.3585 -2192.6811 387.3226 303.36 -285.96 3452 -1807.1557 -2190.2756 383.1199 300.07 -263.14 3453 -1808.6222 -2186.7941 378.1719 296.19 -204.41 3454 -1809.1551 -2183.2048 374.0497 292.96 -124.33 3455 -1809.8177 -2180.8392 371.0215 290.59 -52.17 3456 -1811.1486 -2180.8177 369.6691 289.53 -6.61 3457 -1810.1581 -2183.5361 373.3780 292.44 26.35 3458 -1811.9869 -2188.3916 376.4047 294.81 4.46 3459 -1812.0297 -2193.9683 381.9386 299.14 -4.21 3460 -1811.3621 -2198.6262 387.2641 303.31 -1.42 3461 -1805.7852 -2201.0173 395.2320 309.55 66.04 3462 -1806.1294 -2200.5451 394.4158 308.91 117.35 3463 -1804.6606 -2197.7582 393.0976 307.88 239.32 3464 -1803.5703 -2194.2346 390.6643 305.98 365.00 3465 -1805.3077 -2191.8144 386.5067 302.72 452.42 3466 -1805.5799 -2191.9242 386.3443 302.59 513.59 3467 -1808.8919 -2194.9684 386.0765 302.38 490.91 3468 -1809.5290 -2200.1712 390.6422 305.96 451.65 3469 -1811.9660 -2205.8344 393.8684 308.49 369.64 3470 -1812.1016 -2209.8417 397.7402 311.52 323.77 3471 -1812.5264 -2210.4997 397.9732 311.70 308.96 3472 -1812.3223 -2207.1529 394.8306 309.24 357.03 3473 -1810.8010 -2200.4914 389.6904 305.21 464.78 3474 -1805.6056 -2192.1595 386.5539 302.76 623.70 3475 -1803.0343 -2183.9803 380.9460 298.36 751.74 3476 -1802.6921 -2177.5250 374.8329 293.58 849.74 3477 -1803.6804 -2173.8046 370.1242 289.89 904.39 3478 -1806.5876 -2173.1273 366.5397 287.08 900.22 3479 -1806.4755 -2175.1583 368.6829 288.76 877.04 3480 -1806.1260 -2178.9974 372.8714 292.04 808.23 3481 -1803.4983 -2183.3445 379.8462 297.50 737.01 3482 -1803.9103 -2186.8294 382.9191 299.91 640.54 3483 -1803.6472 -2188.4207 384.7735 301.36 585.25 3484 -1807.1580 -2187.8317 380.6737 298.15 536.10 3485 -1813.7718 -2185.6128 371.8410 291.23 509.83 3486 -1816.9266 -2183.0095 366.0829 286.72 532.03 3487 -1818.9974 -2181.3209 362.3235 283.78 542.06 3488 -1822.2142 -2181.4500 359.2358 281.36 520.24 3489 -1815.8740 -2183.7177 367.8436 288.10 545.26 3490 -1817.6821 -2187.5743 369.8922 289.71 456.81 3491 -1819.4164 -2191.8178 372.4014 291.67 389.70 3492 -1823.2136 -2195.3434 372.1298 291.46 311.09 3493 -1822.3284 -2197.3530 375.0246 293.73 286.17 3494 -1822.9987 -2197.5122 374.5135 293.33 252.53 3495 -1821.7846 -2195.9648 374.1801 293.07 261.78 3496 -1821.9398 -2193.3072 371.3674 290.86 277.06 3497 -1822.1366 -2190.3505 368.2139 288.39 312.99 3498 -1818.6322 -2187.8737 369.2415 289.20 381.22 3499 -1819.4666 -2186.3050 366.8384 287.32 405.10 3500 -1823.1522 -2185.7817 362.6295 284.02 421.44 Average Values for the Last 250 Out of 3500 Dynamics Steps Simulation Time 7.0000 Picosecond Total Energy -1813.8967 Kcal/mole (+/- 6.8049) Potential Energy -2194.3766 Kcal/mole (+/- 10.0169) Kinetic Energy 380.4799 Kcal/mole (+/- 9.8338) Temperature 298.00 Kelvin (+/- 7.70) Pressure 425.39 Atmosphere (+/- 492.11) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3500 Dynamics Steps Current Time 7.0000 Picosecond Current Potential -2185.7817 Kcal/mole Current Kinetic 362.6295 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 14 Coordinate File anion.014 MD Step E Total E Potential E Kinetic Temp Pres 3501 -1823.9121 -2186.2532 362.3411 283.79 463.12 3502 -1826.1510 -2187.3431 361.1920 282.89 477.76 3503 -1825.4601 -2188.4911 363.0310 284.33 515.97 3504 -1824.3553 -2189.2820 364.9267 285.82 546.51 3505 -1821.4168 -2189.6183 368.2016 288.38 587.67 3506 -1822.6876 -2189.7504 367.0628 287.49 585.64 3507 -1821.6859 -2190.2115 368.5256 288.64 597.36 3508 -1822.4205 -2191.5408 369.1203 289.10 560.55 3509 -1824.9496 -2193.9499 369.0003 289.01 488.64 3510 -1821.3594 -2197.2807 375.9213 294.43 445.22 3511 -1822.1735 -2200.9600 378.7866 296.67 341.60 3512 -1826.4439 -2204.3739 377.9300 296.00 242.05 3513 -1827.7628 -2207.5871 379.8243 297.49 197.07 3514 -1828.5246 -2211.1546 382.6301 299.68 161.42 3515 -1827.9478 -2215.4763 387.5285 303.52 142.34 3516 -1829.1190 -2220.3241 391.2051 306.40 113.53 3517 -1828.6723 -2224.7119 396.0397 310.19 118.61 3518 -1826.7974 -2227.3174 400.5200 313.70 158.30 3519 -1829.2284 -2227.1077 397.8793 311.63 204.77 3520 -1829.1984 -2224.0532 394.8548 309.26 327.50 3521 -1825.9841 -2219.1001 393.1160 307.90 491.15 3522 -1828.5865 -2213.5322 384.9457 301.50 609.58 3523 -1826.3821 -2208.6599 382.2778 299.41 771.77 3524 -1827.9809 -2205.1285 377.1476 295.39 865.00 3525 -1826.5856 -2202.7690 376.1834 294.63 969.55 3526 -1826.4389 -2200.7832 374.3442 293.19 1041.99 3527 -1827.2995 -2198.2974 370.9978 290.57 1114.52 3528 -1824.9657 -2195.0203 370.0546 289.83 1223.44 3529 -1825.8722 -2191.3171 365.4449 286.22 1306.17 3530 -1824.6315 -2188.1299 363.4984 284.70 1413.41 3531 -1824.1182 -2186.5724 362.4541 283.88 1491.77 3532 -1825.7286 -2187.4944 361.7658 283.34 1531.04 3533 -1824.9322 -2191.1673 366.2351 286.84 1563.85 3534 -1824.3502 -2196.9576 372.6075 291.83 1562.41 3535 -1823.4305 -2203.3352 379.9047 297.55 1558.36 3536 -1824.4133 -2208.4505 384.0373 300.79 1555.75 3537 -1828.5970 -2210.8293 382.2322 299.37 1570.64 3538 -1825.4722 -2209.9363 384.4641 301.12 1688.62 3539 -1824.7582 -2206.0057 381.2475 298.60 1796.40 3540 -1821.4486 -2199.8923 378.4437 296.41 1955.14 3541 -1821.1182 -2192.7950 371.6768 291.11 2086.47 3542 -1820.2052 -2185.8915 365.6863 286.41 2216.72 3543 -1821.0952 -2180.0737 358.9786 281.16 2300.52 3544 -1819.9650 -2176.0691 356.1041 278.91 2364.74 3545 -1818.1188 -2174.3922 356.2734 279.04 2380.85 3546 -1819.2817 -2175.0000 355.7183 278.61 2332.05 3547 -1818.5114 -2177.1463 358.6348 280.89 2283.02 3548 -1817.3429 -2179.6910 362.3481 283.80 2225.50 3549 -1816.7619 -2181.7426 364.9807 285.86 2174.67 3550 -1815.0487 -2183.2317 368.1830 288.37 2147.33 3551 -1819.2903 -2184.7874 365.4970 286.26 2074.43 3552 -1818.6629 -2187.2975 368.6346 288.72 2041.82 3553 -1819.3765 -2191.3090 371.9325 291.31 1951.21 3554 -1819.8801 -2196.6442 376.7641 295.09 1834.91 3555 -1822.7728 -2202.6368 379.8640 297.52 1677.25 3556 -1822.9633 -2208.3352 385.3719 301.83 1539.37 3557 -1818.0031 -2212.7214 394.7183 309.15 1435.13 3558 -1820.5785 -2214.7231 394.1446 308.70 1281.74 3559 -1822.1349 -2213.6967 391.5618 306.68 1204.07 3560 -1820.2337 -2209.7971 389.5634 305.11 1193.83 3561 -1824.8110 -2203.6944 378.8834 296.75 1170.15 3562 -1821.5384 -2196.7417 375.2033 293.87 1260.85 3563 -1818.4579 -2190.2804 371.8226 291.22 1339.64 3564 -1817.3563 -2185.3314 367.9751 288.21 1408.54 3565 -1816.8051 -2182.6580 365.8529 286.54 1471.13 3566 -1817.2466 -2182.6857 365.4391 286.22 1508.32 3567 -1814.1746 -2185.3466 371.1719 290.71 1546.56 3568 -1813.4073 -2189.9015 376.4942 294.88 1531.40 3569 -1813.9302 -2195.0564 381.1262 298.51 1503.47 3570 -1813.5526 -2199.4819 385.9293 302.27 1491.65 3571 -1814.1687 -2202.2086 388.0399 303.92 1486.95 3572 -1813.8569 -2202.9312 389.0742 304.73 1511.86 3573 -1813.7765 -2202.0064 388.2299 304.07 1544.14 3574 -1815.8349 -2200.1217 384.2868 300.98 1563.24 3575 -1816.6936 -2198.0458 381.3522 298.68 1590.07 3576 -1814.4886 -2196.3771 381.8885 299.10 1619.94 3577 -1816.5599 -2195.3674 378.8075 296.69 1594.95 3578 -1813.9732 -2195.1110 381.1378 298.52 1609.32 3579 -1810.9026 -2195.5069 384.6044 301.23 1603.24 3580 -1811.9744 -2196.1881 384.2137 300.92 1568.55 3581 -1812.3545 -2196.8667 384.5122 301.16 1563.70 3582 -1811.1098 -2197.4963 386.3865 302.63 1578.24 3583 -1811.8699 -2198.1845 386.3145 302.57 1580.17 3584 -1809.1031 -2199.1575 390.0543 305.50 1615.76 3585 -1807.6676 -2200.5253 392.8577 307.69 1625.54 3586 -1805.2898 -2202.0796 396.7898 310.77 1645.72 3587 -1806.8607 -2203.3038 396.4431 310.50 1643.29 3588 -1808.0182 -2203.4880 395.4698 309.74 1680.98 3589 -1807.5053 -2201.9543 394.4490 308.94 1763.37 3590 -1807.4148 -2198.1751 390.7603 306.05 1879.74 3591 -1808.9664 -2192.0682 383.1018 300.05 2030.81 3592 -1807.0879 -2184.3100 377.2221 295.45 2247.18 3593 -1807.1036 -2176.2193 369.1157 289.10 2451.47 3594 -1803.7214 -2169.5557 365.8343 286.53 2670.28 3595 -1803.1919 -2165.7785 362.5865 283.99 2812.87 3596 -1801.2728 -2165.5810 364.3082 285.33 2914.03 3597 -1803.5302 -2168.7016 365.1714 286.01 2916.48 3598 -1805.9561 -2174.2181 368.2621 288.43 2876.37 3599 -1807.3532 -2181.0550 373.7018 292.69 2800.36 3600 -1806.8064 -2188.1457 381.3393 298.67 2704.08 3601 -1804.4980 -2194.4804 389.9824 305.44 2597.97 3602 -1803.9287 -2199.1345 395.2058 309.53 2474.98 3603 -1804.7920 -2201.4525 396.6605 310.67 2368.70 3604 -1807.0011 -2201.2987 394.2976 308.82 2292.20 3605 -1808.1048 -2199.0765 390.9717 306.22 2265.65 3606 -1809.0560 -2195.5059 386.4499 302.68 2267.27 3607 -1807.7863 -2191.4525 383.6662 300.50 2303.57 3608 -1810.0228 -2187.8379 377.8151 295.91 2312.28 3609 -1811.8849 -2185.5939 373.7091 292.70 2323.71 3610 -1809.0170 -2185.3409 376.3238 294.74 2340.22 3611 -1814.0121 -2186.9947 372.9825 292.13 2253.74 3612 -1814.1932 -2189.9846 375.7914 294.33 2200.66 3613 -1816.2134 -2193.5291 377.3157 295.52 2096.96 3614 -1816.7156 -2196.6947 379.9791 297.61 2000.64 3615 -1815.3622 -2198.7045 383.3422 300.24 1912.95 3616 -1813.7748 -2198.9459 385.1711 301.67 1834.19 3617 -1813.3829 -2197.1856 383.8026 300.60 1771.46 3618 -1812.4100 -2193.8793 381.4693 298.77 1745.71 3619 -1812.6045 -2190.1374 377.5329 295.69 1729.72 3620 -1810.4421 -2187.3308 376.8887 295.19 1738.53 3621 -1812.1730 -2186.4494 374.2764 293.14 1700.45 3622 -1809.9403 -2187.8401 377.8998 295.98 1686.51 3623 -1808.2903 -2191.1817 382.8914 299.89 1636.25 3624 -1805.6566 -2195.6061 389.9495 305.42 1584.03 3625 -1807.7413 -2200.0211 392.2798 307.24 1494.34 3626 -1806.7188 -2203.4361 396.7174 310.72 1453.81 3627 -1810.8114 -2205.2012 394.3898 308.89 1382.05 3628 -1809.3999 -2205.0764 395.6765 309.90 1387.55 3629 -1811.9620 -2203.2642 391.3022 306.48 1359.57 3630 -1815.0929 -2200.4155 385.3225 301.79 1351.00 3631 -1814.4597 -2197.6872 383.2275 300.15 1365.79 3632 -1811.2601 -2196.2319 384.9719 301.52 1364.38 3633 -1813.7815 -2196.7527 382.9712 299.95 1284.70 3634 -1812.7141 -2199.3655 386.6515 302.83 1222.16 3635 -1813.4681 -2203.4139 389.9459 305.41 1113.55 3636 -1813.0766 -2207.4842 394.4076 308.91 1019.63 3637 -1812.7140 -2210.0044 397.2904 311.17 942.60 3638 -1811.9174 -2209.8413 397.9239 311.66 905.95 3639 -1808.2808 -2206.7977 398.5169 312.13 928.79 3640 -1809.1282 -2201.6102 392.4820 307.40 943.10 3641 -1813.3441 -2195.8898 382.5456 299.62 962.84 3642 -1814.2563 -2191.6814 377.4251 295.61 1002.86 3643 -1812.9277 -2190.4491 377.5214 295.68 1009.90 3644 -1811.1338 -2192.3829 381.2491 298.60 969.87 3645 -1810.0223 -2196.3848 386.3625 302.61 894.66 3646 -1810.5309 -2200.7151 390.1842 305.60 807.66 3647 -1812.8344 -2203.8876 391.0533 306.28 735.74 3648 -1812.9182 -2205.2147 392.2965 307.25 721.77 3649 -1814.3152 -2204.7576 390.4424 305.80 729.07 3650 -1816.3927 -2203.1643 386.7715 302.93 768.52 3651 -1815.8656 -2201.5669 385.7013 302.09 844.39 3652 -1818.5226 -2201.1447 382.6221 299.68 881.27 3653 -1819.3234 -2202.6901 383.3668 300.26 916.71 3654 -1820.7969 -2206.1107 385.3138 301.79 908.58 3655 -1818.4976 -2210.2161 391.7185 306.80 909.01 3656 -1817.6445 -2213.2218 395.5773 309.82 891.84 3657 -1818.6655 -2213.6995 395.0340 309.40 900.36 3658 -1817.5792 -2211.4648 393.8856 308.50 975.42 3659 -1815.5451 -2207.5120 391.9668 307.00 1084.34 3660 -1816.6461 -2203.4491 386.8030 302.95 1178.74 3661 -1817.7025 -2200.8627 383.1602 300.10 1267.07 3662 -1816.9464 -2200.5620 383.6156 300.46 1330.79 3663 -1819.5500 -2202.1879 382.6379 299.69 1325.94 3664 -1820.3096 -2204.5680 384.2584 300.96 1321.69 3665 -1818.2693 -2206.3901 388.1207 303.98 1325.13 3666 -1818.0984 -2206.6799 388.5814 304.35 1315.20 3667 -1819.9510 -2205.1989 385.2480 301.73 1314.36 3668 -1815.3934 -2202.4325 387.0391 303.14 1379.22 3669 -1813.6323 -2198.9383 385.3060 301.78 1407.36 3670 -1813.7383 -2195.1795 381.4412 298.75 1435.18 3671 -1813.6639 -2191.6547 377.9908 296.05 1467.98 3672 -1814.7694 -2188.7931 374.0237 292.94 1483.35 3673 -1815.8010 -2186.9019 371.1009 290.65 1490.75 3674 -1815.3722 -2186.1572 370.7851 290.41 1491.62 3675 -1814.8161 -2186.5943 371.7782 291.18 1469.67 3676 -1813.5296 -2188.1568 374.6272 293.42 1432.88 3677 -1812.3845 -2190.6967 378.3122 296.30 1371.89 3678 -1811.9287 -2193.9050 381.9763 299.17 1285.37 3679 -1810.3692 -2197.2816 386.9124 303.04 1190.95 3680 -1809.4093 -2200.1622 390.7529 306.05 1077.52 3681 -1809.8359 -2201.9187 392.0828 307.09 955.93 3682 -1809.8542 -2202.3043 392.4500 307.38 847.95 3683 -1810.9215 -2201.5186 390.5971 305.92 738.77 3684 -1811.3440 -2200.0589 388.7149 304.45 644.76 3685 -1811.3618 -2198.5541 387.1923 303.26 556.19 3686 -1810.8144 -2197.6897 386.8753 303.01 474.32 3687 -1813.9116 -2198.1804 384.2688 300.97 366.06 3688 -1814.3032 -2200.6133 386.3102 302.57 284.59 3689 -1815.4430 -2204.9480 389.5050 305.07 179.03 3690 -1815.2042 -2210.0732 394.8690 309.27 87.15 3691 -1813.9114 -2214.0306 400.1192 313.38 24.19 3692 -1819.1978 -2214.7997 395.6019 309.84 -33.74 3693 -1819.8282 -2211.6342 391.8060 306.87 33.06 3694 -1819.2534 -2205.5361 386.2828 302.54 143.27 3695 -1817.6520 -2198.6467 380.9946 298.40 272.68 3696 -1819.5513 -2193.3527 373.8015 292.77 350.86 3697 -1816.9847 -2191.5044 374.5197 293.33 422.31 3698 -1816.6774 -2193.7493 377.0718 295.33 404.85 3699 -1818.0457 -2199.4386 381.3930 298.71 336.98 3700 -1817.3631 -2206.9836 389.6205 305.16 266.11 3701 -1820.3206 -2214.3392 394.0185 308.60 167.25 3702 -1821.0866 -2219.6800 398.5933 312.19 126.00 3703 -1823.1768 -2222.0812 398.9044 312.43 108.66 3704 -1823.1554 -2221.5234 398.3680 312.01 150.56 3705 -1826.8437 -2218.6555 391.8118 306.88 189.21 3706 -1823.2180 -2214.5363 391.3183 306.49 310.21 3707 -1824.9435 -2210.1625 385.2191 301.71 373.04 3708 -1825.8267 -2206.3615 380.5347 298.04 456.73 3709 -1824.0921 -2203.6733 379.5813 297.30 545.92 3710 -1825.5375 -2202.2408 376.7033 295.04 590.46 3711 -1826.6043 -2202.0542 375.4499 294.06 633.38 3712 -1826.7510 -2203.0540 376.3030 294.73 663.64 3713 -1828.9987 -2205.0579 376.0592 294.54 657.80 3714 -1826.9951 -2207.8245 380.8294 298.27 674.17 3715 -1827.2950 -2211.0285 383.7335 300.55 650.44 3716 -1825.8159 -2214.2317 388.4157 304.22 648.45 3717 -1827.4597 -2217.0229 389.5632 305.11 630.19 3718 -1830.9585 -2219.1028 388.1443 304.00 630.38 3719 -1829.0273 -2220.4562 391.4289 306.58 697.82 3720 -1830.8374 -2221.0569 390.2196 305.63 738.81 3721 -1830.7201 -2220.7244 390.0044 305.46 821.02 3722 -1832.6690 -2219.1470 386.4780 302.70 891.37 3723 -1829.2949 -2215.9346 386.6396 302.82 1014.15 3724 -1831.2715 -2210.7811 379.5096 297.24 1087.75 3725 -1830.1905 -2204.0123 373.8218 292.79 1207.15 3726 -1830.4415 -2196.7083 366.2669 286.87 1299.87 3727 -1829.7081 -2190.4605 360.7524 282.55 1382.37 3728 -1830.5073 -2186.8044 356.2971 279.06 1410.45 3729 -1829.7140 -2186.7050 356.9911 279.60 1402.99 3730 -1830.2132 -2190.2209 360.0077 281.97 1325.94 3731 -1829.6825 -2196.5155 366.8330 287.31 1213.59 3732 -1827.7548 -2204.1360 376.3812 294.79 1077.29 3733 -1826.8188 -2211.3343 384.5155 301.16 921.78 3734 -1826.2712 -2216.5543 390.2832 305.68 783.72 3735 -1830.0159 -2218.9415 388.9256 304.61 652.85 3736 -1829.0811 -2218.6541 389.5730 305.12 615.50 3737 -1829.1731 -2216.6425 387.4694 303.47 596.57 3738 -1827.3493 -2214.1253 386.7760 302.93 627.96 3739 -1829.1106 -2212.1390 383.0284 300.00 647.02 3740 -1829.2832 -2211.2768 381.9936 299.19 696.54 3741 -1825.6721 -2211.5614 385.8893 302.24 761.92 3742 -1824.9559 -2212.3690 387.4131 303.43 783.88 3743 -1823.2690 -2212.7854 389.5164 305.08 816.20 3744 -1823.8697 -2212.0879 388.2182 304.06 829.52 3745 -1823.9583 -2210.1096 386.1513 302.44 862.49 3746 -1824.2016 -2207.4023 383.2007 300.13 902.22 3747 -1824.2940 -2205.0390 380.7450 298.21 946.32 3748 -1821.0484 -2204.1442 383.0958 300.05 1003.40 3749 -1820.3490 -2205.1652 384.8162 301.40 1012.45 3750 -1821.8988 -2207.6079 385.7091 302.10 999.78 Average Values for the Last 250 Out of 3750 Dynamics Steps Simulation Time 7.5000 Picosecond Total Energy -1818.2386 Kcal/mole (+/- 7.3116) Potential Energy -2199.9239 Kcal/mole (+/- 11.5337) Kinetic Energy 381.6852 Kcal/mole (+/- 10.2934) Temperature 298.94 Kelvin (+/- 8.06) Pressure 1219.41 Atmosphere (+/- 666.66) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 3750 Dynamics Steps Current Time 7.5000 Picosecond Current Potential -2207.6079 Kcal/mole Current Kinetic 385.7091 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 15 Coordinate File anion.015 MD Step E Total E Potential E Kinetic Temp Pres 3751 -1820.4846 -2210.4675 389.9829 305.44 1010.71 3752 -1822.0145 -2212.7091 390.6946 306.00 990.04 3753 -1823.1602 -2213.5781 390.4179 305.78 985.06 3754 -1823.2257 -2212.7033 389.4776 305.05 988.85 3755 -1819.7126 -2210.0173 390.3047 305.69 1016.99 3756 -1823.5081 -2205.8767 382.3686 299.48 980.15 3757 -1827.9053 -2201.4180 373.5127 292.54 958.74 3758 -1830.0687 -2198.1194 368.0507 288.27 931.60 3759 -1826.7249 -2196.8189 370.0940 289.87 903.43 3760 -1827.0845 -2197.1866 370.1021 289.87 806.01 3761 -1824.0821 -2198.1738 374.0917 293.00 744.14 3762 -1824.0451 -2198.8256 374.7804 293.54 663.32 3763 -1823.2277 -2198.8332 375.6054 294.18 618.08 3764 -1822.4151 -2198.5617 376.1466 294.61 580.64 3765 -1822.2433 -2198.4862 376.2429 294.68 536.82 3766 -1823.0665 -2198.8341 375.7676 294.31 478.53 3767 -1822.8672 -2199.5561 376.6888 295.03 420.83 3768 -1823.4584 -2200.4431 376.9847 295.26 349.10 3769 -1821.6347 -2201.2839 379.6493 297.35 299.70 3770 -1821.4675 -2201.9360 380.4685 297.99 237.15 3771 -1824.0715 -2202.3848 378.3133 296.30 170.39 3772 -1824.2466 -2202.8635 378.6169 296.54 138.64 3773 -1823.3738 -2203.6609 380.2871 297.85 110.68 3774 -1820.0821 -2204.8574 384.7752 301.36 100.13 3775 -1823.7535 -2206.2041 382.4506 299.54 38.54 3776 -1825.5059 -2207.3406 381.8347 299.06 27.98 3777 -1825.3244 -2208.0225 382.6982 299.74 41.42 3778 -1827.1546 -2208.0606 380.9059 298.33 52.66 3779 -1827.5206 -2207.4604 379.9399 297.58 99.30 3780 -1827.6028 -2206.3942 378.7914 296.68 157.52 3781 -1827.8304 -2205.1228 377.2924 295.50 224.40 3782 -1829.3361 -2203.9813 374.6452 293.43 287.27 3783 -1829.8028 -2203.1787 373.3759 292.44 359.10 3784 -1829.8331 -2202.4913 372.6582 291.87 424.64 3785 -1830.7915 -2201.2926 370.5012 290.18 481.60 3786 -1829.9653 -2199.0625 369.0972 289.08 561.22 3787 -1826.6381 -2195.8030 369.1648 289.14 660.17 3788 -1824.1471 -2192.0212 367.8741 288.13 746.91 3789 -1822.5812 -2188.4755 365.8943 286.58 825.20 3790 -1821.6684 -2185.8181 364.1497 285.21 891.95 3791 -1821.0306 -2184.4242 363.3936 284.62 947.21 3792 -1820.3662 -2184.4827 364.1165 285.18 991.45 3793 -1818.6329 -2186.0652 367.4322 287.78 1029.41 3794 -1820.4133 -2189.0291 368.6158 288.71 1023.13 3795 -1820.2305 -2192.9868 372.7563 291.95 1025.01 3796 -1817.2316 -2197.2706 380.0390 297.65 1021.16 3797 -1816.6645 -2200.8285 384.1640 300.89 981.08 3798 -1817.8333 -2202.7285 384.8951 301.46 941.11 3799 -1816.2738 -2202.9296 386.6558 302.84 935.27 3800 -1819.7035 -2202.2864 382.5829 299.65 882.00 3801 -1819.3549 -2202.0556 382.7008 299.74 853.41 3802 -1823.0231 -2203.0788 380.0557 297.67 748.81 3803 -1822.2457 -2205.3447 383.0990 300.05 656.92 3804 -1821.9283 -2208.1324 386.2041 302.48 525.39 3805 -1823.1173 -2210.3760 387.2587 303.31 387.11 3806 -1823.3677 -2211.3813 388.0136 303.90 284.28 3807 -1818.5115 -2211.1925 392.6810 307.56 247.73 3808 -1818.4986 -2210.4253 391.9267 306.97 189.71 3809 -1821.1256 -2209.9694 388.8438 304.55 150.17 3810 -1821.4179 -2210.4663 389.0484 304.71 141.57 3811 -1825.5381 -2211.6611 386.1230 302.42 96.89 3812 -1827.4103 -2212.5259 385.1156 301.63 88.84 3813 -1828.6121 -2211.9005 383.2884 300.20 101.19 3814 -1828.1898 -2209.1186 380.9288 298.35 161.36 3815 -1830.8673 -2204.5030 373.6357 292.64 234.98 3816 -1831.9380 -2199.4878 367.5498 287.87 355.63 3817 -1831.9821 -2196.0341 364.0520 285.13 474.70 3818 -1831.5861 -2195.7287 364.1426 285.20 558.99 3819 -1835.6875 -2199.0155 363.3280 284.57 554.43 3820 -1833.8242 -2204.9177 371.0935 290.65 550.90 3821 -1832.2802 -2211.3288 379.0486 296.88 487.88 3822 -1832.0820 -2215.6802 383.5981 300.44 414.98 3823 -1829.2401 -2216.1979 386.9577 303.07 396.85 3824 -1830.8840 -2212.5471 381.6631 298.93 384.00 3825 -1833.6118 -2206.0537 372.4419 291.70 420.00 3826 -1833.9100 -2199.2378 365.3279 286.13 489.02 3827 -1835.8090 -2194.6009 358.7919 281.01 514.97 3828 -1834.2909 -2193.6841 359.3932 281.48 522.42 3829 -1836.9409 -2196.4414 359.5006 281.57 434.47 3830 -1837.3963 -2201.4403 364.0440 285.13 339.87 3831 -1836.5513 -2206.6730 370.1217 289.89 236.38 3832 -1837.5594 -2210.3444 372.7850 291.97 130.71 3833 -1834.4560 -2211.6888 377.2328 295.46 90.79 3834 -1830.4057 -2211.1111 380.7054 298.18 71.51 3835 -1830.2189 -2209.6589 379.4400 297.19 38.37 3836 -1828.8385 -2208.5022 379.6637 297.36 27.90 3837 -1827.4104 -2208.2945 380.8842 298.32 5.81 3838 -1827.7820 -2208.8997 381.1177 298.50 -33.77 3839 -1829.0278 -2209.6881 380.6603 298.14 -67.35 3840 -1828.9296 -2209.9921 381.0626 298.46 -69.35 3841 -1829.4449 -2209.3841 379.9391 297.58 -50.05 3842 -1827.4134 -2207.8762 380.4628 297.99 24.53 3843 -1829.0691 -2205.9439 376.8748 295.18 95.99 3844 -1828.8419 -2204.3638 375.5218 294.12 214.31 3845 -1829.0510 -2203.6934 374.6424 293.43 331.56 3846 -1826.3935 -2203.8524 377.4589 295.63 472.41 3847 -1827.4123 -2204.1385 376.7262 295.06 582.42 3848 -1827.2834 -2203.6797 376.3962 294.80 723.47 3849 -1828.8132 -2201.9505 373.1373 292.25 859.70 3850 -1828.5537 -2199.0365 370.4828 290.17 1017.76 3851 -1829.6167 -2195.6470 366.0304 286.68 1149.77 3852 -1824.0566 -2192.9774 368.9207 288.95 1304.93 3853 -1823.8172 -2192.2186 368.4014 288.54 1354.45 3854 -1825.8107 -2194.1325 368.3218 288.48 1346.21 3855 -1825.3899 -2198.6579 373.2680 292.35 1300.07 3856 -1828.2619 -2204.7410 376.4791 294.87 1174.14 3857 -1825.8703 -2210.8049 384.9346 301.49 1073.60 3858 -1826.1289 -2215.4391 389.3102 304.92 939.73 3859 -1822.8555 -2217.6688 394.8133 309.23 867.07 3860 -1825.7741 -2217.1790 391.4049 306.56 779.85 3861 -1825.6028 -2214.3196 388.7169 304.45 784.51 3862 -1822.1776 -2210.0131 387.8355 303.76 842.63 3863 -1824.1117 -2205.3715 381.2599 298.61 880.31 3864 -1824.9621 -2201.6903 376.7282 295.06 957.69 3865 -1827.0454 -2199.9898 372.9443 292.10 1020.43 3866 -1825.8313 -2200.5951 374.7637 293.52 1099.67 3867 -1825.9432 -2202.9703 377.0271 295.30 1146.23 3868 -1825.2542 -2205.8741 380.6199 298.11 1196.16 3869 -1827.6451 -2207.8012 380.1561 297.75 1222.47 3870 -1830.1450 -2207.5448 377.3998 295.59 1266.15 3871 -1827.2856 -2204.7433 377.4577 295.63 1354.60 3872 -1828.1549 -2199.8053 371.6504 291.08 1398.15 3873 -1827.1173 -2193.8491 366.7319 287.23 1458.71 3874 -1823.7921 -2188.2920 364.4999 285.48 1505.35 3875 -1821.0830 -2184.3988 363.3158 284.56 1504.93 3876 -1820.3928 -2183.1933 362.8005 284.15 1448.01 3877 -1818.2624 -2185.3871 367.1247 287.54 1355.01 3878 -1818.5296 -2191.0923 372.5627 291.80 1183.51 3879 -1817.9517 -2199.5386 381.5869 298.87 979.10 3880 -1816.8835 -2209.1073 392.2238 307.20 754.38 3881 -1819.9072 -2217.5978 397.6906 311.48 515.31 3882 -1821.8160 -2222.9732 401.1572 314.19 354.92 3883 -1824.5207 -2224.2549 399.7341 313.08 268.42 3884 -1825.9456 -2221.9664 396.0208 310.17 280.65 3885 -1825.2027 -2217.9712 392.7685 307.62 369.41 3886 -1823.6889 -2214.4236 390.7347 306.03 489.12 3887 -1823.9435 -2212.7027 388.7592 304.48 600.48 3888 -1823.3787 -2212.9620 389.5834 305.13 720.92 3889 -1823.9592 -2214.3799 390.4208 305.79 831.28 3890 -1820.8672 -2215.8541 394.9869 309.36 979.47 3891 -1819.7927 -2216.4967 396.7040 310.71 1114.02 3892 -1819.1522 -2215.8341 396.6819 310.69 1264.35 3893 -1820.2479 -2213.9210 393.6731 308.33 1407.80 3894 -1818.8542 -2211.2492 392.3950 307.33 1566.26 3895 -1821.9941 -2208.4624 386.4683 302.69 1661.15 3896 -1823.5016 -2206.1761 382.6746 299.72 1746.46 3897 -1821.8441 -2204.7134 382.8693 299.87 1803.59 3898 -1823.9960 -2203.8977 379.9017 297.55 1782.80 3899 -1825.4512 -2203.3511 377.8998 295.98 1755.53 3900 -1821.0493 -2202.7695 381.7202 298.97 1758.79 3901 -1824.1045 -2201.9275 377.8229 295.92 1694.55 3902 -1824.9843 -2201.0875 376.1031 294.57 1683.63 3903 -1826.4604 -2201.0146 374.5542 293.36 1662.04 3904 -1826.5447 -2202.5128 375.9681 294.47 1637.11 3905 -1822.9421 -2206.0635 383.1214 300.07 1604.12 3906 -1821.8607 -2211.4178 389.5571 305.11 1507.71 3907 -1823.4363 -2217.5151 394.0788 308.65 1378.99 3908 -1826.8280 -2222.8968 396.0688 310.21 1245.91 3909 -1828.0650 -2226.2080 398.1430 311.83 1157.73 3910 -1830.6566 -2226.5766 395.9200 310.09 1094.71 3911 -1832.8651 -2223.8292 390.9641 306.21 1092.20 3912 -1833.7659 -2218.5775 384.8117 301.39 1147.98 3913 -1835.6651 -2212.0547 376.3897 294.80 1226.99 3914 -1832.1381 -2205.9486 373.8105 292.78 1357.96 3915 -1831.2560 -2201.7787 370.5227 290.20 1437.48 3916 -1828.0356 -2200.5068 372.4712 291.73 1512.00 3917 -1827.9826 -2202.2257 374.2431 293.12 1519.73 3918 -1825.8574 -2206.2113 380.3539 297.90 1523.16 3919 -1830.0027 -2211.1567 381.1539 298.53 1460.38 3920 -1827.1892 -2215.4961 388.3069 304.13 1474.94 3921 -1830.2539 -2217.8352 387.5813 303.56 1448.54 3922 -1833.3341 -2217.2341 383.9000 300.68 1482.64 3923 -1830.2999 -2213.7094 383.4095 300.29 1601.74 3924 -1830.4398 -2207.8415 377.4017 295.59 1713.36 3925 -1828.0796 -2200.8089 372.7293 291.93 1877.68 3926 -1826.4251 -2194.1450 367.7199 288.01 2028.38 3927 -1825.1351 -2189.3246 364.1895 285.24 2151.85 3928 -1824.3762 -2187.3106 362.9344 284.26 2223.56 3929 -1828.8703 -2188.2541 359.3837 281.48 2200.63 3930 -1828.3116 -2191.6488 363.3372 284.57 2174.86 3931 -1829.2967 -2196.5342 367.2375 287.63 2074.90 3932 -1829.2984 -2201.6611 372.3626 291.64 1962.32 3933 -1833.4882 -2205.9247 372.4365 291.70 1812.12 3934 -1832.6374 -2208.6325 375.9950 294.49 1724.32 3935 -1836.8570 -2209.6024 372.7454 291.94 1597.55 3936 -1833.7729 -2209.1173 375.3444 293.98 1555.03 3937 -1831.0857 -2207.7640 376.6783 295.02 1487.53 3938 -1831.3123 -2206.1023 374.7900 293.54 1399.19 3939 -1835.0062 -2204.6531 369.6470 289.52 1290.23 3940 -1837.7592 -2203.7042 365.9450 286.62 1191.81 3941 -1839.4986 -2203.1572 363.6585 284.83 1090.93 3942 -1838.7656 -2202.6332 363.8676 284.99 1005.94 3943 -1841.6122 -2201.7243 360.1121 282.05 899.43 3944 -1840.1033 -2200.3048 360.2015 282.12 857.12 3945 -1839.0810 -2198.5047 359.4237 281.51 817.40 3946 -1839.0765 -2196.6622 357.5856 280.07 792.72 3947 -1835.9417 -2195.4472 359.5055 281.57 806.55 3948 -1835.0160 -2195.5943 360.5783 282.41 794.96 3949 -1832.7597 -2197.5766 364.8169 285.73 792.47 3950 -1833.1752 -2201.2628 368.0876 288.29 754.77 3951 -1835.2774 -2205.7601 370.4827 290.17 709.97 3952 -1834.1430 -2209.7356 375.5926 294.17 702.47 3953 -1836.4232 -2211.8095 375.3864 294.01 679.93 3954 -1840.0800 -2211.1223 371.0423 290.61 688.89 3955 -1840.6139 -2207.8803 367.2664 287.65 748.72 3956 -1839.6046 -2203.2028 363.5982 284.78 815.14 3957 -1838.5996 -2198.7565 360.1569 282.08 860.54 3958 -1840.6731 -2196.1492 355.4761 278.42 845.22 3959 -1837.1262 -2196.2310 359.1048 281.26 827.53 3960 -1833.9249 -2198.5718 364.6469 285.60 738.39 3961 -1833.6898 -2201.7117 368.0219 288.24 608.50 3962 -1836.7843 -2204.0891 367.3048 287.68 477.98 3963 -1840.2390 -2204.8426 364.6036 285.57 394.36 3964 -1836.8028 -2204.0281 367.2253 287.62 407.20 3965 -1837.4992 -2202.1372 364.6381 285.59 409.97 3966 -1836.5753 -2199.9198 363.3445 284.58 476.88 3967 -1836.8534 -2198.2677 361.4143 283.07 550.23 3968 -1838.2448 -2197.9112 359.6664 281.70 620.15 3969 -1837.6791 -2199.1302 361.4511 283.10 691.04 3970 -1834.8593 -2201.4787 366.6193 287.14 749.09 3971 -1833.9741 -2203.9150 369.9409 289.75 772.36 3972 -1839.6295 -2205.4517 365.8222 286.52 757.37 3973 -1832.8496 -2205.9542 373.1046 292.22 859.80 3974 -1834.2418 -2205.8868 371.6450 291.08 858.41 3975 -1834.0694 -2205.9471 371.8777 291.26 889.76 3976 -1836.6474 -2206.8294 370.1820 289.93 876.67 3977 -1835.8582 -2208.7305 372.8722 292.04 873.69 3978 -1832.2162 -2211.3052 379.0890 296.91 857.26 3979 -1834.6935 -2213.7613 379.0678 296.89 775.39 3980 -1835.7256 -2215.4080 379.6824 297.38 725.17 3981 -1835.0421 -2216.0291 380.9871 298.40 685.04 3982 -1834.4131 -2215.7848 381.3717 298.70 643.15 3983 -1837.5783 -2215.1721 377.5938 295.74 577.32 3984 -1840.0955 -2214.9123 374.8167 293.56 527.00 3985 -1836.9818 -2215.6830 378.7012 296.61 504.22 3986 -1833.8450 -2217.7812 383.9363 300.71 446.44 3987 -1833.4937 -2221.0088 387.5152 303.51 354.80 3988 -1833.6315 -2224.7787 391.1472 306.35 261.99 3989 -1834.1886 -2228.2691 394.0805 308.65 170.39 3990 -1833.2870 -2230.6072 397.3202 311.19 103.98 3991 -1835.9953 -2231.0528 395.0575 309.42 31.90 3992 -1835.0000 -2229.2967 394.2968 308.82 32.11 3993 -1834.2644 -2225.6397 391.3753 306.53 48.16 3994 -1833.0363 -2221.0224 387.9861 303.88 88.43 3995 -1831.6926 -2216.8496 385.1570 301.66 126.13 3996 -1834.8594 -2214.3803 379.5209 297.25 108.58 3997 -1831.3081 -2214.2432 382.9351 299.92 119.53 3998 -1835.5766 -2216.0444 380.4677 297.99 17.66 3999 -1836.7080 -2218.7820 382.0740 299.25 -52.80 4000 -1840.5798 -2221.5504 380.9706 298.38 -161.38 Average Values for the Last 250 Out of 4000 Dynamics Steps Simulation Time 8.0000 Picosecond Total Energy -1828.6555 Kcal/mole (+/- 6.0990) Potential Energy -2205.8246 Kcal/mole (+/- 9.1017) Kinetic Energy 377.1691 Kcal/mole (+/- 10.0501) Temperature 295.41 Kelvin (+/- 7.87) Pressure 803.90 Atmosphere (+/- 539.91) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4000 Dynamics Steps Current Time 8.0000 Picosecond Current Potential -2221.5504 Kcal/mole Current Kinetic 380.9706 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 16 Coordinate File anion.016 MD Step E Total E Potential E Kinetic Temp Pres 4001 -1840.4422 -2223.7513 383.3091 300.22 -230.03 4002 -1842.8056 -2225.2225 382.4169 299.52 -325.12 4003 -1843.1161 -2226.1629 383.0468 300.01 -391.18 4004 -1842.3212 -2227.0353 384.7140 301.32 -455.79 4005 -1841.7016 -2228.1836 386.4820 302.70 -528.96 4006 -1842.6649 -2229.6990 387.0341 303.13 -618.42 4007 -1840.3359 -2231.5132 391.1773 306.38 -685.07 4008 -1837.2750 -2233.4674 396.1923 310.31 -761.92 4009 -1840.2493 -2235.3033 395.0540 309.41 -882.11 4010 -1841.7228 -2236.8378 395.1150 309.46 -959.32 4011 -1846.6952 -2237.9472 391.2519 306.44 -1044.74 4012 -1843.6024 -2238.5198 394.9174 309.31 -1028.87 4013 -1843.3987 -2238.3331 394.9344 309.32 -1022.55 4014 -1840.7407 -2237.0028 396.2622 310.36 -946.32 4015 -1838.9946 -2234.1805 395.1859 309.52 -843.61 4016 -1834.9495 -2229.6712 394.7217 309.15 -684.05 4017 -1835.2474 -2223.5522 388.3049 304.13 -534.22 4018 -1834.2892 -2216.4120 382.1228 299.29 -345.72 4019 -1835.2424 -2209.3208 374.0784 292.99 -182.08 4020 -1835.6283 -2203.7294 368.1011 288.30 -39.69 4021 -1831.6067 -2201.0576 369.4508 289.36 76.65 4022 -1832.6049 -2202.0526 369.4477 289.36 75.22 4023 -1827.9425 -2206.5713 378.6288 296.55 68.08 4024 -1824.8006 -2213.5470 388.7464 304.47 -13.94 4025 -1825.6160 -2221.0571 395.4410 309.72 -131.08 4026 -1820.2039 -2226.9994 406.7955 318.61 -168.80 4027 -1819.9488 -2229.6134 409.6646 320.86 -219.01 4028 -1820.1816 -2228.0618 407.8802 319.46 -194.89 4029 -1820.4107 -2223.1769 402.7662 315.45 -122.55 4030 -1822.7285 -2217.1221 394.3935 308.90 -51.18 4031 -1821.5857 -2212.5719 390.9862 306.23 26.71 4032 -1819.2781 -2211.4612 392.1831 307.17 47.90 4033 -1820.9822 -2214.2047 393.2225 307.98 -20.70 4034 -1824.5993 -2219.7168 395.1175 309.46 -130.17 4035 -1824.2316 -2226.0154 401.7838 314.69 -217.35 4036 -1826.7331 -2230.9268 404.1936 316.57 -319.28 4037 -1827.4842 -2232.8109 405.3267 317.46 -350.67 4038 -1823.5820 -2231.2463 407.6643 319.29 -296.14 4039 -1822.6957 -2226.9933 404.2976 316.65 -228.36 4040 -1823.6951 -2221.8375 398.1424 311.83 -137.35 4041 -1823.9399 -2217.8362 393.8964 308.51 -42.15 4042 -1820.5758 -2216.2723 395.6965 309.92 43.72 4043 -1820.6306 -2217.1657 396.5350 310.57 54.89 4044 -1819.2221 -2219.5653 400.3432 313.56 61.15 4045 -1817.7623 -2222.0418 404.2795 316.64 55.83 4046 -1816.5244 -2223.0732 406.5488 318.42 66.80 4047 -1815.6294 -2221.6076 405.9783 317.97 114.47 4048 -1815.1278 -2217.5810 402.4532 315.21 204.75 4049 -1813.1280 -2212.1194 398.9914 312.50 338.02 4050 -1812.0225 -2207.0789 395.0564 309.42 460.18 4051 -1810.2361 -2204.2426 394.0065 308.59 555.78 4052 -1810.8651 -2204.5068 393.6417 308.31 573.59 4053 -1813.1842 -2207.5480 394.3638 308.87 527.63 4054 -1815.7673 -2212.0770 396.3097 310.40 441.85 4055 -1819.2474 -2216.4611 397.2137 311.11 330.61 4056 -1817.6768 -2219.3977 401.7209 314.64 260.21 4057 -1815.7398 -2220.1792 404.4394 316.77 189.89 4058 -1814.1582 -2218.7038 404.5456 316.85 138.76 4059 -1813.5843 -2215.6628 402.0785 314.92 103.25 4060 -1818.2794 -2212.4659 394.1864 308.74 43.33 4061 -1821.6049 -2210.8378 389.2329 304.86 -0.69 4062 -1822.8183 -2211.8880 389.0697 304.73 -64.44 4063 -1822.0152 -2215.4254 393.4102 308.13 -149.07 4064 -1824.2268 -2220.0283 395.8015 310.00 -266.78 4065 -1828.0779 -2223.7641 395.6862 309.91 -355.35 4066 -1827.8522 -2225.1446 397.2924 311.17 -349.59 4067 -1828.8228 -2223.4858 394.6630 309.11 -293.46 4068 -1831.0432 -2218.9742 387.9311 303.84 -172.22 4069 -1833.0744 -2212.5962 379.5218 297.25 7.02 4070 -1832.4942 -2205.6910 373.1968 292.30 230.93 4071 -1834.0952 -2199.4988 365.4036 286.19 430.78 4072 -1837.6001 -2195.1272 357.5271 280.02 598.34 4073 -1840.6068 -2193.4622 352.8553 276.36 723.90 4074 -1842.8259 -2194.7738 351.9479 275.65 785.22 4075 -1846.0470 -2198.3889 352.3420 275.96 771.20 4076 -1847.5700 -2202.8960 355.3260 278.30 729.86 4077 -1847.9866 -2206.7906 358.8040 281.02 678.75 4078 -1850.2287 -2209.0654 358.8366 281.05 625.08 4079 -1852.5792 -2209.5536 356.9743 279.59 600.96 4080 -1853.1964 -2208.8020 355.6057 278.52 607.25 4081 -1854.7659 -2207.6512 352.8853 276.39 606.73 4082 -1851.4590 -2207.0273 355.5683 278.49 636.56 4083 -1851.3735 -2207.6492 356.2756 279.04 604.91 4084 -1849.2613 -2209.8349 360.5736 282.41 573.34 4085 -1849.5438 -2213.3504 363.8066 284.94 494.00 4086 -1852.6458 -2217.3580 364.7123 285.65 394.15 4087 -1853.9802 -2220.8014 366.8212 287.30 326.56 4088 -1856.5213 -2222.6640 366.1426 286.77 271.37 4089 -1855.8871 -2222.2855 366.3984 286.97 284.08 4090 -1858.6728 -2219.7522 361.0793 282.80 303.55 4091 -1859.2721 -2216.1506 356.8785 279.51 379.60 4092 -1859.1522 -2213.2256 354.0734 277.32 454.63 4093 -1860.2660 -2212.5521 352.2861 275.92 493.58 4094 -1859.5830 -2214.8838 355.3008 278.28 509.98 4095 -1861.7767 -2219.8108 358.0340 280.42 461.97 4096 -1861.7013 -2225.9819 364.2806 285.31 419.88 4097 -1861.5514 -2231.7313 370.1799 289.93 374.00 4098 -1861.1305 -2235.5786 374.4481 293.28 357.40 4099 -1860.0184 -2236.7273 376.7089 295.05 387.57 4100 -1858.9291 -2235.1094 376.1802 294.63 460.90 4101 -1858.2526 -2231.2041 372.9515 292.10 569.70 4102 -1855.9062 -2225.8580 369.9518 289.75 715.64 4103 -1857.7120 -2220.0092 362.2972 283.76 834.67 4104 -1857.2728 -2214.5535 357.2807 279.83 977.21 4105 -1859.1802 -2209.9726 350.7924 274.75 1076.49 4106 -1857.6962 -2206.4012 348.7050 273.11 1186.69 4107 -1856.9148 -2203.8414 346.9266 271.72 1258.66 4108 -1855.9763 -2202.4293 346.4529 271.35 1310.66 4109 -1853.8416 -2202.4590 348.6174 273.04 1341.24 4110 -1853.9208 -2204.1385 350.2177 274.30 1318.66 4111 -1853.3630 -2207.4601 354.0971 277.34 1276.24 4112 -1853.6405 -2212.1257 358.4852 280.77 1199.99 4113 -1852.4370 -2217.4612 365.0242 285.89 1122.84 4114 -1853.3983 -2222.4603 369.0620 289.06 1026.75 4115 -1851.5350 -2225.9402 374.4052 293.24 979.93 4116 -1852.7086 -2226.8596 374.1510 293.04 940.79 4117 -1848.0203 -2224.6737 376.6535 295.00 1006.32 4118 -1846.8534 -2219.5104 372.6569 291.87 1079.19 4119 -1845.0227 -2212.2923 367.2696 287.65 1214.46 4120 -1844.9410 -2204.6476 359.7065 281.73 1355.93 4121 -1844.2239 -2198.5069 354.2830 277.48 1498.27 4122 -1842.2024 -2195.4892 353.2868 276.70 1606.89 4123 -1843.8932 -2196.3126 352.4194 276.02 1625.85 4124 -1846.4103 -2200.6243 354.2140 277.43 1591.04 4125 -1844.9060 -2207.2412 362.3352 283.79 1539.44 4126 -1846.4104 -2214.5582 368.1479 288.34 1426.44 4127 -1845.4863 -2221.0028 375.5165 294.11 1340.40 4128 -1847.3739 -2225.4586 378.0847 296.12 1244.46 4129 -1849.9616 -2227.3047 377.3431 295.54 1186.25 4130 -1855.2007 -2226.6411 371.4404 290.92 1144.82 4131 -1850.8911 -2224.1846 373.2935 292.37 1203.49 4132 -1855.0171 -2220.6279 365.6109 286.35 1178.06 4133 -1854.8189 -2216.5475 361.7286 283.31 1219.44 4134 -1854.9509 -2212.2800 357.3292 279.87 1244.13 4135 -1855.7940 -2208.0275 352.2335 275.88 1265.03 4136 -1857.1965 -2204.3402 347.1437 271.89 1279.09 4137 -1859.2464 -2202.1495 342.9032 268.57 1271.60 4138 -1857.1805 -2202.2660 345.0856 270.28 1262.45 4139 -1852.0489 -2204.7654 352.7165 276.26 1224.46 4140 -1855.2808 -2208.9426 353.6619 277.00 1091.12 4141 -1856.8690 -2213.9960 357.1270 279.71 988.56 4142 -1861.1296 -2219.5141 358.3845 280.69 859.06 4143 -1859.8323 -2225.0786 365.2463 286.07 782.16 4144 -1862.5576 -2229.9323 367.3747 287.74 666.74 4145 -1862.9512 -2232.9492 369.9980 289.79 609.09 4146 -1863.7367 -2233.3616 369.6250 289.50 579.07 4147 -1862.5872 -2231.2135 368.6263 288.72 606.59 4148 -1864.6802 -2227.5172 362.8370 284.18 633.23 4149 -1867.6985 -2223.8193 356.1208 278.92 672.32 4150 -1868.2747 -2221.4166 353.1419 276.59 715.21 4151 -1866.9931 -2220.7491 353.7560 277.07 734.14 4152 -1863.4128 -2221.4166 358.0038 280.40 738.74 4153 -1866.2061 -2222.5190 356.3129 279.07 679.44 4154 -1865.4325 -2223.2728 357.8403 280.27 673.80 4155 -1866.0044 -2223.3939 357.3895 279.91 655.46 4156 -1865.7517 -2223.1399 357.3882 279.91 656.37 4157 -1866.3792 -2223.2151 356.8359 279.48 645.91 4158 -1867.0315 -2224.2750 357.2435 279.80 624.73 4159 -1869.9718 -2226.5070 356.5352 279.25 568.07 4160 -1872.5471 -2229.5452 356.9982 279.61 505.33 4161 -1876.7368 -2232.6894 355.9526 278.79 420.57 4162 -1872.7215 -2235.1904 362.4688 283.89 401.18 4163 -1870.4801 -2236.3681 365.8881 286.57 351.62 4164 -1869.1626 -2235.7921 366.6295 287.15 326.70 4165 -1866.9208 -2233.7518 366.8310 287.31 338.15 4166 -1869.9574 -2231.1085 361.1512 282.86 326.55 4167 -1866.8093 -2228.9809 362.1716 283.66 380.32 4168 -1867.3734 -2228.0147 360.6413 282.46 376.92 4169 -1865.0579 -2228.1529 363.0950 284.38 400.47 4170 -1862.0913 -2228.8231 366.7319 287.23 421.64 4171 -1860.2250 -2229.1867 368.9616 288.98 450.61 4172 -1863.2238 -2228.6169 365.3931 286.18 478.70 4173 -1863.8343 -2227.1690 363.3347 284.57 570.36 4174 -1861.9638 -2225.5608 363.5970 284.78 687.30 4175 -1859.6802 -2224.7312 365.0510 285.92 797.25 4176 -1861.5120 -2225.4295 363.9175 285.03 858.08 4177 -1859.9378 -2227.9793 368.0415 288.26 926.24 4178 -1858.9568 -2232.1463 373.1895 292.29 941.28 4179 -1861.8080 -2237.1874 375.3794 294.01 898.01 4180 -1858.4965 -2242.2287 383.7322 300.55 885.84 4181 -1856.7398 -2246.3770 389.6372 305.17 825.84 4182 -1855.3280 -2248.7306 393.4026 308.12 771.41 4183 -1857.3372 -2248.8218 391.4847 306.62 708.46 4184 -1857.7321 -2246.7884 389.0563 304.72 691.14 4185 -1855.8713 -2243.2237 387.3524 303.38 703.93 4186 -1859.5604 -2238.8331 379.2727 297.05 684.61 4187 -1858.9663 -2234.4964 375.5301 294.12 722.67 4188 -1858.9276 -2230.9304 372.0028 291.36 737.14 4189 -1857.0545 -2228.4316 371.3771 290.87 756.74 4190 -1856.5041 -2226.8159 370.3119 290.04 751.55 4191 -1856.9264 -2225.6432 368.7167 288.79 740.47 4192 -1854.7684 -2224.5864 369.8180 289.65 751.98 4193 -1855.0308 -2223.5149 368.4841 288.60 739.49 4194 -1853.6737 -2222.5276 368.8540 288.89 747.98 4195 -1847.8472 -2221.9033 374.0561 292.97 777.24 4196 -1848.2452 -2221.9386 373.6935 292.68 735.80 4197 -1846.5071 -2223.0727 376.5656 294.93 712.34 4198 -1848.0249 -2225.6433 377.6184 295.76 629.66 4199 -1847.2693 -2229.4326 382.1633 299.32 546.71 4200 -1846.3352 -2233.6209 387.2857 303.33 439.23 4201 -1842.6632 -2237.0006 394.3374 308.85 351.39 4202 -1840.4214 -2238.4800 398.0586 311.77 262.20 4203 -1841.9964 -2237.4437 395.4473 309.72 182.68 4204 -1840.4208 -2234.0438 393.6230 308.29 174.52 4205 -1843.9820 -2228.9857 385.0037 301.54 146.76 4206 -1843.8144 -2223.4584 379.6440 297.35 179.57 4207 -1840.7881 -2218.7253 377.9372 296.01 215.00 4208 -1841.6162 -2215.6450 374.0289 292.95 192.45 4209 -1841.0588 -2214.5638 373.5050 292.54 162.86 4210 -1840.8291 -2215.1265 374.2974 293.16 92.52 4211 -1845.8597 -2216.2366 370.3769 290.09 -36.61 4212 -1845.9599 -2216.5291 370.5692 290.24 -110.90 4213 -1845.3903 -2214.9184 369.5281 289.42 -174.09 4214 -1842.9639 -2211.1013 368.1374 288.33 -186.80 4215 -1840.9588 -2205.8678 364.9090 285.80 -173.69 4216 -1842.2983 -2200.6981 358.3998 280.71 -166.30 4217 -1840.8280 -2197.0398 356.2118 278.99 -133.39 4218 -1842.2898 -2195.6168 353.3269 276.73 -151.32 4219 -1840.8482 -2196.6197 355.7715 278.65 -162.86 4220 -1840.3543 -2200.1298 359.7755 281.78 -216.99 4221 -1838.3474 -2206.1425 367.7951 288.06 -284.26 4222 -1837.4967 -2214.2529 376.7563 295.08 -387.93 4223 -1836.3062 -2223.3521 387.0459 303.14 -493.78 4224 -1834.1978 -2231.8866 397.6888 311.48 -581.12 4225 -1832.7766 -2238.2920 405.5154 317.61 -641.24 4226 -1839.3314 -2241.4935 402.1621 314.98 -705.81 4227 -1835.4551 -2241.3941 405.9390 317.94 -619.95 4228 -1835.4099 -2238.5190 403.1091 315.72 -563.96 4229 -1832.4220 -2233.5843 401.1623 314.20 -450.14 4230 -1832.7343 -2227.4778 394.7435 309.17 -358.94 4231 -1830.2973 -2221.2775 390.9802 306.22 -238.51 4232 -1829.3995 -2215.9722 386.5727 302.77 -154.36 4233 -1828.5416 -2212.1330 383.5914 300.44 -88.34 4234 -1827.0828 -2209.7534 382.6707 299.72 -40.09 4235 -1827.7897 -2208.4321 380.6424 298.13 -21.02 4236 -1830.3675 -2207.8566 377.4890 295.66 -8.72 4237 -1827.2029 -2208.0817 380.8788 298.31 53.07 4238 -1825.7840 -2209.2105 383.4265 300.31 83.57 4239 -1822.1915 -2211.1198 388.9283 304.62 135.49 4240 -1823.9379 -2213.4378 389.4999 305.06 143.99 4241 -1826.1495 -2215.6461 389.4966 305.06 172.31 4242 -1828.7825 -2217.2673 388.4847 304.27 202.64 4243 -1829.6034 -2217.8403 388.2368 304.08 251.79 4244 -1830.4872 -2217.0775 386.5904 302.79 301.68 4245 -1829.2415 -2215.0585 385.8170 302.18 379.06 4246 -1831.0602 -2212.1627 381.1025 298.49 442.06 4247 -1831.4589 -2208.9116 377.4527 295.63 543.90 4248 -1830.8338 -2205.9024 375.0686 293.76 664.86 4249 -1824.9235 -2203.8664 378.9428 296.80 829.94 4250 -1825.1485 -2203.3483 378.1998 296.21 930.58 Average Values for the Last 250 Out of 4250 Dynamics Steps Simulation Time 8.5000 Picosecond Total Energy -1843.9629 Kcal/mole (+/- 15.7414) Potential Energy -2219.8665 Kcal/mole (+/- 11.7439) Kinetic Energy 375.9036 Kcal/mole (+/- 16.8263) Temperature 294.42 Kelvin (+/- 13.18) Pressure 363.29 Atmosphere (+/- 571.10) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4250 Dynamics Steps Current Time 8.5000 Picosecond Current Potential -2203.3483 Kcal/mole Current Kinetic 378.1998 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 17 Coordinate File anion.017 MD Step E Total E Potential E Kinetic Temp Pres 4251 -1823.5566 -2204.3339 380.7773 298.23 1054.93 4252 -1820.4082 -2206.0702 385.6619 302.06 1172.28 4253 -1818.3277 -2207.2890 388.9614 304.64 1276.81 4254 -1816.8651 -2206.9158 390.0506 305.50 1394.22 4255 -1815.6968 -2204.5329 388.8361 304.54 1531.59 4256 -1814.5904 -2200.3700 385.7796 302.15 1688.01 4257 -1814.4495 -2195.1085 380.6590 298.14 1847.58 4258 -1816.3212 -2189.7092 373.3880 292.45 1992.47 4259 -1820.8171 -2185.2452 364.4281 285.43 2105.86 4260 -1819.1859 -2182.6148 363.4289 284.65 2237.31 4261 -1816.8511 -2181.9925 365.1414 285.99 2313.90 4262 -1813.2354 -2182.7887 369.5534 289.44 2366.31 4263 -1811.8475 -2184.0898 372.2423 291.55 2381.06 4264 -1813.1812 -2185.1399 371.9587 291.33 2379.95 4265 -1811.9735 -2185.6601 373.6866 292.68 2407.65 4266 -1813.0948 -2185.7534 372.6586 291.87 2410.22 4267 -1814.9910 -2185.8322 370.8412 290.45 2413.44 4268 -1815.2669 -2186.5483 371.2814 290.80 2421.57 4269 -1814.5539 -2188.4204 373.8664 292.82 2414.02 4270 -1812.5748 -2191.5054 378.9306 296.79 2392.36 4271 -1807.8109 -2195.2785 387.4676 303.47 2368.57 4272 -1809.2742 -2198.7006 389.4264 305.01 2279.25 4273 -1812.5953 -2200.6736 388.0782 303.95 2196.80 4274 -1815.1888 -2200.6210 385.4322 301.88 2124.08 4275 -1817.1658 -2198.5772 381.4114 298.73 2046.84 4276 -1815.5377 -2195.2134 379.6757 297.37 1981.63 4277 -1813.0128 -2191.6573 378.6445 296.56 1889.37 4278 -1811.9789 -2189.1640 377.1851 295.42 1756.71 4279 -1814.3257 -2188.6314 374.3057 293.16 1576.88 4280 -1816.6400 -2190.1894 373.5494 292.57 1387.49 4281 -1813.0032 -2193.1714 380.1682 297.76 1230.57 4282 -1811.9171 -2196.4137 384.4967 301.15 1041.82 4283 -1812.2140 -2198.9145 386.7005 302.87 880.24 4284 -1811.4762 -2200.4234 388.9472 304.63 765.27 4285 -1814.9483 -2201.2135 386.2652 302.53 647.40 4286 -1815.7880 -2201.7797 385.9917 302.32 585.73 4287 -1816.1169 -2202.5173 386.4003 302.64 528.78 4288 -1813.4477 -2203.4438 389.9962 305.45 495.93 4289 -1811.0912 -2204.2128 393.1216 307.90 454.56 4290 -1811.1093 -2204.3324 393.2231 307.98 407.42 4291 -1812.2823 -2203.5160 391.2337 306.42 374.39 4292 -1812.0569 -2201.7288 389.6719 305.20 370.24 4293 -1813.7390 -2199.0254 385.2864 301.76 363.13 4294 -1815.0559 -2195.6030 380.5471 298.05 379.71 4295 -1817.1474 -2191.8875 374.7401 293.50 396.29 4296 -1813.4690 -2188.5249 375.0559 293.75 452.71 4297 -1813.9818 -2186.0779 372.0960 291.43 445.15 4298 -1815.5540 -2184.9386 369.3846 289.31 422.64 4299 -1813.7774 -2185.2124 371.4350 290.92 400.97 4300 -1812.4352 -2186.4566 374.0214 292.94 342.67 4301 -1813.4044 -2187.8023 374.3979 293.24 261.61 4302 -1813.0516 -2188.5000 375.4484 294.06 207.18 4303 -1814.8179 -2188.4035 373.5855 292.60 151.29 4304 -1817.0124 -2188.1890 371.1766 290.71 112.63 4305 -1816.9527 -2189.0625 372.1097 291.44 88.21 4306 -1814.4354 -2191.9752 377.5398 295.70 54.10 4307 -1815.8511 -2197.0623 381.2113 298.57 -40.21 4308 -1820.7114 -2203.6435 382.9321 299.92 -159.57 4309 -1822.6893 -2210.6159 387.9266 303.83 -246.09 4310 -1823.0302 -2216.7014 393.6712 308.33 -315.06 4311 -1822.0331 -2220.6115 398.5784 312.17 -346.69 4312 -1821.8437 -2221.4676 399.6239 312.99 -344.67 4313 -1820.6172 -2219.1632 398.5460 312.15 -286.60 4314 -1817.3112 -2214.4037 397.0925 311.01 -181.43 4315 -1818.9719 -2208.3588 389.3869 304.98 -99.21 4316 -1815.2011 -2202.4678 387.2668 303.32 39.23 4317 -1815.4194 -2197.8255 382.4061 299.51 112.86 4318 -1813.8022 -2195.0187 381.2165 298.58 189.37 4319 -1815.2866 -2194.0451 378.7585 296.65 213.58 4320 -1813.6443 -2194.4928 380.8486 298.29 254.74 4321 -1815.3230 -2195.7802 380.4572 297.98 256.22 4322 -1815.1798 -2197.4223 382.2425 299.38 286.55 4323 -1813.2710 -2199.2061 385.9352 302.27 331.26 4324 -1811.9940 -2201.0265 389.0325 304.70 373.75 4325 -1811.4231 -2202.8257 391.4026 306.55 419.03 4326 -1808.4381 -2204.5556 396.1176 310.25 486.48 4327 -1807.6357 -2206.0713 398.4356 312.06 533.29 4328 -1808.0820 -2207.1726 399.0907 312.58 584.61 4329 -1810.0443 -2207.7187 397.6743 311.47 635.86 4330 -1811.2342 -2207.5618 396.3276 310.41 704.81 4331 -1807.7101 -2206.4691 398.7590 312.32 813.31 4332 -1806.4953 -2204.0895 397.5942 311.40 902.59 4333 -1804.3737 -2200.2913 395.9176 310.09 1022.79 4334 -1803.1561 -2195.3877 392.2316 307.20 1144.47 4335 -1804.0241 -2190.0683 386.0442 302.36 1254.83 4336 -1803.0143 -2185.2477 382.2334 299.37 1370.66 4337 -1803.2494 -2181.7409 378.4915 296.44 1440.50 4338 -1803.3237 -2180.1830 376.8593 295.16 1472.63 4339 -1806.1028 -2180.9995 374.8967 293.63 1431.99 4340 -1807.1599 -2184.3099 377.1500 295.39 1354.95 4341 -1809.2262 -2189.7012 380.4750 298.00 1210.22 4342 -1809.0043 -2196.0838 387.0794 303.17 1048.40 4343 -1811.8426 -2201.9383 390.0957 305.53 846.52 4344 -1814.8350 -2205.7753 390.9403 306.19 674.00 4345 -1820.2114 -2206.7477 386.5363 302.74 527.36 4346 -1822.9944 -2204.9095 381.9151 299.12 459.94 4347 -1822.7828 -2201.2114 378.4285 296.39 450.41 4348 -1820.0192 -2197.1918 377.1725 295.41 475.35 4349 -1820.0420 -2194.5319 374.4899 293.31 471.36 4350 -1818.7114 -2194.5145 375.8031 294.34 462.30 4351 -1818.7669 -2197.4426 378.6757 296.59 405.30 4352 -1817.6719 -2202.5190 384.8471 301.42 336.36 4353 -1815.9253 -2208.2585 392.3332 307.28 262.41 4354 -1818.0142 -2212.9867 394.9725 309.35 175.42 4355 -1816.9114 -2215.4142 398.5029 312.12 158.13 4356 -1812.7237 -2214.9824 402.2587 315.06 192.81 4357 -1813.2489 -2211.8415 398.5926 312.19 221.84 4358 -1814.2495 -2207.0650 392.8155 307.66 289.18 4359 -1817.2954 -2202.3143 385.0189 301.55 345.42 4360 -1816.4754 -2199.1173 382.6419 299.69 415.21 4361 -1818.7558 -2198.1689 379.4131 297.16 418.08 4362 -1820.0064 -2199.3235 379.3171 297.09 409.77 4363 -1817.8153 -2201.9736 384.1583 300.88 402.22 4364 -1823.5290 -2205.2516 381.7225 298.97 318.42 4365 -1821.0434 -2208.3486 387.3053 303.35 322.43 4366 -1817.4193 -2210.6780 393.2588 308.01 315.97 4367 -1818.2823 -2211.7586 393.4763 308.18 289.33 4368 -1821.0343 -2211.6123 390.5780 305.91 279.44 4369 -1821.8332 -2210.6271 388.7939 304.51 299.35 4370 -1822.9929 -2209.0853 386.0925 302.40 318.58 4371 -1822.6047 -2207.1302 384.5255 301.17 361.49 4372 -1823.0322 -2205.0141 381.9819 299.18 403.96 4373 -1821.6649 -2203.2500 381.5851 298.87 465.82 4374 -1823.1945 -2202.4184 379.2239 297.02 493.33 4375 -1820.5019 -2202.9095 382.4075 299.51 543.30 4376 -1819.1044 -2204.6286 385.5242 301.95 547.50 4377 -1814.7504 -2206.9379 392.1876 307.17 561.59 4378 -1817.2176 -2208.9291 391.7115 306.80 513.49 4379 -1819.2077 -2209.8951 390.6874 305.99 503.07 4380 -1818.3888 -2209.7228 391.3340 306.50 523.45 4381 -1816.6986 -2208.6657 391.9670 307.00 549.62 4382 -1815.0220 -2207.2060 392.1840 307.17 577.20 4383 -1816.7426 -2205.8980 389.1554 304.79 577.85 4384 -1818.0050 -2205.1857 387.1807 303.25 584.41 4385 -1819.5580 -2205.2082 385.6502 302.05 575.20 4386 -1819.4671 -2205.8353 386.3681 302.61 570.82 4387 -1818.6929 -2206.9063 388.2134 304.06 561.87 4388 -1818.4507 -2208.3254 389.8746 305.36 546.54 4389 -1819.6667 -2209.9868 390.3201 305.71 525.34 4390 -1818.1471 -2211.6963 393.5492 308.24 536.15 4391 -1819.7211 -2213.1084 393.3873 308.11 528.20 4392 -1820.1935 -2213.8133 393.6198 308.29 557.55 4393 -1815.0334 -2213.4724 398.4389 312.07 643.25 4394 -1818.5374 -2211.6973 393.1598 307.93 668.16 4395 -1814.0797 -2208.4531 394.3734 308.88 796.32 4396 -1814.8278 -2204.0078 389.1801 304.81 861.64 4397 -1817.5221 -2198.9724 381.4503 298.76 923.02 4398 -1815.4653 -2194.3559 378.8906 296.76 999.86 4399 -1818.2504 -2191.0257 372.7753 291.97 990.56 4400 -1819.1529 -2189.5952 370.4423 290.14 976.27 4401 -1819.3573 -2190.2769 370.9195 290.51 929.79 4402 -1817.0484 -2192.8175 375.7691 294.31 880.15 4403 -1816.2018 -2196.6098 380.4079 297.94 806.87 4404 -1813.8293 -2200.8738 387.0446 303.14 758.43 4405 -1810.3029 -2204.9109 394.6080 309.07 731.22 4406 -1809.5835 -2208.2133 398.6298 312.22 703.75 4407 -1810.0265 -2210.6029 400.5765 313.74 700.74 4408 -1810.5236 -2212.2081 401.6845 314.61 718.78 4409 -1812.4373 -2213.2745 400.8372 313.94 735.46 4410 -1815.8153 -2214.0628 398.2475 311.92 745.05 4411 -1813.8949 -2214.7167 400.8218 313.93 787.19 4412 -1819.7101 -2214.9976 395.2876 309.60 744.27 4413 -1819.0299 -2214.5582 395.5282 309.79 770.09 4414 -1818.6412 -2213.2356 394.5944 309.05 770.76 4415 -1820.0502 -2211.1342 391.0839 306.31 765.38 4416 -1820.0437 -2208.8276 388.7839 304.50 780.16 4417 -1819.0046 -2207.0048 388.0002 303.89 795.31 4418 -1820.9158 -2206.0657 385.1499 301.66 782.31 4419 -1824.7845 -2206.0577 381.2731 298.62 763.78 4420 -1821.7717 -2206.7665 384.9949 301.54 801.70 4421 -1820.7843 -2207.6444 386.8601 303.00 805.94 4422 -1822.4358 -2207.9996 385.5638 301.98 811.59 4423 -1822.9826 -2207.4475 384.4649 301.12 848.41 4424 -1823.3987 -2205.9742 382.5755 299.64 892.84 4425 -1825.6302 -2203.9250 378.2948 296.29 927.17 4426 -1824.2556 -2202.0295 377.7738 295.88 982.80 4427 -1826.4501 -2201.0912 374.6411 293.43 973.07 4428 -1825.2914 -2201.6825 376.3911 294.80 959.88 4429 -1822.5487 -2203.7245 381.1758 298.54 903.10 4430 -1819.7342 -2206.2315 386.4973 302.71 813.82 4431 -1818.2190 -2207.7208 389.5018 305.07 715.99 4432 -1819.5183 -2207.0370 387.5187 303.51 633.08 4433 -1817.6541 -2204.1687 386.5146 302.73 626.25 4434 -1820.1540 -2200.2793 380.1252 297.72 611.73 4435 -1820.6521 -2197.2309 376.5789 294.94 634.16 4436 -1820.8669 -2196.5900 375.7231 294.27 630.97 4437 -1821.6237 -2198.7717 377.1480 295.39 586.90 4438 -1820.5966 -2202.9071 382.3105 299.43 525.20 4439 -1821.1351 -2207.3137 386.1786 302.46 433.31 4440 -1816.4256 -2210.3490 393.9234 308.53 395.30 4441 -1813.6385 -2211.1083 397.4698 311.31 352.95 4442 -1813.2435 -2209.6753 396.4318 310.49 333.15 4443 -1815.5465 -2207.1428 391.5963 306.71 326.30 4444 -1818.1737 -2205.0257 386.8520 302.99 331.29 4445 -1819.7380 -2204.5131 384.7752 301.36 329.80 4446 -1820.7816 -2205.9263 385.1447 301.65 304.62 4447 -1821.8746 -2208.6043 386.7297 302.89 259.98 4448 -1823.4015 -2211.2296 387.8282 303.76 213.88 4449 -1821.9008 -2212.4713 390.5705 305.90 215.03 4450 -1824.7157 -2211.5518 386.8362 302.98 215.76 4451 -1826.2331 -2208.6444 382.4113 299.51 285.93 4452 -1825.1517 -2204.7422 379.5906 297.30 399.87 4453 -1823.7681 -2201.0413 377.2732 295.49 515.20 4454 -1823.2157 -2198.5561 375.3404 293.97 611.47 4455 -1824.5786 -2197.8716 373.2931 292.37 668.25 4456 -1826.6642 -2199.0028 372.3386 291.62 689.10 4457 -1827.8014 -2201.4019 373.6004 292.61 683.01 4458 -1826.1907 -2204.1585 377.9678 296.03 667.65 4459 -1823.9464 -2206.3366 382.3902 299.50 635.83 4460 -1825.5982 -2207.3334 381.7352 298.98 576.67 4461 -1822.5724 -2207.1871 384.6147 301.24 574.68 4462 -1822.9904 -2206.3674 383.3770 300.27 541.45 4463 -1826.2374 -2205.5370 379.2996 297.08 511.15 4464 -1824.7128 -2205.4779 380.7651 298.22 531.71 4465 -1827.0918 -2206.6195 379.5276 297.25 509.84 4466 -1826.7255 -2208.8550 382.1295 299.29 524.76 4467 -1828.1252 -2211.5844 383.4592 300.33 522.37 4468 -1826.7405 -2213.8535 387.1130 303.20 557.62 4469 -1827.1075 -2214.7537 387.6462 303.61 586.52 4470 -1825.8820 -2213.7334 387.8513 303.77 653.04 4471 -1822.3738 -2210.8187 388.4449 304.24 747.90 4472 -1824.3261 -2206.5534 382.2273 299.37 806.50 4473 -1825.1775 -2202.1210 376.9435 295.23 889.11 4474 -1823.6620 -2198.9409 375.2789 293.93 959.82 4475 -1822.6552 -2198.0167 375.3615 293.99 979.38 4476 -1823.9875 -2199.5854 375.5979 294.18 943.56 4477 -1821.6996 -2203.0801 381.3806 298.71 912.77 4478 -1817.7839 -2207.2834 389.4995 305.06 873.19 4479 -1816.6003 -2210.6621 394.0618 308.64 827.57 4480 -1818.4149 -2212.0508 393.6359 308.30 810.15 4481 -1816.1449 -2211.1847 395.0397 309.40 876.44 4482 -1815.9544 -2208.4781 392.5237 307.43 945.62 4483 -1816.3740 -2204.6589 388.2849 304.11 1032.32 4484 -1819.3361 -2200.5350 381.1989 298.56 1097.73 4485 -1817.2190 -2196.8424 379.6234 297.33 1187.65 4486 -1816.6882 -2194.0433 377.3550 295.55 1223.26 4487 -1815.6912 -2192.4680 376.7768 295.10 1244.30 4488 -1813.6800 -2192.4805 378.8005 296.68 1251.57 4489 -1811.1877 -2194.3788 383.1911 300.12 1242.61 4490 -1812.2369 -2198.1664 385.9295 302.27 1193.27 4491 -1809.1875 -2203.3476 394.1601 308.71 1176.20 4492 -1808.9015 -2208.8366 399.9351 313.24 1126.97 4493 -1808.0563 -2213.2160 405.1597 317.33 1110.04 4494 -1807.5476 -2215.4976 407.9500 319.52 1116.50 4495 -1806.8391 -2215.3823 408.5432 319.98 1150.57 4496 -1810.1970 -2213.2358 403.0388 315.67 1167.83 4497 -1809.5112 -2209.9371 400.4259 313.62 1226.75 4498 -1809.5267 -2206.3713 396.8446 310.82 1252.55 4499 -1808.8148 -2203.1423 394.3275 308.85 1270.43 4500 -1806.5107 -2200.6852 394.1745 308.73 1284.16 Average Values for the Last 250 Out of 4500 Dynamics Steps Simulation Time 9.0000 Picosecond Total Energy -1816.9591 Kcal/mole (+/- 5.3988) Potential Energy -2202.2449 Kcal/mole (+/- 8.6542) Kinetic Energy 385.2858 Kcal/mole (+/- 8.5961) Temperature 301.76 Kelvin (+/- 6.73) Pressure 779.15 Atmosphere (+/- 578.04) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4500 Dynamics Steps Current Time 9.0000 Picosecond Current Potential -2200.6852 Kcal/mole Current Kinetic 394.1745 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 18 Coordinate File anion.018 MD Step E Total E Potential E Kinetic Temp Pres 4501 -1807.3594 -2199.3808 392.0215 307.04 1259.39 4502 -1808.3149 -2199.5836 391.2687 306.45 1231.21 4503 -1810.4912 -2201.3148 390.8236 306.10 1178.09 4504 -1808.0864 -2203.9924 395.9060 310.08 1149.56 4505 -1808.8268 -2206.4948 397.6680 311.46 1085.87 4506 -1812.5257 -2207.6453 395.1195 309.47 1034.39 4507 -1814.2872 -2206.9245 392.6373 307.52 1040.35 4508 -1819.6643 -2204.4979 384.8335 301.41 1047.26 4509 -1819.5802 -2201.1206 381.5404 298.83 1130.24 4510 -1824.2995 -2197.8466 373.5471 292.57 1169.77 4511 -1820.5865 -2195.9596 375.3731 294.00 1276.29 4512 -1817.5871 -2196.4446 378.8575 296.73 1318.74 4513 -1816.4357 -2199.4792 383.0434 300.01 1310.28 4514 -1817.6659 -2204.3943 386.7284 302.89 1251.43 4515 -1817.0910 -2209.8834 392.7925 307.64 1184.21 4516 -1819.7663 -2214.4439 394.6776 309.12 1075.13 4517 -1821.0822 -2216.9087 395.8265 310.02 992.78 4518 -1819.3858 -2216.9182 397.5324 311.36 941.61 4519 -1818.3043 -2214.8725 396.5682 310.60 892.38 4520 -1818.6550 -2211.8040 393.1489 307.92 846.35 4521 -1817.8054 -2208.9478 391.1424 306.35 814.99 4522 -1817.9170 -2207.0875 389.1705 304.81 767.14 4523 -1818.3909 -2206.3260 387.9351 303.84 716.78 4524 -1818.6325 -2206.3145 387.6821 303.64 673.09 4525 -1819.8842 -2206.5934 386.7092 302.88 632.66 4526 -1821.4845 -2206.8229 385.3385 301.81 608.36 4527 -1822.8324 -2206.8005 383.9681 300.73 601.46 4528 -1822.1563 -2206.4191 384.2628 300.96 619.18 4529 -1823.1837 -2205.6762 382.4925 299.58 625.15 4530 -1820.4554 -2204.7286 384.2732 300.97 668.45 4531 -1823.5125 -2203.7042 380.1918 297.77 660.64 4532 -1823.2549 -2202.7032 379.4483 297.19 705.53 4533 -1823.8989 -2201.8109 377.9121 295.99 743.20 4534 -1822.7032 -2201.0929 378.3898 296.36 810.35 4535 -1822.1719 -2200.6455 378.4736 296.43 875.61 4536 -1821.4584 -2200.5043 379.0459 296.88 947.54 4537 -1819.9406 -2200.6006 380.6600 298.14 1021.62 4538 -1818.5140 -2200.7711 382.2571 299.39 1084.28 4539 -1818.1569 -2200.9121 382.7552 299.78 1126.53 4540 -1817.3469 -2201.1173 383.7704 300.58 1157.00 4541 -1817.6271 -2201.5911 383.9640 300.73 1154.00 4542 -1817.4422 -2202.5053 385.0631 301.59 1132.25 4543 -1819.3153 -2203.9477 384.6323 301.25 1072.62 4544 -1820.1448 -2205.9958 385.8510 302.21 1011.69 4545 -1820.5570 -2208.7815 388.2245 304.07 937.14 4546 -1817.0906 -2212.4049 395.3143 309.62 876.87 4547 -1815.9553 -2216.7853 400.8300 313.94 778.61 4548 -1817.8886 -2221.5465 403.6579 316.15 667.46 4549 -1817.5775 -2226.1122 408.5347 319.97 594.75 4550 -1820.8357 -2229.7180 408.8823 320.25 514.85 4551 -1823.8857 -2231.7049 407.8192 319.41 488.98 4552 -1822.1237 -2231.9582 409.8345 320.99 537.23 4553 -1825.8417 -2230.7384 404.8968 317.12 563.13 4554 -1823.2124 -2228.6759 405.4635 317.57 673.75 4555 -1824.6121 -2226.4644 401.8523 314.74 737.87 4556 -1824.3852 -2224.6473 400.2621 313.49 819.04 4557 -1825.8996 -2223.5333 397.6337 311.44 863.51 4558 -1824.2748 -2223.0879 398.8131 312.36 914.12 4559 -1826.3325 -2222.8769 396.5444 310.58 911.65 4560 -1826.7049 -2222.2603 395.5555 309.81 931.26 4561 -1829.9583 -2220.7842 390.8259 306.10 938.23 4562 -1828.5101 -2218.5182 390.0081 305.46 1011.95 4563 -1828.2208 -2215.9321 387.7113 303.66 1084.84 4564 -1821.4802 -2213.5287 392.0486 307.06 1223.30 4565 -1818.2236 -2211.3962 393.1726 307.94 1324.77 4566 -1817.8610 -2209.2134 391.3524 306.52 1423.52 4567 -1816.6763 -2206.6337 389.9574 305.42 1540.56 4568 -1815.1243 -2203.4702 388.3459 304.16 1656.98 4569 -1814.4618 -2199.8299 385.3681 301.83 1761.78 4570 -1815.3677 -2196.1706 380.8029 298.25 1848.83 4571 -1815.4044 -2193.2220 377.8177 295.91 1928.57 4572 -1811.0078 -2191.7544 380.7465 298.21 2008.50 4573 -1808.0000 -2192.2711 384.2711 300.97 2027.59 4574 -1810.7382 -2194.9027 384.1645 300.89 1971.78 4575 -1813.4236 -2199.3857 385.9621 302.29 1896.67 4576 -1810.6796 -2204.8913 394.2117 308.75 1825.76 4577 -1811.9909 -2209.9488 397.9579 311.69 1689.46 4578 -1811.1041 -2213.0443 401.9402 314.81 1589.12 4579 -1808.7970 -2213.4591 404.6621 316.94 1511.73 4580 -1807.9080 -2211.3182 403.4102 315.96 1444.17 4581 -1808.0712 -2207.4664 399.3952 312.81 1391.36 4582 -1809.8971 -2203.1279 393.2308 307.99 1331.96 4583 -1806.2580 -2199.5861 393.3281 308.06 1301.92 4584 -1811.6568 -2197.7540 386.0972 302.40 1161.44 4585 -1812.5306 -2198.2017 385.6711 302.07 1054.36 4586 -1815.7233 -2201.0068 385.2835 301.76 887.16 4587 -1813.3781 -2205.6969 392.3188 307.27 748.67 4588 -1819.0697 -2211.4318 392.3621 307.31 527.99 4589 -1820.2018 -2217.1503 396.9485 310.90 378.06 4590 -1825.0279 -2221.9749 396.9470 310.90 208.96 4591 -1825.7958 -2225.1625 399.3667 312.79 117.92 4592 -1827.0093 -2226.2767 399.2674 312.71 53.88 4593 -1826.8485 -2225.0374 398.1890 311.87 51.08 4594 -1826.2958 -2221.4328 395.1370 309.48 94.63 4595 -1831.9341 -2215.7605 383.8265 300.62 133.97 4596 -1834.5070 -2208.9075 374.4005 293.24 242.26 4597 -1834.4717 -2202.1027 367.6311 287.94 359.32 4598 -1829.8118 -2196.6001 366.7882 287.28 477.56 4599 -1827.4722 -2193.4191 365.9469 286.62 521.62 4600 -1827.7892 -2193.3113 365.5221 286.28 500.28 4601 -1829.1221 -2196.5954 367.4733 287.81 420.42 4602 -1829.2395 -2202.8051 373.5656 292.58 298.24 4603 -1827.1708 -2210.5006 383.3298 300.23 155.67 4604 -1828.3470 -2217.5421 389.1951 304.83 -13.39 4605 -1825.7173 -2221.9258 396.2085 310.32 -103.31 4606 -1827.2163 -2222.6616 395.4454 309.72 -174.49 4607 -1828.1954 -2220.0665 391.8711 306.92 -165.65 4608 -1829.0548 -2215.5633 386.5085 302.72 -119.96 4609 -1829.5536 -2210.8577 381.3041 298.65 -65.75 4610 -1828.8860 -2207.3082 378.4223 296.39 -23.41 4611 -1827.2652 -2205.6149 378.3497 296.33 -9.25 4612 -1827.1089 -2205.9122 378.8034 296.69 -40.69 4613 -1825.5696 -2208.1056 382.5360 299.61 -85.81 4614 -1824.1962 -2212.0163 387.8200 303.75 -160.94 4615 -1824.6499 -2217.2902 392.6404 307.52 -264.20 4616 -1825.7153 -2223.3733 397.6580 311.45 -369.71 4617 -1826.8089 -2229.5282 402.7193 315.42 -463.83 4618 -1829.9076 -2234.8247 404.9171 317.14 -547.58 4619 -1829.7606 -2238.2547 408.4941 319.94 -561.65 4620 -1830.1057 -2238.9379 408.8321 320.21 -538.05 4621 -1829.5172 -2236.4416 406.9244 318.71 -448.32 4622 -1828.3495 -2231.1701 402.8206 315.50 -308.91 4623 -1822.8911 -2224.2786 401.3875 314.38 -113.03 4624 -1821.7971 -2217.1278 395.3307 309.63 41.12 4625 -1822.4253 -2210.9777 388.5524 304.32 181.26 4626 -1820.8843 -2206.6081 385.7238 302.11 311.33 4627 -1820.9074 -2204.0179 383.1105 300.06 390.44 4628 -1824.0969 -2202.6143 378.5174 296.46 428.85 4629 -1822.2375 -2201.6830 379.4455 297.19 501.77 4630 -1827.3229 -2200.6389 373.3160 292.39 506.05 4631 -1832.0427 -2199.4573 367.4146 287.77 534.10 4632 -1831.7586 -2198.7386 366.9800 287.43 582.08 4633 -1831.2215 -2199.0435 367.8220 288.09 588.29 4634 -1832.1127 -2200.5365 368.4237 288.56 554.42 4635 -1828.0387 -2203.0348 374.9961 293.70 538.96 4636 -1828.8425 -2206.1036 377.2612 295.48 464.61 4637 -1827.6785 -2209.3421 381.6636 298.93 426.94 4638 -1829.8868 -2212.6235 382.7367 299.77 369.64 4639 -1827.0978 -2215.8953 388.7975 304.51 370.12 4640 -1824.5429 -2218.9694 394.4265 308.92 361.74 4641 -1823.5648 -2221.2872 397.7224 311.50 358.29 4642 -1827.3414 -2222.1970 394.8556 309.26 351.25 4643 -1828.9008 -2221.3464 392.4455 307.37 409.08 4644 -1829.7534 -2218.8679 389.1145 304.76 500.25 4645 -1830.7623 -2215.3160 384.5537 301.19 622.47 4646 -1828.7918 -2211.5162 382.7244 299.76 792.74 4647 -1825.5745 -2208.0865 382.5120 299.59 977.59 4648 -1821.8507 -2205.1287 383.2780 300.19 1170.47 4649 -1824.5783 -2202.3635 377.7852 295.89 1321.92 4650 -1823.5791 -2199.7739 376.1948 294.64 1518.71 4651 -1826.1243 -2197.8272 371.7029 291.13 1657.80 4652 -1824.9152 -2197.3680 372.4528 291.71 1790.93 4653 -1824.9970 -2199.1191 374.1220 293.02 1836.39 4654 -1823.4436 -2203.1610 379.7174 297.40 1824.30 4655 -1821.9382 -2208.7828 386.8446 302.98 1739.54 4656 -1821.5520 -2214.6362 393.0842 307.87 1603.55 4657 -1824.5439 -2219.3745 394.8306 309.24 1435.66 4658 -1826.0658 -2222.3272 396.2613 310.36 1304.32 4659 -1826.1572 -2223.6220 397.4647 311.30 1203.18 4660 -1826.6015 -2223.7299 397.1284 311.04 1121.89 4661 -1826.8149 -2223.1528 396.3379 310.42 1068.95 4662 -1829.8950 -2222.2271 392.3321 307.28 1017.20 4663 -1829.2902 -2221.0793 391.7892 306.86 1020.64 4664 -1834.5194 -2219.6167 385.0973 301.62 988.78 4665 -1831.5718 -2217.8915 386.3197 302.57 1048.63 4666 -1830.9800 -2216.1597 385.1797 301.68 1069.38 4667 -1836.8141 -2214.8298 378.0157 296.07 1047.12 4668 -1841.3161 -2214.5050 373.1889 292.29 1039.08 4669 -1840.0662 -2215.4905 375.4243 294.04 1045.55 4670 -1842.9323 -2217.3547 374.4224 293.26 990.63 4671 -1843.3568 -2219.1987 375.8419 294.37 971.78 4672 -1841.2383 -2220.1590 378.9206 296.78 983.42 4673 -1842.5111 -2219.5984 377.0873 295.34 995.27 4674 -1842.5324 -2217.4752 374.9428 293.66 1064.02 4675 -1840.8487 -2214.3616 373.5130 292.54 1170.15 4676 -1840.1688 -2211.0718 370.9030 290.50 1281.73 4677 -1840.1403 -2208.4193 368.2790 288.44 1397.46 4678 -1839.7126 -2207.0329 367.3203 287.69 1511.07 4679 -1838.0952 -2207.1986 369.1034 289.09 1613.97 4680 -1836.7586 -2208.7564 371.9978 291.36 1685.36 4681 -1841.5583 -2211.1206 369.5622 289.45 1686.19 4682 -1840.8523 -2213.5155 372.6632 291.88 1721.58 4683 -1842.9732 -2215.0331 372.0599 291.41 1701.00 4684 -1840.6390 -2214.7527 374.1136 293.01 1719.71 4685 -1839.8431 -2212.2023 372.3592 291.64 1721.69 4686 -1840.1825 -2207.6415 367.4589 287.80 1735.00 4687 -1840.9889 -2202.1022 361.1133 282.83 1753.55 4688 -1839.7051 -2196.9052 357.2001 279.77 1776.32 4689 -1838.3207 -2193.1462 354.8255 277.91 1765.49 4690 -1836.2433 -2191.5224 355.2791 278.26 1724.37 4691 -1837.6375 -2192.3421 354.7047 277.81 1620.20 4692 -1835.4197 -2195.6282 360.2085 282.12 1519.54 4693 -1835.2132 -2201.0199 365.8067 286.51 1364.19 4694 -1834.1233 -2207.6040 373.4807 292.52 1204.84 4695 -1835.9892 -2214.1130 378.1238 296.15 1019.55 4696 -1834.8806 -2219.2184 384.3378 301.02 880.03 4697 -1830.7298 -2221.9526 391.2228 306.41 777.08 4698 -1833.3281 -2221.7375 388.4094 304.21 649.07 4699 -1831.6981 -2218.6791 386.9810 303.09 610.71 4700 -1834.0331 -2213.4309 379.3978 297.15 557.10 4701 -1835.8699 -2207.0710 371.2011 290.73 538.66 4702 -1839.0804 -2201.0254 361.9450 283.48 511.86 4703 -1840.3269 -2196.8494 356.5225 279.24 489.70 4704 -1837.7191 -2195.7630 358.0439 280.43 459.94 4705 -1840.0505 -2198.1078 358.0573 280.44 351.00 4706 -1841.4257 -2203.2078 361.7820 283.36 243.29 4707 -1842.2370 -2209.6114 367.3744 287.74 132.42 4708 -1841.6546 -2215.4727 373.8181 292.78 49.14 4709 -1841.3181 -2219.1837 377.8656 295.95 -0.74 4710 -1840.9128 -2219.8831 378.9703 296.82 1.67 4711 -1844.5771 -2217.7234 373.1462 292.26 23.64 4712 -1842.1820 -2213.8368 371.6547 291.09 134.22 4713 -1842.3432 -2209.6467 367.3035 287.68 214.51 4714 -1845.5026 -2206.3262 360.8237 282.60 271.77 4715 -1845.5641 -2204.5359 358.9719 281.15 338.19 4716 -1845.5782 -2204.1757 358.5976 280.86 369.52 4717 -1846.1150 -2204.5663 358.4513 280.75 377.59 4718 -1845.8837 -2204.9307 359.0471 281.21 382.13 4719 -1845.3511 -2204.8157 359.4646 281.54 383.15 4720 -1843.7599 -2204.3277 360.5678 282.40 391.80 4721 -1840.5555 -2204.0382 363.4827 284.69 408.73 4722 -1840.2263 -2204.5394 364.3131 285.34 398.70 4723 -1839.9095 -2206.0405 366.1311 286.76 398.07 4724 -1839.9229 -2208.1700 368.2472 288.42 396.95 4725 -1840.5053 -2210.0652 369.5599 289.45 400.59 4726 -1841.4865 -2210.7903 369.3039 289.25 417.57 4727 -1838.1887 -2209.7888 371.6001 291.05 483.98 4728 -1836.7350 -2207.0807 370.3457 290.06 539.65 4729 -1833.5647 -2203.3543 369.7897 289.63 625.26 4730 -1833.0388 -2199.6432 366.6044 287.13 687.99 4731 -1831.2071 -2196.8500 365.6429 286.38 761.33 4732 -1829.5831 -2195.4209 365.8379 286.53 814.72 4733 -1826.9067 -2195.3637 368.4570 288.58 858.72 4734 -1827.4436 -2196.4296 368.9860 289.00 857.18 4735 -1824.5362 -2198.3047 373.7685 292.74 869.90 4736 -1822.7004 -2200.5940 377.8936 295.97 841.18 4737 -1824.0883 -2202.7269 378.6386 296.56 773.75 4738 -1824.6988 -2204.2311 379.5323 297.26 708.67 4739 -1824.4204 -2204.9444 380.5240 298.03 640.70 4740 -1821.0301 -2205.0545 384.0243 300.78 592.06 4741 -1816.3898 -2204.9483 388.5585 304.33 547.78 4742 -1818.4680 -2204.9514 386.4834 302.70 460.96 4743 -1816.5712 -2205.3291 388.7579 304.48 433.76 4744 -1817.2688 -2206.1303 388.8615 304.56 380.83 4745 -1815.4373 -2207.0926 391.6554 306.75 360.41 4746 -1814.6651 -2207.7876 393.1225 307.90 331.17 4747 -1815.9102 -2207.8266 391.9164 306.96 300.29 4748 -1814.8446 -2207.2751 392.4305 307.36 298.89 4749 -1810.9037 -2206.6760 395.7722 309.98 308.21 4750 -1808.9075 -2206.7281 397.8206 311.58 283.01 Average Values for the Last 250 Out of 4750 Dynamics Steps Simulation Time 9.5000 Picosecond Total Energy -1826.5754 Kcal/mole (+/- 9.7009) Potential Energy -2209.5968 Kcal/mole (+/- 9.7802) Kinetic Energy 383.0214 Kcal/mole (+/- 12.7542) Temperature 299.99 Kelvin (+/- 9.99) Pressure 788.23 Atmosphere (+/- 564.66) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 4750 Dynamics Steps Current Time 9.5000 Picosecond Current Potential -2206.7281 Kcal/mole Current Kinetic 397.8206 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 19 Coordinate File anion.019 MD Step E Total E Potential E Kinetic Temp Pres 4751 -1805.1325 -2207.9713 402.8388 315.51 258.29 4752 -1807.3555 -2210.4211 403.0656 315.69 164.96 4753 -1808.0312 -2213.5078 405.4766 317.58 91.36 4754 -1810.8744 -2216.3792 405.5047 317.60 -0.89 4755 -1809.4077 -2218.2212 408.8136 320.19 -40.03 4756 -1810.2193 -2218.5533 408.3339 319.82 -85.23 4757 -1810.2397 -2217.2854 407.0458 318.81 -88.21 4758 -1810.2495 -2214.7046 404.4551 316.78 -68.14 4759 -1812.0464 -2211.3095 399.2631 312.71 -40.68 4760 -1814.5239 -2207.8178 393.2939 308.04 0.25 4761 -1816.0911 -2205.0362 388.9451 304.63 51.69 4762 -1816.5584 -2203.6120 387.0535 303.15 101.06 4763 -1812.6999 -2203.8988 391.1990 306.40 165.84 4764 -1813.6005 -2205.8470 392.2465 307.22 170.31 4765 -1812.8400 -2209.0196 396.1796 310.30 190.43 4766 -1811.5169 -2212.6194 401.1025 314.15 200.19 4767 -1807.0582 -2215.5100 408.4519 319.91 231.31 4768 -1805.9369 -2216.6184 410.6815 321.65 242.71 4769 -1807.3045 -2215.4817 408.1773 319.69 272.48 4770 -1803.8498 -2212.5790 408.7292 320.13 368.34 4771 -1798.5372 -2208.8506 410.3134 321.37 475.75 4772 -1800.2805 -2205.1807 404.9002 317.13 530.30 4773 -1800.2375 -2202.3133 402.0758 314.91 613.66 4774 -1796.0015 -2200.5844 404.5828 316.88 706.46 4775 -1795.2469 -2199.7382 404.4913 316.81 747.24 4776 -1797.7458 -2199.2275 401.4817 314.45 770.49 4777 -1803.4431 -2198.6148 395.1716 309.51 781.10 4778 -1802.2064 -2197.7755 395.5691 309.82 852.03 4779 -1803.4737 -2196.7273 393.2536 308.00 882.73 4780 -1806.9420 -2195.5868 388.6448 304.39 909.99 4781 -1807.0366 -2194.5983 387.5617 303.55 972.89 4782 -1802.9690 -2193.7632 390.7942 306.08 1060.48 4783 -1802.3229 -2192.6349 390.3120 305.70 1126.14 4784 -1803.1564 -2190.7274 387.5710 303.55 1219.47 4785 -1802.0670 -2188.0075 385.9405 302.28 1359.69 4786 -1800.1237 -2184.8920 384.7683 301.36 1522.37 4787 -1801.1440 -2182.0576 380.9136 298.34 1672.89 4788 -1799.9178 -2180.3118 380.3941 297.93 1841.71 4789 -1803.5481 -2180.2085 376.6604 295.01 1942.13 4790 -1803.0022 -2181.8283 378.8261 296.70 2047.81 4791 -1804.5606 -2184.6948 380.1342 297.73 2079.23 4792 -1808.1569 -2187.9611 379.8042 297.47 2063.70 4793 -1809.4065 -2190.9718 381.5653 298.85 2038.59 4794 -1808.9424 -2193.4214 384.4790 301.13 1989.39 4795 -1806.8399 -2195.2360 388.3961 304.20 1924.65 4796 -1803.9541 -2196.4708 392.5167 307.43 1847.23 4797 -1802.1078 -2197.2939 395.1860 309.52 1757.34 4798 -1802.8516 -2198.1202 395.2686 309.58 1657.34 4799 -1804.4329 -2199.6608 395.2279 309.55 1564.41 4800 -1801.4956 -2202.6341 401.1384 314.18 1502.54 4801 -1801.0963 -2207.2325 406.1362 318.09 1396.35 4802 -1803.7813 -2212.8808 409.0995 320.42 1267.21 4803 -1802.3630 -2218.4882 416.1252 325.92 1177.13 4804 -1805.0984 -2222.7336 417.6352 327.10 1057.58 4805 -1801.4237 -2224.6281 423.2044 331.46 1026.52 4806 -1801.6660 -2224.0190 422.3530 330.80 976.50 4807 -1803.3433 -2221.4597 418.1164 327.48 956.04 4808 -1801.9692 -2217.9341 415.9648 325.79 979.96 4809 -1802.9420 -2214.1773 411.2353 322.09 989.67 4810 -1799.9203 -2210.5261 410.6058 321.60 1048.61 4811 -1799.3164 -2206.9349 407.6185 319.26 1093.60 4812 -1802.9675 -2203.2794 400.3119 313.53 1134.94 4813 -1805.2640 -2199.7170 394.4531 308.94 1211.74 4814 -1801.8138 -2196.5727 394.7588 309.18 1324.67 4815 -1801.9205 -2194.0131 392.0926 307.10 1384.41 4816 -1803.1891 -2192.1591 388.9700 304.65 1432.49 4817 -1799.6309 -2191.2339 391.6030 306.71 1499.76 4818 -1797.1359 -2191.4234 394.2874 308.81 1524.37 4819 -1795.8717 -2192.8642 396.9925 310.93 1525.73 4820 -1798.3100 -2195.6242 397.3141 311.18 1487.99 4821 -1798.0888 -2199.5031 401.4143 314.40 1466.46 4822 -1797.0370 -2203.7834 406.7464 318.57 1433.56 4823 -1799.2021 -2207.1611 407.9590 319.52 1382.31 4824 -1800.2653 -2208.3091 408.0438 319.59 1375.11 4825 -1801.6579 -2206.5028 404.8450 317.08 1396.77 4826 -1805.8419 -2201.9507 396.1087 310.24 1432.60 4827 -1810.1129 -2195.9127 385.7998 302.17 1491.96 4828 -1808.7912 -2190.1971 381.4058 298.73 1578.61 4829 -1808.7766 -2186.2579 377.4813 295.65 1601.08 4830 -1808.4997 -2184.8015 376.3019 294.73 1583.37 4831 -1808.0199 -2185.7068 377.6869 295.81 1519.77 4832 -1804.7355 -2188.2094 383.4739 300.34 1437.00 4833 -1807.2890 -2191.2181 383.9291 300.70 1277.39 4834 -1808.2190 -2193.8089 385.5899 302.00 1136.79 4835 -1811.5919 -2195.6195 384.0277 300.78 967.50 4836 -1809.2007 -2196.8243 387.6237 303.60 844.95 4837 -1813.7814 -2197.9256 384.1442 300.87 651.33 4838 -1812.9605 -2199.4825 386.5220 302.73 522.65 4839 -1811.0001 -2201.7333 390.7332 306.03 389.20 4840 -1814.9524 -2204.1402 389.1877 304.82 228.99 4841 -1814.0761 -2205.7735 391.6974 306.79 162.02 4842 -1815.3515 -2205.7573 390.4057 305.77 115.99 4843 -1819.5371 -2203.6745 384.1374 300.86 117.87 4844 -1818.3893 -2200.0063 381.6170 298.89 220.04 4845 -1817.1019 -2195.6287 378.5268 296.47 333.79 4846 -1815.2917 -2191.2775 375.9858 294.48 459.55 4847 -1816.1878 -2187.3245 371.1367 290.68 556.43 4848 -1815.4768 -2183.9120 368.4352 288.57 653.38 4849 -1814.8364 -2181.1152 366.2788 286.88 715.95 4850 -1816.8890 -2179.0633 362.1743 283.66 728.14 4851 -1817.6170 -2178.0411 360.4242 282.29 726.34 4852 -1816.9567 -2178.3129 361.3562 283.02 696.02 4853 -1815.7717 -2179.8978 364.1261 285.19 634.20 4854 -1809.8958 -2182.5536 372.6578 291.87 579.88 4855 -1808.8424 -2185.7813 376.9388 295.23 458.11 4856 -1808.6172 -2188.9465 380.3293 297.88 338.48 4857 -1806.3698 -2191.4832 385.1134 301.63 234.58 4858 -1804.7649 -2192.8288 388.0639 303.94 126.58 4859 -1807.7837 -2192.7065 384.9228 301.48 5.73 4860 -1807.3240 -2191.6206 384.2966 300.99 -55.34 4861 -1809.7885 -2190.6901 380.9016 298.33 -140.05 4862 -1808.7668 -2191.0990 382.3322 299.45 -193.39 4863 -1809.1454 -2193.4873 384.3419 301.02 -279.24 4864 -1809.0006 -2197.6282 388.6276 304.38 -360.97 4865 -1810.6700 -2202.5957 391.9258 306.96 -447.43 4866 -1810.0023 -2207.0584 397.0561 310.98 -482.29 4867 -1813.2337 -2209.6939 396.4602 310.52 -508.70 4868 -1813.2350 -2209.7104 396.4755 310.53 -448.38 4869 -1814.1071 -2207.2735 393.1664 307.94 -365.74 4870 -1819.7614 -2203.3577 383.5963 300.44 -295.81 4871 -1821.7727 -2199.3672 377.5945 295.74 -189.49 4872 -1818.8950 -2196.2525 377.3575 295.55 -83.14 4873 -1815.7299 -2194.0330 378.3031 296.29 -11.33 4874 -1814.5533 -2192.0893 377.5361 295.69 39.04 4875 -1817.0082 -2189.7465 372.7383 291.94 76.24 4876 -1819.0924 -2186.7465 367.6541 287.95 137.56 4877 -1817.0023 -2183.2837 366.2814 286.88 229.16 4878 -1819.0220 -2179.6865 360.6646 282.48 270.27 4879 -1819.9251 -2176.4163 356.4912 279.21 319.77 4880 -1820.0211 -2173.9615 353.9404 277.21 350.39 4881 -1818.1282 -2172.6598 354.5316 277.68 366.93 4882 -1818.8430 -2172.5810 353.7380 277.06 332.51 4883 -1818.4837 -2173.5969 355.1132 278.13 291.41 4884 -1819.0155 -2175.5363 356.5208 279.23 218.99 4885 -1819.3168 -2178.3196 359.0027 281.18 132.73 4886 -1818.3634 -2182.0067 363.6432 284.81 37.01 4887 -1816.3172 -2186.5759 370.2586 289.99 -71.08 4888 -1816.4237 -2191.6858 375.2622 293.91 -206.94 4889 -1818.1774 -2196.6545 378.4771 296.43 -342.44 4890 -1820.2542 -2200.6803 380.4261 297.96 -454.76 4891 -1823.5494 -2203.1040 379.5546 297.28 -541.42 4892 -1827.7833 -2203.7022 375.9189 294.43 -591.03 4893 -1824.8865 -2202.8185 377.9320 296.00 -549.83 4894 -1823.3152 -2200.9815 377.6663 295.80 -511.29 4895 -1823.7291 -2198.6892 374.9601 293.68 -455.56 4896 -1825.1321 -2196.4718 371.3396 290.84 -379.04 4897 -1824.6237 -2194.8490 370.2253 289.97 -271.02 4898 -1826.0267 -2194.2385 368.2119 288.39 -176.56 4899 -1826.6341 -2194.9449 368.3108 288.47 -72.57 4900 -1823.7221 -2197.0558 373.3338 292.40 43.13 4901 -1824.1797 -2200.2147 376.0350 294.52 109.03 4902 -1823.6593 -2203.6866 380.0273 297.65 181.32 4903 -1821.7479 -2206.6061 384.8581 301.43 252.05 4904 -1823.6757 -2208.0494 384.3737 301.05 290.63 4905 -1824.9703 -2207.3647 382.3943 299.50 356.16 4906 -1825.5802 -2204.4394 378.8593 296.73 436.64 4907 -1827.0417 -2199.7074 372.6657 291.88 516.44 4908 -1826.2653 -2194.1071 367.8418 288.10 609.43 4909 -1829.1560 -2188.7358 359.5798 281.63 646.24 4910 -1827.6714 -2184.7710 357.0996 279.69 690.76 4911 -1826.1988 -2183.2214 357.0226 279.63 673.35 4912 -1829.0286 -2184.7513 355.7227 278.61 574.82 4913 -1829.4941 -2189.5326 360.0385 281.99 459.97 4914 -1829.4595 -2196.9675 367.5079 287.84 305.97 4915 -1830.7302 -2205.5884 374.8583 293.60 129.80 4916 -1831.7734 -2213.5719 381.7986 299.03 -22.88 4917 -1832.4872 -2219.4331 386.9459 303.06 -133.79 4918 -1832.7450 -2222.4030 389.6579 305.19 -190.01 4919 -1833.3189 -2222.4260 389.1071 304.76 -195.25 4920 -1833.9189 -2219.9668 386.0479 302.36 -149.36 4921 -1831.9440 -2215.8820 383.9380 300.71 -46.09 4922 -1832.1243 -2211.2855 379.1611 296.97 54.90 4923 -1829.5794 -2207.4688 377.8894 295.97 181.15 4924 -1832.2844 -2205.4359 373.1515 292.26 237.17 4925 -1831.5634 -2205.5654 374.0020 292.93 300.70 4926 -1828.5396 -2207.3806 378.8410 296.72 337.70 4927 -1829.7346 -2209.6827 379.9480 297.58 321.86 4928 -1830.3458 -2211.2556 380.9098 298.34 331.02 4929 -1831.5740 -2211.4566 379.8827 297.53 354.95 4930 -1833.9562 -2210.3445 376.3883 294.80 396.35 4931 -1833.4791 -2208.6397 375.1605 293.83 476.12 4932 -1831.6748 -2207.3077 375.6329 294.20 552.97 4933 -1833.9094 -2207.1341 373.2247 292.32 579.61 4934 -1833.1934 -2208.5969 375.4035 294.02 613.57 4935 -1832.4828 -2211.6887 379.2060 297.00 607.03 4936 -1835.3895 -2215.8407 380.4513 297.98 551.17 4937 -1838.4188 -2220.2422 381.8235 299.05 495.00 4938 -1834.9527 -2224.1655 389.2128 304.84 487.25 4939 -1835.8647 -2227.0139 391.1492 306.36 441.08 4940 -1831.5726 -2228.5211 396.9485 310.90 466.47 4941 -1828.9748 -2228.8216 399.8468 313.17 481.03 4942 -1830.3169 -2228.1124 397.7955 311.56 488.98 4943 -1832.0930 -2226.6793 394.5862 309.05 521.18 4944 -1827.9688 -2224.8026 396.8338 310.81 609.06 4945 -1828.9118 -2222.5292 393.6174 308.29 654.14 4946 -1826.3510 -2219.8330 393.4819 308.18 755.15 4947 -1822.9791 -2216.7124 393.7333 308.38 864.77 4948 -1826.0559 -2213.3356 387.2796 303.33 937.51 4949 -1829.3512 -2210.5094 381.1581 298.53 1028.73 4950 -1825.6381 -2209.4905 383.8524 300.64 1147.16 4951 -1823.7930 -2211.2060 387.4130 303.43 1188.32 4952 -1822.7430 -2215.8345 393.0915 307.88 1181.99 4953 -1825.4601 -2222.7727 397.3126 311.18 1108.98 4954 -1827.5468 -2230.7454 403.1986 315.79 1024.62 4955 -1827.0476 -2238.1196 411.0720 321.96 949.01 4956 -1832.1469 -2243.1945 411.0475 321.94 840.22 4957 -1830.9654 -2244.8750 413.9096 324.18 825.11 4958 -1829.9916 -2243.1022 413.1106 323.56 817.87 4959 -1827.3319 -2238.7159 411.3841 322.20 848.33 4960 -1826.6006 -2233.2810 406.6804 318.52 869.71 4961 -1829.7304 -2228.5205 398.7902 312.34 863.01 4962 -1830.5235 -2225.7058 395.1823 309.52 865.76 4963 -1833.8619 -2225.1247 391.2628 306.45 820.91 4964 -1833.5661 -2226.1787 392.6126 307.50 797.62 4965 -1834.7315 -2227.7667 393.0352 307.83 755.73 4966 -1835.7889 -2228.7928 393.0039 307.81 740.16 4967 -1838.3869 -2228.7049 390.3179 305.71 744.79 4968 -1836.4237 -2227.6836 391.2599 306.44 815.44 4969 -1832.8427 -2226.3469 393.5041 308.20 899.02 4970 -1832.3492 -2225.2926 392.9434 307.76 959.36 4971 -1831.9451 -2224.9404 392.9953 307.80 1024.54 4972 -1832.0576 -2225.3008 393.2432 308.00 1078.25 4973 -1832.6141 -2225.8001 393.1860 307.95 1126.70 4974 -1833.2412 -2225.4914 392.2502 307.22 1183.33 4975 -1833.8171 -2223.5799 389.7629 305.27 1258.27 4976 -1835.6957 -2219.9277 384.2320 300.94 1344.19 4977 -1836.4249 -2215.1831 378.7582 296.65 1453.51 4978 -1837.6617 -2210.3981 372.7364 291.94 1549.81 4979 -1837.9756 -2206.6286 368.6530 288.74 1632.76 4980 -1836.4141 -2204.6596 368.2455 288.42 1690.53 4981 -1838.1687 -2204.7949 366.6262 287.15 1674.27 4982 -1840.6288 -2206.8435 366.2147 286.83 1617.02 4983 -1840.1882 -2210.1761 369.9879 289.78 1539.79 4984 -1835.3692 -2213.8128 378.4435 296.40 1453.80 4985 -1834.8169 -2216.7012 381.8844 299.10 1312.02 4986 -1836.9965 -2218.2796 381.2831 298.63 1172.81 4987 -1833.9264 -2218.8542 384.9278 301.48 1095.94 4988 -1838.4596 -2219.0714 380.6118 298.10 962.93 4989 -1836.3898 -2219.5382 383.1485 300.09 916.71 4990 -1833.5992 -2220.4761 386.8769 303.01 864.68 4991 -1834.7047 -2221.4895 386.7848 302.94 797.52 4992 -1835.0925 -2222.0062 386.9137 303.04 768.82 4993 -1838.6965 -2221.5756 382.8791 299.88 739.81 4994 -1837.3304 -2220.1200 382.7896 299.81 783.34 4995 -1837.0814 -2217.9804 380.8990 298.33 822.02 4996 -1836.4623 -2215.8308 379.3685 297.13 876.40 4997 -1833.6439 -2214.4444 380.8005 298.25 938.71 4998 -1832.7657 -2214.1655 381.3998 298.72 960.89 4999 -1831.1310 -2214.7163 383.5853 300.43 975.57 5000 -1831.0337 -2215.3660 384.3323 301.02 965.46 Average Values for the Last 250 Out of 5000 Dynamics Steps Simulation Time 10.0000 Picosecond Total Energy -1818.5111 Kcal/mole (+/- 12.6082) Potential Energy -2204.9675 Kcal/mole (+/- 14.9356) Kinetic Energy 386.4564 Kcal/mole (+/- 14.3037) Temperature 302.68 Kelvin (+/- 11.20) Pressure 665.39 Atmosphere (+/- 619.22) Density 1.0062 Grams/cc (+/- 0.0000) Instantaneous Values for Frame Saved at 5000 Dynamics Steps Current Time 10.0000 Picosecond Current Potential -2215.3660 Kcal/mole Current Kinetic 384.3323 Kcal/mole Lattice Lengths 18.621600 18.621600 18.621600 Lattice Angles 90.000000 90.000000 90.000000 Frame Number 20 Coordinate File anion.020 ###################################################################### ########################################################################## ### ### ### Tinker --- Software Tools for Molecular Design ### ## ## ## Version 25.6 December 2025 ## ## ## ## Copyright (c) Jay William Ponder 1990-2025 ## ### All Rights Reserved ### ### ### ########################################################################## ###################################################################### Enter Cartesian Coordinate File Name : Additional Atom Definition Parameters : Type Class Symbol Description Atomic Mass Valence 1 1 O O Water (SPC) 8 15.999 2 2 2 H H Water (SPC) 1 1.008 1 3 3 Cl- Chloride Ion 17 35.453 0 4 4 X- Mystery Anion 26 57.678 0 5 5 Br- Bromide Ion 35 79.904 0 Additional Bond Stretching Parameters : Atom Classes K(S) Length 1 2 527.200 1.0000 Additional Angle Bending Parameters : Atom Classes K(B) Angle 2 1 2 37.950 109.470 Additional Urey-Bradley Parameters : Atom Classes K(UB) Distance 2 1 2 39.900 1.6330 Additional Atomic Partial Charge Parameters : Atom Type Charge 1 -0.8200 2 0.4100 3 -1.0000 4 -1.0000 5 -1.0000 Additional van der Waals Parameters : Atom Class Size Epsilon Reduction 1 3.1656 0.1554 0.000 2 0.0000 0.0000 0.000 3 4.4463 0.1070 0.000 4 4.5350 0.0985 0.000 5 4.6237 0.0900 0.000 Free Energy Perturbation Parameters : Number of FEP Hybrid Atoms 1 van der Waals Lambda Value 1.000 Electrostatics Lambda Value 1.000 Torsion Angle Lambda Value 1.000 Numbers of First and Last File to Analyze : Enter the Lambda Increment for FEP : Enter the System Temperature [300 K] : Enter Number of Blocks for Sub-Averages [1] : Consider only Intermolecular Perturbation Energy [N] : Calculation will Consider Only Intermolecular Interactions Lambda Coupling Parameter for FEP : 0.500 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.5350 0.0985 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 6.5861 -140.2624 2 0.0000 0.0000 0.0000 0.0000 7.1239 -135.6930 3 0.0000 0.0000 0.0000 0.0000 6.9480 -134.2733 4 0.0000 0.0000 0.0000 0.0000 13.0045 -155.8963 5 0.0000 0.0000 0.0000 0.0000 10.0889 -144.0971 6 0.0000 0.0000 0.0000 0.0000 8.3352 -145.4754 7 0.0000 0.0000 0.0000 0.0000 7.7666 -153.0961 8 0.0000 0.0000 0.0000 0.0000 11.7235 -146.2872 9 0.0000 0.0000 0.0000 0.0000 9.3760 -133.5156 10 0.0000 0.0000 0.0000 0.0000 5.2034 -123.9743 11 0.0000 0.0000 0.0000 0.0000 13.1033 -140.2170 12 0.0000 0.0000 0.0000 0.0000 10.6660 -151.7184 13 0.0000 0.0000 0.0000 0.0000 12.9107 -136.1347 14 0.0000 0.0000 0.0000 0.0000 6.0349 -136.0315 15 0.0000 0.0000 0.0000 0.0000 12.9740 -154.2004 16 0.0000 0.0000 0.0000 0.0000 9.2571 -148.4529 17 0.0000 0.0000 0.0000 0.0000 12.4245 -143.3837 18 0.0000 0.0000 0.0000 0.0000 9.4056 -146.3729 19 0.0000 0.0000 0.0000 0.0000 5.4923 -127.7968 20 0.0000 0.0000 0.0000 0.0000 6.0465 -128.1788 Lambda Coupling Parameter for FEP : 1.000 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.6237 0.0900 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 7.7168 -140.2624 2 0.0000 0.0000 0.0000 0.0000 8.3307 -135.6930 3 0.0000 0.0000 0.0000 0.0000 8.1136 -134.2733 4 0.0000 0.0000 0.0000 0.0000 14.7041 -155.8963 5 0.0000 0.0000 0.0000 0.0000 11.5171 -144.0971 6 0.0000 0.0000 0.0000 0.0000 9.6140 -145.4754 7 0.0000 0.0000 0.0000 0.0000 9.0016 -153.0961 8 0.0000 0.0000 0.0000 0.0000 13.2807 -146.2872 9 0.0000 0.0000 0.0000 0.0000 10.7289 -133.5156 10 0.0000 0.0000 0.0000 0.0000 6.1594 -123.9743 11 0.0000 0.0000 0.0000 0.0000 14.7713 -140.2170 12 0.0000 0.0000 0.0000 0.0000 12.1680 -151.7184 13 0.0000 0.0000 0.0000 0.0000 14.5481 -136.1347 14 0.0000 0.0000 0.0000 0.0000 7.1119 -136.0315 15 0.0000 0.0000 0.0000 0.0000 14.6555 -154.2004 16 0.0000 0.0000 0.0000 0.0000 10.6235 -148.4529 17 0.0000 0.0000 0.0000 0.0000 14.0315 -143.3837 18 0.0000 0.0000 0.0000 0.0000 10.7613 -146.3729 19 0.0000 0.0000 0.0000 0.0000 6.5215 -127.7968 20 0.0000 0.0000 0.0000 0.0000 7.0739 -128.1788 Lambda Coupling Parameter for FEP : 0.000 Hybrid van der Waals Parameters : Atom Number Size Epsilon 1 4.4463 0.1070 Hybrid Atomic Partial Charge Parameters : Atom Number Charge 1 -1.0000 Step EB EA EIT ET EV EC 1 0.0000 0.0000 0.0000 0.0000 5.4956 -140.2624 2 0.0000 0.0000 0.0000 0.0000 5.9594 -135.6930 3 0.0000 0.0000 0.0000 0.0000 5.8228 -134.2733 4 0.0000 0.0000 0.0000 0.0000 11.3479 -155.8963 5 0.0000 0.0000 0.0000 0.0000 8.7014 -144.0971 6 0.0000 0.0000 0.0000 0.0000 7.0968 -145.4754 7 0.0000 0.0000 0.0000 0.0000 6.5721 -153.0961 8 0.0000 0.0000 0.0000 0.0000 10.2068 -146.2872 9 0.0000 0.0000 0.0000 0.0000 8.0628 -133.5156 10 0.0000 0.0000 0.0000 0.0000 4.2832 -123.9743 11 0.0000 0.0000 0.0000 0.0000 11.4756 -140.2170 12 0.0000 0.0000 0.0000 0.0000 9.2066 -151.7184 13 0.0000 0.0000 0.0000 0.0000 11.3126 -136.1347 14 0.0000 0.0000 0.0000 0.0000 4.9973 -136.0315 15 0.0000 0.0000 0.0000 0.0000 11.3345 -154.2004 16 0.0000 0.0000 0.0000 0.0000 7.9318 -148.4529 17 0.0000 0.0000 0.0000 0.0000 10.8575 -143.3837 18 0.0000 0.0000 0.0000 0.0000 8.0896 -146.3729 19 0.0000 0.0000 0.0000 0.0000 4.5023 -127.7968 20 0.0000 0.0000 0.0000 0.0000 5.0552 -128.1788 Step E0 EP EM DEP DEM 1 -133.6763 -132.5457 -134.7669 1.1306 -1.0906 2 -128.5691 -127.3624 -129.7337 1.2067 -1.1645 3 -127.3253 -126.1597 -128.4505 1.1656 -1.1252 4 -142.8918 -141.1922 -144.5484 1.6996 -1.6566 5 -134.0082 -132.5800 -135.3957 1.4282 -1.3875 Block NStep BADEP BADEM BDAP BDAM 1 5 1.3262 -1.2849 1.2919 -1.3260 Step E0 EP EM DEP DEM 6 -137.1401 -135.8614 -138.3786 1.2788 -1.2384 7 -145.3296 -144.0946 -146.5240 1.2350 -1.1944 8 -134.5637 -133.0065 -136.0804 1.5572 -1.5167 9 -124.1396 -122.7867 -125.4528 1.3528 -1.3132 10 -118.7709 -117.8149 -119.6910 0.9560 -0.9201 Block NStep BADEP BADEM BDAP BDAM 2 10 1.2760 -1.2366 1.2435 -1.2668 Step E0 EP EM DEP DEM 11 -127.1138 -125.4457 -128.7415 1.6680 -1.6277 12 -141.0524 -139.5504 -142.5118 1.5020 -1.4594 13 -123.2240 -121.5866 -124.8221 1.6374 -1.5981 14 -129.9966 -128.9195 -131.0341 1.0770 -1.0376 15 -141.2264 -139.5449 -142.8659 1.6815 -1.6396 Block NStep BADEP BADEM BDAP BDAM 3 15 1.5132 -1.4725 1.4635 -1.5090 Step E0 EP EM DEP DEM 16 -139.1958 -137.8293 -140.5210 1.3664 -1.3252 17 -130.9592 -129.3522 -132.5262 1.6070 -1.5670 18 -136.9673 -135.6116 -138.2833 1.3557 -1.3160 19 -122.3045 -121.2752 -123.2945 1.0292 -0.9900 20 -122.1323 -121.1050 -123.1236 1.0273 -0.9913 Block NStep BADEP BADEM BDAP BDAM 4 20 1.2771 -1.2379 1.2370 -1.2789 Running Averages over 20 Steps with Std Error from 4 Blocks : Free Energy : DA(+) = 1.3023 with Std Error 0.0459 DA(-) = -1.3535 with Std Error 0.0486 Potential Energy : DE(+) = 1.3481 with Fluct 0.2358 and Std Error 0.0487 DE(-) = -1.3080 with Fluct 0.2347 and Std Error 0.0485 Component Energies : VDW +/- : 1.3481 -1.3080 CHG +/- : 0.0000 0.0000