from real units Step Temp E_pair E_mol TotEng Press 0 70 -505.75228 0 -452.54482 -1289.8945 10 71.51666 -501.1372 0 -446.77692 -1102.2702 20 68.627449 -486.80454 0 -434.64036 -557.25431 30 62.219382 -464.49904 0 -417.20568 258.00373 40 66.134752 -444.96434 0 -394.69488 1003.497 50 70.849874 -436.29004 0 -382.43659 1356.3544 60 66.449352 -432.42014 0 -381.91155 1483.8112 70 64.101668 -427.74977 0 -379.02567 1631.116 80 67.298528 -425.2182 0 -374.06415 1727.6559 90 67.406129 -426.36017 0 -375.12433 1692.0346 100 69.296259 -429.7445 0 -377.07195 1586.9697 110 68.766655 -433.1371 0 -380.86711 1471.8688 120 70.869493 -435.96748 0 -382.09911 1382.5588 130 71.282085 -438.10592 0 -383.92394 1306.8757 140 73.624744 -439.8659 0 -383.90325 1243.5402 150 72.782476 -442.05306 0 -386.73063 1148.9243 160 75.183257 -445.73055 0 -388.58326 1014.149 170 72.569928 -449.55548 0 -394.3946 857.84071 180 76.282781 -453.2711 0 -395.28805 731.92508 190 72.221441 -456.12766 0 -401.23166 613.85425 200 74.940961 -457.68462 0 -400.7215 566.90051 210 75.466312 -458.539 0 -401.17656 536.69634 220 70.938224 -459.49087 0 -405.57026 483.54724 230 69.809752 -460.7048 0 -407.64195 429.96855 240 68.619548 -461.73997 0 -409.5818 380.68407 250 68.207225 -462.09348 0 -410.24873 359.45636 260 66.288327 -461.72488 0 -411.33868 360.84 270 64.383914 -460.8436 0 -411.90496 383.08553 280 68.556603 -459.72986 0 -407.61954 438.17067 290 67.607048 -458.08358 0 -406.69502 494.4419 300 68.776288 -457.10269 0 -404.82538 535.23093 310 71.250702 -457.25046 0 -403.09234 539.93755 320 73.777042 -457.41402 0 -401.33561 541.43021 330 76.163912 -458.04181 0 -400.14912 526.79735 340 71.909543 -459.42111 0 -404.7622 464.30238 350 74.362976 -461.52177 0 -404.99799 400.73222 360 73.646139 -462.78259 0 -406.80367 355.28062 370 69.401916 -461.80799 0 -409.05514 375.52728 380 66.662907 -460.55159 0 -409.88068 415.32553 390 64.17159 -459.57865 0 -410.8014 447.77152 400 67.505704 -458.22868 0 -406.91716 507.98371 410 65.65558 -457.24831 0 -407.34307 532.9101 420 64.642254 -456.82816 0 -407.69316 539.23392 430 68.587652 -456.22108 0 -404.08715 568.79612 440 71.741312 -455.64592 0 -401.11488 598.70212 450 73.764451 -455.58334 0 -399.5145 614.05414 460 76.567815 -455.20421 0 -397.00451 644.55646 470 71.380521 -454.44865 0 -400.19185 657.19116 480 72.287214 -453.85281 0 -398.90682 682.61935 490 70.908986 -452.97941 0 -399.08102 709.15109 500 69.723583 -452.25862 0 -399.26127 734.69668 510 67.93938 -451.55673 0 -399.91556 758.27657 520 66.170913 -451.51933 0 -401.22238 755.88295 530 63.808758 -452.29021 0 -403.78875 718.48027 540 68.764937 -453.07722 0 -400.80854 701.20814 550 68.633449 -453.98793 0 -401.8192 661.87945 560 70.185494 -455.99129 0 -402.64284 596.44587 570 70.927519 -457.55821 0 -403.64574 546.23745 580 72.929857 -457.66433 0 -402.22987 549.32604 590 73.46631 -457.03437 0 -401.19215 569.69991 600 75.314423 -457.29967 0 -400.05268 562.625 610 73.780572 -459.00078 0 -402.91968 496.18756 620 71.415075 -460.26825 0 -405.98518 440.83608 630 69.848933 -460.3269 0 -407.23427 431.07306 640 66.919632 -459.43026 0 -408.5642 453.42695 650 68.298606 -457.79179 0 -405.87758 519.12115 660 65.9603 -456.70412 0 -406.56727 554.76499 670 65.997277 -456.94074 0 -406.77577 551.66329 680 65.602207 -457.29343 0 -407.42876 537.59356 690 64.737966 -457.4026 0 -408.19485 525.30462 700 68.449449 -458.22632 0 -406.19744 504.31805 710 68.958803 -458.75174 0 -406.33571 483.50227 720 72.448536 -458.48717 0 -403.41856 503.02257 730 72.46645 -457.40465 0 -402.32242 541.197 740 72.155419 -455.56996 0 -400.72415 604.9414 750 74.465316 -454.23743 0 -397.63585 663.24127 760 75.847282 -454.52987 0 -396.87785 665.61255 770 71.176345 -454.58696 0 -400.48535 651.10762 780 69.687688 -454.24425 0 -401.27418 655.95451 790 67.207429 -455.02804 0 -403.94324 617.32024 800 67.106205 -456.22951 0 -405.22164 570.62599 810 66.239623 -457.11843 0 -406.76926 534.17619 820 64.975597 -457.04399 0 -407.65561 534.3631 830 66.900319 -456.21293 0 -405.36156 575.97962 840 69.229559 -455.25356 0 -402.63171 622.05177 850 70.748338 -455.07562 0 -401.29934 632.59749 860 74.555684 -456.12795 0 -399.45768 606.42728 870 72.630956 -456.93326 0 -401.72599 569.37073 880 74.208537 -456.51028 0 -400.10389 588.41847 890 74.327538 -455.36714 0 -398.87029 627.88268 900 74.957945 -455.46035 0 -398.48433 627.43747 910 72.029711 -456.58919 0 -401.83893 576.62091 920 70.255847 -457.80654 0 -404.40461 522.73208 930 68.418427 -458.08721 0 -406.08191 498.74383 940 64.575419 -458.01079 0 -408.92659 481.68386 950 68.226009 -459.01725 0 -407.15821 459.64301 960 66.191711 -459.92138 0 -409.60863 425.72277 970 65.691478 -460.33542 0 -410.4029 416.27861 980 68.091503 -459.94926 0 -408.19246 443.05989 990 70.802788 -458.97522 0 -405.15755 488.62396 1000 73.152426 -457.72846 0 -402.12482 541.79411 1010 74.10756 -456.59847 0 -400.26883 585.80788 1020 76.734449 -455.89649 0 -397.57013 619.64988 1030 71.955987 -455.73114 0 -401.03692 607.99418 1040 73.341176 -456.13517 0 -400.38806 595.64441 1050 73.636692 -456.62609 0 -400.65436 573.19143 1060 69.859163 -457.58253 0 -404.48212 522.20274 1070 67.988384 -458.16996 0 -406.49154 493.92205 1080 64.844933 -457.33807 0 -408.04901 512.91122 1090 66.805519 -455.20367 0 -404.42436 595.475 1100 65.391904 -453.06956 0 -403.36474 665.89403 1110 67.615734 -452.74705 0 -401.35188 687.29471 1120 68.310387 -453.56798 0 -401.64481 663.70553 1130 69.848204 -454.75174 0 -401.65966 629.67426 1140 71.992667 -456.62094 0 -401.89884 574.52871 1150 71.76791 -458.04748 0 -403.49622 526.64984 1160 73.374402 -458.24557 0 -402.4732 525.88539 1170 75.138464 -458.53804 0 -401.4248 523.02659 1180 76.427289 -458.63277 0 -400.53989 522.58375 1190 70.675437 -458.39125 0 -404.67039 505.22871 1200 68.126467 -458.90983 0 -407.12645 473.1433 1210 66.79718 -459.82786 0 -409.05488 435.74934 1220 67.004878 -459.01836 0 -408.08751 466.45825 1230 68.44186 -455.73495 0 -403.71184 585.75132 1240 68.186799 -452.62621 0 -400.79698 694.20915 1250 70.138394 -452.47741 0 -399.16476 711.18022 1260 72.379068 -454.4672 0 -399.45139 655.68818 1270 70.854908 -456.23928 0 -402.382 591.89648 1280 74.506949 -457.31256 0 -400.67934 568.27441 1290 74.615886 -457.43195 0 -400.71593 565.06442 1300 72.090429 -456.67378 0 -401.87737 581.97354 1310 72.633999 -455.85255 0 -400.64297 612.3004 1320 72.250882 -455.5617 0 -400.64333 623.28257 1330 70.571489 -455.63667 0 -401.99482 618.0872 1340 68.472742 -455.43745 0 -403.39087 618.59806 1350 64.492393 -455.78763 0 -406.76654 590.15453 1360 66.177032 -457.15728 0 -406.85569 543.15565 1370 67.315102 -458.19337 0 -407.02672 502.12729 1380 67.815622 -458.91306 0 -407.36596 469.71235 1390 68.99909 -460.49894 0 -408.05227 415.01493 1400 70.874881 -462.01003 0 -408.13757 371.65585 1410 71.870192 -461.71517 0 -407.08616 390.84279 1420 71.578392 -459.76743 0 -405.36022 464.11523 1430 74.017412 -456.99336 0 -400.73224 573.51167 1440 74.245427 -455.44596 0 -399.01152 631.45508 1450 76.452128 -454.79614 0 -396.68437 662.58544 1460 72.237869 -453.7663 0 -398.85783 680.87897 1470 72.159303 -453.28291 0 -398.43415 692.44142 1480 69.416632 -454.61528 0 -401.85124 632.23266 1490 69.168149 -457.42221 0 -404.84705 531.6088 1500 67.457691 -460.05653 0 -408.7815 432.12087 1510 66.408327 -461.51351 0 -411.0361 375.88791 1520 64.379364 -461.53526 0 -412.60009 367.4546 1530 66.355383 -459.9899 0 -409.55274 428.76689 1540 67.297674 -457.34686 0 -406.19346 527.09173 1550 69.219685 -455.66942 0 -403.05508 598.62659 1560 70.915779 -455.20991 0 -401.30636 624.33983 1570 72.901169 -455.43523 0 -400.02257 623.0246 1580 71.300843 -455.96729 0 -401.77106 598.12258 1590 74.511003 -456.36039 0 -399.72409 595.24187 1600 75.427387 -456.32413 0 -398.99128 600.85807 1610 71.826459 -455.47595 0 -400.88019 619.22417 1620 68.513066 -454.53532 0 -402.45809 643.06535 1630 66.546073 -454.53817 0 -403.95606 637.96648 1640 64.070732 -455.70671 0 -407.00613 586.71131 1650 68.144113 -458.30174 0 -406.50495 506.83338 1660 67.550162 -460.99429 0 -409.64897 407.36078 1670 67.807937 -462.34735 0 -410.80609 358.37187 1680 69.108372 -461.68396 0 -409.15424 384.5809 1690 70.545396 -459.63919 0 -406.01717 459.76132 1700 72.286622 -457.23869 0 -402.29315 550.03039 1710 73.210818 -455.81477 0 -400.16675 606.1756 1720 75.622368 -455.36396 0 -397.8829 635.10303 1730 74.023928 -454.66466 0 -398.39859 656.4367 1740 73.104823 -453.23418 0 -397.66672 700.55585 1750 71.236665 -452.99844 0 -398.85099 699.57088 1760 69.548255 -454.71246 0 -401.84837 637.3892 1770 67.798997 -455.31933 0 -403.78487 615.5232 1780 65.319305 -454.16734 0 -404.5177 653.10903 1790 64.486107 -452.32708 0 -403.31077 717.79025 1800 68.57974 -452.74272 0 -400.61481 718.73338 1810 69.465588 -455.67647 0 -402.87522 617.49747 1820 71.813938 -458.50541 0 -403.91917 519.84694 1830 74.553085 -460.46867 0 -403.80038 454.34441 1840 73.66688 -461.45339 0 -405.45871 413.46662 1850 73.971659 -461.25274 0 -405.02639 418.61528 1860 73.889929 -460.35891 0 -404.19468 445.77263 1870 73.796786 -459.8949 0 -403.80148 458.43882 1880 72.091853 -459.94279 0 -405.1453 449.8398 1890 69.396457 -459.58823 0 -406.83953 453.85345 1900 65.171468 -458.52965 0 -408.99239 477.86341 1910 65.395081 -457.6838 0 -407.97657 512.35236 1920 65.653766 -456.91955 0 -407.01569 545.33112 1930 67.14383 -455.7603 0 -404.72383 591.96691 1940 67.599503 -455.99069 0 -404.60787 584.07149 1950 67.396984 -458.03815 0 -406.80926 509.22453 1960 68.804089 -459.17028 0 -406.87184 467.71324 1970 70.519579 -458.69308 0 -405.09068 484.05185 1980 71.95763 -458.5948 0 -403.89933 494.30692 1990 75.320271 -458.25803 0 -401.00659 523.268 2000 74.682256 -457.63699 0 -400.87052 547.1463