Preparing data: --Reading temperatures from energydata//... --Reading total energies from energydata//... --Adding intermediate temperatures... --Computing reduced energies... Initializing MBAR: --K = number of Temperatures --L = number of Temperatures --N = number of Energies per Temperature Skipping check of whether the states have the same potential energy, as the number of states is greater than 100 Computing Expectations for E... Computing Expectations for E^2... Computing Heat Capacity as ( - ^2 ) / ( R*T^2 ) and as d/dT Analytic Error Estimates Temperature dA +/- d Cv +/- dCv (var) Cv +/- dCv (dT) ------------------------------------------------------------------------------------------------------ 280.000 0.000 242.517 +/- 1.571 1.5319 +/- 0.1077 0.6737 +/- 0.0665 280.427 -0.370 243.174 +/- 1.565 1.5477 +/- 0.1077 0.6816 +/- 0.0665 280.854 -0.742 243.839 +/- 1.558 1.5634 +/- 0.1076 0.6962 +/- 0.0664 281.281 -1.114 244.510 +/- 1.552 1.5789 +/- 0.1075 0.7107 +/- 0.0663 281.709 -1.488 245.187 +/- 1.545 1.5942 +/- 0.1074 0.7249 +/- 0.0662 282.136 -1.862 245.872 +/- 1.538 1.6093 +/- 0.1073 0.7389 +/- 0.0662 282.563 -2.238 246.562 +/- 1.531 1.6241 +/- 0.1071 0.7526 +/- 0.0661 282.990 -2.615 247.259 +/- 1.524 1.6387 +/- 0.1069 0.7661 +/- 0.0660 283.417 -2.992 247.962 +/- 1.517 1.6531 +/- 0.1068 0.7793 +/- 0.0660 283.844 -3.371 248.671 +/- 1.510 1.6671 +/- 0.1065 0.7922 +/- 0.0659 284.271 -3.751 249.386 +/- 1.503 1.6809 +/- 0.1063 0.8048 +/- 0.0659 284.698 -4.132 250.107 +/- 1.496 1.6944 +/- 0.1061 0.8171 +/- 0.0658 285.126 -4.514 250.834 +/- 1.488 1.7076 +/- 0.1058 0.8291 +/- 0.0658 285.553 -4.897 251.566 +/- 1.481 1.7205 +/- 0.1055 0.8407 +/- 0.0658 285.980 -5.281 252.303 +/- 1.473 1.7331 +/- 0.1052 0.8520 +/- 0.0657 286.407 -5.666 253.046 +/- 1.465 1.7453 +/- 0.1048 0.8630 +/- 0.0657 286.834 -6.053 253.794 +/- 1.457 1.7572 +/- 0.1044 0.8736 +/- 0.0657 287.261 -6.440 254.547 +/- 1.449 1.7688 +/- 0.1041 0.8839 +/- 0.0656 287.688 -6.829 255.305 +/- 1.441 1.7800 +/- 0.1037 0.8938 +/- 0.0656 288.116 -7.219 256.068 +/- 1.433 1.7909 +/- 0.1032 0.9034 +/- 0.0656 288.543 -7.609 256.835 +/- 1.425 1.8015 +/- 0.1028 0.9127 +/- 0.0655 288.970 -8.001 257.607 +/- 1.416 1.8118 +/- 0.1023 0.9216 +/- 0.0655 289.397 -8.395 258.383 +/- 1.408 1.8218 +/- 0.1018 0.9302 +/- 0.0655 289.824 -8.789 259.163 +/- 1.399 1.8315 +/- 0.1013 0.9386 +/- 0.0654 290.251 -9.184 259.947 +/- 1.390 1.8409 +/- 0.1008 0.9466 +/- 0.0654 290.678 -9.581 260.736 +/- 1.382 1.8501 +/- 0.1003 0.9545 +/- 0.0654 291.106 -9.979 261.528 +/- 1.373 1.8591 +/- 0.0997 0.9621 +/- 0.0653 291.533 -10.378 262.324 +/- 1.364 1.8679 +/- 0.0992 0.9695 +/- 0.0653 291.960 -10.778 263.124 +/- 1.355 1.8767 +/- 0.0986 0.9768 +/- 0.0652 292.387 -11.179 263.927 +/- 1.346 1.8853 +/- 0.0980 0.9841 +/- 0.0652 292.814 -11.582 264.734 +/- 1.337 1.8940 +/- 0.0975 0.9914 +/- 0.0651 293.241 -11.985 265.545 +/- 1.328 1.9028 +/- 0.0969 0.9987 +/- 0.0651 293.668 -12.390 266.360 +/- 1.319 1.9117 +/- 0.0963 1.0062 +/- 0.0650 294.095 -12.796 267.178 +/- 1.310 1.9210 +/- 0.0958 1.0140 +/- 0.0649 294.523 -13.204 268.001 +/- 1.301 1.9306 +/- 0.0952 1.0222 +/- 0.0649 294.950 -13.612 268.827 +/- 1.292 1.9407 +/- 0.0947 1.0309 +/- 0.0648 295.377 -14.022 269.659 +/- 1.284 1.9515 +/- 0.0942 1.0402 +/- 0.0647 295.804 -14.432 270.495 +/- 1.275 1.9632 +/- 0.0937 1.0505 +/- 0.0647 296.231 -14.844 271.336 +/- 1.266 1.9759 +/- 0.0932 1.0617 +/- 0.0646 296.658 -15.258 272.183 +/- 1.258 1.9899 +/- 0.0928 1.0742 +/- 0.0646 297.085 -15.672 273.036 +/- 1.249 2.0055 +/- 0.0924 1.0883 +/- 0.0646 297.513 -16.088 273.896 +/- 1.241 2.0228 +/- 0.0920 1.1041 +/- 0.0646 297.940 -16.505 274.764 +/- 1.233 2.0423 +/- 0.0917 1.1221 +/- 0.0646 298.367 -16.923 275.641 +/- 1.225 2.0644 +/- 0.0915 1.1426 +/- 0.0647 298.794 -17.342 276.528 +/- 1.218 2.0893 +/- 0.0914 1.1661 +/- 0.0649 299.221 -17.763 277.427 +/- 1.210 2.1177 +/- 0.0913 1.1929 +/- 0.0652 299.648 -18.185 278.338 +/- 1.203 2.1500 +/- 0.0913 1.2236 +/- 0.0656 300.075 -18.609 279.264 +/- 1.197 2.1868 +/- 0.0915 1.2588 +/- 0.0661 300.503 -19.033 280.207 +/- 1.190 2.2288 +/- 0.0917 1.2992 +/- 0.0669 300.930 -19.459 281.169 +/- 1.184 2.2768 +/- 0.0921 1.3455 +/- 0.0679 301.357 -19.887 282.153 +/- 1.179 2.3316 +/- 0.0927 1.3985 +/- 0.0691 301.784 -20.316 283.162 +/- 1.174 2.3941 +/- 0.0934 1.4592 +/- 0.0708 302.211 -20.746 284.199 +/- 1.170 2.4653 +/- 0.0943 1.5286 +/- 0.0729 302.638 -21.178 285.269 +/- 1.167 2.5464 +/- 0.0955 1.6079 +/- 0.0755 303.065 -21.611 286.376 +/- 1.165 2.6388 +/- 0.0968 1.6983 +/- 0.0787 303.492 -22.046 287.525 +/- 1.164 2.7437 +/- 0.0985 1.8012 +/- 0.0827 303.920 -22.482 288.722 +/- 1.164 2.8629 +/- 0.1005 1.9181 +/- 0.0874 304.347 -22.920 289.973 +/- 1.166 2.9978 +/- 0.1028 2.0508 +/- 0.0931 304.774 -23.361 291.286 +/- 1.169 3.1505 +/- 0.1056 2.2011 +/- 0.0998 305.201 -23.802 292.668 +/- 1.175 3.3230 +/- 0.1088 2.3709 +/- 0.1076 305.628 -24.246 294.128 +/- 1.183 3.5173 +/- 0.1126 2.5624 +/- 0.1166 306.055 -24.692 295.676 +/- 1.194 3.7358 +/- 0.1170 2.7779 +/- 0.1269 306.482 -25.141 297.323 +/- 1.210 3.9810 +/- 0.1221 3.0197 +/- 0.1384 306.910 -25.591 299.081 +/- 1.229 4.2553 +/- 0.1281 3.2904 +/- 0.1514 307.337 -26.044 300.962 +/- 1.253 4.5613 +/- 0.1351 3.5926 +/- 0.1658 307.764 -26.500 302.982 +/- 1.284 4.9018 +/- 0.1432 3.9287 +/- 0.1815 308.191 -26.959 305.155 +/- 1.321 5.2792 +/- 0.1527 4.3014 +/- 0.1987 308.618 -27.421 307.498 +/- 1.366 5.6961 +/- 0.1638 4.7129 +/- 0.2171 309.045 -27.886 310.027 +/- 1.419 6.1547 +/- 0.1767 5.1655 +/- 0.2367 309.472 -28.355 312.762 +/- 1.482 6.6567 +/- 0.1916 5.6610 +/- 0.2574 309.899 -28.828 315.720 +/- 1.555 7.2037 +/- 0.2088 6.2007 +/- 0.2787 310.327 -29.305 318.922 +/- 1.638 7.7963 +/- 0.2286 6.7851 +/- 0.3005 310.754 -29.787 322.387 +/- 1.732 8.4343 +/- 0.2511 7.4139 +/- 0.3224 311.181 -30.273 326.134 +/- 1.837 9.1164 +/- 0.2765 8.0859 +/- 0.3437 311.608 -30.765 330.181 +/- 1.953 9.8401 +/- 0.3049 8.7983 +/- 0.3639 312.035 -31.263 334.545 +/- 2.079 10.6013 +/- 0.3364 9.5470 +/- 0.3823 312.462 -31.767 339.241 +/- 2.213 11.3942 +/- 0.3708 10.3261 +/- 0.3981 312.889 -32.277 344.282 +/- 2.356 12.2113 +/- 0.4080 11.1281 +/- 0.4106 313.317 -32.795 349.675 +/- 2.504 13.0430 +/- 0.4476 11.9432 +/- 0.4190 313.744 -33.320 355.425 +/- 2.655 13.8779 +/- 0.4890 12.7602 +/- 0.4224 314.171 -33.854 361.529 +/- 2.808 14.7029 +/- 0.5315 13.5659 +/- 0.4202 314.598 -34.396 367.982 +/- 2.958 15.5031 +/- 0.5742 14.3457 +/- 0.4121 315.025 -34.947 374.768 +/- 3.103 16.2629 +/- 0.6162 15.0837 +/- 0.3980 315.452 -35.507 381.866 +/- 3.240 16.9657 +/- 0.6562 15.7638 +/- 0.3780 315.879 -36.077 389.250 +/- 3.365 17.5953 +/- 0.6931 16.3700 +/- 0.3531 316.307 -36.657 396.885 +/- 3.475 18.1362 +/- 0.7256 16.8868 +/- 0.3248 316.734 -37.248 404.729 +/- 3.567 18.5744 +/- 0.7528 17.3007 +/- 0.2956 317.161 -37.849 412.736 +/- 3.639 18.8986 +/- 0.7735 17.6003 +/- 0.2689 317.588 -38.462 420.856 +/- 3.688 19.1002 +/- 0.7871 17.7775 +/- 0.2491 318.015 -39.085 429.035 +/- 3.714 19.1741 +/- 0.7932 17.8275 +/- 0.2405 318.442 -39.719 437.218 +/- 3.716 19.1193 +/- 0.7915 17.7492 +/- 0.2450 318.869 -40.364 445.350 +/- 3.695 18.9383 +/- 0.7822 17.5453 +/- 0.2613 319.296 -41.020 453.379 +/- 3.652 18.6375 +/- 0.7658 17.2225 +/- 0.2855 319.724 -41.687 461.256 +/- 3.588 18.2264 +/- 0.7431 16.7902 +/- 0.3133 320.151 -42.364 468.935 +/- 3.506 17.7174 +/- 0.7150 16.2607 +/- 0.3409 320.578 -43.051 476.379 +/- 3.409 17.1244 +/- 0.6825 15.6483 +/- 0.3657 321.005 -43.748 483.555 +/- 3.299 16.4631 +/- 0.6467 14.9684 +/- 0.3863 321.432 -44.454 490.436 +/- 3.180 15.7493 +/- 0.6090 14.2367 +/- 0.4015 321.859 -45.169 497.004 +/- 3.055 14.9985 +/- 0.5701 13.4691 +/- 0.4111 322.286 -45.893 503.245 +/- 2.927 14.2257 +/- 0.5313 12.6802 +/- 0.4151 322.714 -46.625 509.155 +/- 2.799 13.4446 +/- 0.4932 11.8837 +/- 0.4140 323.141 -47.364 514.731 +/- 2.673 12.6672 +/- 0.4566 11.0918 +/- 0.4081 323.568 -48.111 519.978 +/- 2.551 11.9037 +/- 0.4219 10.3146 +/- 0.3983 323.995 -48.864 524.904 +/- 2.435 11.1629 +/- 0.3895 9.5608 +/- 0.3852 324.422 -49.623 529.519 +/- 2.327 10.4515 +/- 0.3596 8.8371 +/- 0.3696 324.849 -50.389 533.837 +/- 2.227 9.7744 +/- 0.3324 8.1486 +/- 0.3522 325.276 -51.160 537.874 +/- 2.135 9.1355 +/- 0.3077 7.4989 +/- 0.3335 325.704 -51.936 541.647 +/- 2.053 8.5368 +/- 0.2857 6.8901 +/- 0.3142 326.131 -52.716 545.173 +/- 1.980 7.9795 +/- 0.2661 6.3235 +/- 0.2947 326.558 -53.502 548.469 +/- 1.917 7.4639 +/- 0.2487 5.7990 +/- 0.2755 326.985 -54.291 551.555 +/- 1.861 6.9891 +/- 0.2334 5.3162 +/- 0.2568 327.412 -55.084 554.446 +/- 1.814 6.5542 +/- 0.2200 4.8738 +/- 0.2389 327.839 -55.881 557.159 +/- 1.774 6.1574 +/- 0.2082 4.4701 +/- 0.2220 328.266 -56.682 559.711 +/- 1.741 5.7969 +/- 0.1980 4.1031 +/- 0.2062 328.693 -57.485 562.116 +/- 1.713 5.4705 +/- 0.1891 3.7707 +/- 0.1916 329.121 -58.292 564.389 +/- 1.691 5.1758 +/- 0.1813 3.4706 +/- 0.1782 329.548 -59.102 566.542 +/- 1.674 4.9108 +/- 0.1746 3.2005 +/- 0.1661 329.975 -59.914 568.588 +/- 1.661 4.6729 +/- 0.1688 2.9579 +/- 0.1552 330.402 -60.729 570.537 +/- 1.652 4.4601 +/- 0.1638 2.7408 +/- 0.1456 330.829 -61.546 572.401 +/- 1.646 4.2701 +/- 0.1594 2.5468 +/- 0.1371 331.256 -62.366 574.188 +/- 1.642 4.1010 +/- 0.1557 2.3739 +/- 0.1297 331.683 -63.188 575.907 +/- 1.641 3.9507 +/- 0.1525 2.2202 +/- 0.1233 332.111 -64.012 577.566 +/- 1.642 3.8176 +/- 0.1498 2.0838 +/- 0.1179 332.538 -64.838 579.171 +/- 1.644 3.6998 +/- 0.1475 1.9630 +/- 0.1132 332.965 -65.666 580.728 +/- 1.648 3.5959 +/- 0.1456 1.8563 +/- 0.1094 333.392 -66.496 582.244 +/- 1.654 3.5044 +/- 0.1440 1.7621 +/- 0.1062 333.819 -67.328 583.724 +/- 1.661 3.4241 +/- 0.1428 1.6793 +/- 0.1036 334.246 -68.162 585.171 +/- 1.668 3.3536 +/- 0.1418 1.6065 +/- 0.1015 334.673 -68.998 586.590 +/- 1.677 3.2921 +/- 0.1410 1.5427 +/- 0.0998 335.101 -69.836 587.984 +/- 1.686 3.2384 +/- 0.1404 1.4868 +/- 0.0985 335.528 -70.675 589.357 +/- 1.696 3.1917 +/- 0.1401 1.4380 +/- 0.0975 335.955 -71.516 590.712 +/- 1.707 3.1511 +/- 0.1399 1.3955 +/- 0.0967 336.382 -72.359 592.050 +/- 1.718 3.1160 +/- 0.1398 1.3585 +/- 0.0962 336.809 -73.204 593.374 +/- 1.730 3.0857 +/- 0.1399 1.3263 +/- 0.0958 337.236 -74.050 594.686 +/- 1.742 3.0595 +/- 0.1401 1.2984 +/- 0.0955 337.663 -74.898 595.988 +/- 1.755 3.0370 +/- 0.1404 1.2741 +/- 0.0954 338.090 -75.747 597.281 +/- 1.767 3.0177 +/- 0.1408 1.2531 +/- 0.0954 338.518 -76.598 598.567 +/- 1.780 3.0011 +/- 0.1413 1.2349 +/- 0.0954 338.945 -77.451 599.845 +/- 1.794 2.9869 +/- 0.1419 1.2190 +/- 0.0955 339.372 -78.305 601.119 +/- 1.807 2.9747 +/- 0.1425 1.2052 +/- 0.0957 339.799 -79.161 602.387 +/- 1.821 2.9642 +/- 0.1431 1.1931 +/- 0.0959 340.226 -80.019 603.651 +/- 1.835 2.9551 +/- 0.1438 1.1825 +/- 0.0961 340.653 -80.878 604.911 +/- 1.849 2.9471 +/- 0.1445 1.1730 +/- 0.0964 341.080 -81.738 606.169 +/- 1.863 2.9401 +/- 0.1453 1.1645 +/- 0.0966 341.508 -82.601 607.423 +/- 1.878 2.9338 +/- 0.1461 1.1567 +/- 0.0969 341.935 -83.464 608.675 +/- 1.892 2.9281 +/- 0.1468 1.1496 +/- 0.0973 342.362 -84.330 609.925 +/- 1.906 2.9228 +/- 0.1476 1.1428 +/- 0.0976 342.789 -85.197 611.172 +/- 1.920 2.9178 +/- 0.1484 1.1363 +/- 0.0979 343.216 -86.065 612.417 +/- 1.935 2.9128 +/- 0.1492 1.1299 +/- 0.0983 343.643 -86.935 613.660 +/- 1.949 2.9079 +/- 0.1500 1.1236 +/- 0.0987 344.070 -87.807 614.901 +/- 1.963 2.9029 +/- 0.1508 1.1171 +/- 0.0990 344.497 -88.680 616.140 +/- 1.978 2.8978 +/- 0.1516 1.1106 +/- 0.0994 344.925 -89.555 617.377 +/- 1.992 2.8923 +/- 0.1523 1.1038 +/- 0.0998 345.352 -90.431 618.611 +/- 2.006 2.8866 +/- 0.1531 1.0967 +/- 0.1002 345.779 -91.309 619.843 +/- 2.020 2.8805 +/- 0.1538 1.0892 +/- 0.1006 346.206 -92.188 621.072 +/- 2.034 2.8740 +/- 0.1545 1.0813 +/- 0.1010 346.633 -93.069 622.298 +/- 2.048 2.8670 +/- 0.1552 1.0730 +/- 0.1014 347.060 -93.951 623.521 +/- 2.062 2.8595 +/- 0.1558 1.0641 +/- 0.1019 347.487 -94.835 624.741 +/- 2.076 2.8514 +/- 0.1565 1.0548 +/- 0.1023 347.915 -95.720 625.957 +/- 2.090 2.8429 +/- 0.1571 1.0449 +/- 0.1027 348.342 -96.607 627.169 +/- 2.104 2.8337 +/- 0.1577 1.0344 +/- 0.1032 348.769 -97.495 628.377 +/- 2.117 2.8239 +/- 0.1582 1.0234 +/- 0.1036 349.196 -98.385 629.581 +/- 2.131 2.8136 +/- 0.1587 1.0118 +/- 0.1040 349.623 -99.276 630.781 +/- 2.144 2.8026 +/- 0.1592 0.9996 +/- 0.1045 350.050 -100.168 631.975 +/- 2.158 2.7910 +/- 0.1597 0.9868 +/- 0.1049 350.477 -101.062 633.165 +/- 2.171 2.7789 +/- 0.1602 0.9734 +/- 0.1053 350.905 -101.958 634.349 +/- 2.185 2.7661 +/- 0.1606 0.9594 +/- 0.1058 351.332 -102.855 635.528 +/- 2.198 2.7527 +/- 0.1610 0.9448 +/- 0.1062 351.759 -103.753 636.701 +/- 2.211 2.7387 +/- 0.1613 0.9297 +/- 0.1066 352.186 -104.653 637.867 +/- 2.224 2.7242 +/- 0.1617 0.9140 +/- 0.1070 352.613 -105.554 639.028 +/- 2.238 2.7090 +/- 0.1620 0.8978 +/- 0.1074 353.040 -106.457 640.182 +/- 2.251 2.6934 +/- 0.1623 0.8810 +/- 0.1078 353.467 -107.361 641.329 +/- 2.264 2.6772 +/- 0.1625 0.8637 +/- 0.1082 353.894 -108.267 642.469 +/- 2.277 2.6604 +/- 0.1628 0.8460 +/- 0.1086 354.322 -109.173 643.601 +/- 2.291 2.6432 +/- 0.1630 0.8277 +/- 0.1090 354.749 -110.081 644.727 +/- 2.304 2.6255 +/- 0.1632 0.8090 +/- 0.1093 355.176 -110.991 645.844 +/- 2.317 2.6073 +/- 0.1634 0.7898 +/- 0.1097 355.603 -111.902 646.954 +/- 2.331 2.5887 +/- 0.1636 0.7703 +/- 0.1100 356.030 -112.814 648.056 +/- 2.344 2.5697 +/- 0.1637 0.7503 +/- 0.1103 356.457 -113.727 649.149 +/- 2.358 2.5503 +/- 0.1638 0.7300 +/- 0.1106 356.884 -114.642 650.234 +/- 2.371 2.5305 +/- 0.1639 0.7093 +/- 0.1108 357.312 -115.558 651.311 +/- 2.385 2.5104 +/- 0.1640 0.6883 +/- 0.1111 357.739 -116.476 652.379 +/- 2.399 2.4899 +/- 0.1641 0.6670 +/- 0.1113 358.166 -117.394 653.438 +/- 2.413 2.4691 +/- 0.1642 0.6455 +/- 0.1115 358.593 -118.314 654.488 +/- 2.427 2.4481 +/- 0.1642 0.6237 +/- 0.1117 359.020 -119.235 655.529 +/- 2.441 2.4268 +/- 0.1643 0.6016 +/- 0.1119 359.447 -120.158 656.561 +/- 2.455 2.4053 +/- 0.1643 0.5794 +/- 0.1121 359.874 -121.081 657.584 +/- 2.469 2.3835 +/- 0.1643 0.5569 +/- 0.1122 360.302 -122.006 658.597 +/- 2.484 2.3616 +/- 0.1643 0.5343 +/- 0.1123 360.729 -122.932 659.601 +/- 2.499 2.3395 +/- 0.1643 0.5116 +/- 0.1124 361.156 -123.859 660.596 +/- 2.514 2.3173 +/- 0.1643 0.4888 +/- 0.1124 361.583 -124.788 661.581 +/- 2.529 2.2949 +/- 0.1643 0.4658 +/- 0.1125 362.010 -125.717 662.556 +/- 2.544 2.2725 +/- 0.1643 0.4428 +/- 0.1125 362.437 -126.648 663.522 +/- 2.559 2.2499 +/- 0.1643 0.4197 +/- 0.1125 362.864 -127.580 664.478 +/- 2.575 2.2273 +/- 0.1642 0.3966 +/- 0.1125 363.291 -128.513 665.425 +/- 2.590 2.2047 +/- 0.1642 0.3735 +/- 0.1124 363.719 -129.447 666.362 +/- 2.606 2.1820 +/- 0.1641 0.3503 +/- 0.1123 364.146 -130.382 667.289 +/- 2.622 2.1593 +/- 0.1641 0.3272 +/- 0.1122 364.573 -131.318 668.206 +/- 2.638 2.1366 +/- 0.1641 0.3041 +/- 0.1121 365.000 -132.255 669.114 +/- 2.655 2.1139 +/- 0.1640 0.2924 +/- 0.1120