Info: NAMD 2.6 for Linux-amd64 Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: and send feedback or bug reports to namd@ks.uiuc.edu Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 50900 for net-linux-amd64-iccstatic Info: Built Wed Aug 30 12:54:51 CDT 2006 by jim on belfast.ks.uiuc.edu Info: 1 NAMD 2.6 Linux-amd64 1 praia.ks.uiuc.edu anton Info: Running on 1 processors. Info: 7604 kB of memory in use. Info: Memory usage based on mallinfo Info: Configuration file is sim.conf TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 100 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 1000 0 0 Info: PERIODIC CELL BASIS 2 0 110 0 Info: PERIODIC CELL BASIS 3 0 0 500 Info: PERIODIC CELL CENTER 225 50 0 Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCE STRATEGY Other Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MAX SELF PARTITIONS 50 Info: MAX PAIR PARTITIONS 20 Info: SELF PARTITION ATOMS 125 Info: PAIR PARTITION ATOMS 200 Info: PAIR2 PARTITION ATOMS 400 Info: MIN ATOMS PER PATCH 100 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE ONETWO Info: DCD FILENAME output/sim.dcd Info: DCD FREQUENCY 10000 Info: DCD FIRST STEP 10000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME output/sim.xst Info: XST FREQUENCY 10000 Info: NO VELOCITY DCD OUTPUT Info: OUTPUT FILENAME output/sim Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME output/sim.restart Info: RESTART FREQUENCY 10000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 20 Info: SWITCHING OFF 35 Info: PAIRLIST DISTANCE 100 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: PATCH DIMENSION 100 Info: ENERGY OUTPUT STEPS 1000 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 10000 Info: PRESSURE OUTPUT STEPS 1000 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN DAMPING COEFFICIENT IS 2 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY POSITION Info: RANDOM NUMBER SEED 1218819865 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB input/6bar.pdb Info: STRUCTURE FILE input/6bar.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS input/scaled2.par Info: PARAMETERS input/lipid-ion.par Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 46 BONDS Info: 128 ANGLES Info: 1 DIHEDRAL Info: 0 IMPROPER Info: 0 CROSSTERM Info: 30 VDW Info: 0 VDW_PAIRS Info: **************************** Info: STRUCTURE SUMMARY: Info: 1826 ATOMS Info: 1194 BONDS Info: 1536 ANGLES Info: 0 DIHEDRALS Info: 0 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 5478 DEGREES OF FREEDOM Info: 1826 HYDROGEN GROUPS Info: TOTAL MASS = 1.68271e+06 amu Info: TOTAL CHARGE = 1 e Info: ***************************** Info: Entering startup phase 0 with 7604 kB of memory in use. Info: Entering startup phase 1 with 7604 kB of memory in use. Info: Entering startup phase 2 with 7604 kB of memory in use. Info: Entering startup phase 3 with 7604 kB of memory in use. Info: PATCH GRID IS 6 (PERIODIC) BY 1 (PERIODIC) BY 3 (PERIODIC) Info: REMOVING COM VELOCITY -0.00639605 0.0124444 -0.0046251 Info: LARGEST PATCH (9) HAS 668 ATOMS Info: CREATING 466 COMPUTE OBJECTS Info: Entering startup phase 4 with 7604 kB of memory in use. Info: Entering startup phase 5 with 7604 kB of memory in use. Info: Entering startup phase 6 with 7604 kB of memory in use. Measuring processor speeds... Done. Info: Entering startup phase 7 with 7604 kB of memory in use. Info: CREATING 466 COMPUTE OBJECTS Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 961 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 3.17637e-22 AT 34.8703 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 3.4761e-16 AT 34.8703 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 3.52648e-38 AT 34.8703 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 5.77865e-16 AT 34.8703 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 5.04871e-29 AT 34.8703 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 4.42486e-16 AT 34.8703 Info: Entering startup phase 8 with 7604 kB of memory in use. Info: Finished startup with 7604 kB of memory in use. TCL: Minimizing for 1000 steps PRESSURE: 0 705409 -133386 885379 -133386 78331.6 -245391 885379 -245391 1.28152e+06 GPRESSURE: 0 705409 -133386 885379 -133386 78331.6 -245391 885379 -245391 1.28152e+06 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 411.6722 585.3133 0.0000 0.0000 11282.1927 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 688419.0110 688419.0110 55000000.0000 688419.0110 688419.0110 OPENING EXTENDED SYSTEM TRAJECTORY FILE INITIAL STEP: 1e-06 GRADIENT TOLERANCE: 1.67696e+08 PRESSURE: 1 102601 -17998.7 123764 -17998.7 18163.9 -39367 123764 -39367 193102 GPRESSURE: 1 102601 -17998.7 123764 -17998.7 18163.9 -39367 123764 -39367 193102 ENERGY: 1 410.0054 584.7332 0.0000 0.0000 11338.1441 20646892.8307 0.0000 0.0000 0.0000 20659225.7135 0.0000 20659225.7135 20659225.7135 0.0000 104622.4200 104622.4200 55000000.0000 104622.4200 104622.4200 PRESSURE: 2 20582.4 -3179.17 22697.6 -3179.17 6661.25 -8204.12 22697.6 -8204.12 39700.1 GPRESSURE: 2 20582.4 -3179.17 22697.6 -3179.17 6661.25 -8204.12 22697.6 -8204.12 39700.1 ENERGY: 2 409.5420 583.9724 0.0000 0.0000 11385.2687 4366543.9881 0.0000 0.0000 0.0000 4378922.7712 0.0000 4378922.7712 4378922.7712 0.0000 22314.5733 22314.5733 55000000.0000 22314.5733 22314.5733 PRESSURE: 3 2371.04 -113.024 1420.82 -113.024 2849.91 -367.486 1420.82 -367.486 4292.62 GPRESSURE: 3 2371.04 -113.024 1420.82 -113.024 2849.91 -367.486 1420.82 -367.486 4292.62 ENERGY: 3 412.2149 582.1252 0.0000 0.0000 11461.5717 581650.6414 0.0000 0.0000 0.0000 594106.5532 0.0000 594106.5532 594106.5532 0.0000 3171.1867 3171.1867 55000000.0000 3171.1867 3171.1867 PRESSURE: 4 815.982 29.7033 35.6183 29.7033 2766.18 808.514 35.6183 808.514 1528.34 GPRESSURE: 4 815.982 29.7033 35.6183 29.7033 2766.18 808.514 35.6183 808.514 1528.34 ENERGY: 4 431.8705 576.4283 0.0000 0.0000 11571.1534 292353.6573 0.0000 0.0000 0.0000 304933.1095 0.0000 304933.1095 304933.1095 0.0000 1703.5005 1703.5005 55000000.0000 1703.5005 1703.5005 PRESSURE: 5 849.954 -819.702 -206.304 -819.702 3778.2 595.753 -206.304 595.753 735.881 GPRESSURE: 5 849.954 -819.702 -206.304 -819.702 3778.2 595.753 -206.304 595.753 735.881 ENERGY: 5 527.6433 575.4159 0.0000 0.0000 11684.1409 309532.5931 0.0000 0.0000 0.0000 322319.7932 0.0000 322319.7932 322319.7932 0.0000 1788.0122 1788.0122 55000000.0000 1788.0122 1788.0122 BRACKET: 1.2e-05 289173 -3.52223e+11 5.87741e+09 -1.71618e+10 PRESSURE: 6 846.341 48.082 59.4992 48.082 2684.82 741.846 59.4992 741.846 1556.19 GPRESSURE: 6 846.341 48.082 59.4992 48.082 2684.82 741.846 59.4992 741.846 1556.19 ENERGY: 6 429.0511 577.0721 0.0000 0.0000 11562.0716 290779.5680 0.0000 0.0000 0.0000 303347.7628 0.0000 303347.7628 303347.7628 0.0000 1695.7841 1695.7841 55000000.0000 1695.7841 1695.7841 BRACKET: 4e-06 290759 -3.52223e+11 1.85854e+09 5.87741e+09 PRESSURE: 7 879.297 60.4755 82.8201 60.4755 2622.19 679.43 82.8201 679.43 1588.98 GPRESSURE: 7 879.297 60.4755 82.8201 60.4755 2622.19 679.43 82.8201 679.43 1588.98 ENERGY: 7 426.6753 577.6732 0.0000 0.0000 11553.5813 290937.1400 0.0000 0.0000 0.0000 303495.0698 0.0000 303495.0698 303495.0698 0.0000 1696.8229 1696.8229 55000000.0000 1696.8229 1696.8229 BRACKET: 7.6e-07 1585.35 -2.88255e+09 1.85854e+09 5.87741e+09 PRESSURE: 8 859.118 53.6348 68.766 53.6348 2657.88 716.561 68.766 716.561 1568.54 GPRESSURE: 8 859.118 53.6348 68.766 53.6348 2657.88 716.561 68.766 716.561 1568.54 ENERGY: 8 428.0590 577.3163 0.0000 0.0000 11558.6292 290639.6638 0.0000 0.0000 0.0000 303203.6684 0.0000 303203.6684 303203.6684 0.0000 1695.1796 1695.1796 55000000.0000 1695.1796 1695.1796 BRACKET: 3.6e-07 291.401 -2.88255e+09 6.3678e+07 1.85854e+09 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 4e-06 GRADIENT TOLERANCE: 9.66495e+06 PRESSURE: 9 807.396 21.518 62.6946 21.518 1567.06 -40.1885 62.6946 -40.1885 926.213 GPRESSURE: 9 807.396 21.518 62.6946 21.518 1567.06 -40.1885 62.6946 -40.1885 926.213 ENERGY: 9 426.8953 577.4268 0.0000 0.0000 11417.7240 173138.4882 0.0000 0.0000 0.0000 185560.5342 0.0000 185560.5342 185560.5342 0.0000 1100.2213 1100.2213 55000000.0000 1100.2213 1100.2213 PRESSURE: 10 764.068 4.00507 66.9731 4.00507 1429.93 -88.9429 66.9731 -88.9429 828.09 GPRESSURE: 10 764.068 4.00507 66.9731 4.00507 1429.93 -88.9429 66.9731 -88.9429 828.09 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10 430.4914 578.7388 0.0000 0.0000 11322.5180 154869.1953 0.0000 0.0000 0.0000 167200.9435 0.0000 167200.9435 167200.9435 0.0000 1007.3612 1007.3612 55000000.0000 1007.3612 1007.3612 PRESSURE: 11 684.437 -23.0553 61.5555 -23.0553 1284.28 -110.983 61.5555 -110.983 690.563 GPRESSURE: 11 684.437 -23.0553 61.5555 -23.0553 1284.28 -110.983 61.5555 -110.983 690.563 ENERGY: 11 450.5697 583.4150 0.0000 0.0000 11197.6756 131099.7724 0.0000 0.0000 0.0000 143331.4327 0.0000 143331.4327 143331.4327 0.0000 886.4264 886.4264 55000000.0000 886.4264 886.4264 PRESSURE: 12 530.074 -14.9711 20.5017 -14.9711 1069.75 -92.2055 20.5017 -92.2055 484.467 GPRESSURE: 12 530.074 -14.9711 20.5017 -14.9711 1069.75 -92.2055 20.5017 -92.2055 484.467 ENERGY: 12 528.1593 596.4680 0.0000 0.0000 11058.5758 93459.3318 0.0000 0.0000 0.0000 105642.5350 0.0000 105642.5350 105642.5350 0.0000 694.7646 694.7646 55000000.0000 694.7646 694.7646 PRESSURE: 13 420.909 44.5627 -5.53861 44.5627 902.511 -92.0063 -5.53861 -92.0063 320.193 GPRESSURE: 13 420.909 44.5627 -5.53861 44.5627 902.511 -92.0063 -5.53861 -92.0063 320.193 ENERGY: 13 670.6972 841.4312 0.0000 0.0000 10933.6423 64755.9677 0.0000 0.0000 0.0000 77201.7384 0.0000 77201.7384 77201.7384 0.0000 547.8712 547.8712 55000000.0000 547.8712 547.8712 PRESSURE: 14 7.00086e+07 3.78623e+08 4.79786e+07 3.78623e+08 2.0477e+09 2.5948e+08 4.79786e+07 2.5948e+08 3.28814e+07 GPRESSURE: 14 7.00086e+07 3.78623e+08 4.79786e+07 3.78623e+08 2.0477e+09 2.5948e+08 4.79786e+07 2.5948e+08 3.28814e+07 ENERGY: 14 1293.0442 1489.6249 0.0000 0.0000 10769.3872 99999999.9999 0.0000 0.0000 0.0000 99999999.9999 0.0000 99999999.9999 99999999.9999 0.0000 99999999.9999 99999999.9999 55000000.0000 99999999.9999 99999999.9999 BRACKET: 9.6e-05 1.41825e+11 -1.84695e+09 2.04989e+08 -6.23376e+10 PRESSURE: 15 417.093 29.7034 2.28711 29.7034 899.203 -84.9398 2.28711 -84.9398 325.569 GPRESSURE: 15 417.093 29.7034 2.28711 29.7034 899.203 -84.9398 2.28711 -84.9398 325.569 ENERGY: 15 662.3034 801.1565 0.0000 0.0000 10942.2020 64620.8049 0.0000 0.0000 0.0000 77026.4668 0.0000 77026.4668 77026.4668 0.0000 547.2884 547.2884 55000000.0000 547.2884 547.2884 BRACKET: 3.2e-05 28616.1 -1.84695e+09 -9.08257e+07 2.04989e+08 PRESSURE: 16 417.695 33.9303 0.283557 33.9303 899.798 -86.8048 0.283557 -86.8048 323.381 GPRESSURE: 16 417.695 33.9303 0.283557 33.9303 899.798 -86.8048 0.283557 -86.8048 323.381 ENERGY: 16 665.0074 813.5301 0.0000 0.0000 10939.4844 64561.9920 0.0000 0.0000 0.0000 76980.0139 0.0000 76980.0139 76980.0139 0.0000 546.9580 546.9580 55000000.0000 546.9580 546.9580 BRACKET: 3.2e-06 221.725 -9.08257e+07 -1.68519e+06 2.04989e+08 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 1.6e-05 GRADIENT TOLERANCE: 36405.7 PRESSURE: 17 396.082 23.1364 3.16726 23.1364 855.624 -76.2996 3.16726 -76.2996 306.064 GPRESSURE: 17 396.082 23.1364 3.16726 23.1364 855.624 -76.2996 3.16726 -76.2996 306.064 ENERGY: 17 664.5707 812.2606 0.0000 0.0000 10947.9210 59151.3941 0.0000 0.0000 0.0000 71576.1464 0.0000 71576.1464 71576.1464 0.0000 519.2566 519.2566 55000000.0000 519.2566 519.2566 PRESSURE: 18 377.356 15.1698 5.20375 15.1698 817.813 -67.5853 5.20375 -67.5853 290.377 GPRESSURE: 18 377.356 15.1698 5.20375 15.1698 817.813 -67.5853 5.20375 -67.5853 290.377 ENERGY: 18 664.2458 811.1820 0.0000 0.0000 10956.2937 54455.5966 0.0000 0.0000 0.0000 66887.3182 0.0000 66887.3182 66887.3182 0.0000 495.1821 495.1821 55000000.0000 495.1821 495.1821 PRESSURE: 19 346.237 4.75388 7.66856 4.75388 756.045 -53.9129 7.66856 -53.9129 262.994 GPRESSURE: 19 346.237 4.75388 7.66856 4.75388 756.045 -53.9129 7.66856 -53.9129 262.994 ENERGY: 19 663.9379 809.5856 0.0000 0.0000 10972.8544 46649.9146 0.0000 0.0000 0.0000 59096.2925 0.0000 59096.2925 59096.2925 0.0000 455.0919 455.0919 55000000.0000 455.0919 455.0919 PRESSURE: 20 300.187 -4.82019 9.44786 -4.82019 667.106 -35.4247 9.44786 -35.4247 220.094 GPRESSURE: 20 300.187 -4.82019 9.44786 -4.82019 667.106 -35.4247 9.44786 -35.4247 220.094 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20 664.7345 808.4115 0.0000 0.0000 11005.2829 35146.0027 0.0000 0.0000 0.0000 47624.4316 0.0000 47624.4316 47624.4316 0.0000 395.7955 395.7955 55000000.0000 395.7955 395.7955 PRESSURE: 21 241.915 -9.7108 9.22997 -9.7108 557.169 -14.25 9.22997 -14.25 163.967 GPRESSURE: 21 241.915 -9.7108 9.22997 -9.7108 557.169 -14.25 9.22997 -14.25 163.967 ENERGY: 21 672.3378 812.7900 0.0000 0.0000 11067.6907 20736.1450 0.0000 0.0000 0.0000 33288.9635 0.0000 33288.9635 33288.9635 0.0000 321.0169 321.0169 55000000.0000 321.0169 321.0169 PRESSURE: 22 184.144 -10.8292 6.47608 -10.8292 444.169 6.70966 6.47608 6.70966 109.212 GPRESSURE: 22 184.144 -10.8292 6.47608 -10.8292 444.169 6.70966 6.47608 6.70966 109.212 ENERGY: 22 714.3233 848.1868 0.0000 0.0000 11184.3926 6455.8981 0.0000 0.0000 0.0000 19202.8008 0.0000 19202.8008 19202.8008 0.0000 245.8415 245.8415 55000000.0000 245.8415 245.8415 PRESSURE: 23 150.165 -20.6596 0.287619 -20.6596 368.611 32.0234 0.287619 32.0234 78.9453 GPRESSURE: 23 150.165 -20.6596 0.287619 -20.6596 368.611 32.0234 0.287619 32.0234 78.9453 ENERGY: 23 923.6831 1039.9028 0.0000 0.0000 11391.5239 -1973.2480 0.0000 0.0000 0.0000 11381.8618 0.0000 11381.8618 11381.8618 0.0000 199.2405 199.2405 55000000.0000 199.2405 199.2405 PRESSURE: 24 4318.56 -209.69 2233.52 -209.69 348.951 -5.4506 2233.52 -5.4506 1366.89 GPRESSURE: 24 4318.56 -209.69 2233.52 -209.69 348.951 -5.4506 2233.52 -5.4506 1366.89 ENERGY: 24 1938.0724 1807.6310 0.0000 0.0000 11735.2690 357105.5633 0.0000 0.0000 0.0000 372586.5357 0.0000 372586.5357 372586.5357 0.0000 2011.4658 2011.4658 55000000.0000 2011.4658 2011.4658 BRACKET: 0.001536 361205 -3.46731e+07 -803169 1.37098e+09 PRESSURE: 25 150.756 -25.9451 -1.77736 -25.9451 366.673 38.2283 -1.77736 38.2283 78.6576 GPRESSURE: 25 150.756 -25.9451 -1.77736 -25.9451 366.673 38.2283 -1.77736 38.2283 78.6576 ENERGY: 25 987.8475 1095.2052 0.0000 0.0000 11429.3050 -1963.5523 0.0000 0.0000 0.0000 11548.8054 0.0000 11548.8054 11548.8054 0.0000 198.6955 198.6955 55000000.0000 198.6955 198.6955 BRACKET: 0.0006144 7820.94 -3.46731e+07 -803169 4.04378e+06 PRESSURE: 26 150.074 -21.4325 -0.0121943 -21.4325 368.069 32.9865 -0.0121943 32.9865 78.7896 GPRESSURE: 26 150.074 -21.4325 -0.0121943 -21.4325 368.069 32.9865 -0.0121943 32.9865 78.7896 ENERGY: 26 933.7347 1048.6695 0.0000 0.0000 11397.8314 -2005.1072 0.0000 0.0000 0.0000 11375.1283 0.0000 11375.1283 11375.1283 0.0000 198.9775 198.9775 55000000.0000 198.9775 198.9775 BRACKET: 0.0001024 173.677 -803169 5507.76 4.04378e+06 NEW SEARCH DIRECTION INITIAL STEP: 6.4e-05 GRADIENT TOLERANCE: 7979.42 PRESSURE: 27 148.008 -17.2984 1.29872 -17.2984 334.978 19.8141 1.29872 19.8141 71.1688 GPRESSURE: 27 148.008 -17.2984 1.29872 -17.2984 334.978 19.8141 1.29872 19.8141 71.1688 ENERGY: 27 940.8836 1055.4689 0.0000 0.0000 11400.6030 -4778.5424 0.0000 0.0000 0.0000 8618.4131 0.0000 8618.4131 8618.4131 0.0000 184.7182 184.7182 55000000.0000 184.7182 184.7182 PRESSURE: 28 146.216 -14.7715 1.92154 -14.7715 318.046 14.1677 1.92154 14.1677 67.1867 GPRESSURE: 28 146.216 -14.7715 1.92154 -14.7715 318.046 14.1677 1.92154 14.1677 67.1867 ENERGY: 28 948.3552 1062.8120 0.0000 0.0000 11403.2151 -6233.8405 0.0000 0.0000 0.0000 7180.5419 0.0000 7180.5419 7180.5419 0.0000 177.1494 177.1494 55000000.0000 177.1494 177.1494 PRESSURE: 29 143.14 -11.567 2.47451 -11.567 299.835 9.85669 2.47451 9.85669 62.6761 GPRESSURE: 29 143.14 -11.567 2.47451 -11.567 299.835 9.85669 2.47451 9.85669 62.6761 ENERGY: 29 964.2957 1079.0950 0.0000 0.0000 11408.0089 -7860.5175 0.0000 0.0000 0.0000 5590.8821 0.0000 5590.8821 5590.8821 0.0000 168.5504 168.5504 55000000.0000 168.5504 168.5504 PRESSURE: 30 138.315 -7.73949 2.88543 -7.73949 278.871 7.07281 2.88543 7.07281 56.8541 GPRESSURE: 30 138.315 -7.73949 2.88543 -7.73949 278.871 7.07281 2.88543 7.07281 56.8541 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30 1000.3790 1117.7571 0.0000 0.0000 11416.0796 -9814.6753 0.0000 0.0000 0.0000 3719.5404 0.0000 3719.5404 3719.5404 0.0000 158.0133 158.0133 55000000.0000 158.0133 158.0133 PRESSURE: 31 132.021 -3.53166 3.27057 -3.53166 252.021 4.79571 3.27057 4.79571 48.2627 GPRESSURE: 31 132.021 -3.53166 3.27057 -3.53166 252.021 4.79571 3.27057 4.79571 48.2627 ENERGY: 31 1091.1642 1216.5487 0.0000 0.0000 11426.8208 -12341.4765 0.0000 0.0000 0.0000 1393.0572 0.0000 1393.0572 1393.0572 0.0000 144.1017 144.1017 55000000.0000 144.1017 144.1017 PRESSURE: 32 128.161 1.44413 5.06088 1.44413 224.091 3.64479 5.06088 3.64479 37.4769 GPRESSURE: 32 128.161 1.44413 5.06088 1.44413 224.091 3.64479 5.06088 3.64479 37.4769 ENERGY: 32 1362.3263 1472.7648 0.0000 0.0000 11429.5169 -14788.2864 0.0000 0.0000 0.0000 -523.6785 0.0000 -523.6785 -523.6785 0.0000 129.9096 129.9096 55000000.0000 129.9096 129.9096 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 33 157.836 7.86214 30.6355 7.86214 245.042 10.0857 30.6355 10.0857 45.4068 GPRESSURE: 33 157.836 7.86214 30.6355 7.86214 245.042 10.0857 30.6355 10.0857 45.4068 ENERGY: 33 2368.5572 2054.1126 0.0000 0.0000 11385.9995 -10479.0788 0.0000 0.0000 0.0000 5329.5905 0.0000 5329.5905 5329.5905 0.0000 149.4286 149.4286 55000000.0000 149.4286 149.4286 BRACKET: 0.0023861 5853.27 -4.41032e+06 -616789 9.23533e+06 PRESSURE: 34 128.641 2.38141 5.83764 2.38141 221.461 3.78469 5.83764 3.78469 36.1663 GPRESSURE: 34 128.641 2.38141 5.83764 2.38141 221.461 3.78469 5.83764 3.78469 36.1663 ENERGY: 34 1433.1765 1529.3743 0.0000 0.0000 11427.9000 -14957.0246 0.0000 0.0000 0.0000 -566.5739 0.0000 -566.5739 -566.5739 0.0000 128.7561 128.7561 55000000.0000 128.7561 128.7561 BRACKET: 0.00159073 5896.16 -616789 80802.9 9.23533e+06 PRESSURE: 35 128.563 2.27187 5.73732 2.27187 221.717 3.76223 5.73732 3.76223 36.3026 GPRESSURE: 35 128.563 2.27187 5.73732 2.27187 221.717 3.76223 5.73732 3.76223 36.3026 ENERGY: 35 1424.7014 1522.7966 0.0000 0.0000 11428.1134 -14942.9188 0.0000 0.0000 0.0000 -567.3073 0.0000 -567.3073 -567.3073 0.0000 128.8609 128.8609 55000000.0000 128.8609 128.8609 BRACKET: 0.000159073 43.6288 -616789 -750 80802.9 NEW SEARCH DIRECTION INITIAL STEP: 0.000256 GRADIENT TOLERANCE: 170.616 PRESSURE: 36 126.133 1.36694 4.83123 1.36694 219.439 3.20818 4.83123 3.20818 35.158 GPRESSURE: 36 126.133 1.36694 4.83123 1.36694 219.439 3.20818 4.83123 3.20818 35.158 ENERGY: 36 1419.8170 1516.6567 0.0000 0.0000 11414.4921 -15305.2441 0.0000 0.0000 0.0000 -954.2783 0.0000 -954.2783 -954.2783 0.0000 126.9098 126.9098 55000000.0000 126.9098 126.9098 PRESSURE: 37 124.19 0.740638 4.13434 0.740638 217.461 2.78165 4.13434 2.78165 34.1353 GPRESSURE: 37 124.19 0.740638 4.13434 0.740638 217.461 2.78165 4.13434 2.78165 34.1353 ENERGY: 37 1415.0072 1510.6139 0.0000 0.0000 11400.6628 -15608.3408 0.0000 0.0000 0.0000 -1282.0569 0.0000 -1282.0569 -1282.0569 0.0000 125.2620 125.2620 55000000.0000 125.2620 125.2620 PRESSURE: 38 121.331 0.0377809 3.16485 0.0377809 214.148 2.18338 3.16485 2.18338 32.352 GPRESSURE: 38 121.331 0.0377809 3.16485 0.0377809 214.148 2.18338 3.16485 2.18338 32.352 ENERGY: 38 1405.6111 1498.8202 0.0000 0.0000 11372.4248 -16088.9455 0.0000 0.0000 0.0000 -1812.0893 0.0000 -1812.0893 -1812.0893 0.0000 122.6102 122.6102 55000000.0000 122.6102 122.6102 PRESSURE: 39 118 -0.236125 2.1197 -0.236125 209.111 1.50865 2.1197 1.50865 29.4287 GPRESSURE: 39 118 -0.236125 2.1197 -0.236125 209.111 1.50865 2.1197 1.50865 29.4287 ENERGY: 39 1387.7098 1476.4061 0.0000 0.0000 11313.9056 -16750.9210 0.0000 0.0000 0.0000 -2572.8994 0.0000 -2572.8994 -2572.8994 0.0000 118.8464 118.8464 55000000.0000 118.8464 118.8464 PRESSURE: 40 115.757 0.924969 1.0031 0.924969 202.484 0.656152 1.0031 0.656152 24.903 GPRESSURE: 40 115.757 0.924969 1.0031 0.924969 202.484 0.656152 1.0031 0.656152 24.903 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40 1355.4567 1436.3228 0.0000 0.0000 11190.2459 -17486.6559 0.0000 0.0000 0.0000 -3504.6305 0.0000 -3504.6305 -3504.6305 0.0000 114.3812 114.3812 55000000.0000 114.3812 114.3812 PRESSURE: 41 129.787 14.3527 -6.45817 14.3527 203.505 -5.37192 -6.45817 -5.37192 20.97 GPRESSURE: 41 129.787 14.3527 -6.45817 14.3527 203.505 -5.37192 -6.45817 -5.37192 20.97 ENERGY: 41 1305.2197 1375.4277 0.0000 0.0000 10922.2739 -16517.0931 0.0000 0.0000 0.0000 -2914.1717 0.0000 -2914.1717 -2914.1717 0.0000 118.0875 118.0875 55000000.0000 118.0875 118.0875 BRACKET: 0.00594288 931.731 -635080 -326184 1.02479e+06 PRESSURE: 42 116.701 2.8793 -0.0353942 2.8793 200.053 -0.202728 -0.0353942 -0.202728 22.5372 GPRESSURE: 42 116.701 2.8793 -0.0353942 2.8793 200.053 -0.202728 -0.0353942 -0.202728 22.5372 ENERGY: 42 1336.0586 1412.5130 0.0000 0.0000 11101.1735 -17650.8041 0.0000 0.0000 0.0000 -3801.0591 0.0000 -3801.0591 -3801.0591 0.0000 113.0970 113.0970 55000000.0000 113.0970 113.0970 BRACKET: 0.00396192 886.887 -326184 -94523.4 1.02479e+06 PRESSURE: 43 117.226 3.48648 -0.351368 3.48648 199.806 -0.462224 -0.351368 -0.462224 22.1336 GPRESSURE: 43 117.226 3.48648 -0.351368 3.48648 199.806 -0.462224 -0.351368 -0.462224 22.1336 ENERGY: 43 1332.3094 1407.9468 0.0000 0.0000 11082.2724 -17641.5025 0.0000 0.0000 0.0000 -3818.9739 0.0000 -3818.9739 -3818.9739 0.0000 113.0553 113.0553 55000000.0000 113.0553 113.0553 BRACKET: 0.00260221 904.802 -94523.4 -31051 1.02479e+06 PRESSURE: 44 117.767 4.0577 -0.650499 4.0577 199.684 -0.706848 -0.650499 -0.706848 21.8302 GPRESSURE: 44 117.767 4.0577 -0.650499 4.0577 199.684 -0.706848 -0.650499 -0.706848 21.8302 ENERGY: 44 1329.3035 1404.2955 0.0000 0.0000 11066.6541 -17619.7880 0.0000 0.0000 0.0000 -3819.5349 0.0000 -3819.5349 -3819.5349 0.0000 113.0937 113.0937 55000000.0000 113.0937 113.0937 BRACKET: 0.00231971 905.363 -31051 27224.9 1.02479e+06 PRESSURE: 45 117.506 3.7866 -0.508266 3.7866 199.73 -0.590646 -0.508266 -0.590646 21.9662 GPRESSURE: 45 117.506 3.7866 -0.508266 3.7866 199.73 -0.590646 -0.508266 -0.590646 21.9662 ENERGY: 45 1330.6757 1405.9612 0.0000 0.0000 11073.8370 -17631.4315 0.0000 0.0000 0.0000 -3820.9576 0.0000 -3820.9576 -3820.9576 0.0000 113.0674 113.0674 55000000.0000 113.0674 113.0674 BRACKET: 0.000231971 1.98375 -31051 -291.176 27224.9 PRESSURE: 46 117.531 3.81303 -0.522109 3.81303 199.725 -0.601963 -0.522109 -0.601963 21.9523 GPRESSURE: 46 117.531 3.81303 -0.522109 3.81303 199.725 -0.601963 -0.522109 -0.601963 21.9523 ENERGY: 46 1330.5379 1405.7938 0.0000 0.0000 11073.1195 -17630.3976 0.0000 0.0000 0.0000 -3820.9464 0.0000 -3820.9464 -3820.9464 0.0000 113.0694 113.0694 55000000.0000 113.0694 113.0694 BRACKET: 0.000136101 1.98375 -31051 -291.176 2401.39 PRESSURE: 47 117.508 3.78946 -0.50976 3.78946 199.73 -0.591867 -0.50976 -0.591867 21.9647 GPRESSURE: 47 117.508 3.78946 -0.50976 3.78946 199.73 -0.591867 -0.50976 -0.591867 21.9647 ENERGY: 47 1330.6608 1405.9431 0.0000 0.0000 11073.7593 -17631.3210 0.0000 0.0000 0.0000 -3820.9578 0.0000 -3820.9578 -3820.9578 0.0000 113.0676 113.0676 55000000.0000 113.0676 113.0676 BRACKET: 1.06523e-05 0.0113958 -291.176 -0.391904 2401.39 NEW SEARCH DIRECTION INITIAL STEP: 0.001024 GRADIENT TOLERANCE: 177.865 PRESSURE: 48 113.276 1.28208 0.588423 1.28208 195.744 0.132675 0.588423 0.132675 20.0177 GPRESSURE: 48 113.276 1.28208 0.588423 1.28208 195.744 0.132675 0.588423 0.132675 20.0177 ENERGY: 48 1313.1768 1384.4797 0.0000 0.0000 11017.7863 -18234.1437 0.0000 0.0000 0.0000 -4518.7008 0.0000 -4518.7008 -4518.7008 0.0000 109.6794 109.6794 55000000.0000 109.6794 109.6794 PRESSURE: 49 111.029 0.211059 1.12252 0.211059 192.995 0.436812 1.12252 0.436812 18.3289 GPRESSURE: 49 111.029 0.211059 1.12252 0.211059 192.995 0.436812 1.12252 0.436812 18.3289 ENERGY: 49 1296.9086 1364.0799 0.0000 0.0000 10959.7476 -18610.6336 0.0000 0.0000 0.0000 -4989.8975 0.0000 -4989.8975 -4989.8975 0.0000 107.4509 107.4509 55000000.0000 107.4509 107.4509 PRESSURE: 50 108.676 -0.470564 1.62077 -0.470564 189.055 0.64025 1.62077 0.64025 15.3835 GPRESSURE: 50 108.676 -0.470564 1.62077 -0.470564 189.055 0.64025 1.62077 0.64025 15.3835 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50 1268.0997 1326.8109 0.0000 0.0000 10838.8169 -19098.3819 0.0000 0.0000 0.0000 -5664.6544 0.0000 -5664.6544 -5664.6544 0.0000 104.3716 104.3716 55000000.0000 104.3716 104.3716 PRESSURE: 51 106.799 -0.068515 2.26714 -0.068515 184.375 1.05074 2.26714 1.05074 10.5811 GPRESSURE: 51 106.799 -0.068515 2.26714 -0.068515 184.375 1.05074 2.26714 1.05074 10.5811 ENERGY: 51 1225.9244 1267.3386 0.0000 0.0000 10582.8439 -19625.7850 0.0000 0.0000 0.0000 -6549.6782 0.0000 -6549.6782 -6549.6782 0.0000 100.5848 100.5848 55000000.0000 100.5848 100.5848 PRESSURE: 52 118.369 21.9517 17.1208 21.9517 216.969 26.9736 17.1208 26.9736 19.8054 GPRESSURE: 52 118.369 21.9517 17.1208 21.9517 216.969 26.9736 17.1208 26.9736 19.8054 ENERGY: 52 1207.0598 1210.2383 0.0000 0.0000 10030.9159 -15755.0420 0.0000 0.0000 0.0000 -3306.8280 0.0000 -3306.8280 -3306.8280 0.0000 118.3812 118.3812 55000000.0000 118.3812 118.3812 BRACKET: 0.00602854 3242.85 -570633 -307552 3.96532e+06 PRESSURE: 53 106.738 0.408432 2.55042 0.408432 183.902 1.39397 2.55042 1.39397 9.50336 GPRESSURE: 53 106.738 0.408432 2.55042 0.408432 183.902 1.39397 2.55042 1.39397 9.50336 ENERGY: 53 1218.0283 1254.5451 0.0000 0.0000 10509.5647 -19675.6081 0.0000 0.0000 0.0000 -6693.4700 0.0000 -6693.4700 -6693.4700 0.0000 100.0480 100.0480 55000000.0000 100.0480 100.0480 BRACKET: 0.00401903 3386.64 -307552 -205708 3.96532e+06 PRESSURE: 54 106.832 0.849732 2.79349 0.849732 183.89 1.72652 2.79349 1.72652 8.9103 GPRESSURE: 54 106.832 0.849732 2.79349 0.849732 183.89 1.72652 2.79349 1.72652 8.9103 ENERGY: 54 1213.9369 1247.3523 0.0000 0.0000 10463.2726 -19675.3192 0.0000 0.0000 0.0000 -6750.7573 0.0000 -6750.7573 -6750.7573 0.0000 99.8774 99.8774 55000000.0000 99.8774 99.8774 BRACKET: 0.00346446 3443.93 -205708 -121694 3.96532e+06 PRESSURE: 55 107.022 1.37609 3.0788 1.37609 184.123 2.14096 3.0788 2.14096 8.44965 GPRESSURE: 55 107.022 1.37609 3.0788 1.37609 184.123 2.14096 3.0788 2.14096 8.44965 ENERGY: 55 1210.8129 1241.4046 0.0000 0.0000 10421.2907 -19647.8699 0.0000 0.0000 0.0000 -6774.3618 0.0000 -6774.3618 -6774.3618 0.0000 99.8651 99.8651 55000000.0000 99.8651 99.8651 BRACKET: 0.00311801 3467.53 -121694 -25992.6 3.96532e+06 PRESSURE: 56 107.297 1.9847 3.41051 1.9847 184.583 2.64164 3.41051 2.64164 8.11511 GPRESSURE: 56 107.297 1.9847 3.41051 1.9847 184.583 2.64164 3.41051 2.64164 8.11511 ENERGY: 56 1208.4565 1236.4775 0.0000 0.0000 10383.2543 -19595.2193 0.0000 0.0000 0.0000 -6767.0310 0.0000 -6767.0310 -6767.0310 0.0000 99.9984 99.9984 55000000.0000 99.9984 99.9984 BRACKET: 0.000592422 23.6045 -121694 -25992.6 82268.1 PRESSURE: 57 107.081 1.51462 3.15401 1.51462 184.213 2.25301 3.15401 2.25301 8.35816 GPRESSURE: 57 107.081 1.51462 3.15401 1.51462 184.213 2.25301 3.15401 2.25301 8.35816 ENERGY: 57 1210.1848 1240.1382 0.0000 0.0000 10411.8276 -19637.4719 0.0000 0.0000 0.0000 -6775.3213 0.0000 -6775.3213 -6775.3213 0.0000 99.8842 99.8842 55000000.0000 99.8842 99.8842 BRACKET: 0.000280621 8.29035 -25992.6 -1205.89 82268.1 PRESSURE: 58 107.1 1.55796 3.17757 1.55796 184.244 2.28831 3.17757 2.28831 8.3316 GPRESSURE: 58 107.1 1.55796 3.17757 1.55796 184.244 2.28831 3.17757 2.28831 8.3316 ENERGY: 58 1210.0010 1239.7619 0.0000 0.0000 10408.9763 -19634.0047 0.0000 0.0000 0.0000 -6775.2655 0.0000 -6775.2655 -6775.2655 0.0000 99.8917 99.8917 55000000.0000 99.8917 99.8917 BRACKET: 9.10431e-05 0.95952 -25992.6 -1205.89 6526.91 PRESSURE: 59 107.084 1.52134 3.15767 1.52134 184.218 2.25848 3.15767 2.25848 8.35397 GPRESSURE: 59 107.084 1.52134 3.15767 1.52134 184.218 2.25848 3.15767 2.25848 8.35397 ENERGY: 59 1210.1559 1240.0792 0.0000 0.0000 10411.3818 -19636.9402 0.0000 0.0000 0.0000 -6775.3233 0.0000 -6775.3233 -6775.3233 0.0000 99.8853 99.8853 55000000.0000 99.8853 99.8853 BRACKET: 2.10642e-05 0.0578117 -1205.89 -5.13914 6526.91 NEW SEARCH DIRECTION INITIAL STEP: 0.004096 GRADIENT TOLERANCE: 78.1315 PRESSURE: 60 104.714 -0.234689 2.05709 -0.234689 178.6 1.40198 2.05709 1.40198 3.98232 GPRESSURE: 60 104.714 -0.234689 2.05709 -0.234689 178.6 1.40198 2.05709 1.40198 3.98232 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60 1140.4582 1174.1715 0.0000 0.0000 10016.8262 -20264.6490 0.0000 0.0000 0.0000 -7933.1931 0.0000 -7933.1931 -7933.1931 0.0000 95.7652 95.7652 55000000.0000 95.7652 95.7652 PRESSURE: 61 103.988 -0.237835 1.83101 -0.237835 176.393 1.55182 1.83101 1.55182 0.609153 GPRESSURE: 61 103.988 -0.237835 1.83101 -0.237835 176.393 1.55182 1.83101 1.55182 0.609153 ENERGY: 61 1084.5946 1120.2310 0.0000 0.0000 9626.1515 -20509.7114 0.0000 0.0000 0.0000 -8678.7342 0.0000 -8678.7342 -8678.7342 0.0000 93.6635 93.6635 55000000.0000 93.6635 93.6635 PRESSURE: 62 103.926 0.179222 1.70109 0.179222 175.174 1.81548 1.70109 1.81548 -4.75481 GPRESSURE: 62 103.926 0.179222 1.70109 0.179222 175.174 1.81548 1.70109 1.81548 -4.75481 ENERGY: 62 1013.5992 1048.7886 0.0000 0.0000 8857.0083 -20640.4714 0.0000 0.0000 0.0000 -9721.0753 0.0000 -9721.0753 -9721.0753 0.0000 91.4485 91.4485 55000000.0000 91.4485 91.4485 PRESSURE: 63 115.84 9.1234 0.156365 9.1234 192.211 -0.15832 0.156365 -0.15832 -10.2852 GPRESSURE: 63 115.84 9.1234 0.156365 9.1234 192.211 -0.15832 0.156365 -0.15832 -10.2852 ENERGY: 63 1028.1559 1055.9835 0.0000 0.0000 7367.4681 -18601.6517 0.0000 0.0000 0.0000 -9150.0442 0.0000 -9150.0442 -9150.0442 0.0000 99.2553 99.2553 55000000.0000 99.2553 99.2553 BRACKET: 0.0147193 1042.34 -271012 -151179 422412 PRESSURE: 64 105.393 1.14281 1.66136 1.14281 177.228 1.78643 1.66136 1.78643 -7.6427 GPRESSURE: 64 105.393 1.14281 1.66136 1.14281 177.228 1.78643 1.66136 1.78643 -7.6427 ENERGY: 64 995.3266 1027.9270 0.0000 0.0000 8311.9898 -20401.5267 0.0000 0.0000 0.0000 -10066.2833 0.0000 -10066.2833 -10066.2833 0.0000 91.6595 91.6595 55000000.0000 91.6595 91.6595 BRACKET: 0.00981287 916.239 -151179 -36512.4 422412 PRESSURE: 65 105.865 1.44267 1.6399 1.44267 177.929 1.74271 1.6399 1.74271 -8.06568 GPRESSURE: 65 105.865 1.44267 1.6399 1.44267 177.929 1.74271 1.6399 1.74271 -8.06568 ENERGY: 65 994.9121 1026.9605 0.0000 0.0000 8216.4238 -20319.4735 0.0000 0.0000 0.0000 -10081.1771 0.0000 -10081.1771 -10081.1771 0.0000 91.9093 91.9093 55000000.0000 91.9093 91.9093 BRACKET: 0.00627012 931.133 -36512.4 -10609.3 422412 PRESSURE: 66 106.362 1.76487 1.61142 1.76487 178.665 1.68832 1.61142 1.68832 -8.42179 GPRESSURE: 66 106.362 1.76487 1.61142 1.76487 178.665 1.68832 1.61142 1.68832 -8.42179 ENERGY: 66 995.2546 1026.7982 0.0000 0.0000 8130.6367 -20232.7732 0.0000 0.0000 0.0000 -10080.0838 0.0000 -10080.0838 -10080.0838 0.0000 92.2016 92.2016 55000000.0000 92.2016 92.2016 BRACKET: 0.00119132 14.8938 -36512.4 -10609.3 14852.5 PRESSURE: 67 106.066 1.57225 1.62908 1.57225 178.227 1.72157 1.62908 1.72157 -8.21912 GPRESSURE: 67 106.066 1.57225 1.62908 1.57225 178.227 1.72157 1.62908 1.72157 -8.21912 ENERGY: 67 994.9744 1026.8099 0.0000 0.0000 8180.1286 -20284.3766 0.0000 0.0000 0.0000 -10082.4637 0.0000 -10082.4637 -10082.4637 0.0000 92.0247 92.0247 55000000.0000 92.0247 92.0247 BRACKET: 0.00056431 2.37992 -10609.3 -112.951 14852.5 PRESSURE: 68 106.094 1.59067 1.62747 1.59067 178.27 1.71847 1.62747 1.71847 -8.23974 GPRESSURE: 68 106.094 1.59067 1.62747 1.59067 178.27 1.71847 1.62747 1.71847 -8.23974 ENERGY: 68 994.9923 1026.7987 0.0000 0.0000 8175.1763 -20279.4108 0.0000 0.0000 0.0000 -10082.4436 0.0000 -10082.4436 -10082.4436 0.0000 92.0414 92.0414 55000000.0000 92.0414 92.0414 BRACKET: 0.000271156 1.28654 -10609.3 -112.951 1349.79 PRESSURE: 69 106.069 1.57409 1.62892 1.57409 178.232 1.72126 1.62892 1.72126 -8.22118 GPRESSURE: 69 106.069 1.57409 1.62892 1.57409 178.232 1.72126 1.62892 1.72126 -8.22118 ENERGY: 69 994.9761 1026.8087 0.0000 0.0000 8179.6333 -20283.8819 0.0000 0.0000 0.0000 -10082.4638 0.0000 -10082.4638 -10082.4638 0.0000 92.0264 92.0264 55000000.0000 92.0264 92.0264 BRACKET: 3.25727e-05 0.0202534 -112.951 32.9837 1349.79 NEW SEARCH DIRECTION INITIAL STEP: 0.008192 GRADIENT TOLERANCE: 65.3823 PRESSURE: 70 101.027 -0.831059 1.42173 -0.831059 171.744 1.78502 1.42173 1.78502 -11.964 GPRESSURE: 70 101.027 -0.831059 1.42173 -0.831059 171.744 1.78502 1.42173 1.78502 -11.964 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70 981.9671 995.1781 0.0000 0.0000 7398.2093 -20991.1967 0.0000 0.0000 0.0000 -11615.8422 0.0000 -11615.8422 -11615.8422 0.0000 86.9358 86.9358 55000000.0000 86.9358 86.9358 PRESSURE: 71 99.3779 -0.759891 0.99736 -0.759891 169.061 1.6711 0.99736 1.6711 -15.0277 GPRESSURE: 71 99.3779 -0.759891 0.99736 -0.759891 169.061 1.6711 0.99736 1.6711 -15.0277 ENERGY: 71 1001.8964 1000.7855 0.0000 0.0000 6633.3416 -21200.1748 0.0000 0.0000 0.0000 -12564.1513 0.0000 -12564.1513 -12564.1513 0.0000 84.4704 84.4704 55000000.0000 84.4704 84.4704 PRESSURE: 72 99.9011 0.487866 1.95894 0.487866 168.02 2.36574 1.95894 2.36574 -17.7984 GPRESSURE: 72 99.9011 0.487866 1.95894 0.487866 168.02 2.36574 1.95894 2.36574 -17.7984 ENERGY: 72 1124.3595 1127.8328 0.0000 0.0000 5145.9847 -20906.1761 0.0000 0.0000 0.0000 -13507.9991 0.0000 -13507.9991 -13507.9991 0.0000 83.3741 83.3741 55000000.0000 83.3741 83.3741 PRESSURE: 73 138827 -79517.5 182462 -79517.5 45764.2 -104589 182462 -104589 239962 GPRESSURE: 73 138827 -79517.5 182462 -79517.5 45764.2 -104589 182462 -104589 239962 ENERGY: 73 1634.3900 1914.0835 0.0000 0.0000 2296.1172 27956292.1059 0.0000 0.0000 0.0000 27962136.6966 0.0000 27962136.6966 27962136.6966 0.0000 141517.7183 141517.7183 55000000.0000 141517.7183 141517.7183 BRACKET: 0.0237825 2.79756e+07 -205624 54411.6 4.53456e+07 PRESSURE: 74 99.0301 -0.0774221 1.12364 -0.0774221 167.71 1.92783 1.12364 1.92783 -18.1353 GPRESSURE: 74 99.0301 -0.0774221 1.12364 -0.0774221 167.71 1.92783 1.12364 1.92783 -18.1353 ENERGY: 74 1098.6013 1097.5736 0.0000 0.0000 5375.9673 -21081.4421 0.0000 0.0000 0.0000 -13509.2999 0.0000 -13509.2999 -13509.2999 0.0000 82.8682 82.8682 55000000.0000 82.8682 82.8682 BRACKET: 0.00792751 945.149 -205624 -42061.4 54411.6 PRESSURE: 75 99.3657 0.15357 1.44268 0.15357 167.826 2.09926 1.44268 2.09926 -18.0621 GPRESSURE: 75 99.3657 0.15357 1.44268 0.15357 167.826 2.09926 1.44268 2.09926 -18.0621 ENERGY: 75 1110.8810 1111.8452 0.0000 0.0000 5263.6268 -21009.8032 0.0000 0.0000 0.0000 -13523.4502 0.0000 -13523.4502 -13523.4502 0.0000 83.0432 83.0432 55000000.0000 83.0432 83.0432 BRACKET: 0.00124328 15.4511 -42061.4 -2635.98 54411.6 PRESSURE: 76 99.4097 0.182248 1.48478 0.182248 167.842 2.12138 1.48478 2.12138 -18.0455 GPRESSURE: 76 99.4097 0.182248 1.48478 0.182248 167.842 2.12138 1.48478 2.12138 -18.0455 ENERGY: 76 1112.2019 1113.3974 0.0000 0.0000 5251.8494 -21000.9124 0.0000 0.0000 0.0000 -13523.4637 0.0000 -13523.4637 -13523.4637 0.0000 83.0686 83.0686 55000000.0000 83.0686 83.0686 BRACKET: 0.00063673 15.4646 -2635.98 2239.06 54411.6 PRESSURE: 77 99.3893 0.169032 1.46532 0.169032 167.834 2.11116 1.46532 2.11116 -18.0533 GPRESSURE: 77 99.3893 0.169032 1.46532 0.169032 167.834 2.11116 1.46532 2.11116 -18.0533 ENERGY: 77 1111.5978 1112.6870 0.0000 0.0000 5257.2291 -21005.0100 0.0000 0.0000 0.0000 -13523.4961 0.0000 -13523.4961 -13523.4961 0.0000 83.0568 83.0568 55000000.0000 83.0568 83.0568 BRACKET: 6.3673e-05 0.0458441 -2635.98 -7.63073 2239.06 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 33.4773 PRESSURE: 78 96.7472 -0.0679806 0.0516353 -0.0679806 164.933 0.87805 0.0516353 0.87805 -20.9807 GPRESSURE: 78 96.7472 -0.0679806 0.0516353 -0.0679806 164.933 0.87805 0.0516353 0.87805 -20.9807 ENERGY: 78 1112.0628 1081.7937 0.0000 0.0000 4418.3733 -21344.5054 0.0000 0.0000 0.0000 -14732.2756 0.0000 -14732.2756 -14732.2756 0.0000 80.2331 80.2331 55000000.0000 80.2331 80.2331 PRESSURE: 79 97.2949 0.0568933 -0.509423 0.0568933 164.184 0.223678 -0.509423 0.223678 -21.7689 GPRESSURE: 79 97.2949 0.0568933 -0.509423 0.0568933 164.184 0.223678 -0.509423 0.223678 -21.7689 ENERGY: 79 1126.7856 1074.3277 0.0000 0.0000 3588.0190 -21228.2986 0.0000 0.0000 0.0000 -15439.1663 0.0000 -15439.1663 -15439.1663 0.0000 79.9034 79.9034 55000000.0000 79.9034 79.9034 PRESSURE: 80 103.434 0.0802138 -4.45011 0.0802138 169.502 -1.50669 -4.45011 -1.50669 -19.2909 GPRESSURE: 80 103.434 0.0802138 -4.45011 0.0802138 169.502 -1.50669 -4.45011 -1.50669 -19.2909 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80 1200.9611 1130.8815 0.0000 0.0000 1949.9654 -20014.6731 0.0000 0.0000 0.0000 -15732.8650 0.0000 -15732.8650 -15732.8650 0.0000 84.5483 84.5483 55000000.0000 84.5483 84.5483 PRESSURE: 81 136.233 56.1885 -7.0545 56.1885 627.004 -184.096 -7.0545 -184.096 80.1727 GPRESSURE: 81 136.233 56.1885 -7.0545 56.1885 627.004 -184.096 -7.0545 -184.096 80.1727 ENERGY: 81 1546.2788 1531.0398 0.0000 0.0000 -1273.3439 19194.2498 0.0000 0.0000 0.0000 20998.2245 0.0000 20998.2245 20998.2245 0.0000 281.1364 281.1364 55000000.0000 281.1364 281.1364 BRACKET: 0.0327621 36731.1 -97759.2 50345.6 9.0981e+06 PRESSURE: 82 101.071 -0.0505853 -2.68531 -0.0505853 166.293 -0.824932 -2.68531 -0.824932 -20.7812 GPRESSURE: 82 101.071 -0.0505853 -2.68531 -0.0505853 166.293 -0.824932 -2.68531 -0.824932 -20.7812 ENERGY: 82 1170.0362 1101.9026 0.0000 0.0000 2480.8540 -20569.5321 0.0000 0.0000 0.0000 -15816.7393 0.0000 -15816.7393 -15816.7393 0.0000 82.1940 82.1940 55000000.0000 82.1940 82.1940 BRACKET: 0.0109207 377.573 -97759.2 -2090.53 50345.6 PRESSURE: 83 101.309 -0.0519996 -2.84787 -0.0519996 166.526 -0.88305 -2.84787 -0.88305 -20.6633 GPRESSURE: 83 101.309 -0.0519996 -2.84787 -0.0519996 166.526 -0.88305 -2.84787 -0.88305 -20.6633 ENERGY: 83 1172.8293 1104.3403 0.0000 0.0000 2427.6463 -20521.4106 0.0000 0.0000 0.0000 -15816.5947 0.0000 -15816.5947 -15816.5947 0.0000 82.3907 82.3907 55000000.0000 82.3907 82.3907 BRACKET: 0.00771748 377.573 -97759.2 -2090.53 2908.34 PRESSURE: 84 101.17 -0.0514099 -2.75282 -0.0514099 166.388 -0.849109 -2.75282 -0.849109 -20.7327 GPRESSURE: 84 101.17 -0.0514099 -2.75282 -0.0514099 166.388 -0.849109 -2.75282 -0.849109 -20.7327 ENERGY: 84 1171.1975 1102.9106 0.0000 0.0000 2458.5758 -20549.5792 0.0000 0.0000 0.0000 -15816.8953 0.0000 -15816.8953 -15816.8953 0.0000 82.2754 82.2754 55000000.0000 82.2754 82.2754 BRACKET: 0.000355912 0.300522 -2090.53 -1.50815 2908.34 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 78.1502 PRESSURE: 85 96.9992 0.887415 -0.550594 0.887415 164.429 -1.5402 -0.550594 -1.5402 -20.3463 GPRESSURE: 85 96.9992 0.887415 -0.550594 0.887415 164.429 -1.5402 -0.550594 -1.5402 -20.3463 ENERGY: 85 1181.0881 1096.5917 0.0000 0.0000 1481.0994 -20727.8799 0.0000 0.0000 0.0000 -16969.1006 0.0000 -16969.1006 -16969.1006 0.0000 80.3606 80.3606 55000000.0000 80.3606 80.3606 PRESSURE: 86 119.619 3.61036 2.8583 3.61036 167.614 -1.86252 2.8583 -1.86252 -16.7286 GPRESSURE: 86 119.619 3.61036 2.8583 3.61036 167.614 -1.86252 2.8583 -1.86252 -16.7286 ENERGY: 86 1214.6485 1124.8157 0.0000 0.0000 502.8679 -18724.2071 0.0000 0.0000 0.0000 -15881.8750 0.0000 -15881.8750 -15881.8750 0.0000 90.1681 90.1681 55000000.0000 90.1681 90.1681 BRACKET: 0.00800274 1152.21 -781502 -70832.4 974966 PRESSURE: 87 97.5961 0.965565 -0.513683 0.965565 164.555 -1.64999 -0.513683 -1.64999 -20.1163 GPRESSURE: 87 97.5961 0.965565 -0.513683 0.965565 164.555 -1.64999 -0.513683 -1.64999 -20.1163 ENERGY: 87 1183.4594 1097.9015 0.0000 0.0000 1379.8657 -20652.2632 0.0000 0.0000 0.0000 -16991.0366 0.0000 -16991.0366 -16991.0366 0.0000 80.6782 80.6782 55000000.0000 80.6782 80.6782 BRACKET: 0.00400137 1109.16 -70832.4 -34368.3 974966 PRESSURE: 88 98.2711 1.04736 -0.466933 1.04736 164.695 -1.7431 -0.466933 -1.7431 -19.8998 GPRESSURE: 88 98.2711 1.04736 -0.466933 1.04736 164.695 -1.7431 -0.466933 -1.7431 -19.8998 ENERGY: 88 1185.7208 1099.3367 0.0000 0.0000 1292.0802 -20574.1051 0.0000 0.0000 0.0000 -16996.9674 0.0000 -16996.9674 -16996.9674 0.0000 81.0222 81.0222 55000000.0000 81.0222 81.0222 BRACKET: 0.00358766 1115.09 -34368.3 2217.54 974966 PRESSURE: 89 98.1962 1.03849 -0.472454 1.03849 164.68 -1.73395 -0.472454 -1.73395 -19.9221 GPRESSURE: 89 98.1962 1.03849 -0.472454 1.03849 164.68 -1.73395 -0.472454 -1.73395 -19.9221 ENERGY: 89 1185.4861 1099.1807 0.0000 0.0000 1300.8584 -20582.5018 0.0000 0.0000 0.0000 -16996.9766 0.0000 -16996.9766 -16996.9766 0.0000 80.9846 80.9846 55000000.0000 80.9846 80.9846 BRACKET: 0.000358766 5.93999 -34368.3 -1697.37 2217.54 PRESSURE: 90 98.2285 1.04232 -0.47008 1.04232 164.686 -1.73793 -0.47008 -1.73793 -19.9124 GPRESSURE: 90 98.2285 1.04232 -0.47008 1.04232 164.686 -1.73793 -0.47008 -1.73793 -19.9124 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90 1185.5879 1099.2481 0.0000 0.0000 1297.0426 -20578.8685 0.0000 0.0000 0.0000 -16996.9898 0.0000 -16996.9898 -16996.9898 0.0000 81.0009 81.0009 55000000.0000 81.0009 81.0009 BRACKET: 3.58766e-05 0.0224232 -1697.37 -3.07486 2217.54 NEW SEARCH DIRECTION INITIAL STEP: 0.005 GRADIENT TOLERANCE: 51.8894 PRESSURE: 91 95.4713 0.216456 0.541962 0.216456 164.14 -0.525619 0.541962 -0.525619 -22.8262 GPRESSURE: 91 95.4713 0.216456 0.541962 0.216456 164.14 -0.525619 0.541962 -0.525619 -22.8262 ENERGY: 91 1172.8273 1076.8498 0.0000 0.0000 828.7358 -20883.0693 0.0000 0.0000 0.0000 -17804.6563 0.0000 -17804.6563 -17804.6563 0.0000 78.9283 78.9283 55000000.0000 78.9283 78.9283 PRESSURE: 92 94.6963 -0.234298 0.603328 -0.234298 164.556 -0.332238 0.603328 -0.332238 -22.7633 GPRESSURE: 92 94.6963 -0.234298 0.603328 -0.234298 164.556 -0.332238 0.603328 -0.332238 -22.7633 ENERGY: 92 1165.0560 1062.4013 0.0000 0.0000 362.5525 -20828.4004 0.0000 0.0000 0.0000 -18238.3906 0.0000 -18238.3906 -18238.3906 0.0000 78.8296 78.8296 55000000.0000 78.8296 78.8296 PRESSURE: 93 98.7799 -1.13435 0.390463 -1.13435 167.388 -0.397785 0.390463 -0.397785 -20.6868 GPRESSURE: 93 98.7799 -1.13435 0.390463 -1.13435 167.388 -0.397785 0.390463 -0.397785 -20.6868 ENERGY: 93 1164.5715 1057.2968 0.0000 0.0000 -563.2788 -20143.9773 0.0000 0.0000 0.0000 -18485.3878 0.0000 -18485.3878 -18485.3878 0.0000 81.8271 81.8271 55000000.0000 81.8271 81.8271 PRESSURE: 94 312.26 -14.4082 -9.30372 -14.4082 185.981 -1.2403 -9.30372 -1.2403 -2.18267 GPRESSURE: 94 312.26 -14.4082 -9.30372 -14.4082 185.981 -1.2403 -9.30372 -1.2403 -2.18267 ENERGY: 94 1222.3174 1141.8753 0.0000 0.0000 -2391.8634 -3789.8579 0.0000 0.0000 0.0000 -3817.5286 0.0000 -3817.5286 -3817.5286 0.0000 165.3528 165.3528 55000000.0000 165.3528 165.3528 BRACKET: 0.0141689 14667.9 -141100 65979.2 6.41809e+06 PRESSURE: 95 96.582 -0.842445 0.474795 -0.842445 166.32 -0.353042 0.474795 -0.353042 -21.472 GPRESSURE: 95 96.582 -0.842445 0.474795 -0.842445 166.32 -0.353042 0.474795 -0.353042 -21.472 ENERGY: 95 1162.6881 1055.5341 0.0000 0.0000 -305.9151 -20429.7381 0.0000 0.0000 0.0000 -18517.4310 0.0000 -18517.4310 -18517.4310 0.0000 80.4767 80.4767 55000000.0000 80.4767 80.4767 BRACKET: 0.00472298 279.04 -141100 -12745.2 65979.2 PRESSURE: 96 96.8808 -0.888739 0.462153 -0.888739 166.487 -0.359485 0.462153 -0.359485 -21.3497 GPRESSURE: 96 96.8808 -0.888739 0.462153 -0.888739 166.487 -0.359485 0.462153 -0.359485 -21.3497 ENERGY: 96 1162.9009 1055.6618 0.0000 0.0000 -350.2054 -20387.3636 0.0000 0.0000 0.0000 -18519.0063 0.0000 -18519.0063 -18519.0063 0.0000 80.6727 80.6727 55000000.0000 80.6727 80.6727 BRACKET: 0.00131733 33.6185 -12745.2 -1059.78 65979.2 PRESSURE: 97 97.0352 -0.911517 0.455823 -0.911517 166.57 -0.362777 0.455823 -0.362777 -21.289 GPRESSURE: 97 97.0352 -0.911517 0.455823 -0.911517 166.57 -0.362777 0.455823 -0.362777 -21.289 ENERGY: 97 1163.0199 1055.7493 0.0000 0.0000 -371.5331 -20366.0395 0.0000 0.0000 0.0000 -18518.8033 0.0000 -18518.8033 -18518.8033 0.0000 80.7719 80.7719 55000000.0000 80.7719 80.7719 BRACKET: 0.00033555 1.57534 -12745.2 -1059.78 4807.34 PRESSURE: 98 96.9083 -0.892848 0.461017 -0.892848 166.502 -0.360074 0.461017 -0.360074 -21.3387 GPRESSURE: 98 96.9083 -0.892848 0.461017 -0.892848 166.502 -0.360074 0.461017 -0.360074 -21.3387 ENERGY: 98 1162.9217 1055.6764 0.0000 0.0000 -354.0756 -20383.5395 0.0000 0.0000 0.0000 -18519.0169 0.0000 -18519.0169 -18519.0169 0.0000 80.6904 80.6904 55000000.0000 80.6904 80.6904 BRACKET: 0.000109087 0.213531 -1059.78 -6.97129 4807.34 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 35.4071 PRESSURE: 99 93.1692 -0.485739 0.591011 -0.485739 165.567 -0.537806 0.591011 -0.537806 -22.857 GPRESSURE: 99 93.1692 -0.485739 0.591011 -0.485739 165.567 -0.537806 0.591011 -0.537806 -22.857 ENERGY: 99 1136.3267 1018.4341 0.0000 0.0000 -1008.8762 -20708.6260 0.0000 0.0000 0.0000 -19562.7414 0.0000 -19562.7414 -19562.7414 0.0000 78.6264 78.6264 55000000.0000 78.6264 78.6264 PRESSURE: 100 96.5901 -0.535492 0.613754 -0.535492 166.402 -0.920334 0.613754 -0.920334 -22.3374 GPRESSURE: 100 96.5901 -0.535492 0.613754 -0.535492 166.402 -0.920334 0.613754 -0.920334 -22.3374 Info: Initial time: 1 CPUs 0.0360611 s/step 0.00417374 days/ns 8696 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100 1120.8085 1001.0571 0.0000 0.0000 -1662.5596 -20365.0448 0.0000 0.0000 0.0000 -19905.7388 0.0000 -19905.7388 -19905.7388 0.0000 80.2181 80.2181 55000000.0000 80.2181 80.2181 PRESSURE: 101 295.138 0.332563 2.1681 0.332563 172.878 -3.23557 2.1681 -3.23557 -18.107 GPRESSURE: 101 295.138 0.332563 2.1681 0.332563 172.878 -3.23557 2.1681 -3.23557 -18.107 ENERGY: 101 1122.1316 1024.6569 0.0000 0.0000 -2957.0146 -6803.6132 0.0000 0.0000 0.0000 -7613.8394 0.0000 -7613.8394 -7613.8394 0.0000 149.9697 149.9697 55000000.0000 149.9697 149.9697 BRACKET: 0.0141146 12291.9 -139018 14076.7 5.79818e+06 PRESSURE: 102 95.8061 -0.521726 0.600641 -0.521726 166.257 -0.866662 0.600641 -0.866662 -22.4342 GPRESSURE: 102 95.8061 -0.521726 0.600641 -0.521726 166.257 -0.866662 0.600641 -0.866662 -22.4342 ENERGY: 102 1121.8631 1001.9103 0.0000 0.0000 -1597.3319 -20433.1841 0.0000 0.0000 0.0000 -19906.7426 0.0000 -19906.7426 -19906.7426 0.0000 79.8763 79.8763 55000000.0000 79.8763 79.8763 BRACKET: 0.00470486 344.001 -139018 -9255.53 14076.7 PRESSURE: 103 96.107 -0.527145 0.605591 -0.527145 166.314 -0.887989 0.605591 -0.887989 -22.396 GPRESSURE: 103 96.107 -0.527145 0.605591 -0.527145 166.314 -0.887989 0.605591 -0.887989 -22.396 ENERGY: 103 1121.4213 1001.5400 0.0000 0.0000 -1623.8404 -20406.7731 0.0000 0.0000 0.0000 -19907.6521 0.0000 -19907.6521 -19907.6521 0.0000 80.0083 80.0083 55000000.0000 80.0083 80.0083 BRACKET: 0.000470486 1.91337 -9255.53 -172.78 14076.7 PRESSURE: 104 96.1529 -0.527958 0.606357 -0.527958 166.323 -0.89116 0.606357 -0.89116 -22.3903 GPRESSURE: 104 96.1529 -0.527958 0.606357 -0.527958 166.323 -0.89116 0.606357 -0.89116 -22.3903 ENERGY: 104 1121.3583 1001.4886 0.0000 0.0000 -1627.7130 -20402.7718 0.0000 0.0000 0.0000 -19907.6378 0.0000 -19907.6378 -19907.6378 0.0000 80.0284 80.0284 55000000.0000 80.0284 80.0284 BRACKET: 0.000219103 0.909483 -9255.53 -172.78 1197.69 PRESSURE: 105 96.1127 -0.527248 0.605687 -0.527248 166.315 -0.888389 0.605687 -0.888389 -22.3953 GPRESSURE: 105 96.1127 -0.527248 0.605687 -0.527248 166.315 -0.888389 0.605687 -0.888389 -22.3953 ENERGY: 105 1121.4134 1001.5335 0.0000 0.0000 -1624.3293 -20406.2700 0.0000 0.0000 0.0000 -19907.6524 0.0000 -19907.6524 -19907.6524 0.0000 80.0109 80.0109 55000000.0000 80.0109 80.0109 BRACKET: 2.79315e-05 0.014593 -172.78 -0.37572 1197.69 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 41.2861 PRESSURE: 106 90.8192 -0.308251 0.136801 -0.308251 164.972 -0.928967 0.136801 -0.928967 -21.7693 GPRESSURE: 106 90.8192 -0.308251 0.136801 -0.308251 164.972 -0.928967 0.136801 -0.928967 -21.7693 ENERGY: 106 1094.8201 970.6039 0.0000 0.0000 -2288.4484 -20740.2907 0.0000 0.0000 0.0000 -20963.3150 0.0000 -20963.3150 -20963.3150 0.0000 78.0071 78.0071 55000000.0000 78.0071 78.0071 PRESSURE: 107 94.8463 -0.267267 -0.110553 -0.267267 164.905 -1.06563 -0.110553 -1.06563 -20.5036 GPRESSURE: 107 94.8463 -0.267267 -0.110553 -0.267267 164.905 -1.06563 -0.110553 -1.06563 -20.5036 ENERGY: 107 1078.8878 958.7102 0.0000 0.0000 -2949.0671 -20389.9089 0.0000 0.0000 0.0000 -21301.3780 0.0000 -21301.3780 -21301.3780 0.0000 79.7494 79.7494 55000000.0000 79.7494 79.7494 PRESSURE: 108 509.759 -0.959218 6.14031 -0.959218 169.39 -1.00092 6.14031 -1.00092 -13.6678 GPRESSURE: 108 509.759 -0.959218 6.14031 -0.959218 169.39 -1.00092 6.14031 -1.00092 -13.6678 ENERGY: 108 1078.3946 987.6103 0.0000 0.0000 -4261.3451 7296.8510 0.0000 0.0000 0.0000 5101.5108 0.0000 5101.5108 5101.5108 0.0000 221.8270 221.8270 55000000.0000 221.8270 221.8270 BRACKET: 0.011332 26402.9 -188306 58757.8 1.74157e+07 PRESSURE: 109 92.9602 -0.266561 -0.0778758 -0.266561 164.819 -1.03652 -0.0778758 -1.03652 -20.8149 GPRESSURE: 109 92.9602 -0.266561 -0.0778758 -0.266561 164.819 -1.03652 -0.0778758 -1.03652 -20.8149 ENERGY: 109 1081.2137 959.5710 0.0000 0.0000 -2818.4273 -20536.6494 0.0000 0.0000 0.0000 -21314.2919 0.0000 -21314.2919 -21314.2919 0.0000 78.9882 78.9882 55000000.0000 78.9882 78.9882 BRACKET: 0.00377734 350.977 -188306 -19865.5 58757.8 PRESSURE: 110 93.386 -0.266483 -0.0875633 -0.266483 164.837 -1.0443 -0.0875633 -1.0443 -20.735 GPRESSURE: 110 93.386 -0.266483 -0.0875633 -0.266483 164.837 -1.0443 -0.0875633 -1.0443 -20.735 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110 1080.5514 959.2687 0.0000 0.0000 -2853.3995 -20502.8609 0.0000 0.0000 0.0000 -21316.4404 0.0000 -21316.4404 -21316.4404 0.0000 79.1628 79.1628 55000000.0000 79.1628 79.1628 BRACKET: 0.000748533 15.0623 -19865.5 -1318.86 58757.8 PRESSURE: 111 93.5118 -0.266499 -0.0901031 -0.266499 164.843 -1.04644 -0.0901031 -1.04644 -20.7126 GPRESSURE: 111 93.5118 -0.266499 -0.0901031 -0.266499 164.843 -1.04644 -0.0901031 -1.04644 -20.7126 ENERGY: 111 1080.3752 959.1951 0.0000 0.0000 -2862.9694 -20492.9671 0.0000 0.0000 0.0000 -21316.3662 0.0000 -21316.3662 -21316.3662 0.0000 79.2140 79.2140 55000000.0000 79.2140 79.2140 BRACKET: 0.00025513 2.14842 -19865.5 -1318.86 4044.76 PRESSURE: 112 93.4167 -0.266487 -0.0881954 -0.266487 164.839 -1.04483 -0.0881954 -1.04483 -20.7295 GPRESSURE: 112 93.4167 -0.266487 -0.0881954 -0.266487 164.839 -1.04483 -0.0881954 -1.04483 -20.7295 ENERGY: 112 1080.5077 959.2501 0.0000 0.0000 -2855.7619 -20500.4453 0.0000 0.0000 0.0000 -21316.4493 0.0000 -21316.4493 -21316.4493 0.0000 79.1753 79.1753 55000000.0000 79.1753 79.1753 BRACKET: 5.48225e-05 0.0831242 -1318.86 -6.51536 4044.76 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 47.6739 PRESSURE: 113 88.6221 0.0253903 -0.370225 0.0253903 162.931 -0.834848 -0.370225 -0.834848 -19.1526 GPRESSURE: 113 88.6221 0.0253903 -0.370225 0.0253903 162.931 -0.834848 -0.370225 -0.834848 -19.1526 ENERGY: 113 1054.2233 939.5836 0.0000 0.0000 -3621.2289 -20782.6517 0.0000 0.0000 0.0000 -22410.0737 0.0000 -22410.0737 -22410.0737 0.0000 77.4668 77.4668 55000000.0000 77.4668 77.4668 PRESSURE: 114 94.1815 0.743497 -0.450332 0.743497 163.464 -0.498795 -0.450332 -0.498795 -16.0919 GPRESSURE: 114 94.1815 0.743497 -0.450332 0.743497 163.464 -0.498795 -0.450332 -0.498795 -16.0919 ENERGY: 114 1040.7755 935.9476 0.0000 0.0000 -4383.4970 -20184.3726 0.0000 0.0000 0.0000 -22591.1464 0.0000 -22591.1464 -22591.1464 0.0000 80.5179 80.5179 55000000.0000 80.5179 80.5179 PRESSURE: 115 613.887 12.1546 -10.0827 12.1546 187.932 7.71507 -10.0827 7.71507 7.93083 GPRESSURE: 115 613.887 12.1546 -10.0827 12.1546 187.932 7.71507 -10.0827 7.71507 7.93083 ENERGY: 115 1056.9607 987.4273 0.0000 0.0000 -5906.4137 16759.3343 0.0000 0.0000 0.0000 12897.3087 0.0000 12897.3087 12897.3087 0.0000 269.9165 269.9165 55000000.0000 269.9165 269.9165 BRACKET: 0.0101655 35488.5 -204389 175927 2.57841e+07 PRESSURE: 116 90.3084 0.373029 -0.436293 0.373029 162.892 -0.67664 -0.436293 -0.67664 -17.5151 GPRESSURE: 116 90.3084 0.373029 -0.436293 0.373029 162.892 -0.67664 -0.436293 -0.67664 -17.5151 ENERGY: 116 1044.3564 935.2466 0.0000 0.0000 -4091.4350 -20561.1478 0.0000 0.0000 0.0000 -22672.9798 0.0000 -22672.9798 -22672.9798 0.0000 78.5618 78.5618 55000000.0000 78.5618 78.5618 BRACKET: 0.0033885 262.906 -204389 -29503.4 175927 PRESSURE: 117 90.7285 0.42181 -0.439515 0.42181 162.948 -0.65426 -0.439515 -0.65426 -17.3133 GPRESSURE: 117 90.7285 0.42181 -0.439515 0.42181 162.948 -0.65426 -0.439515 -0.65426 -17.3133 ENERGY: 117 1043.6510 935.1639 0.0000 0.0000 -4138.0439 -20517.2867 0.0000 0.0000 0.0000 -22676.5158 0.0000 -22676.5158 -22676.5158 0.0000 78.7878 78.7878 55000000.0000 78.7878 78.7878 BRACKET: 0.00129952 85.3695 -29503.4 -4246.87 175927 PRESSURE: 118 90.975 0.448972 -0.44102 0.448972 162.983 -0.641707 -0.44102 -0.641707 -17.2035 GPRESSURE: 118 90.975 0.448972 -0.44102 0.448972 162.983 -0.641707 -0.44102 -0.641707 -17.2035 ENERGY: 118 1043.2996 935.1495 0.0000 0.0000 -4162.5980 -20492.0600 0.0000 0.0000 0.0000 -22676.2088 0.0000 -22676.2088 -22676.2088 0.0000 78.9180 78.9180 55000000.0000 78.9180 78.9180 BRACKET: 0.000316522 3.536 -29503.4 -4246.87 9981.69 PRESSURE: 119 90.8007 0.429882 -0.439982 0.429882 162.958 -0.650541 -0.439982 -0.650541 -17.2805 GPRESSURE: 119 90.8007 0.429882 -0.439982 0.429882 162.958 -0.650541 -0.439982 -0.650541 -17.2805 ENERGY: 119 1043.5438 935.1574 0.0000 0.0000 -4145.4315 -20509.8561 0.0000 0.0000 0.0000 -22676.5864 0.0000 -22676.5864 -22676.5864 0.0000 78.8261 78.8261 55000000.0000 78.8261 78.8261 BRACKET: 0.000109222 0.377586 -4246.87 -37.3156 9981.69 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 37.7922 PRESSURE: 120 87.0114 0.351885 -0.447898 0.351885 160.448 -0.659894 -0.447898 -0.659894 -16.4887 GPRESSURE: 120 87.0114 0.351885 -0.447898 0.351885 160.448 -0.659894 -0.447898 -0.659894 -16.4887 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120 1022.2999 915.8206 0.0000 0.0000 -4813.9035 -20834.6317 0.0000 0.0000 0.0000 -23710.4146 0.0000 -23710.4146 -23710.4146 0.0000 76.9901 76.9901 55000000.0000 76.9901 76.9901 PRESSURE: 121 89.0109 0.396414 -0.0880481 0.396414 159.411 -0.432393 -0.0880481 -0.432393 -14.8381 GPRESSURE: 121 89.0109 0.396414 -0.0880481 0.396414 159.411 -0.432393 -0.0880481 -0.432393 -14.8381 ENERGY: 121 1013.4537 910.9151 0.0000 0.0000 -5475.9425 -20663.2341 0.0000 0.0000 0.0000 -24214.8078 0.0000 -24214.8078 -24214.8078 0.0000 77.8612 77.8612 55000000.0000 77.8612 77.8612 PRESSURE: 122 184.856 1.05385 2.26906 1.05385 162.513 1.11608 2.26906 1.11608 -9.00882 GPRESSURE: 122 184.856 1.05385 2.26906 1.05385 162.513 1.11608 2.26906 1.11608 -9.00882 ENERGY: 122 1036.1063 942.9812 0.0000 0.0000 -6783.4304 -13957.6837 0.0000 0.0000 0.0000 -18762.0265 0.0000 -18762.0265 -18762.0265 0.0000 112.7868 112.7868 55000000.0000 112.7868 112.7868 BRACKET: 0.0108405 5452.78 -212285 -50396.4 3.07459e+06 PRESSURE: 123 90.4114 0.419955 0.0302706 0.419955 159.385 -0.356969 0.0302706 -0.356969 -14.4133 GPRESSURE: 123 90.4114 0.419955 0.0302706 0.419955 159.385 -0.356969 0.0302706 -0.356969 -14.4133 ENERGY: 123 1013.2437 911.6498 0.0000 0.0000 -5607.6426 -20550.2139 0.0000 0.0000 0.0000 -24232.9630 0.0000 -24232.9630 -24232.9630 0.0000 78.4610 78.4610 55000000.0000 78.4610 78.4610 BRACKET: 0.00722699 5470.94 -50396.4 2197.14 3.07459e+06 PRESSURE: 124 90.2485 0.417325 0.0176882 0.417325 159.385 -0.365023 0.0176882 -0.365023 -14.4572 GPRESSURE: 124 90.2485 0.417325 0.0176882 0.417325 159.385 -0.365023 0.0176882 -0.365023 -14.4572 ENERGY: 124 1013.2408 911.5508 0.0000 0.0000 -5594.4827 -20563.2188 0.0000 0.0000 0.0000 -24232.9099 0.0000 -24232.9099 -24232.9099 0.0000 78.3919 78.3919 55000000.0000 78.3919 78.3919 BRACKET: 0.00657656 5470.94 -3639.93 2197.14 3.07459e+06 PRESSURE: 125 90.3496 0.418962 0.0255334 0.418962 159.385 -0.360002 0.0255334 -0.360002 -14.4298 GPRESSURE: 125 90.3496 0.418962 0.0255334 0.418962 159.385 -0.360002 0.0255334 -0.360002 -14.4298 ENERGY: 125 1013.2420 911.6120 0.0000 0.0000 -5602.7101 -20555.1365 0.0000 0.0000 0.0000 -24232.9926 0.0000 -24232.9926 -24232.9926 0.0000 78.4348 78.4348 55000000.0000 78.4348 78.4348 BRACKET: 7.22699e-05 0.0826244 -3639.93 -8.10059 2197.14 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 43.2448 PRESSURE: 126 85.705 0.137849 -0.249629 0.137849 158.214 -0.0730655 -0.249629 -0.0730655 -13.6013 GPRESSURE: 126 85.705 0.137849 -0.249629 0.137849 158.214 -0.0730655 -0.249629 -0.0730655 -13.6013 ENERGY: 126 1010.5748 900.8324 0.0000 0.0000 -6260.7946 -20851.5819 0.0000 0.0000 0.0000 -25200.9693 0.0000 -25200.9693 -25200.9693 0.0000 76.7726 76.7726 55000000.0000 76.7726 76.7726 PRESSURE: 127 87.7355 0.0838806 -0.261751 0.0838806 158.263 0.215841 -0.261751 0.215841 -11.9165 GPRESSURE: 127 87.7355 0.0838806 -0.261751 0.0838806 158.263 0.215841 -0.261751 0.215841 -11.9165 ENERGY: 127 1022.7290 903.4342 0.0000 0.0000 -6910.8003 -20609.3906 0.0000 0.0000 0.0000 -25594.0277 0.0000 -25594.0277 -25594.0277 0.0000 78.0274 78.0274 55000000.0000 78.0274 78.0274 PRESSURE: 128 175.258 1.29282 0.990541 1.29282 162.804 0.980012 0.990541 0.980012 -5.64807 GPRESSURE: 128 175.258 1.29282 0.990541 1.29282 162.804 0.980012 0.990541 0.980012 -5.64807 ENERGY: 128 1093.7815 949.2280 0.0000 0.0000 -8188.2689 -14328.7405 0.0000 0.0000 0.0000 -20474.0000 0.0000 -20474.0000 -20474.0000 0.0000 110.8048 110.8048 55000000.0000 110.8048 110.8048 BRACKET: 0.00937565 5120.03 -214357 -20093.8 3.12481e+06 PRESSURE: 129 89.1749 0.107879 -0.227466 0.107879 158.426 0.277512 -0.227466 0.277512 -11.477 GPRESSURE: 129 89.1749 0.107879 -0.227466 0.107879 158.426 0.277512 -0.227466 0.277512 -11.477 ENERGY: 129 1026.9880 905.5722 0.0000 0.0000 -7039.8769 -20481.1711 0.0000 0.0000 0.0000 -25588.4878 0.0000 -25588.4878 -25588.4878 0.0000 78.7079 78.7079 55000000.0000 78.7079 78.7079 BRACKET: 0.00375026 393.058 -214357 -20093.8 39954.3 PRESSURE: 130 88.1805 0.0906455 -0.251515 0.0906455 158.314 0.236992 -0.251515 0.236992 -11.768 GPRESSURE: 130 88.1805 0.0906455 -0.251515 0.0906455 158.314 0.236992 -0.251515 0.236992 -11.768 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130 1024.1368 904.1148 0.0000 0.0000 -6955.6184 -20568.9387 0.0000 0.0000 0.0000 -25596.3055 0.0000 -25596.3055 -25596.3055 0.0000 78.2420 78.2420 55000000.0000 78.2420 78.2420 BRACKET: 0.000625043 7.81773 -20093.8 -683.805 39954.3 PRESSURE: 131 88.2704 0.0921009 -0.249404 0.0921009 158.324 0.241001 -0.249404 0.241001 -11.7396 GPRESSURE: 131 88.2704 0.0921009 -0.249404 0.0921009 158.324 0.241001 -0.249404 0.241001 -11.7396 ENERGY: 131 1024.4100 904.2501 0.0000 0.0000 -6964.0500 -20560.8660 0.0000 0.0000 0.0000 -25596.2558 0.0000 -25596.2558 -25596.2558 0.0000 78.2848 78.2848 55000000.0000 78.2848 78.2848 BRACKET: 0.000257682 2.27781 -20093.8 -683.805 3127.72 PRESSURE: 132 88.1965 0.0909031 -0.25114 0.0909031 158.315 0.237713 -0.25114 0.237713 -11.7629 GPRESSURE: 132 88.1965 0.0909031 -0.25114 0.0909031 158.315 0.237713 -0.25114 0.237713 -11.7629 ENERGY: 132 1024.1857 904.1389 0.0000 0.0000 -6957.1346 -20567.4981 0.0000 0.0000 0.0000 -25596.3080 0.0000 -25596.3080 -25596.3080 0.0000 78.2496 78.2496 55000000.0000 78.2496 78.2496 BRACKET: 4.08179e-05 0.0522219 -683.805 -2.25034 3127.72 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 45.1693 PRESSURE: 133 83.238 -0.196115 -0.918581 -0.196115 156.253 0.0773493 -0.918581 0.0773493 -10.1294 GPRESSURE: 133 83.238 -0.196115 -0.918581 -0.196115 156.253 0.0773493 -0.918581 0.0773493 -10.1294 ENERGY: 133 1043.4122 897.8778 0.0000 0.0000 -7567.0977 -20889.7243 0.0000 0.0000 0.0000 -26515.5320 0.0000 -26515.5320 -26515.5320 0.0000 76.4540 76.4540 55000000.0000 76.4540 76.4540 PRESSURE: 134 82.5074 -0.113022 -1.02862 -0.113022 155.941 0.0757902 -1.02862 0.0757902 -7.67665 GPRESSURE: 134 82.5074 -0.113022 -1.02862 -0.113022 155.941 0.0757902 -1.02862 0.0757902 -7.67665 ENERGY: 134 1079.1583 906.5351 0.0000 0.0000 -8179.0909 -20780.4933 0.0000 0.0000 0.0000 -26973.8908 0.0000 -26973.8908 -26973.8908 0.0000 76.9241 76.9241 55000000.0000 76.9241 76.9241 PRESSURE: 135 93.9137 -3.14297 -1.72545 -3.14297 168.229 2.08901 -1.72545 2.08901 0.38428 GPRESSURE: 135 93.9137 -3.14297 -1.72545 -3.14297 168.229 2.08901 -1.72545 2.08901 0.38428 ENERGY: 135 1201.7865 969.1377 0.0000 0.0000 -9395.5141 -18718.6500 0.0000 0.0000 0.0000 -25943.2400 0.0000 -25943.2400 -25943.2400 0.0000 87.5091 87.5091 55000000.0000 87.5091 87.5091 BRACKET: 0.00888802 1030.65 -218821 -87915.1 659338 PRESSURE: 136 82.8925 -0.10888 -1.0473 -0.10888 156.369 0.13346 -1.0473 0.13346 -6.66677 GPRESSURE: 136 82.8925 -0.10888 -1.0473 -0.10888 156.369 0.13346 -1.0473 0.13346 -6.66677 ENERGY: 136 1094.9289 912.8199 0.0000 0.0000 -8384.3075 -20658.4177 0.0000 0.0000 0.0000 -27034.9763 0.0000 -27034.9763 -27034.9763 0.0000 77.5316 77.5316 55000000.0000 77.5316 77.5316 BRACKET: 0.00592535 1091.74 -87915.1 -33136.8 659338 PRESSURE: 137 83.2234 -0.127301 -1.05903 -0.127301 156.72 0.180558 -1.05903 0.180558 -6.12533 GPRESSURE: 137 83.2234 -0.127301 -1.05903 -0.127301 156.72 0.180558 -1.05903 0.180558 -6.12533 ENERGY: 137 1103.4573 916.5670 0.0000 0.0000 -8485.9280 -20577.7262 0.0000 0.0000 0.0000 -27043.6299 0.0000 -27043.6299 -27043.6299 0.0000 77.9393 77.9393 55000000.0000 77.9393 77.9393 BRACKET: 0.00493066 1100.39 -33136.8 -1349.75 659338 PRESSURE: 138 83.6129 -0.162251 -1.07237 -0.162251 157.129 0.237108 -1.07237 0.237108 -5.61328 GPRESSURE: 138 83.6129 -0.162251 -1.07237 -0.162251 157.129 0.237108 -1.07237 0.237108 -5.61328 ENERGY: 138 1111.5379 920.2975 0.0000 0.0000 -8577.3143 -20491.7612 0.0000 0.0000 0.0000 -27037.2401 0.0000 -27037.2401 -27037.2401 0.0000 78.3763 78.3763 55000000.0000 78.3763 78.3763 BRACKET: 0.000936825 8.65358 -33136.8 -1349.75 30761.3 PRESSURE: 139 83.2583 -0.1299 -1.06021 -0.1299 156.757 0.185557 -1.06021 0.185557 -6.07521 GPRESSURE: 139 83.2583 -0.1299 -1.06021 -0.1299 156.757 0.185557 -1.06021 0.185557 -6.07521 ENERGY: 139 1104.2481 916.9247 0.0000 0.0000 -8495.0699 -20569.7252 0.0000 0.0000 0.0000 -27043.6223 0.0000 -27043.6223 -27043.6223 0.0000 77.9799 77.9799 55000000.0000 77.9799 77.9799 BRACKET: 0.000537442 8.65358 -33136.8 -1349.75 1699.8 PRESSURE: 140 83.2388 -0.128432 -1.05955 -0.128432 156.736 0.182759 -1.05955 0.182759 -6.10314 GPRESSURE: 140 83.2388 -0.128432 -1.05955 -0.128432 156.736 0.182759 -1.05955 0.182759 -6.10314 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140 1103.8075 916.7252 0.0000 0.0000 -8489.9817 -20574.1942 0.0000 0.0000 0.0000 -27043.6432 0.0000 -27043.6432 -27043.6432 0.0000 77.9572 77.9572 55000000.0000 77.9572 77.9572 BRACKET: 4.43759e-05 0.0209504 -1349.75 -1.64066 1699.8 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 33.4201 PRESSURE: 141 79.2267 -0.444634 -0.921626 -0.444634 152.834 -0.262068 -0.921626 -0.262068 -5.80427 GPRESSURE: 141 79.2267 -0.444634 -0.921626 -0.444634 152.834 -0.262068 -0.921626 -0.262068 -5.80427 ENERGY: 141 1145.4173 920.3435 0.0000 0.0000 -8979.4297 -21014.3747 0.0000 0.0000 0.0000 -27928.0435 0.0000 -27928.0435 -27928.0435 0.0000 75.4188 75.4188 55000000.0000 75.4188 75.4188 PRESSURE: 142 77.3374 -0.519207 -0.673421 -0.519207 150.616 -0.532966 -0.673421 -0.532966 -4.78558 GPRESSURE: 142 77.3374 -0.519207 -0.673421 -0.519207 150.616 -0.532966 -0.673421 -0.532966 -4.78558 ENERGY: 142 1198.8888 935.1079 0.0000 0.0000 -9470.4678 -21168.5557 0.0000 0.0000 0.0000 -28505.0268 0.0000 -28505.0268 -28505.0268 0.0000 74.3892 74.3892 55000000.0000 74.3892 74.3892 PRESSURE: 143 78.4653 -0.317636 -0.0903752 -0.317636 149.939 -1.34606 -0.0903752 -1.34606 -0.8104 GPRESSURE: 143 78.4653 -0.317636 -0.0903752 -0.317636 149.939 -1.34606 -0.0903752 -1.34606 -0.8104 ENERGY: 143 1341.5134 998.7634 0.0000 0.0000 -10452.2515 -20804.7742 0.0000 0.0000 0.0000 -28916.7489 0.0000 -28916.7489 -28916.7489 0.0000 75.8647 75.8647 55000000.0000 75.8647 75.8647 PRESSURE: 144 116.354 11.8922 0.752263 11.8922 184.289 -5.88572 0.752263 -5.88572 22.4217 GPRESSURE: 144 116.354 11.8922 0.752263 11.8922 184.289 -5.88572 0.752263 -5.88572 22.4217 ENERGY: 144 1771.2270 1265.7110 0.0000 0.0000 -12368.4008 -14516.5666 0.0000 0.0000 0.0000 -23848.0293 0.0000 -23848.0293 -23848.0293 0.0000 107.6882 107.6882 55000000.0000 107.6882 107.6882 BRACKET: 0.0196079 5068.72 -138471 21027.3 1.08613e+06 PRESSURE: 145 77.9445 -0.375978 -0.167098 -0.375978 149.717 -1.20482 -0.167098 -1.20482 -1.46833 GPRESSURE: 145 77.9445 -0.375978 -0.167098 -0.375978 149.717 -1.20482 -0.167098 -1.20482 -1.46833 ENERGY: 145 1321.0535 988.2777 0.0000 0.0000 -10329.6883 -20903.7885 0.0000 0.0000 0.0000 -28924.1456 0.0000 -28924.1456 -28924.1456 0.0000 75.3978 75.3978 55000000.0000 75.3978 75.3978 BRACKET: 0.00653597 419.119 -138471 -2650.39 21027.3 PRESSURE: 146 77.9974 -0.370153 -0.158406 -0.370153 149.737 -1.22014 -0.158406 -1.22014 -1.39641 GPRESSURE: 146 77.9974 -0.370153 -0.158406 -0.370153 149.737 -1.22014 -0.158406 -1.22014 -1.39641 ENERGY: 146 1323.3343 989.4295 0.0000 0.0000 -10343.5841 -20893.4508 0.0000 0.0000 0.0000 -28924.2710 0.0000 -28924.2710 -28924.2710 0.0000 75.4461 75.4461 55000000.0000 75.4461 75.4461 BRACKET: 0.000817857 7.52211 -2650.39 -52.292 21027.3 PRESSURE: 147 78.0398 -0.365468 -0.15161 -0.365468 149.754 -1.23224 -0.15161 -1.23224 -1.33967 GPRESSURE: 147 78.0398 -0.365468 -0.15161 -0.365468 149.754 -1.23224 -0.15161 -1.23224 -1.33967 ENERGY: 147 1325.1257 990.3372 0.0000 0.0000 -10354.4559 -20885.2077 0.0000 0.0000 0.0000 -28924.2007 0.0000 -28924.2007 -28924.2007 0.0000 75.4847 75.4847 55000000.0000 75.4847 75.4847 BRACKET: 0.000165196 0.125399 -2650.39 -52.292 1994.99 PRESSURE: 148 78.0016 -0.36969 -0.157726 -0.36969 149.739 -1.22134 -0.157726 -1.22134 -1.39075 GPRESSURE: 148 78.0016 -0.36969 -0.157726 -0.36969 149.739 -1.22134 -0.157726 -1.22134 -1.39075 ENERGY: 148 1323.5132 989.5200 0.0000 0.0000 -10344.6713 -20892.6326 0.0000 0.0000 0.0000 -28924.2707 0.0000 -28924.2707 -28924.2707 0.0000 75.4499 75.4499 55000000.0000 75.4499 75.4499 BRACKET: 9.99303e-05 0.125399 -2650.39 -52.292 151.868 PRESSURE: 149 77.9984 -0.370035 -0.158232 -0.370035 149.738 -1.22045 -0.158232 -1.22045 -1.39496 GPRESSURE: 149 77.9984 -0.370035 -0.158232 -0.370035 149.738 -1.22045 -0.158232 -1.22045 -1.39496 ENERGY: 149 1323.3802 989.4526 0.0000 0.0000 -10343.8626 -20893.2413 0.0000 0.0000 0.0000 -28924.2711 0.0000 -28924.2711 -28924.2711 0.0000 75.4471 75.4471 55000000.0000 75.4471 75.4471 BRACKET: 7.25179e-06 0.000409551 -52.292 -0.00659922 151.868 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 40.9718 PRESSURE: 150 75.307 -0.569577 0.317822 -0.569577 147.496 -0.832951 0.317822 -0.832951 -1.54158 GPRESSURE: 150 75.307 -0.569577 0.317822 -0.569577 147.496 -0.832951 0.317822 -0.832951 -1.54158 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150 1393.3186 1014.6416 0.0000 0.0000 -10875.1554 -21125.9159 0.0000 0.0000 0.0000 -29593.1112 0.0000 -29593.1112 -29593.1112 0.0000 73.7540 73.7540 55000000.0000 73.7540 73.7540 PRESSURE: 151 82.5144 -0.60033 0.65033 -0.60033 146.121 -0.468073 0.65033 -0.468073 -0.764416 GPRESSURE: 151 82.5144 -0.60033 0.65033 -0.60033 146.121 -0.468073 0.65033 -0.468073 -0.764416 ENERGY: 151 1474.7415 1051.8572 0.0000 0.0000 -11401.1394 -20635.3195 0.0000 0.0000 0.0000 -29509.8601 0.0000 -29509.8601 -29509.8601 0.0000 75.9570 75.9570 55000000.0000 75.9570 75.9570 BRACKET: 0.00552217 668.84 -409718 -116886 238256 PRESSURE: 152 76.7132 -0.600086 0.479469 -0.600086 146.834 -0.695112 0.479469 -0.695112 -1.342 GPRESSURE: 152 76.7132 -0.600086 0.479469 -0.600086 146.834 -0.695112 0.479469 -0.695112 -1.342 ENERGY: 152 1424.3056 1027.9827 0.0000 0.0000 -11084.8956 -21035.9658 0.0000 0.0000 0.0000 -29668.5732 0.0000 -29668.5732 -29668.5732 0.0000 74.0683 74.0683 55000000.0000 74.0683 74.0683 BRACKET: 0.00276108 158.713 -116886 -16252 238256 PRESSURE: 153 77.0604 -0.602639 0.501645 -0.602639 146.746 -0.67381 0.501645 -0.67381 -1.29926 GPRESSURE: 153 77.0604 -0.602639 0.501645 -0.602639 146.746 -0.67381 0.501645 -0.67381 -1.29926 ENERGY: 153 1429.1613 1030.1717 0.0000 0.0000 -11116.6144 -21012.4968 0.0000 0.0000 0.0000 -29669.7782 0.0000 -29669.7782 -29669.7782 0.0000 74.1690 74.1690 55000000.0000 74.1690 74.1690 BRACKET: 0.00166364 159.918 -16252 1943.98 238256 PRESSURE: 154 77.0217 -0.602396 0.499335 -0.602396 146.755 -0.676072 0.499335 -0.676072 -1.30394 GPRESSURE: 154 77.0217 -0.602396 0.499335 -0.602396 146.755 -0.676072 0.499335 -0.676072 -1.30394 ENERGY: 154 1428.6456 1029.9380 0.0000 0.0000 -11113.2596 -21015.1191 0.0000 0.0000 0.0000 -29669.7950 0.0000 -29669.7950 -29669.7950 0.0000 74.1576 74.1576 55000000.0000 74.1576 74.1576 BRACKET: 0.000166364 1.2218 -16252 -32.7946 1943.98 NEW SEARCH DIRECTION INITIAL STEP: 0.005 GRADIENT TOLERANCE: 37.9025 PRESSURE: 155 74.3573 -0.624257 0.726386 -0.624257 145.138 -0.488867 0.726386 -0.488867 -1.74756 GPRESSURE: 155 74.3573 -0.624257 0.726386 -0.624257 145.138 -0.488867 0.726386 -0.488867 -1.74756 ENERGY: 155 1456.3531 1035.6938 0.0000 0.0000 -11382.7006 -21244.3742 0.0000 0.0000 0.0000 -30135.0279 0.0000 -30135.0279 -30135.0279 0.0000 72.5826 72.5826 55000000.0000 72.5826 72.5826 PRESSURE: 156 72.739 -0.623165 0.945676 -0.623165 143.868 -0.336096 0.945676 -0.336096 -1.98422 GPRESSURE: 156 72.739 -0.623165 0.945676 -0.623165 143.868 -0.336096 0.945676 -0.336096 -1.98422 ENERGY: 156 1486.7805 1044.6087 0.0000 0.0000 -11651.9388 -21373.2461 0.0000 0.0000 0.0000 -30493.7956 0.0000 -30493.7956 -30493.7956 0.0000 71.5408 71.5408 55000000.0000 71.5408 71.5408 PRESSURE: 157 71.4975 -0.595647 1.42503 -0.595647 142.284 0.00487933 1.42503 0.00487933 -1.91451 GPRESSURE: 157 71.4975 -0.595647 1.42503 -0.595647 142.284 0.00487933 1.42503 0.00487933 -1.91451 ENERGY: 157 1555.7514 1072.0362 0.0000 0.0000 -12189.7886 -21413.5361 0.0000 0.0000 0.0000 -30975.5371 0.0000 -30975.5371 -30975.5371 0.0000 70.6222 70.6222 55000000.0000 70.6222 70.6222 PRESSURE: 158 75.32 -0.285548 2.84723 -0.285548 143.687 2.04531 2.84723 2.04531 1.53608 GPRESSURE: 158 75.32 -0.285548 2.84723 -0.285548 143.687 2.04531 2.84723 2.04531 1.53608 ENERGY: 158 1725.8849 1162.1301 0.0000 0.0000 -13261.9497 -20603.4163 0.0000 0.0000 0.0000 -30977.3510 0.0000 -30977.3510 -30977.3510 0.0000 73.5143 73.5143 55000000.0000 73.5143 73.5143 PRESSURE: 159 202.179 -41.1142 -23.099 -41.1142 361.433 181.533 -23.099 181.533 235.153 GPRESSURE: 159 202.179 -41.1142 -23.099 -41.1142 361.433 181.533 -23.099 181.533 235.153 ENERGY: 159 2193.1929 1485.6061 0.0000 0.0000 -15397.3704 17705.0787 0.0000 0.0000 0.0000 5986.5073 0.0000 5986.5073 5986.5073 0.0000 266.2548 266.2548 55000000.0000 266.2548 266.2548 BRACKET: 0.016826 36963.9 -121635 165375 1.61177e+07 PRESSURE: 160 72.2861 -0.512543 2.02816 -0.512543 142.052 0.637202 2.02816 0.637202 -0.982852 GPRESSURE: 160 72.2861 -0.512543 2.02816 -0.512543 142.052 0.637202 2.02816 0.637202 -0.982852 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160 1635.6430 1112.4510 0.0000 0.0000 -12727.6080 -21188.8566 0.0000 0.0000 0.0000 -31168.3706 0.0000 -31168.3706 -31168.3706 0.0000 71.1183 71.1183 55000000.0000 71.1183 71.1183 BRACKET: 0.00560868 192.833 -121635 -10266 165375 PRESSURE: 161 72.4753 -0.49908 2.09805 -0.49908 142.117 0.730825 2.09805 0.730825 -0.822133 GPRESSURE: 161 72.4753 -0.49908 2.09805 -0.49908 142.117 0.730825 2.09805 0.730825 -0.822133 ENERGY: 161 1644.1895 1117.1585 0.0000 0.0000 -12781.1072 -21149.6215 0.0000 0.0000 0.0000 -31169.3807 0.0000 -31169.3807 -31169.3807 0.0000 71.2567 71.2567 55000000.0000 71.2567 71.2567 BRACKET: 0.00279886 192.03 -10266 3146.1 165375 PRESSURE: 162 72.4293 -0.502346 2.08157 -0.502346 142.1 0.708342 2.08157 0.708342 -0.860943 GPRESSURE: 162 72.4293 -0.502346 2.08157 -0.502346 142.1 0.708342 2.08157 0.708342 -0.860943 ENERGY: 162 1642.1898 1116.0530 0.0000 0.0000 -12768.6505 -21159.0745 0.0000 0.0000 0.0000 -31169.4821 0.0000 -31169.4821 -31169.4821 0.0000 71.2228 71.2228 55000000.0000 71.2228 71.2228 BRACKET: 0.000279886 1.11152 -10266 -30.2073 3146.1 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 26.0112 PRESSURE: 163 68.8819 -0.459344 1.68096 -0.459344 140.053 0.559083 1.68096 0.559083 -2.31988 GPRESSURE: 163 68.8819 -0.459344 1.68096 -0.459344 140.053 0.559083 1.68096 0.559083 -2.31988 ENERGY: 163 1677.8387 1118.8385 0.0000 0.0000 -13182.0163 -21460.0036 0.0000 0.0000 0.0000 -31845.3426 0.0000 -31845.3426 -31845.3426 0.0000 68.8718 68.8718 55000000.0000 68.8718 68.8718 PRESSURE: 164 67.1653 -0.337261 1.6608 -0.337261 138.833 0.66102 1.6608 0.66102 -2.88912 GPRESSURE: 164 67.1653 -0.337261 1.6608 -0.337261 138.833 0.66102 1.6608 0.66102 -2.88912 ENERGY: 164 1720.5128 1130.6893 0.0000 0.0000 -13598.9976 -21537.0700 0.0000 0.0000 0.0000 -32284.8656 0.0000 -32284.8656 -32284.8656 0.0000 67.7030 67.7030 55000000.0000 67.7030 67.7030 PRESSURE: 165 69.1586 -0.400205 3.44584 -0.400205 139.475 1.1335 3.44584 1.1335 -0.897402 GPRESSURE: 165 69.1586 -0.400205 3.44584 -0.400205 139.475 1.1335 3.44584 1.1335 -0.897402 ENERGY: 165 1826.3731 1186.2491 0.0000 0.0000 -14441.8182 -20957.2997 0.0000 0.0000 0.0000 -32386.4956 0.0000 -32386.4956 -32386.4956 0.0000 69.2455 69.2455 55000000.0000 69.2455 69.2455 PRESSURE: 166 457.095 -70.7007 148.754 -70.7007 194.937 -20.0483 148.754 -20.0483 73.5248 GPRESSURE: 166 457.095 -70.7007 148.754 -70.7007 194.937 -20.0483 148.754 -20.0483 73.5248 ENERGY: 166 2117.7503 1427.6969 0.0000 0.0000 -16144.6966 13547.0774 0.0000 0.0000 0.0000 947.8280 0.0000 947.8280 947.8280 0.0000 241.8520 241.8520 55000000.0000 241.8520 241.8520 BRACKET: 0.0191376 33334.3 -105143 115866 1.12638e+07 PRESSURE: 167 67.061 -0.239841 2.15135 -0.239841 138.573 0.9111 2.15135 0.9111 -2.45736 GPRESSURE: 167 67.061 -0.239841 2.15135 -0.239841 138.573 0.9111 2.15135 0.9111 -2.45736 ENERGY: 167 1776.5162 1156.5351 0.0000 0.0000 -14070.0279 -21373.2251 0.0000 0.0000 0.0000 -32510.2017 0.0000 -32510.2017 -32510.2017 0.0000 67.7256 67.7256 55000000.0000 67.7256 67.7256 BRACKET: 0.00637921 225.336 -105143 -13639.1 115866 PRESSURE: 168 67.1781 -0.241392 2.24513 -0.241392 138.621 0.937837 2.24513 0.937837 -2.34275 GPRESSURE: 168 67.1781 -0.241392 2.24513 -0.241392 138.621 0.937837 2.24513 0.937837 -2.34275 ENERGY: 168 1782.1334 1159.6091 0.0000 0.0000 -14113.8241 -21340.7671 0.0000 0.0000 0.0000 -32512.8486 0.0000 -32512.8486 -32512.8486 0.0000 67.8187 67.8187 55000000.0000 67.8187 67.8187 BRACKET: 0.00280405 126.353 -13639.1 -2224.37 115866 PRESSURE: 169 67.2838 -0.244763 2.32312 -0.244763 138.665 0.957938 2.32312 0.957938 -2.24685 GPRESSURE: 169 67.2838 -0.244763 2.32312 -0.244763 138.665 0.957938 2.32312 0.957938 -2.24685 ENERGY: 169 1786.3762 1161.9808 0.0000 0.0000 -14146.5543 -21314.0931 0.0000 0.0000 0.0000 -32512.2904 0.0000 -32512.2904 -32512.2904 0.0000 67.9008 67.9008 55000000.0000 67.9008 67.9008 BRACKET: 0.000578385 2.64697 -13639.1 -2224.37 6816.88 PRESSURE: 170 67.2028 -0.242043 2.26382 -0.242043 138.631 0.942816 2.26382 0.942816 -2.31979 GPRESSURE: 170 67.2028 -0.242043 2.26382 -0.242043 138.631 0.942816 2.26382 0.942816 -2.31979 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170 1783.1825 1160.1916 0.0000 0.0000 -14121.9448 -21334.3471 0.0000 0.0000 0.0000 -32512.9177 0.0000 -32512.9177 -32512.9177 0.0000 67.8380 67.8380 55000000.0000 67.8380 67.8380 BRACKET: 0.000247296 0.627385 -2224.37 -23.9171 6816.88 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 28.3109 PRESSURE: 171 65.5382 -0.0276782 1.50072 -0.0276782 136.385 0.112499 1.50072 0.112499 -4.94892 GPRESSURE: 171 65.5382 -0.0276782 1.50072 -0.0276782 136.385 0.112499 1.50072 0.112499 -4.94892 ENERGY: 171 1804.2609 1161.3262 0.0000 0.0000 -14478.8754 -21595.3404 0.0000 0.0000 0.0000 -33108.6287 0.0000 -33108.6287 -33108.6287 0.0000 65.6580 65.6580 55000000.0000 65.6580 65.6580 PRESSURE: 172 65.3853 0.0827218 1.34406 0.0827218 135.596 -0.296161 1.34406 -0.296161 -5.72883 GPRESSURE: 172 65.3853 0.0827218 1.34406 0.0827218 135.596 -0.296161 1.34406 -0.296161 -5.72883 ENERGY: 172 1833.3796 1175.7071 0.0000 0.0000 -14839.2258 -21549.6057 0.0000 0.0000 0.0000 -33379.7448 0.0000 -33379.7448 -33379.7448 0.0000 65.0842 65.0842 55000000.0000 65.0842 65.0842 PRESSURE: 173 70.4345 -0.412119 3.97492 -0.412119 138.33 -1.87945 3.97492 -1.87945 -0.388834 GPRESSURE: 173 70.4345 -0.412119 3.97492 -0.412119 138.33 -1.87945 3.97492 -1.87945 -0.388834 ENERGY: 173 1915.8652 1244.0449 0.0000 0.0000 -15563.2803 -20405.5016 0.0000 0.0000 0.0000 -32808.8717 0.0000 -32808.8717 -32808.8717 0.0000 69.4585 69.4585 55000000.0000 69.4585 69.4585 BRACKET: 0.0085258 570.873 -147660 -43298.5 315208 PRESSURE: 174 65.6429 0.0922486 1.41712 0.0922486 135.619 -0.413107 1.41712 -0.413107 -5.65273 GPRESSURE: 174 65.6429 0.0922486 1.41712 0.0922486 135.619 -0.413107 1.41712 -0.413107 -5.65273 ENERGY: 174 1843.7299 1182.6364 0.0000 0.0000 -14948.1940 -21480.7842 0.0000 0.0000 0.0000 -33402.6119 0.0000 -33402.6119 -33402.6119 0.0000 65.2031 65.2031 55000000.0000 65.2031 65.2031 BRACKET: 0.00568387 593.74 -43298.5 -9692.6 315208 PRESSURE: 175 65.8548 0.0908375 1.48833 0.0908375 135.686 -0.484895 1.48833 -0.484895 -5.53632 GPRESSURE: 175 65.8548 0.0908375 1.48833 0.0908375 135.686 -0.484895 1.48833 -0.484895 -5.53632 ENERGY: 175 1849.8899 1187.0731 0.0000 0.0000 -15009.6947 -21429.7028 0.0000 0.0000 0.0000 -33402.4345 0.0000 -33402.4345 -33402.4345 0.0000 65.3350 65.3350 55000000.0000 65.3350 65.3350 BRACKET: 0.00133887 22.8672 -43298.5 -9692.6 10624.5 PRESSURE: 176 65.739 0.0922349 1.44848 0.0922349 135.647 -0.446998 1.44848 -0.446998 -5.60364 GPRESSURE: 176 65.739 0.0922349 1.44848 0.0922349 135.647 -0.446998 1.44848 -0.446998 -5.60364 ENERGY: 176 1846.6683 1184.7261 0.0000 0.0000 -14977.8176 -21457.3270 0.0000 0.0000 0.0000 -33403.7501 0.0000 -33403.7501 -33403.7501 0.0000 65.2606 65.2606 55000000.0000 65.2606 65.2606 BRACKET: 0.000482777 1.3156 -9692.6 -52.8247 10624.5 PRESSURE: 177 65.75 0.0921581 1.45218 0.0921581 135.65 -0.450718 1.45218 -0.450718 -5.59759 GPRESSURE: 177 65.75 0.0921581 1.45218 0.0921581 135.65 -0.450718 1.45218 -0.450718 -5.59759 ENERGY: 177 1846.9876 1184.9562 0.0000 0.0000 -14981.0050 -21454.6772 0.0000 0.0000 0.0000 -33403.7383 0.0000 -33403.7383 -33403.7383 0.0000 65.2675 65.2675 55000000.0000 65.2675 65.2675 BRACKET: 0.000257592 1.1382 -9692.6 -52.8247 999.962 PRESSURE: 178 65.7401 0.0922279 1.44885 0.0922279 135.647 -0.447369 1.44885 -0.447369 -5.60304 GPRESSURE: 178 65.7401 0.0922279 1.44885 0.0922279 135.647 -0.447369 1.44885 -0.447369 -5.60304 ENERGY: 178 1846.7002 1184.7491 0.0000 0.0000 -14978.1363 -21457.0631 0.0000 0.0000 0.0000 -33403.7501 0.0000 -33403.7501 -33403.7501 0.0000 65.2613 65.2613 55000000.0000 65.2613 65.2613 BRACKET: 2.50206e-05 0.0118427 -52.8247 52.3048 999.962 PRESSURE: 179 65.7395 0.0922314 1.44867 0.0922314 135.647 -0.447184 1.44867 -0.447184 -5.60334 GPRESSURE: 179 65.7395 0.0922314 1.44867 0.0922314 135.647 -0.447184 1.44867 -0.447184 -5.60334 ENERGY: 179 1846.6843 1184.7377 0.0000 0.0000 -14977.9777 -21457.1944 0.0000 0.0000 0.0000 -33403.7502 0.0000 -33403.7502 -33403.7502 0.0000 65.2610 65.2610 55000000.0000 65.2610 65.2610 BRACKET: 2.50206e-06 3.32095e-05 -52.8247 -0.00141622 52.3048 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 28.4427 PRESSURE: 180 59.4928 -0.143561 0.781083 -0.143561 128 -0.365725 0.781083 -0.365725 -9.99107 GPRESSURE: 180 59.4928 -0.143561 0.781083 -0.143561 128 -0.365725 0.781083 -0.365725 -9.99107 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180 1737.2055 1060.1819 0.0000 0.0000 -14841.2048 -22564.6900 0.0000 0.0000 0.0000 -34608.5074 0.0000 -34608.5074 -34608.5074 0.0000 59.1673 59.1673 55000000.0000 59.1673 59.1673 PRESSURE: 181 58.3656 -0.719648 0.422116 -0.719648 126.589 0.378324 0.422116 0.378324 -11.2676 GPRESSURE: 181 58.3656 -0.719648 0.422116 -0.719648 126.589 0.378324 0.422116 0.378324 -11.2676 ENERGY: 181 1652.6738 975.2960 0.0000 0.0000 -14815.1404 -22755.7939 0.0000 0.0000 0.0000 -34942.9644 0.0000 -34942.9644 -34942.9644 0.0000 57.8956 57.8956 55000000.0000 57.8956 57.8956 PRESSURE: 182 113.427 -45.4123 -12.79 -45.4123 167.192 13.1653 -12.79 13.1653 -7.57206 GPRESSURE: 182 113.427 -45.4123 -12.79 -45.4123 167.192 13.1653 -12.79 13.1653 -7.57206 ENERGY: 182 1560.4520 924.4458 0.0000 0.0000 -14964.0607 -16168.9558 0.0000 0.0000 0.0000 -28648.1187 0.0000 -28648.1187 -28648.1187 0.0000 91.0155 91.0155 55000000.0000 91.0155 91.0155 BRACKET: 0.03 6294.85 -57723.6 -11106.7 2.43878e+06 PRESSURE: 183 58.3646 -0.919549 0.330326 -0.919549 126.785 0.625766 0.330326 0.625766 -11.3389 GPRESSURE: 183 58.3646 -0.919549 0.330326 -0.919549 126.785 0.625766 0.330326 0.625766 -11.3389 ENERGY: 183 1638.8023 963.0945 0.0000 0.0000 -14818.8916 -22738.8499 0.0000 0.0000 0.0000 -34955.8447 0.0000 -34955.8447 -34955.8447 0.0000 57.9369 57.9369 55000000.0000 57.9369 57.9369 BRACKET: 0.02 6307.73 -11106.7 -1617.15 2.43878e+06 PRESSURE: 184 58.4391 -1.14941 0.232008 -1.14941 127.112 0.885948 0.232008 0.885948 -11.3572 GPRESSURE: 184 58.4391 -1.14941 0.232008 -1.14941 127.112 0.885948 0.232008 0.885948 -11.3572 ENERGY: 184 1627.1911 953.4726 0.0000 0.0000 -14824.4614 -22706.4599 0.0000 0.0000 0.0000 -34950.2576 0.0000 -34950.2576 -34950.2576 0.0000 58.0647 58.0647 55000000.0000 58.0647 58.0647 BRACKET: 0.0038 12.8803 -11106.7 -1617.15 8072.99 PRESSURE: 185 58.3718 -0.955108 0.314695 -0.955108 126.831 0.667681 0.314695 0.667681 -11.345 GPRESSURE: 185 58.3718 -0.955108 0.314695 -0.955108 126.831 0.667681 0.314695 0.667681 -11.345 ENERGY: 185 1636.7549 961.3552 0.0000 0.0000 -14819.7005 -22734.5130 0.0000 0.0000 0.0000 -34956.1035 0.0000 -34956.1035 -34956.1035 0.0000 57.9525 57.9525 55000000.0000 57.9525 57.9525 BRACKET: 0.0018 5.84585 -1617.15 -56.0466 8072.99 PRESSURE: 186 58.3761 -0.972855 0.306966 -0.972855 126.854 0.688337 0.306966 0.688337 -11.3475 GPRESSURE: 186 58.3761 -0.972855 0.306966 -0.972855 126.854 0.688337 0.306966 0.688337 -11.3475 ENERGY: 186 1635.7729 960.5271 0.0000 0.0000 -14820.1136 -22732.2411 0.0000 0.0000 0.0000 -34956.0547 0.0000 -34956.0547 -34956.0547 0.0000 57.9610 57.9610 55000000.0000 57.9610 57.9610 BRACKET: 0.000457455 0.258767 -1617.15 -56.0466 711.954 PRESSURE: 187 58.3722 -0.956866 0.313928 -0.956866 126.833 0.669736 0.313928 0.669736 -11.3453 GPRESSURE: 187 58.3722 -0.956866 0.313928 -0.956866 126.833 0.669736 0.313928 0.669736 -11.3453 ENERGY: 187 1636.6564 961.2720 0.0000 0.0000 -14819.7412 -22734.2910 0.0000 0.0000 0.0000 -34956.1037 0.0000 -34956.1037 -34956.1037 0.0000 57.9534 57.9534 55000000.0000 57.9534 57.9534 BRACKET: 0.000149172 0.0490842 -56.0466 20.3762 711.954 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 13.7108 PRESSURE: 188 56.7299 -0.62388 0.484413 -0.62388 123.09 -0.252982 0.484413 -0.252982 -12.3191 GPRESSURE: 188 56.7299 -0.62388 0.484413 -0.62388 123.09 -0.252982 0.484413 -0.252982 -12.3191 ENERGY: 188 1591.4888 912.3353 0.0000 0.0000 -14964.1391 -23080.1369 0.0000 0.0000 0.0000 -35540.4519 0.0000 -35540.4519 -35540.4519 0.0000 55.8335 55.8335 55000000.0000 55.8335 55.8335 PRESSURE: 189 55.99 -0.794898 0.448263 -0.794898 121.357 -0.31567 0.448263 -0.31567 -12.7589 GPRESSURE: 189 55.99 -0.794898 0.448263 -0.794898 121.357 -0.31567 0.448263 -0.31567 -12.7589 ENERGY: 189 1553.4759 870.7879 0.0000 0.0000 -15119.9099 -23204.2800 0.0000 0.0000 0.0000 -35899.9261 0.0000 -35899.9261 -35899.9261 0.0000 54.8628 54.8628 55000000.0000 54.8628 54.8628 PRESSURE: 190 56.3828 -1.9498 0.175407 -1.9498 120.023 0.0932083 0.175407 0.0932083 -13.0604 GPRESSURE: 190 56.3828 -1.9498 0.175407 -1.9498 120.023 0.0932083 0.175407 0.0932083 -13.0604 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190 1498.8850 809.7057 0.0000 0.0000 -15457.0020 -23161.6912 0.0000 0.0000 0.0000 -36310.1026 0.0000 -36310.1026 -36310.1026 0.0000 54.4483 54.4483 55000000.0000 54.4483 54.4483 PRESSURE: 191 92.7127 -30.2724 -11.3855 -30.2724 145.825 12.7046 -11.3855 12.7046 -3.45144 GPRESSURE: 191 92.7127 -30.2724 -11.3855 -30.2724 145.825 12.7046 -11.3855 12.7046 -3.45144 ENERGY: 191 1475.6066 774.8047 0.0000 0.0000 -16217.4896 -18253.3658 0.0000 0.0000 0.0000 -32220.4442 0.0000 -32220.4442 -32220.4442 0.0000 78.3621 78.3621 55000000.0000 78.3621 78.3621 BRACKET: 0.0383625 4089.66 -48086.7 -12027.7 642858 PRESSURE: 192 56.9266 -2.4424 0.0463016 -2.4424 120.165 0.273036 0.0463016 0.273036 -13.0159 GPRESSURE: 192 56.9266 -2.4424 0.0463016 -2.4424 120.165 0.273036 0.0463016 0.273036 -13.0159 ENERGY: 192 1491.3949 800.9886 0.0000 0.0000 -15527.9275 -23090.6607 0.0000 0.0000 0.0000 -36326.2046 0.0000 -36326.2046 -36326.2046 0.0000 54.6919 54.6919 55000000.0000 54.6919 54.6919 BRACKET: 0.025575 4105.76 -12027.7 -114.076 642858 PRESSURE: 193 57.6316 -3.02452 -0.114726 -3.02452 120.469 0.485401 -0.114726 0.485401 -12.9304 GPRESSURE: 193 57.6316 -3.02452 -0.114726 -3.02452 120.469 0.485401 -0.114726 0.485401 -12.9304 ENERGY: 193 1485.6316 794.1363 0.0000 0.0000 -15592.6953 -22998.6587 0.0000 0.0000 0.0000 -36311.5860 0.0000 -36311.5860 -36311.5860 0.0000 55.0567 55.0567 55000000.0000 55.0567 55.0567 BRACKET: 0.00485925 16.1021 -12027.7 -114.076 13314.7 PRESSURE: 194 56.9871 -2.49402 0.0323669 -2.49402 120.187 0.291855 0.0323669 0.291855 -13.0094 GPRESSURE: 194 56.9871 -2.49402 0.0323669 -2.49402 120.187 0.291855 0.0323669 0.291855 -13.0094 ENERGY: 194 1490.7769 800.2611 0.0000 0.0000 -15534.3647 -23082.7651 0.0000 0.0000 0.0000 -36326.0918 0.0000 -36326.0918 -36326.0918 0.0000 54.7216 54.7216 55000000.0000 54.7216 54.7216 BRACKET: 0.00278768 16.1021 -12027.7 -114.076 1099.43 PRESSURE: 195 56.9326 -2.4475 0.0449282 -2.4475 120.167 0.274895 0.0449282 0.274895 -13.0152 GPRESSURE: 195 56.9326 -2.4475 0.0449282 -2.4475 120.167 0.274895 0.0449282 0.274895 -13.0152 ENERGY: 195 1491.3327 800.9154 0.0000 0.0000 -15528.5709 -23089.8832 0.0000 0.0000 0.0000 -36326.2059 0.0000 -36326.2059 -36326.2059 0.0000 54.6948 54.6948 55000000.0000 54.6948 54.6948 BRACKET: 0.000230175 0.11413 -114.076 6.0729 1099.43 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 52.3991 PRESSURE: 196 53.2922 -0.309961 0.736558 -0.309961 116.354 -0.201218 0.736558 -0.201218 -13.1158 GPRESSURE: 196 53.2922 -0.309961 0.736558 -0.309961 116.354 -0.201218 0.736558 -0.201218 -13.1158 ENERGY: 196 1471.8630 771.1472 0.0000 0.0000 -15710.1792 -23491.4550 0.0000 0.0000 0.0000 -36958.6240 0.0000 -36958.6240 -36958.6240 0.0000 52.1766 52.1766 55000000.0000 52.1766 52.1766 PRESSURE: 197 52.543 -0.353564 0.661854 -0.353564 114.944 0.146608 0.661854 0.146608 -12.5093 GPRESSURE: 197 52.543 -0.353564 0.661854 -0.353564 114.944 0.146608 0.661854 0.146608 -12.5093 ENERGY: 197 1462.1120 749.3689 0.0000 0.0000 -15942.3939 -23500.3457 0.0000 0.0000 0.0000 -37231.2588 0.0000 -37231.2588 -37231.2588 0.0000 51.6591 51.6591 55000000.0000 51.6591 51.6591 PRESSURE: 198 54.3016 -3.04761 -3.2937 -3.04761 117.889 6.03911 -3.2937 6.03911 -2.80701 GPRESSURE: 198 54.3016 -3.04761 -3.2937 -3.04761 117.889 6.03911 -3.2937 6.03911 -2.80701 ENERGY: 198 1472.4719 730.2057 0.0000 0.0000 -16472.1826 -22387.8786 0.0000 0.0000 0.0000 -36657.3836 0.0000 -36657.3836 -36657.3836 0.0000 56.4611 56.4611 55000000.0000 56.4611 56.4611 BRACKET: 0.0135909 573.875 -72159.6 -44021.8 292973 PRESSURE: 199 52.3851 -0.448663 0.525078 -0.448663 114.681 0.489556 0.525078 0.489556 -11.9229 GPRESSURE: 199 52.3851 -0.448663 0.525078 -0.448663 114.681 0.489556 0.525078 0.489556 -11.9229 ENERGY: 199 1460.9665 742.7742 0.0000 0.0000 -16045.1386 -23452.2141 0.0000 0.0000 0.0000 -37293.6120 0.0000 -37293.6120 -37293.6120 0.0000 51.7145 51.7145 55000000.0000 51.7145 51.7145 BRACKET: 0.00906057 636.228 -44021.8 -21488.9 292973 PRESSURE: 200 52.359 -0.5107 0.437448 -0.5107 114.653 0.679684 0.437448 0.679684 -11.603 GPRESSURE: 200 52.359 -0.5107 0.437448 -0.5107 114.653 0.679684 0.437448 0.679684 -11.603 Info: Initial time: 1 CPUs 0.0372202 s/step 0.00430789 days/ns 8716 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200 1460.9728 740.5855 0.0000 0.0000 -16085.8750 -23420.6521 0.0000 0.0000 0.0000 -37304.9688 0.0000 -37304.9688 -37304.9688 0.0000 51.8029 51.8029 55000000.0000 51.8029 51.8029 BRACKET: 0.00720297 647.585 -21488.9 -9701.06 292973 PRESSURE: 201 52.3563 -0.583485 0.334767 -0.583485 114.67 0.887377 0.334767 0.887377 -11.2567 GPRESSURE: 201 52.3563 -0.583485 0.334767 -0.583485 114.67 0.887377 0.334767 0.887377 -11.2567 ENERGY: 201 1461.1945 738.7923 0.0000 0.0000 -16122.9297 -23384.3576 0.0000 0.0000 0.0000 -37307.3005 0.0000 -37307.3005 -37307.3005 0.0000 51.9232 51.9232 55000000.0000 51.9232 51.9232 BRACKET: 0.00648267 649.917 -9701.06 2842.69 292973 PRESSURE: 202 52.355 -0.565791 0.359679 -0.565791 114.662 0.838152 0.359679 0.838152 -11.3384 GPRESSURE: 202 52.355 -0.565791 0.359679 -0.565791 114.662 0.838152 0.359679 0.838152 -11.3384 ENERGY: 202 1461.1280 739.1737 0.0000 0.0000 -16114.7198 -23393.0773 0.0000 0.0000 0.0000 -37307.4955 0.0000 -37307.4955 -37307.4955 0.0000 51.8929 51.8929 55000000.0000 51.8929 51.8929 BRACKET: 0.000648267 2.52661 -9701.06 -101.334 2842.69 PRESSURE: 203 52.3551 -0.567511 0.357249 -0.567511 114.663 0.842982 0.357249 0.842982 -11.3304 GPRESSURE: 203 52.3551 -0.567511 0.357249 -0.567511 114.663 0.842982 0.357249 0.842982 -11.3304 ENERGY: 203 1461.1342 739.1352 0.0000 0.0000 -16115.5400 -23392.2241 0.0000 0.0000 0.0000 -37307.4948 0.0000 -37307.4948 -37307.4948 0.0000 51.8958 51.8958 55000000.0000 51.8958 51.8958 BRACKET: 0.000519488 2.52661 -9701.06 -101.334 188.625 PRESSURE: 204 52.355 -0.566392 0.358831 -0.566392 114.662 0.839838 0.358831 0.839838 -11.3356 GPRESSURE: 204 52.355 -0.566392 0.358831 -0.566392 114.662 0.839838 0.358831 0.839838 -11.3356 ENERGY: 204 1461.1301 739.1602 0.0000 0.0000 -16115.0066 -23392.7794 0.0000 0.0000 0.0000 -37307.4957 0.0000 -37307.4957 -37307.4957 0.0000 51.8939 51.8939 55000000.0000 51.8939 51.8939 BRACKET: 1.43088e-05 0.000876992 -101.334 -0.0573668 188.625 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 19.756 PRESSURE: 205 50.1239 0.00255067 0.794447 0.00255067 110.4 -0.555073 0.794447 -0.555073 -12.6748 GPRESSURE: 205 50.1239 0.00255067 0.794447 0.00255067 110.4 -0.555073 0.794447 -0.555073 -12.6748 ENERGY: 205 1452.5094 717.5511 0.0000 0.0000 -16288.7049 -23820.8069 0.0000 0.0000 0.0000 -37939.4513 0.0000 -37939.4513 -37939.4513 0.0000 49.2829 49.2829 55000000.0000 49.2829 49.2829 PRESSURE: 206 48.6769 0.4174 0.86808 0.4174 109.087 -1.38049 0.86808 -1.38049 -11.4001 GPRESSURE: 206 48.6769 0.4174 0.86808 0.4174 109.087 -1.38049 0.86808 -1.38049 -11.4001 ENERGY: 206 1448.3984 700.6752 0.0000 0.0000 -16474.7895 -23858.1432 0.0000 0.0000 0.0000 -38183.8591 0.0000 -38183.8591 -38183.8591 0.0000 48.7881 48.7881 55000000.0000 48.7881 48.7881 PRESSURE: 207 48.23 1.44055 2.39197 1.44055 112.038 -8.81997 2.39197 -8.81997 -1.93702 GPRESSURE: 207 48.23 1.44055 2.39197 1.44055 112.038 -8.81997 2.39197 -8.81997 -1.93702 ENERGY: 207 1454.4777 681.1246 0.0000 0.0000 -16882.5276 -22994.4020 0.0000 0.0000 0.0000 -37741.3273 0.0000 -37741.3273 -37741.3273 0.0000 52.7771 52.7771 55000000.0000 52.7771 52.7771 BRACKET: 0.0191272 442.532 -59053.1 -16093.7 71036.2 PRESSURE: 208 48.3482 0.616033 0.962425 0.616033 109.122 -1.92238 0.962425 -1.92238 -10.5742 GPRESSURE: 208 48.3482 0.616033 0.962425 0.616033 109.122 -1.92238 0.962425 -1.92238 -10.5742 ENERGY: 208 1448.0697 696.3180 0.0000 0.0000 -16536.2652 -23808.1991 0.0000 0.0000 0.0000 -38200.0766 0.0000 -38200.0766 -38200.0766 0.0000 48.9653 48.9653 55000000.0000 48.9653 48.9653 BRACKET: 0.0127515 458.749 -16093.7 277.76 71036.2 PRESSURE: 209 48.3779 0.594822 0.950794 0.594822 109.109 -1.85924 0.950794 -1.85924 -10.6681 GPRESSURE: 209 48.3779 0.594822 0.950794 0.594822 109.109 -1.85924 0.950794 -1.85924 -10.6681 ENERGY: 209 1448.0812 696.7323 0.0000 0.0000 -16530.0640 -23814.7103 0.0000 0.0000 0.0000 -38199.9608 0.0000 -38199.9608 -38199.9608 0.0000 48.9395 48.9395 55000000.0000 48.9395 48.9395 BRACKET: 0.0109335 458.749 -1421.59 277.76 71036.2 PRESSURE: 210 48.353 0.612551 0.96049 0.612551 109.12 -1.91193 0.96049 -1.91193 -10.5897 GPRESSURE: 210 48.353 0.612551 0.96049 0.612551 109.12 -1.91193 0.96049 -1.91193 -10.5897 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210 1448.0713 696.3853 0.0000 0.0000 -16535.2521 -23809.2856 0.0000 0.0000 0.0000 -38200.0811 0.0000 -38200.0811 -38200.0811 0.0000 48.9610 48.9610 55000000.0000 48.9610 48.9610 BRACKET: 0.000201995 0.120309 -1421.59 -0.523448 277.76 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 22.7761 PRESSURE: 211 47.2271 0.412987 0.742584 0.412987 103.992 -0.997684 0.742584 -0.997684 -11.8629 GPRESSURE: 211 47.2271 0.412987 0.742584 0.412987 103.992 -0.997684 0.742584 -0.997684 -11.8629 ENERGY: 211 1445.8076 681.5355 0.0000 0.0000 -16767.8824 -24184.9531 0.0000 0.0000 0.0000 -38825.4923 0.0000 -38825.4923 -38825.4923 0.0000 46.4521 46.4521 55000000.0000 46.4521 46.4521 PRESSURE: 212 46.7995 0.55142 0.486431 0.55142 105.165 -0.374905 0.486431 -0.374905 -12.1743 GPRESSURE: 212 46.7995 0.55142 0.486431 0.55142 105.165 -0.374905 0.486431 -0.374905 -12.1743 ENERGY: 212 1447.6791 671.7394 0.0000 0.0000 -17009.2907 -24078.9588 0.0000 0.0000 0.0000 -38968.8310 0.0000 -38968.8310 -38968.8310 0.0000 46.5967 46.5967 55000000.0000 46.5967 46.5967 PRESSURE: 213 51.2391 -10.0701 -2.25317 -10.0701 222.256 23.8658 -2.25317 23.8658 -6.53137 GPRESSURE: 213 51.2391 -10.0701 -2.25317 -10.0701 222.256 23.8658 -2.25317 23.8658 -6.53137 ENERGY: 213 1463.7294 667.4839 0.0000 0.0000 -17519.1544 -15754.1737 0.0000 0.0000 0.0000 -31142.1149 0.0000 -31142.1149 -31142.1149 0.0000 88.9879 88.9879 55000000.0000 88.9879 88.9879 BRACKET: 0.0130651 7826.72 -87098.4 41171.8 3.40005e+06 PRESSURE: 214 46.8296 0.521881 0.559394 0.521881 104.064 -0.61421 0.559394 -0.61421 -12.165 GPRESSURE: 214 46.8296 0.521881 0.559394 0.521881 104.064 -0.61421 0.559394 -0.61421 -12.165 ENERGY: 214 1446.7460 673.9524 0.0000 0.0000 -16941.3243 -24166.1635 0.0000 0.0000 0.0000 -38986.7894 0.0000 -38986.7894 -38986.7894 0.0000 46.2427 46.2427 55000000.0000 46.2427 46.2427 BRACKET: 0.00435504 161.297 -87098.4 -8488.29 41171.8 PRESSURE: 215 46.8184 0.529134 0.546326 0.529134 104.205 -0.577526 0.546326 -0.577526 -12.1711 GPRESSURE: 215 46.8184 0.529134 0.546326 0.529134 104.205 -0.577526 0.546326 -0.577526 -12.1711 ENERGY: 215 1446.8921 673.5206 0.0000 0.0000 -16953.6384 -24154.5865 0.0000 0.0000 0.0000 -38987.8123 0.0000 -38987.8123 -38987.8123 0.0000 46.2840 46.2840 55000000.0000 46.2840 46.2840 BRACKET: 0.00121013 18.9812 -8488.29 -723.095 41171.8 PRESSURE: 216 46.8141 0.5322 0.540423 0.5322 104.276 -0.560195 0.540423 -0.560195 -12.1732 GPRESSURE: 216 46.8141 0.5322 0.540423 0.5322 104.276 -0.560195 0.540423 -0.560195 -12.1732 ENERGY: 216 1446.9613 673.3306 0.0000 0.0000 -16959.1830 -24148.8128 0.0000 0.0000 0.0000 -38987.7039 0.0000 -38987.7039 -38987.7039 0.0000 46.3057 46.3057 55000000.0000 46.3057 46.3057 BRACKET: 0.000319156 1.02282 -8488.29 -723.095 2929.08 PRESSURE: 217 46.8175 0.529754 0.545153 0.529754 104.219 -0.574121 0.545153 -0.574121 -12.1716 GPRESSURE: 217 46.8175 0.529754 0.545153 0.529754 104.219 -0.574121 0.545153 -0.574121 -12.1716 ENERGY: 217 1446.9057 673.4826 0.0000 0.0000 -16954.7410 -24153.4667 0.0000 0.0000 0.0000 -38987.8194 0.0000 -38987.8194 -38987.8194 0.0000 46.2882 46.2882 55000000.0000 46.2882 46.2882 BRACKET: 9.89968e-05 0.115525 -723.095 -4.6386 2929.08 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 23.965 PRESSURE: 218 44.6599 0.533748 0.519674 0.533748 98.4871 -0.648258 0.519674 -0.648258 -12.1619 GPRESSURE: 218 44.6599 0.533748 0.519674 0.533748 98.4871 -0.648258 0.519674 -0.648258 -12.1619 ENERGY: 218 1449.5773 662.9478 0.0000 0.0000 -17259.2433 -24529.7703 0.0000 0.0000 0.0000 -39676.4886 0.0000 -39676.4886 -39676.4886 0.0000 43.6617 43.6617 55000000.0000 43.6617 43.6617 PRESSURE: 219 43.1183 0.67466 0.570734 0.67466 98.7748 -0.513929 0.570734 -0.513929 -11.5503 GPRESSURE: 219 43.1183 0.67466 0.570734 0.67466 98.7748 -0.513929 0.570734 -0.513929 -11.5503 ENERGY: 219 1457.2081 658.2063 0.0000 0.0000 -17573.5080 -24465.3623 0.0000 0.0000 0.0000 -39923.4558 0.0000 -39923.4558 -39923.4558 0.0000 43.4476 43.4476 55000000.0000 43.4476 43.4476 PRESSURE: 220 43.1189 8.92184 0.74116 8.92184 235.523 4.4666 0.74116 4.4666 -7.84093 GPRESSURE: 220 43.1189 8.92184 0.74116 8.92184 235.523 4.4666 0.74116 4.4666 -7.84093 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220 1487.3534 666.4081 0.0000 0.0000 -18234.6180 -15212.1101 0.0000 0.0000 0.0000 -31292.9666 0.0000 -31292.9666 -31292.9666 0.0000 90.2670 90.2670 55000000.0000 90.2670 90.2670 BRACKET: 0.0120231 8630.49 -119759 19764 4.38351e+06 PRESSURE: 221 43.27 0.639162 0.563024 0.639162 98.2747 -0.546549 0.563024 -0.546549 -11.6553 GPRESSURE: 221 43.27 0.639162 0.563024 0.639162 98.2747 -0.546549 0.563024 -0.546549 -11.6553 ENERGY: 221 1456.0168 658.4704 0.0000 0.0000 -17534.8051 -24506.0925 0.0000 0.0000 0.0000 -39926.4104 0.0000 -39926.4104 -39926.4104 0.0000 43.2964 43.2964 55000000.0000 43.2964 43.2964 BRACKET: 0.00400771 249.922 -119759 -6859.96 19764 PRESSURE: 222 43.2287 0.64779 0.565057 0.64779 98.3893 -0.538519 0.565057 -0.538519 -11.6284 GPRESSURE: 222 43.2287 0.64779 0.565057 0.64779 98.3893 -0.538519 0.565057 -0.538519 -11.6284 ENERGY: 222 1456.3257 658.3920 0.0000 0.0000 -17545.0556 -24496.5335 0.0000 0.0000 0.0000 -39926.8715 0.0000 -39926.8715 -39926.8715 0.0000 43.3299 43.3299 55000000.0000 43.3299 43.3299 BRACKET: 0.000486616 3.41563 -6859.96 -235.771 19764 PRESSURE: 223 43.2174 0.650276 0.565621 0.650276 98.4233 -0.536218 0.565621 -0.536218 -11.6208 GPRESSURE: 223 43.2174 0.650276 0.565621 0.650276 98.4233 -0.536218 0.565621 -0.536218 -11.6208 ENERGY: 223 1456.4122 658.3713 0.0000 0.0000 -17547.8971 -24493.7325 0.0000 0.0000 0.0000 -39926.8462 0.0000 -39926.8462 -39926.8462 0.0000 43.3400 43.3400 55000000.0000 43.3400 43.3400 BRACKET: 0.000164824 0.461054 -6859.96 -235.771 1652.75 PRESSURE: 224 43.2273 0.648099 0.565127 0.648099 98.3935 -0.538233 0.565127 -0.538233 -11.6274 GPRESSURE: 224 43.2273 0.648099 0.565127 0.648099 98.3935 -0.538233 0.565127 -0.538233 -11.6274 ENERGY: 224 1456.3365 658.3894 0.0000 0.0000 -17545.4111 -24496.1867 0.0000 0.0000 0.0000 -39926.8720 0.0000 -39926.8720 -39926.8720 0.0000 43.3311 43.3311 55000000.0000 43.3311 43.3311 BRACKET: 3.57546e-05 0.0257897 -235.771 -0.812461 1652.75 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 32.639 PRESSURE: 225 41.5221 0.195818 0.648055 0.195818 90.8331 -0.765155 0.648055 -0.765155 -10.376 GPRESSURE: 225 41.5221 0.195818 0.648055 0.195818 90.8331 -0.765155 0.648055 -0.765155 -10.376 ENERGY: 225 1468.6738 653.8707 0.0000 0.0000 -17947.9147 -24848.7806 0.0000 0.0000 0.0000 -40674.1508 0.0000 -40674.1508 -40674.1508 0.0000 40.6598 40.6598 55000000.0000 40.6598 40.6598 PRESSURE: 226 41.246 -0.862874 0.504848 -0.862874 89.6028 -1.0543 0.504848 -1.0543 -7.97814 GPRESSURE: 226 41.246 -0.862874 0.504848 -0.862874 89.6028 -1.0543 0.504848 -1.0543 -7.97814 ENERGY: 226 1487.7343 656.2247 0.0000 0.0000 -18365.6673 -24650.1487 0.0000 0.0000 0.0000 -40871.8569 0.0000 -40871.8569 -40871.8569 0.0000 40.9569 40.9569 55000000.0000 40.9569 40.9569 PRESSURE: 227 65.8664 -38.2763 -2.51892 -38.2763 189.769 -5.7824 -2.51892 -5.7824 6.83122 GPRESSURE: 227 65.8664 -38.2763 -2.51892 -38.2763 189.769 -5.7824 -2.51892 -5.7824 6.83122 ENERGY: 227 1545.6789 681.9463 0.0000 0.0000 -19255.7636 -15381.6632 0.0000 0.0000 0.0000 -32409.8016 0.0000 -32409.8016 -32409.8016 0.0000 87.4887 87.4887 55000000.0000 87.4887 87.4887 BRACKET: 0.00981765 8462.06 -149925 60474.6 4.77276e+06 PRESSURE: 228 41.1109 -0.449073 0.580325 -0.449073 89.1801 -0.958553 0.580325 -0.958553 -8.72984 GPRESSURE: 228 41.1109 -0.449073 0.580325 -0.449073 89.1801 -0.958553 0.580325 -0.958553 -8.72984 ENERGY: 228 1482.3395 654.9858 0.0000 0.0000 -18259.6364 -24767.5660 0.0000 0.0000 0.0000 -40889.8772 0.0000 -40889.8772 -40889.8772 0.0000 40.5204 40.5204 55000000.0000 40.5204 40.5204 BRACKET: 0.00327255 215.726 -149925 -12769 60474.6 PRESSURE: 229 41.1227 -0.513751 0.569045 -0.513751 89.2103 -0.974421 0.569045 -0.974421 -8.60093 GPRESSURE: 229 41.1227 -0.513751 0.569045 -0.513751 89.2103 -0.974421 0.569045 -0.974421 -8.60093 ENERGY: 229 1483.2984 655.1806 0.0000 0.0000 -18279.0185 -24750.3726 0.0000 0.0000 0.0000 -40890.9122 0.0000 -40890.9122 -40890.9122 0.0000 40.5774 40.5774 55000000.0000 40.5774 40.5774 BRACKET: 0.000818551 19.0553 -12769 -905.135 60474.6 PRESSURE: 230 41.1297 -0.543971 0.563682 -0.543971 89.2301 -0.981703 0.563682 -0.981703 -8.54234 GPRESSURE: 230 41.1297 -0.543971 0.563682 -0.543971 89.2301 -0.981703 0.563682 -0.981703 -8.54234 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230 1483.7295 655.2719 0.0000 0.0000 -18287.6514 -24742.1402 0.0000 0.0000 0.0000 -40890.7902 0.0000 -40890.7902 -40890.7902 0.0000 40.6058 40.6058 55000000.0000 40.6058 40.6058 BRACKET: 0.000217074 1.03497 -12769 -905.135 4577.21 PRESSURE: 231 41.1238 -0.518697 0.56817 -0.518697 89.2133 -0.975618 0.56817 -0.975618 -8.59127 GPRESSURE: 231 41.1238 -0.518697 0.56817 -0.518697 89.2133 -0.975618 0.56817 -0.975618 -8.59127 ENERGY: 231 1483.3697 655.1955 0.0000 0.0000 -18280.4489 -24749.0335 0.0000 0.0000 0.0000 -40890.9172 0.0000 -40890.9172 -40890.9172 0.0000 40.5820 40.5820 55000000.0000 40.5820 40.5820 BRACKET: 6.68308e-05 0.127036 -905.135 -5.32362 4577.21 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 25.9304 PRESSURE: 232 39.127 -0.607282 0.892236 -0.607282 82.6743 -0.797516 0.892236 -0.797516 -8.7389 GPRESSURE: 232 39.127 -0.607282 0.892236 -0.607282 82.6743 -0.797516 0.892236 -0.797516 -8.7389 ENERGY: 232 1499.1789 651.9711 0.0000 0.0000 -18635.8464 -25132.5913 0.0000 0.0000 0.0000 -41617.2876 0.0000 -41617.2876 -41617.2876 0.0000 37.6875 37.6875 55000000.0000 37.6875 37.6875 PRESSURE: 233 39.8819 -2.07326 1.22976 -2.07326 80.2902 -0.936896 1.22976 -0.936896 -8.29555 GPRESSURE: 233 39.8819 -2.07326 1.22976 -2.07326 80.2902 -0.936896 1.22976 -0.936896 -8.29555 ENERGY: 233 1520.0046 653.1654 0.0000 0.0000 -19004.6682 -25040.3835 0.0000 0.0000 0.0000 -41871.8817 0.0000 -41871.8817 -41871.8817 0.0000 37.2922 37.2922 55000000.0000 37.2922 37.2922 PRESSURE: 234 139.565 -67.8689 20.853 -67.8689 137.952 -17.1278 20.853 -17.1278 -0.718439 GPRESSURE: 234 139.565 -67.8689 20.853 -67.8689 137.952 -17.1278 20.853 -17.1278 -0.718439 ENERGY: 234 1576.2061 668.9905 0.0000 0.0000 -19791.4313 -13910.3054 0.0000 0.0000 0.0000 -31456.5402 0.0000 -31456.5402 -31456.5402 0.0000 92.2664 92.2664 55000000.0000 92.2664 92.2664 BRACKET: 0.0107122 10415.3 -149500 40562.8 5.89182e+06 PRESSURE: 235 39.3402 -1.58742 1.14019 -1.58742 80.3186 -0.863919 1.14019 -0.863919 -8.4231 GPRESSURE: 235 39.3402 -1.58742 1.14019 -1.58742 80.3186 -0.863919 1.14019 -0.863919 -8.4231 ENERGY: 235 1515.8613 652.6188 0.0000 0.0000 -18936.7125 -25112.1942 0.0000 0.0000 0.0000 -41880.4266 0.0000 -41880.4266 -41880.4266 0.0000 37.0786 37.0786 55000000.0000 37.0786 37.0786 BRACKET: 0.00357074 263.139 -149500 -12006.7 40562.8 PRESSURE: 236 39.4455 -1.68956 1.15928 -1.68956 80.2908 -0.878386 1.15928 -0.878386 -8.39484 GPRESSURE: 236 39.4455 -1.68956 1.15928 -1.68956 80.2908 -0.878386 1.15928 -0.878386 -8.39484 ENERGY: 236 1516.8335 652.7357 0.0000 0.0000 -18952.8538 -25098.1243 0.0000 0.0000 0.0000 -41881.4091 0.0000 -41881.4091 -41881.4091 0.0000 37.1138 37.1138 55000000.0000 37.1138 37.1138 BRACKET: 0.000647396 9.52736 -12006.7 -627.637 40562.8 PRESSURE: 237 39.4821 -1.72389 1.16565 -1.72389 80.2845 -0.883365 1.16565 -0.883365 -8.38553 GPRESSURE: 237 39.4821 -1.72389 1.16565 -1.72389 80.2845 -0.883365 1.16565 -0.883365 -8.38553 ENERGY: 237 1517.1464 652.7748 0.0000 0.0000 -18958.0226 -25093.2457 0.0000 0.0000 0.0000 -41881.3471 0.0000 -41881.3471 -41881.3471 0.0000 37.1270 37.1270 55000000.0000 37.1270 37.1270 BRACKET: 0.000203514 0.982444 -12006.7 -627.637 3151.19 PRESSURE: 238 39.4515 -1.69522 1.16033 -1.69522 80.2896 -0.879203 1.16033 -0.879203 -8.3933 GPRESSURE: 238 39.4515 -1.69522 1.16033 -1.69522 80.2896 -0.879203 1.16033 -0.879203 -8.3933 ENERGY: 238 1516.8855 652.7421 0.0000 0.0000 -18953.7147 -25097.3246 0.0000 0.0000 0.0000 -41881.4117 0.0000 -41881.4117 -41881.4117 0.0000 37.1159 37.1159 55000000.0000 37.1159 37.1159 BRACKET: 4.93202e-05 0.0645455 -627.637 -2.80408 3151.19 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 47.7115 PRESSURE: 239 35.3729 1.08123 0.972896 1.08123 73.5791 -0.543015 0.972896 -0.543015 -7.80433 GPRESSURE: 239 35.3729 1.08123 0.972896 1.08123 73.5791 -0.543015 0.972896 -0.543015 -7.80433 ENERGY: 239 1545.0034 650.0735 0.0000 0.0000 -19330.9403 -25530.7019 0.0000 0.0000 0.0000 -42666.5654 0.0000 -42666.5654 -42666.5654 0.0000 33.7159 33.7159 55000000.0000 33.7159 33.7159 PRESSURE: 240 37.0399 3.28801 1.10452 3.28801 70.8603 0.211735 1.10452 0.211735 -5.64447 GPRESSURE: 240 37.0399 3.28801 1.10452 3.28801 70.8603 0.211735 1.10452 0.211735 -5.64447 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240 1580.8923 653.9525 0.0000 0.0000 -19733.1925 -25241.8054 0.0000 0.0000 0.0000 -42740.1532 0.0000 -42740.1532 -42740.1532 0.0000 34.0852 34.0852 55000000.0000 34.0852 34.0852 PRESSURE: 241 87.3138 22.9809 17.4451 22.9809 86.6464 16.539 17.4451 16.539 20.8449 GPRESSURE: 241 87.3138 22.9809 17.4451 22.9809 86.6464 16.539 17.4451 16.539 20.8449 ENERGY: 241 1675.0357 681.5654 0.0000 0.0000 -20597.9364 -18803.2728 0.0000 0.0000 0.0000 -37044.6080 0.0000 -37044.6080 -37044.6080 0.0000 64.9350 64.9350 55000000.0000 64.9350 64.9350 BRACKET: 0.00879023 5695.55 -137556 112935 2.85331e+06 PRESSURE: 242 35.6533 2.21102 0.971465 2.21102 71.5449 -0.225413 0.971465 -0.225413 -6.79184 GPRESSURE: 242 35.6533 2.21102 0.971465 2.21102 71.5449 -0.225413 0.971465 -0.225413 -6.79184 ENERGY: 242 1565.2913 651.5725 0.0000 0.0000 -19565.9423 -25449.0582 0.0000 0.0000 0.0000 -42798.1367 0.0000 -42798.1367 -42798.1367 0.0000 33.4688 33.4688 55000000.0000 33.4688 33.4688 BRACKET: 0.00293008 131.571 -137556 -9216.13 112935 PRESSURE: 243 35.7416 2.304 0.977676 2.304 71.4475 -0.192493 0.977676 -0.192493 -6.69677 GPRESSURE: 243 35.7416 2.304 0.977676 2.304 71.4475 -0.192493 0.977676 -0.192493 -6.69677 ENERGY: 243 1566.7945 651.7610 0.0000 0.0000 -19582.5043 -25434.6674 0.0000 0.0000 0.0000 -42798.6162 0.0000 -42798.6162 -42798.6162 0.0000 33.4974 33.4974 55000000.0000 33.4974 33.4974 BRACKET: 0.00119851 58.463 -9216.13 1266.33 112935 PRESSURE: 244 35.7305 2.29268 0.976865 2.29268 71.4588 -0.196556 0.976865 -0.196556 -6.70841 GPRESSURE: 244 35.7305 2.29268 0.976865 2.29268 71.4588 -0.196556 0.976865 -0.196556 -6.70841 ENERGY: 244 1566.6131 651.7377 0.0000 0.0000 -19580.5115 -25436.4646 0.0000 0.0000 0.0000 -42798.6253 0.0000 -42798.6253 -42798.6253 0.0000 33.4936 33.4936 55000000.0000 33.4936 33.4936 BRACKET: 0.000119851 0.488573 -9216.13 -10.5079 1266.33 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 40.7349 PRESSURE: 245 31.0548 1.23812 0.987449 1.23812 62.9859 0.262704 0.987449 0.262704 -6.84736 GPRESSURE: 245 31.0548 1.23812 0.987449 1.23812 62.9859 0.262704 0.987449 0.262704 -6.84736 ENERGY: 245 1597.6355 647.1527 0.0000 0.0000 -19854.7745 -26059.5047 0.0000 0.0000 0.0000 -43669.4911 0.0000 -43669.4911 -43669.4911 0.0000 29.0644 29.0644 55000000.0000 29.0644 29.0644 PRESSURE: 246 29.1141 0.745391 1.05053 0.745391 60.3289 0.370679 1.05053 0.370679 -6.09959 GPRESSURE: 246 29.1141 0.745391 1.05053 0.745391 60.3289 0.370679 1.05053 0.370679 -6.09959 ENERGY: 246 1635.4739 648.4061 0.0000 0.0000 -20139.4435 -26108.3354 0.0000 0.0000 0.0000 -43963.8989 0.0000 -43963.8989 -43963.8989 0.0000 27.7811 27.7811 55000000.0000 27.7811 27.7811 PRESSURE: 247 36.9496 -11.0633 1.55014 -11.0633 96.199 -2.34151 1.55014 -2.34151 -0.514966 GPRESSURE: 247 36.9496 -11.0633 1.55014 -11.0633 96.199 -2.34151 1.55014 -2.34151 -0.514966 ENERGY: 247 1731.6199 668.8624 0.0000 0.0000 -20734.5553 -22633.9529 0.0000 0.0000 0.0000 -40968.0259 0.0000 -40968.0259 -40968.0259 0.0000 44.2112 44.2112 55000000.0000 44.2112 44.2112 BRACKET: 0.0094441 2995.87 -178325 2011.06 1.42108e+06 PRESSURE: 248 29.1982 0.820216 1.04237 0.820216 60.3145 0.369834 1.04237 0.369834 -6.21786 GPRESSURE: 248 29.1982 0.820216 1.04237 0.820216 60.3145 0.369834 1.04237 0.369834 -6.21786 ENERGY: 248 1631.3860 648.0148 0.0000 0.0000 -20110.5651 -26129.8568 0.0000 0.0000 0.0000 -43961.0212 0.0000 -43961.0212 -43961.0212 0.0000 27.7649 27.7649 55000000.0000 27.7649 27.7649 BRACKET: 0.00661087 2995.87 -20041 2011.06 1.42108e+06 PRESSURE: 249 29.1214 0.753464 1.04971 0.753464 60.324 0.370744 1.04971 0.370744 -6.1119 GPRESSURE: 249 29.1214 0.753464 1.04971 0.753464 60.324 0.370744 1.04971 0.370744 -6.1119 ENERGY: 249 1635.0620 648.3643 0.0000 0.0000 -20136.5518 -26110.8010 0.0000 0.0000 0.0000 -43963.9264 0.0000 -43963.9264 -43963.9264 0.0000 27.7778 27.7778 55000000.0000 27.7778 27.7778 BRACKET: 0.000314803 2.90522 -20041 -263.667 2011.06 PRESSURE: 250 29.1205 0.752534 1.0498 0.752534 60.3245 0.370738 1.0498 0.370738 -6.11048 GPRESSURE: 250 29.1205 0.752534 1.0498 0.752534 60.3245 0.370738 1.0498 0.370738 -6.11048 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250 1635.1098 648.3691 0.0000 0.0000 -20136.8873 -26110.5185 0.0000 0.0000 0.0000 -43963.9269 0.0000 -43963.9269 -43963.9269 0.0000 27.7782 27.7782 55000000.0000 27.7782 27.7782 BRACKET: 3.14803e-05 0.0279431 -263.667 -0.535733 2011.06 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 37.4527 PRESSURE: 251 25.4446 1.16769 0.691936 1.16769 50.7644 0.497811 0.691936 0.497811 -6.01824 GPRESSURE: 251 25.4446 1.16769 0.691936 1.16769 50.7644 0.497811 0.691936 0.497811 -6.01824 ENERGY: 251 1668.5318 642.5874 0.0000 0.0000 -20345.9264 -26731.9411 0.0000 0.0000 0.0000 -44766.7483 0.0000 -44766.7483 -44766.7483 0.0000 23.3969 23.3969 55000000.0000 23.3969 23.3969 PRESSURE: 252 23.6086 1.34944 0.165609 1.34944 45.8152 0.573836 0.165609 0.573836 -4.61533 GPRESSURE: 252 23.6086 1.34944 0.165609 1.34944 45.8152 0.573836 0.165609 0.573836 -4.61533 ENERGY: 252 1708.1235 642.5437 0.0000 0.0000 -20568.3906 -26882.9666 0.0000 0.0000 0.0000 -45100.6901 0.0000 -45100.6901 -45100.6901 0.0000 21.6028 21.6028 55000000.0000 21.6028 21.6028 PRESSURE: 253 28.9783 1.6196 -2.22176 1.6196 46.7932 -0.0955509 -2.22176 -0.0955509 8.22693 GPRESSURE: 253 28.9783 1.6196 -2.22176 1.6196 46.7932 -0.0955509 -2.22176 -0.0955509 8.22693 ENERGY: 253 1806.4246 659.7408 0.0000 0.0000 -21064.5134 -25339.1905 0.0000 0.0000 0.0000 -43937.5386 0.0000 -43937.5386 -43937.5386 0.0000 27.9995 27.9995 55000000.0000 27.9995 27.9995 BRACKET: 0.00923765 1163.15 -174824 -40585.2 571106 PRESSURE: 254 23.4911 1.38453 0.0330591 1.38453 45.2064 0.592109 0.0330591 0.592109 -4.11267 GPRESSURE: 254 23.4911 1.38453 0.0330591 1.38453 45.2064 0.592109 0.0330591 0.592109 -4.11267 ENERGY: 254 1716.7939 643.2285 0.0000 0.0000 -20614.7023 -26861.7120 0.0000 0.0000 0.0000 -45116.3919 0.0000 -45116.3919 -45116.3919 0.0000 21.5283 21.5283 55000000.0000 21.5283 21.5283 BRACKET: 0.00615843 1178.85 -40585.2 -9965.98 571106 PRESSURE: 255 23.4686 1.41727 -0.0970557 1.41727 44.7675 0.607426 -0.0970557 0.607426 -3.57389 GPRESSURE: 255 23.4686 1.41727 -0.0970557 1.41727 44.7675 0.607426 -0.0970557 0.607426 -3.57389 ENERGY: 255 1724.8142 644.0430 0.0000 0.0000 -20656.9461 -26825.5995 0.0000 0.0000 0.0000 -45113.6884 0.0000 -45113.6884 -45113.6884 0.0000 21.5541 21.5541 55000000.0000 21.5541 21.5541 BRACKET: 0.0011701 15.7018 -40585.2 -9965.98 20187.3 PRESSURE: 256 23.4743 1.39542 -0.0094038 1.39542 45.0473 0.597475 -0.0094038 0.597475 -3.94157 GPRESSURE: 256 23.4743 1.39542 -0.0094038 1.39542 45.0473 0.597475 -0.0094038 0.597475 -3.94157 ENERGY: 256 1719.4633 643.4810 0.0000 0.0000 -20628.8231 -26851.4589 0.0000 0.0000 0.0000 -45117.3377 0.0000 -45117.3377 -45117.3377 0.0000 21.5267 21.5267 55000000.0000 21.5267 21.5267 BRACKET: 0.000554259 3.64927 -9965.98 -151.166 20187.3 PRESSURE: 257 23.4721 1.39759 -0.0179446 1.39759 45.0173 0.598519 -0.0179446 0.598519 -3.90657 GPRESSURE: 257 23.4721 1.39759 -0.0179446 1.39759 45.0173 0.598519 -0.0179446 0.598519 -3.90657 ENERGY: 257 1719.9943 643.5335 0.0000 0.0000 -20631.6246 -26849.2101 0.0000 0.0000 0.0000 -45117.3069 0.0000 -45117.3069 -45117.3069 0.0000 21.5276 21.5276 55000000.0000 21.5276 21.5276 BRACKET: 0.000222884 0.945802 -9965.98 -151.166 1826.4 PRESSURE: 258 23.4741 1.39564 -0.0102558 1.39564 45.0443 0.59758 -0.0102558 0.59758 -3.93809 GPRESSURE: 258 23.4741 1.39564 -0.0102558 1.39564 45.0443 0.59758 -0.0102558 0.59758 -3.93809 ENERGY: 258 1719.5164 643.4862 0.0000 0.0000 -20629.1031 -26851.2374 0.0000 0.0000 0.0000 -45117.3379 0.0000 -45117.3379 -45117.3379 0.0000 21.5268 21.5268 55000000.0000 21.5268 21.5268 BRACKET: 3.68195e-05 0.0309981 -151.166 46.0622 1826.4 PRESSURE: 259 23.4742 1.39559 -0.0100568 1.39559 45.045 0.597556 -0.0100568 0.597556 -3.9389 GPRESSURE: 259 23.4742 1.39559 -0.0100568 1.39559 45.045 0.597556 -0.0100568 0.597556 -3.9389 ENERGY: 259 1719.5040 643.4850 0.0000 0.0000 -20629.0377 -26851.2892 0.0000 0.0000 0.0000 -45117.3379 0.0000 -45117.3379 -45117.3379 0.0000 21.5268 21.5268 55000000.0000 21.5268 21.5268 BRACKET: 3.68195e-06 0.000213328 -151.166 -0.00594061 46.0622 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 17.3432 PRESSURE: 260 20.9374 1.22849 -0.209927 1.22849 38.6674 -0.00167879 -0.209927 -0.00167879 -4.53933 GPRESSURE: 260 20.9374 1.22849 -0.209927 1.22849 38.6674 -0.00167879 -0.209927 -0.00167879 -4.53933 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260 1738.0895 632.3300 0.0000 0.0000 -20724.4500 -27295.0682 0.0000 0.0000 0.0000 -45649.0988 0.0000 -45649.0988 -45649.0988 0.0000 18.3552 18.3552 55000000.0000 18.3552 18.3552 PRESSURE: 261 19.7478 1.07342 -0.266106 1.07342 34.2356 -0.269353 -0.266106 -0.269353 -4.62267 GPRESSURE: 261 19.7478 1.07342 -0.266106 1.07342 34.2356 -0.269353 -0.266106 -0.269353 -4.62267 ENERGY: 261 1760.0175 624.9979 0.0000 0.0000 -20832.0292 -27506.0204 0.0000 0.0000 0.0000 -45953.0342 0.0000 -45953.0342 -45953.0342 0.0000 16.4536 16.4536 55000000.0000 16.4536 16.4536 PRESSURE: 262 23.2081 0.0978537 0.608633 0.0978537 28.4582 -0.72379 0.608633 -0.72379 -3.12489 GPRESSURE: 262 23.2081 0.0978537 0.608633 0.0978537 28.4582 -0.72379 0.608633 -0.72379 -3.12489 ENERGY: 262 1813.9276 621.8479 0.0000 0.0000 -21078.6907 -27282.3662 0.0000 0.0000 0.0000 -45925.2814 0.0000 -45925.2814 -45925.2814 0.0000 16.1805 16.1805 55000000.0000 16.1805 16.1805 BRACKET: 0.01229 303.935 -97559 -51706.8 76010.1 PRESSURE: 263 20.1154 0.815545 -0.101243 0.815545 31.0456 -0.460614 -0.101243 -0.460614 -4.23959 GPRESSURE: 263 20.1154 0.815545 -0.101243 0.815545 31.0456 -0.460614 -0.101243 -0.460614 -4.23959 ENERGY: 263 1783.6431 621.6051 0.0000 0.0000 -20942.8290 -27527.3515 0.0000 0.0000 0.0000 -46064.9322 0.0000 -46064.9322 -46064.9322 0.0000 15.6405 15.6405 55000000.0000 15.6405 15.6405 BRACKET: 0.00819335 139.651 -51706.8 -4474.21 76010.1 PRESSURE: 264 20.2733 0.771201 -0.0620573 0.771201 30.737 -0.482546 -0.0620573 -0.482546 -4.16413 GPRESSURE: 264 20.2733 0.771201 -0.0620573 0.771201 30.737 -0.482546 -0.0620573 -0.482546 -4.16413 ENERGY: 264 1786.5012 621.4343 0.0000 0.0000 -20955.9231 -27517.5276 0.0000 0.0000 0.0000 -46065.5152 0.0000 -46065.5152 -46065.5152 0.0000 15.6154 15.6154 55000000.0000 15.6154 15.6154 BRACKET: 0.00434854 140.234 -4474.21 1838.73 76010.1 PRESSURE: 265 20.2248 0.784461 -0.0739345 0.784461 30.8251 -0.47616 -0.0739345 -0.47616 -4.18669 GPRESSURE: 265 20.2248 0.784461 -0.0739345 0.784461 30.8251 -0.47616 -0.0739345 -0.47616 -4.18669 ENERGY: 265 1785.6708 621.4793 0.0000 0.0000 -20952.1253 -27520.6545 0.0000 0.0000 0.0000 -46065.6296 0.0000 -46065.6296 -46065.6296 0.0000 15.6211 15.6211 55000000.0000 15.6211 15.6211 BRACKET: 0.000434854 0.697387 -4474.21 -15.1062 1838.73 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 26.1754 PRESSURE: 266 16.2323 1.30381 -0.694856 1.30381 26.7166 -0.395473 -0.694856 -0.395473 -4.89342 GPRESSURE: 266 16.2323 1.30381 -0.694856 1.30381 26.7166 -0.395473 -0.694856 -0.395473 -4.89342 ENERGY: 266 1810.3295 615.2858 0.0000 0.0000 -21039.2926 -27918.8554 0.0000 0.0000 0.0000 -46532.5326 0.0000 -46532.5326 -46532.5326 0.0000 12.6852 12.6852 55000000.0000 12.6852 12.6852 PRESSURE: 267 15.2656 1.49469 -0.874811 1.49469 23.6052 -0.408244 -0.874811 -0.408244 -4.86712 GPRESSURE: 267 15.2656 1.49469 -0.874811 1.49469 23.6052 -0.408244 -0.874811 -0.408244 -4.86712 ENERGY: 267 1839.9333 614.9195 0.0000 0.0000 -21144.2552 -28027.1172 0.0000 0.0000 0.0000 -46716.5195 0.0000 -46716.5195 -46716.5195 0.0000 11.3346 11.3346 55000000.0000 11.3346 11.3346 PRESSURE: 268 17.5294 1.83997 -1.5725 1.83997 20.2632 -0.452159 -1.5725 -0.452159 -2.80272 GPRESSURE: 268 17.5294 1.83997 -1.5725 1.83997 20.2632 -0.452159 -1.5725 -0.452159 -2.80272 ENERGY: 268 1913.6867 631.7231 0.0000 0.0000 -21394.7882 -27718.9273 0.0000 0.0000 0.0000 -46568.3057 0.0000 -46568.3057 -46568.3057 0.0000 11.6633 11.6633 55000000.0000 11.6633 11.6633 BRACKET: 0.00884531 183.987 -95768.4 -32925 89805.1 PRESSURE: 269 15.3526 1.58788 -0.99495 1.58788 22.2616 -0.422447 -0.99495 -0.422447 -4.57022 GPRESSURE: 269 15.3526 1.58788 -0.99495 1.58788 22.2616 -0.422447 -0.99495 -0.422447 -4.57022 ENERGY: 269 1858.8904 617.3088 0.0000 0.0000 -21210.2402 -28011.4036 0.0000 0.0000 0.0000 -46745.4446 0.0000 -46745.4446 -46745.4446 0.0000 11.0147 11.0147 55000000.0000 11.0147 11.0147 BRACKET: 0.00589687 177.139 -32925 -1570.07 89805.1 PRESSURE: 270 15.4406 1.6117 -1.03232 1.6117 21.9701 -0.426424 -1.03232 -0.426424 -4.46196 GPRESSURE: 270 15.4406 1.6117 -1.03232 1.6117 21.9701 -0.426424 -1.03232 -0.426424 -4.46196 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270 1863.9268 618.2103 0.0000 0.0000 -21227.5823 -27998.9518 0.0000 0.0000 0.0000 -46744.3970 0.0000 -46744.3970 -46744.3970 0.0000 10.9829 10.9829 55000000.0000 10.9829 10.9829 BRACKET: 0.00209452 28.925 -32925 -1570.07 6551.69 PRESSURE: 271 15.3676 1.59248 -1.00195 1.59248 22.2036 -0.423213 -1.00195 -0.423213 -4.55031 GPRESSURE: 271 15.3676 1.59248 -1.00195 1.59248 22.2036 -0.423213 -1.00195 -0.423213 -4.55031 ENERGY: 271 1859.8590 617.4742 0.0000 0.0000 -21213.5816 -28009.2606 0.0000 0.0000 0.0000 -46745.5091 0.0000 -46745.5091 -46745.5091 0.0000 11.0070 11.0070 55000000.0000 11.0070 11.0070 BRACKET: 0.000422484 1.1121 -1570.07 -5.89858 6551.69 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 11.3101 PRESSURE: 272 12.507 1.43584 -1.14672 1.43584 19.2168 -0.473236 -1.14672 -0.473236 -5.81729 GPRESSURE: 272 12.507 1.43584 -1.14672 1.43584 19.2168 -0.473236 -1.14672 -0.473236 -5.81729 ENERGY: 272 1877.0052 613.0299 0.0000 0.0000 -21314.2109 -28330.4667 0.0000 0.0000 0.0000 -47154.6425 0.0000 -47154.6425 -47154.6425 0.0000 8.6355 8.6355 55000000.0000 8.6355 8.6355 PRESSURE: 273 10.5162 1.35728 -1.20155 1.35728 16.7087 -0.473963 -1.20155 -0.473963 -6.53967 GPRESSURE: 273 10.5162 1.35728 -1.20155 1.35728 16.7087 -0.473963 -1.20155 -0.473963 -6.53967 ENERGY: 273 1896.6184 611.7725 0.0000 0.0000 -21421.9971 -28538.2224 0.0000 0.0000 0.0000 -47451.8286 0.0000 -47451.8286 -47451.8286 0.0000 6.8951 6.8951 55000000.0000 6.8951 6.8951 PRESSURE: 274 8.37275 1.2764 -1.37396 1.2764 13.029 -0.355921 -1.37396 -0.355921 -6.62829 GPRESSURE: 274 8.37275 1.2764 -1.37396 1.2764 13.029 -0.355921 -1.37396 -0.355921 -6.62829 ENERGY: 274 1943.1868 618.3816 0.0000 0.0000 -21657.6334 -28688.2370 0.0000 0.0000 0.0000 -47784.3019 0.0000 -47784.3019 -47784.3019 0.0000 4.9245 4.9245 55000000.0000 4.9245 4.9245 PRESSURE: 275 11.4118 -0.177329 -6.29118 -0.177329 14.1165 7.71966 -6.29118 7.71966 17.4165 GPRESSURE: 275 11.4118 -0.177329 -6.29118 -0.177329 14.1165 7.71966 -6.29118 7.71966 17.4165 ENERGY: 275 2065.3735 664.5234 0.0000 0.0000 -22207.3272 -26498.9776 0.0000 0.0000 0.0000 -45976.4080 0.0000 -45976.4080 -45976.4080 0.0000 14.3150 14.3150 55000000.0000 14.3150 14.3150 BRACKET: 0.0254948 1807.89 -59035.6 -18564.6 484539 PRESSURE: 276 8.20255 1.26254 -1.44247 1.26254 12.5122 -0.292977 -1.44247 -0.292977 -6.37823 GPRESSURE: 276 8.20255 1.26254 -1.44247 1.26254 12.5122 -0.292977 -1.44247 -0.292977 -6.37823 ENERGY: 276 1953.6682 620.9469 0.0000 0.0000 -21707.8601 -28674.5849 0.0000 0.0000 0.0000 -47807.8298 0.0000 -47807.8298 -47807.8298 0.0000 4.7788 4.7788 55000000.0000 4.7788 4.7788 BRACKET: 0.0169966 1831.42 -18564.6 -8909.52 484539 PRESSURE: 277 8.12254 1.24829 -1.52175 1.24829 12.1153 -0.211469 -1.52175 -0.211469 -6.03838 GPRESSURE: 277 8.12254 1.24829 -1.52175 1.24829 12.1153 -0.211469 -1.52175 -0.211469 -6.03838 ENERGY: 277 1963.4328 623.5861 0.0000 0.0000 -21753.9421 -28647.0520 0.0000 0.0000 0.0000 -47813.9752 0.0000 -47813.9752 -47813.9752 0.0000 4.7331 4.7331 55000000.0000 4.7331 4.7331 BRACKET: 0.0152969 1837.57 -8909.52 1136.54 484539 PRESSURE: 278 8.12792 1.24999 -1.51204 1.24999 12.1557 -0.221915 -1.51204 -0.221915 -6.08207 GPRESSURE: 278 8.12792 1.24999 -1.51204 1.24999 12.1557 -0.221915 -1.51204 -0.221915 -6.08207 ENERGY: 278 1962.3408 623.2785 0.0000 0.0000 -21748.8202 -28650.8654 0.0000 0.0000 0.0000 -47814.0663 0.0000 -47814.0663 -47814.0663 0.0000 4.7339 4.7339 55000000.0000 4.7339 4.7339 BRACKET: 0.00152969 6.23649 -8909.52 -52.0803 1136.54 PRESSURE: 279 8.12735 1.24982 -1.513 1.24982 12.1516 -0.220888 -1.513 -0.220888 -6.07777 GPRESSURE: 279 8.12735 1.24982 -1.513 1.24982 12.1516 -0.220888 -1.513 -0.220888 -6.07777 ENERGY: 279 1962.4498 623.3091 0.0000 0.0000 -21749.3320 -28650.4931 0.0000 0.0000 0.0000 -47814.0662 0.0000 -47814.0662 -47814.0662 0.0000 4.7337 4.7337 55000000.0000 4.7337 4.7337 BRACKET: 0.00137789 6.23649 -8909.52 -52.0803 65.7854 PRESSURE: 280 8.12767 1.24991 -1.51246 1.24991 12.1539 -0.221462 -1.51246 -0.221462 -6.08017 GPRESSURE: 280 8.12767 1.24991 -1.51246 1.24991 12.1539 -0.221462 -1.51246 -0.221462 -6.08017 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280 1962.3890 623.2920 0.0000 0.0000 -21749.0464 -28650.7011 0.0000 0.0000 0.0000 -47814.0665 0.0000 -47814.0665 -47814.0665 0.0000 4.7338 4.7338 55000000.0000 4.7338 4.7338 BRACKET: 1.68663e-05 0.000309463 -52.0803 -0.0109314 65.7854 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.26434 PRESSURE: 281 6.44765 1.22422 -1.18212 1.22422 10.3447 -0.249045 -1.18212 -0.249045 -7.22013 GPRESSURE: 281 6.44765 1.22422 -1.18212 1.22422 10.3447 -0.249045 -1.18212 -0.249045 -7.22013 ENERGY: 281 1975.7538 620.1053 0.0000 0.0000 -21878.4955 -28840.7939 0.0000 0.0000 0.0000 -48123.4303 0.0000 -48123.4303 -48123.4303 0.0000 3.1907 3.1907 55000000.0000 3.1907 3.1907 PRESSURE: 282 5.20964 1.19696 -0.941697 1.19696 8.77068 -0.260311 -0.941697 -0.260311 -8.09233 GPRESSURE: 282 5.20964 1.19696 -0.941697 1.19696 8.77068 -0.260311 -0.941697 -0.260311 -8.09233 ENERGY: 282 1990.9063 619.3550 0.0000 0.0000 -22010.4437 -28976.2255 0.0000 0.0000 0.0000 -48376.4078 0.0000 -48376.4078 -48376.4078 0.0000 1.9627 1.9627 55000000.0000 1.9627 1.9627 PRESSURE: 283 3.84918 1.17021 -0.610648 1.17021 6.32147 -0.254412 -0.610648 -0.254412 -9.16251 GPRESSURE: 283 3.84918 1.17021 -0.610648 1.17021 6.32147 -0.254412 -0.610648 -0.254412 -9.16251 ENERGY: 283 2026.5518 625.2897 0.0000 0.0000 -22281.4439 -29106.3588 0.0000 0.0000 0.0000 -48735.9612 0.0000 -48735.9612 -48735.9612 0.0000 0.3360 0.3360 55000000.0000 0.3360 0.3360 PRESSURE: 284 5.42473 1.33938 -0.198105 1.33938 4.29898 -0.181921 -0.198105 -0.181921 -8.9537 GPRESSURE: 284 5.42473 1.33938 -0.198105 1.33938 4.29898 -0.181921 -0.198105 -0.181921 -8.9537 ENERGY: 284 2119.0572 667.2561 0.0000 0.0000 -22850.4861 -28833.1313 0.0000 0.0000 0.0000 -48897.3041 0.0000 -48897.3041 -48897.3041 0.0000 0.2567 0.2567 55000000.0000 0.2567 0.2567 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 285 38.0396 3.69432 2.20685 3.69432 16.763 1.24533 2.20685 1.24533 4.60316 GPRESSURE: 285 38.0396 3.69432 2.20685 3.69432 16.763 1.24533 2.20685 1.24533 4.60316 ENERGY: 285 2387.7838 872.9872 0.0000 0.0000 -24087.9504 -24799.6682 0.0000 0.0000 0.0000 -45626.8476 0.0000 -45626.8476 -45626.8476 0.0000 19.8019 19.8019 55000000.0000 19.8019 19.8019 BRACKET: 0.0494994 3270.46 -32419.9 14482.7 243344 PRESSURE: 286 4.31323 1.25 -0.30616 1.25 4.47994 -0.209826 -0.30616 -0.209826 -9.33998 GPRESSURE: 286 4.31323 1.25 -0.30616 1.25 4.47994 -0.209826 -0.30616 -0.209826 -9.33998 ENERGY: 286 2088.4991 650.5059 0.0000 0.0000 -22676.9740 -28992.6519 0.0000 0.0000 0.0000 -48930.6210 0.0000 -48930.6210 -48930.6210 0.0000 -0.1823 -0.1823 55000000.0000 -0.1823 -0.1823 BRACKET: 0.0164998 194.66 -32419.9 -688.918 14482.7 PRESSURE: 287 4.39802 1.25727 -0.29514 1.25727 4.44473 -0.207233 -0.29514 -0.207233 -9.31413 GPRESSURE: 287 4.39802 1.25727 -0.29514 1.25727 4.44473 -0.207233 -0.29514 -0.207233 -9.31413 ENERGY: 287 2091.4424 652.0187 0.0000 0.0000 -22694.1878 -28979.8770 0.0000 0.0000 0.0000 -48930.6037 0.0000 -48930.6037 -48930.6037 0.0000 -0.1571 -0.1571 55000000.0000 -0.1571 -0.1571 BRACKET: 0.0120675 194.66 -32419.9 -688.918 761.09 PRESSURE: 288 4.35289 1.25342 -0.300907 1.25342 4.46274 -0.208601 -0.300907 -0.208601 -9.32802 GPRESSURE: 288 4.35289 1.25342 -0.300907 1.25342 4.46274 -0.208601 -0.300907 -0.208601 -9.32802 ENERGY: 288 2089.8964 651.2212 0.0000 0.0000 -22685.1605 -28986.6589 0.0000 0.0000 0.0000 -48930.7018 0.0000 -48930.7018 -48930.7018 0.0000 -0.1708 -0.1708 55000000.0000 -0.1708 -0.1708 BRACKET: 0.000492478 0.0980898 -688.918 -0.572506 761.09 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.34632 PRESSURE: 289 3.01576 1.24472 -0.311687 1.24472 3.08374 -0.282296 -0.311687 -0.282296 -9.91147 GPRESSURE: 289 3.01576 1.24472 -0.311687 1.24472 3.08374 -0.282296 -0.311687 -0.282296 -9.91147 ENERGY: 289 2100.3001 646.9662 0.0000 0.0000 -22822.3435 -29118.2205 0.0000 0.0000 0.0000 -49193.2977 0.0000 -49193.2977 -49193.2977 0.0000 -1.2707 -1.2707 55000000.0000 -1.2707 -1.2707 PRESSURE: 290 1.95968 1.25905 -0.318837 1.25905 1.95527 -0.322443 -0.318837 -0.322443 -10.3417 GPRESSURE: 290 1.95968 1.25905 -0.318837 1.25905 1.95527 -0.322443 -0.318837 -0.322443 -10.3417 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290 2111.9538 644.1860 0.0000 0.0000 -22961.6843 -29210.1394 0.0000 0.0000 0.0000 -49415.6839 0.0000 -49415.6839 -49415.6839 0.0000 -2.1422 -2.1422 55000000.0000 -2.1422 -2.1422 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 291 0.6435 1.30801 -0.339206 1.30801 0.413886 -0.313734 -0.339206 -0.313734 -10.7329 GPRESSURE: 291 0.6435 1.30801 -0.339206 1.30801 0.413886 -0.313734 -0.339206 -0.313734 -10.7329 ENERGY: 291 2139.0019 643.0684 0.0000 0.0000 -23246.8829 -29280.5532 0.0000 0.0000 0.0000 -49745.3660 0.0000 -49745.3660 -49745.3660 0.0000 -3.2252 -3.2252 55000000.0000 -3.2252 -3.2252 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 292 1.3243 1.16634 -0.455964 1.16634 0.520397 0.171225 -0.455964 0.171225 -9.29639 GPRESSURE: 292 1.3243 1.16634 -0.455964 1.16634 0.520397 0.171225 -0.455964 0.171225 -9.29639 ENERGY: 292 2208.0017 658.7194 0.0000 0.0000 -23844.0749 -28918.5484 0.0000 0.0000 0.0000 -49895.9022 0.0000 -49895.9022 -49895.9022 0.0000 -2.4839 -2.4839 55000000.0000 -2.4839 -2.4839 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 293 31.6016 -27.1554 -6.73969 -27.1554 85.6653 24.1634 -6.73969 24.1634 17.4616 GPRESSURE: 293 31.6016 -27.1554 -6.73969 -27.1554 85.6653 24.1634 -6.73969 24.1634 17.4616 ENERGY: 293 2405.4396 762.4262 0.0000 0.0000 -25157.2514 -19455.2623 0.0000 0.0000 0.0000 -41444.6478 0.0000 -41444.6478 -41444.6478 0.0000 44.9095 44.9095 55000000.0000 44.9095 44.9095 BRACKET: 0.0463498 8451.25 -32703.7 17330.4 1.32513e+06 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 294 0.583167 1.28537 -0.401988 1.28537 -0.0551107 -0.0810052 -0.401988 -0.0810052 -10.1358 GPRESSURE: 294 0.583167 1.28537 -0.401988 1.28537 -0.0551107 -0.0810052 -0.401988 -0.0810052 -10.1358 ENERGY: 294 2183.7604 651.1045 0.0000 0.0000 -23648.9608 -29118.9015 0.0000 0.0000 0.0000 -49932.9974 0.0000 -49932.9974 -49932.9974 0.0000 -3.2026 -3.2026 55000000.0000 -3.2026 -3.2026 BRACKET: 0.0154499 187.631 -32703.7 -1627.26 17330.4 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 295 0.633311 1.27804 -0.406479 1.27804 -0.0240842 -0.0611251 -0.406479 -0.0611251 -10.0701 GPRESSURE: 295 0.633311 1.27804 -0.406479 1.27804 -0.0240842 -0.0611251 -0.406479 -0.0611251 -10.0701 ENERGY: 295 2186.0932 651.7554 0.0000 0.0000 -23668.3008 -29102.9261 0.0000 0.0000 0.0000 -49933.3783 0.0000 -49933.3783 -49933.3783 0.0000 -3.1536 -3.1536 55000000.0000 -3.1536 -3.1536 BRACKET: 0.00494487 37.4761 -1627.26 92.3078 17330.4 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 296 0.628064 1.27881 -0.406021 1.27881 -0.0274321 -0.0631586 -0.406021 -0.0631586 -10.0768 GPRESSURE: 296 0.628064 1.27881 -0.406021 1.27881 -0.0274321 -0.0631586 -0.406021 -0.0631586 -10.0768 ENERGY: 296 2185.8590 651.6892 0.0000 0.0000 -23666.3651 -29104.5617 0.0000 0.0000 0.0000 -49933.3785 0.0000 -49933.3785 -49933.3785 0.0000 -3.1587 -3.1587 55000000.0000 -3.1587 -3.1587 BRACKET: 0.000494487 0.38113 -1627.26 -81.1389 92.3078 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 297 0.630513 1.27845 -0.406235 1.27845 -0.0258723 -0.0622083 -0.406235 -0.0622083 -10.0737 GPRESSURE: 297 0.630513 1.27845 -0.406235 1.27845 -0.0258723 -0.0622083 -0.406235 -0.0622083 -10.0737 ENERGY: 297 2185.9686 651.7201 0.0000 0.0000 -23667.2708 -29103.7973 0.0000 0.0000 0.0000 -49933.3795 0.0000 -49933.3795 -49933.3795 0.0000 -3.1563 -3.1563 55000000.0000 -3.1563 -3.1563 BRACKET: 4.94487e-05 0.00121383 -81.1389 -0.0159051 92.3078 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.1289 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 298 -0.68162 1.29242 -0.518744 1.29242 -0.955848 0.00659839 -0.518744 0.00659839 -10.5099 GPRESSURE: 298 -0.68162 1.29242 -0.518744 1.29242 -0.955848 0.00659839 -0.518744 0.00659839 -10.5099 ENERGY: 298 2192.7935 644.9835 0.0000 0.0000 -23808.5418 -29212.0244 0.0000 0.0000 0.0000 -50182.7892 0.0000 -50182.7892 -50182.7892 0.0000 -4.0491 -4.0491 55000000.0000 -4.0491 -4.0491 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 299 -1.60289 1.24134 -0.624739 1.24134 -1.56221 0.124966 -0.624739 0.124966 -10.7694 GPRESSURE: 299 -1.60289 1.24134 -0.624739 1.24134 -1.56221 0.124966 -0.624739 0.124966 -10.7694 ENERGY: 299 2201.2673 640.6966 0.0000 0.0000 -23952.8566 -29267.2654 0.0000 0.0000 0.0000 -50378.1581 0.0000 -50378.1581 -50378.1581 0.0000 -4.6448 -4.6448 55000000.0000 -4.6448 -4.6448 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 300 -2.3012 0.692657 -0.898182 0.692657 -1.23645 0.700549 -0.898182 0.700549 -10.6961 GPRESSURE: 300 -2.3012 0.692657 -0.898182 0.692657 -1.23645 0.700549 -0.898182 0.700549 -10.6961 Info: Initial time: 1 CPUs 0.0370227 s/step 0.00428504 days/ns 8716 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300 2223.1562 639.4992 0.0000 0.0000 -24251.0310 -29180.4230 0.0000 0.0000 0.0000 -50568.7986 0.0000 -50568.7986 -50568.7986 0.0000 -4.7446 -4.7446 55000000.0000 -4.7446 -4.7446 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 301 5.24166 -13.3775 -4.71128 -13.3775 34.2756 11.3627 -4.71128 11.3627 -5.69589 GPRESSURE: 301 5.24166 -13.3775 -4.71128 -13.3775 34.2756 11.3627 -4.71128 11.3627 -5.69589 ENERGY: 301 2286.6891 666.8264 0.0000 0.0000 -24889.1674 -25883.1584 0.0000 0.0000 0.0000 -47818.8103 0.0000 -47818.8103 -47818.8103 0.0000 11.2738 11.2738 55000000.0000 11.2738 11.2738 BRACKET: 0.0203854 2749.99 -49140.1 -1480.56 733144 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 302 -2.23388 0.43742 -0.984459 0.43742 -0.749572 0.924326 -0.984459 0.924326 -10.5676 GPRESSURE: 302 -2.23388 0.43742 -0.984459 0.43742 -0.749572 0.924326 -0.984459 0.924326 -10.5676 ENERGY: 302 2228.3242 640.4440 0.0000 0.0000 -24312.2567 -29117.2198 0.0000 0.0000 0.0000 -50560.7083 0.0000 -50560.7083 -50560.7083 0.0000 -4.5170 -4.5170 55000000.0000 -4.5170 -4.5170 BRACKET: 0.00815417 190.641 -49140.1 -1480.56 13929.9 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 303 -2.29803 0.670437 -0.906029 0.670437 -1.19678 0.720488 -0.906029 0.720488 -10.6852 GPRESSURE: 303 -2.29803 0.670437 -0.906029 0.670437 -1.19678 0.720488 -0.906029 0.720488 -10.6852 ENERGY: 303 2223.6611 639.5759 0.0000 0.0000 -24257.1291 -29175.0129 0.0000 0.0000 0.0000 -50568.9050 0.0000 -50568.9050 -50568.9050 0.0000 -4.7267 -4.7267 55000000.0000 -4.7267 -4.7267 BRACKET: 0.00135903 8.1967 -1480.56 -80.2534 13929.9 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 304 -2.29451 0.649853 -0.913229 0.649853 -1.15946 0.738864 -0.913229 0.738864 -10.675 GPRESSURE: 304 -2.29451 0.649853 -0.913229 0.649853 -1.15946 0.738864 -0.913229 0.738864 -10.675 ENERGY: 304 2224.1178 639.6483 0.0000 0.0000 -24262.6220 -29169.9806 0.0000 0.0000 0.0000 -50568.8365 0.0000 -50568.8365 -50568.8365 0.0000 -4.7097 -4.7097 55000000.0000 -4.7097 -4.7097 BRACKET: 0.000258215 0.106375 -1480.56 -80.2534 1204.69 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 305 -2.2977 0.668404 -0.906743 0.668404 -1.19312 0.722308 -0.906743 0.722308 -10.6842 GPRESSURE: 305 -2.2977 0.668404 -0.906743 0.668404 -1.19312 0.722308 -0.906743 0.722308 -10.6842 ENERGY: 305 2223.7067 639.5830 0.0000 0.0000 -24257.6782 -29174.5167 0.0000 0.0000 0.0000 -50568.9052 0.0000 -50568.9052 -50568.9052 0.0000 -4.7250 -4.7250 55000000.0000 -4.7250 -4.7250 BRACKET: 0.000122312 0.0687281 -80.2534 47.1779 1204.69 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 306 -2.29782 0.669157 -0.906479 0.669157 -1.19447 0.721634 -0.906479 0.721634 -10.6846 GPRESSURE: 306 -2.29782 0.669157 -0.906479 0.669157 -1.19447 0.721634 -0.906479 0.721634 -10.6846 ENERGY: 306 2223.6898 639.5804 0.0000 0.0000 -24257.4750 -29174.7005 0.0000 0.0000 0.0000 -50568.9053 0.0000 -50568.9053 -50568.9053 0.0000 -4.7256 -4.7256 55000000.0000 -4.7256 -4.7256 BRACKET: 1.22312e-05 0.000309261 -80.2534 -0.013003 47.1779 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 15.3667 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 307 -3.43911 1.29188 -0.726411 1.29188 -3.19756 0.542795 -0.726411 0.542795 -11.1233 GPRESSURE: 307 -3.43911 1.29188 -0.726411 1.29188 -3.19756 0.542795 -0.726411 0.542795 -11.1233 ENERGY: 307 2231.4684 636.5375 0.0000 0.0000 -24423.3794 -29341.7880 0.0000 0.0000 0.0000 -50897.1615 0.0000 -50897.1615 -50897.1615 0.0000 -5.9200 -5.9200 55000000.0000 -5.9200 -5.9200 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 308 -3.8224 1.41711 -0.650401 1.41711 -3.63776 0.805003 -0.650401 0.805003 -11.1178 GPRESSURE: 308 -3.8224 1.41711 -0.650401 1.41711 -3.63776 0.805003 -0.650401 0.805003 -11.1178 ENERGY: 308 2242.5380 638.3206 0.0000 0.0000 -24596.1656 -29338.0433 0.0000 0.0000 0.0000 -51053.3502 0.0000 -51053.3502 -51053.3502 0.0000 -6.1926 -6.1926 55000000.0000 -6.1926 -6.1926 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 309 -2.60091 1.05004 -0.364709 1.05004 0.36488 2.66639 -0.364709 2.66639 -9.79179 GPRESSURE: 309 -2.60091 1.05004 -0.364709 1.05004 0.36488 2.66639 -0.364709 2.66639 -9.79179 ENERGY: 309 2274.5502 656.4211 0.0000 0.0000 -24958.6015 -28826.6719 0.0000 0.0000 0.0000 -50854.3020 0.0000 -50854.3020 -50854.3020 0.0000 -4.0093 -4.0093 55000000.0000 -4.0093 -4.0093 BRACKET: 0.00877927 199.048 -79225.1 -27959.4 109164 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 310 -3.78899 1.39652 -0.619883 1.39652 -3.39069 1.06157 -0.619883 1.06157 -10.9699 GPRESSURE: 310 -3.78899 1.39652 -0.619883 1.39652 -3.39069 1.06157 -0.619883 1.06157 -10.9699 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310 2248.6099 640.7088 0.0000 0.0000 -24676.1232 -29287.5336 0.0000 0.0000 0.0000 -51074.3381 0.0000 -51074.3381 -51074.3381 0.0000 -6.0499 -6.0499 55000000.0000 -6.0499 -6.0499 BRACKET: 0.00585285 220.036 -27959.4 -3426.59 109164 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 311 -3.74761 1.38073 -0.607915 1.38073 -3.23325 1.17128 -0.607915 1.17128 -10.8984 GPRESSURE: 311 -3.74761 1.38073 -0.607915 1.38073 -3.23325 1.17128 -0.607915 1.17128 -10.8984 ENERGY: 311 2250.8487 641.7560 0.0000 0.0000 -24703.8343 -29262.6216 0.0000 0.0000 0.0000 -51073.8512 0.0000 -51073.8512 -51073.8512 0.0000 -5.9598 -5.9598 55000000.0000 -5.9598 -5.9598 BRACKET: 0.00177362 20.9879 -27959.4 -3426.59 5639.02 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 312 -3.77508 1.39103 -0.615467 1.39103 -3.33544 1.10199 -0.615467 1.10199 -10.944 GPRESSURE: 312 -3.77508 1.39103 -0.615467 1.39103 -3.33544 1.10199 -0.615467 1.10199 -10.944 ENERGY: 312 2249.4529 641.0937 0.0000 0.0000 -24686.6566 -29278.5262 0.0000 0.0000 0.0000 -51074.6363 0.0000 -51074.6363 -51074.6363 0.0000 -6.0182 -6.0182 55000000.0000 -6.0182 -6.0182 BRACKET: 0.000453248 0.785013 -3426.59 -20.676 5639.02 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 313 -3.7726 1.39008 -0.614733 1.39008 -3.32591 1.10872 -0.614733 1.10872 -10.9396 GPRESSURE: 313 -3.7726 1.39008 -0.614733 1.39008 -3.32591 1.10872 -0.614733 1.10872 -10.9396 ENERGY: 313 2249.5911 641.1579 0.0000 0.0000 -24688.3721 -29277.0059 0.0000 0.0000 0.0000 -51074.6290 0.0000 -51074.6290 -51074.6290 0.0000 -6.0127 -6.0127 55000000.0000 -6.0127 -6.0127 BRACKET: 0.000200609 0.298169 -3426.59 -20.676 538.474 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 314 -3.77483 1.39094 -0.615394 1.39094 -3.33449 1.10266 -0.615394 1.10266 -10.9435 GPRESSURE: 314 -3.77483 1.39094 -0.615394 1.39094 -3.33449 1.10266 -0.615394 1.10266 -10.9435 ENERGY: 314 2249.4667 641.1001 0.0000 0.0000 -24686.8281 -29278.3749 0.0000 0.0000 0.0000 -51074.6362 0.0000 -51074.6362 -51074.6362 0.0000 -6.0176 -6.0176 55000000.0000 -6.0176 -6.0176 BRACKET: 0.000175346 0.298169 -3426.59 -20.676 35.1772 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 315 -3.77499 1.39099 -0.61544 1.39099 -3.33509 1.10223 -0.61544 1.10223 -10.9438 GPRESSURE: 315 -3.77499 1.39099 -0.61544 1.39099 -3.33509 1.10223 -0.61544 1.10223 -10.9438 ENERGY: 315 2249.4580 641.0961 0.0000 0.0000 -24686.7201 -29278.4702 0.0000 0.0000 0.0000 -51074.6363 0.0000 -51074.6363 -51074.6363 0.0000 -6.0180 -6.0180 55000000.0000 -6.0180 -6.0180 BRACKET: 2.80709e-06 3.10935e-05 -20.676 -0.000758623 35.1772 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 14.2847 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 316 -4.22325 1.62081 -0.241675 1.62081 -5.44985 0.325866 -0.241675 0.325866 -11.6904 GPRESSURE: 316 -4.22325 1.62081 -0.241675 1.62081 -5.44985 0.325866 -0.241675 0.325866 -11.6904 ENERGY: 316 2255.7913 640.8212 0.0000 0.0000 -24828.1911 -29443.6491 0.0000 0.0000 0.0000 -51375.2277 0.0000 -51375.2277 -51375.2277 0.0000 -7.1212 -7.1212 55000000.0000 -7.1212 -7.1212 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 317 -4.09146 1.76661 0.161637 1.76661 -6.27634 0.263337 0.161637 0.263337 -11.5992 GPRESSURE: 317 -4.09146 1.76661 0.161637 1.76661 -6.27634 0.263337 0.161637 0.263337 -11.5992 ENERGY: 317 2265.3555 644.7457 0.0000 0.0000 -24977.4241 -29441.9373 0.0000 0.0000 0.0000 -51509.2601 0.0000 -51509.2601 -51509.2601 0.0000 -7.3223 -7.3223 55000000.0000 -7.3223 -7.3223 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 318 -1.54344 2.44467 1.82401 2.44467 -5.6927 1.05424 1.82401 1.05424 -9.5415 GPRESSURE: 318 -1.54344 2.44467 1.82401 2.44467 -5.6927 1.05424 1.82401 1.05424 -9.5415 ENERGY: 318 2294.1667 665.2340 0.0000 0.0000 -25297.0287 -29052.7115 0.0000 0.0000 0.0000 -51390.3395 0.0000 -51390.3395 -51390.3395 0.0000 -5.5925 -5.5925 55000000.0000 -5.5925 -5.5925 BRACKET: 0.00907631 134.032 -66613.1 -23849.3 71575.3 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 319 -3.74049 1.87332 0.463472 1.87332 -6.39538 0.36536 0.463472 0.36536 -11.2995 GPRESSURE: 319 -3.74049 1.87332 0.463472 1.87332 -6.39538 0.36536 0.463472 0.36536 -11.2995 ENERGY: 319 2271.9691 648.6832 0.0000 0.0000 -25062.3421 -29389.1525 0.0000 0.0000 0.0000 -51530.8423 0.0000 -51530.8423 -51530.8423 0.0000 -7.1451 -7.1451 55000000.0000 -7.1451 -7.1451 BRACKET: 0.00605088 140.503 -23849.3 -1988.56 71575.3 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 320 -3.6098 1.90843 0.557846 1.90843 -6.39212 0.405652 0.557846 0.405652 -11.1902 GPRESSURE: 320 -3.6098 1.90843 0.557846 1.90843 -6.39212 0.405652 0.557846 0.405652 -11.1902 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320 2273.8830 649.9380 0.0000 0.0000 -25085.1821 -29369.0285 0.0000 0.0000 0.0000 -51530.3896 0.0000 -51530.3896 -51530.3896 0.0000 -7.0640 -7.0640 55000000.0000 -7.0640 -7.0640 BRACKET: 0.00209785 21.5822 -23849.3 -1988.56 4078.79 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 321 -3.69932 1.88452 0.493787 1.88452 -6.39589 0.378014 0.493787 0.378014 -11.2649 GPRESSURE: 321 -3.69932 1.88452 0.493787 1.88452 -6.39589 0.378014 0.493787 0.378014 -11.2649 ENERGY: 321 2272.5918 649.0866 0.0000 0.0000 -25069.8473 -29382.8181 0.0000 0.0000 0.0000 -51530.9870 0.0000 -51530.9870 -51530.9870 0.0000 -7.1200 -7.1200 55000000.0000 -7.1200 -7.1200 BRACKET: 0.000439226 0.597439 -1988.56 -9.39013 4078.79 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 10.3993 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 322 -4.79066 1.59753 0.175908 1.59753 -7.4855 0.105364 0.175908 0.105364 -12.0702 GPRESSURE: 322 -4.79066 1.59753 0.175908 1.59753 -7.4855 0.105364 0.175908 0.105364 -12.0702 ENERGY: 322 2275.5594 645.7869 0.0000 0.0000 -25181.4058 -29543.3493 0.0000 0.0000 0.0000 -51803.4088 0.0000 -51803.4088 -51803.4088 0.0000 -8.1154 -8.1154 55000000.0000 -8.1154 -8.1154 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 323 -5.27128 1.45185 0.189176 1.45185 -8.15182 0.0402108 0.189176 0.0402108 -12.3486 GPRESSURE: 323 -5.27128 1.45185 0.189176 1.45185 -8.15182 0.0402108 0.189176 0.0402108 -12.3486 ENERGY: 323 2280.7076 645.0737 0.0000 0.0000 -25298.7948 -29608.8314 0.0000 0.0000 0.0000 -51981.8450 0.0000 -51981.8450 -51981.8450 0.0000 -8.5906 -8.5906 55000000.0000 -8.5906 -8.5906 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 324 -5.0581 1.21045 0.52844 1.21045 -8.44278 0.0897613 0.52844 0.0897613 -12.1158 GPRESSURE: 324 -5.0581 1.21045 0.52844 1.21045 -8.44278 0.0897613 0.52844 0.0897613 -12.1158 ENERGY: 324 2297.5289 651.4735 0.0000 0.0000 -25548.5114 -29564.5867 0.0000 0.0000 0.0000 -52164.0957 0.0000 -52164.0957 -52164.0957 0.0000 -8.5389 -8.5389 55000000.0000 -8.5389 -8.5389 PRESSURE: 325 0.240654 0.250455 2.14579 0.250455 -4.49494 0.169754 2.14579 0.169754 -8.90156 GPRESSURE: 325 0.240654 0.250455 2.14579 0.250455 -4.49494 0.169754 2.14579 0.169754 -8.90156 ENERGY: 325 2357.1559 695.9166 0.0000 0.0000 -26095.5888 -28770.8442 0.0000 0.0000 0.0000 -51813.3604 0.0000 -51813.3604 -51813.3604 0.0000 -4.3853 -4.3853 55000000.0000 -4.3853 -4.3853 BRACKET: 0.0199385 350.735 -43764.1 -11616.6 74685.3 PRESSURE: 326 -4.7073 1.11987 0.68275 1.11987 -8.25995 0.11836 0.68275 0.11836 -11.8747 GPRESSURE: 326 -4.7073 1.11987 0.68275 1.11987 -8.25995 0.11836 0.68275 0.11836 -11.8747 ENERGY: 326 2304.4028 655.5261 0.0000 0.0000 -25628.3477 -29509.2245 0.0000 0.0000 0.0000 -52177.6432 0.0000 -52177.6432 -52177.6432 0.0000 -8.2807 -8.2807 55000000.0000 -8.2807 -8.2807 BRACKET: 0.0132924 364.283 -11616.6 -1634.34 74685.3 PRESSURE: 327 -4.45181 1.06329 0.778519 1.06329 -8.10184 0.134262 0.778519 0.134262 -11.7062 GPRESSURE: 327 -4.45181 1.06329 0.778519 1.06329 -8.10184 0.134262 0.778519 0.134262 -11.7062 ENERGY: 327 2308.5616 658.1971 0.0000 0.0000 -25673.2433 -29469.7571 0.0000 0.0000 0.0000 -52176.2416 0.0000 -52176.2416 -52176.2416 0.0000 -8.0866 -8.0866 55000000.0000 -8.0866 -8.0866 BRACKET: 0.00315767 13.5475 -11616.6 -1634.34 4160.84 PRESSURE: 328 -4.63935 1.1043 0.709162 1.1043 -8.21931 0.122897 0.709162 0.122897 -11.8295 GPRESSURE: 328 -4.63935 1.1043 0.709162 1.1043 -8.21931 0.122897 0.709162 0.122897 -11.8295 ENERGY: 328 2305.5580 656.2535 0.0000 0.0000 -25641.0451 -29498.6730 0.0000 0.0000 0.0000 -52177.9067 0.0000 -52177.9067 -52177.9067 0.0000 -8.2294 -8.2294 55000000.0000 -8.2294 -8.2294 BRACKET: 0.00112608 1.6651 -1634.34 -11.8341 4160.84 PRESSURE: 329 -4.62163 1.10031 0.715912 1.10031 -8.20853 0.12404 0.715912 0.12404 -11.8177 GPRESSURE: 329 -4.62163 1.10031 0.715912 1.10031 -8.20853 0.12404 0.715912 0.12404 -11.8177 ENERGY: 329 2305.8526 656.4408 0.0000 0.0000 -25644.2546 -29495.9299 0.0000 0.0000 0.0000 -52177.8911 0.0000 -52177.8911 -52177.8911 0.0000 -8.2160 -8.2160 55000000.0000 -8.2160 -8.2160 BRACKET: 0.000400269 0.263517 -1634.34 -11.8341 400.19 PRESSURE: 330 -4.63759 1.1039 0.709835 1.1039 -8.21825 0.123011 0.709835 0.123011 -11.8283 GPRESSURE: 330 -4.63759 1.1039 0.709835 1.1039 -8.21825 0.123011 0.709835 0.123011 -11.8283 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330 2305.5874 656.2721 0.0000 0.0000 -25641.3660 -29498.4002 0.0000 0.0000 0.0000 -52177.9066 0.0000 -52177.9066 -52177.9066 0.0000 -8.2280 -8.2280 55000000.0000 -8.2280 -8.2280 BRACKET: 0.000327688 0.263517 -1634.34 -11.8341 29.3166 PRESSURE: 331 -4.63884 1.10419 0.709356 1.10419 -8.21901 0.12293 0.709356 0.12293 -11.8291 GPRESSURE: 331 -4.63884 1.10419 0.709356 1.10419 -8.21901 0.12293 0.709356 0.12293 -11.8291 ENERGY: 331 2305.5664 656.2588 0.0000 0.0000 -25641.1374 -29498.5946 0.0000 0.0000 0.0000 -52177.9067 0.0000 -52177.9067 -52177.9067 0.0000 -8.2290 -8.2290 55000000.0000 -8.2290 -8.2290 BRACKET: 8.06454e-06 8.42108e-05 -11.8341 -0.000625201 29.3166 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 9.41087 PRESSURE: 332 -5.5101 1.14466 0.596384 1.14466 -9.55256 -0.00679145 0.596384 -0.00679145 -12.4329 GPRESSURE: 332 -5.5101 1.14466 0.596384 1.14466 -9.55256 -0.00679145 0.596384 -0.00679145 -12.4329 ENERGY: 332 2310.0663 653.6871 0.0000 0.0000 -25746.7300 -29662.4189 0.0000 0.0000 0.0000 -52445.3956 0.0000 -52445.3956 -52445.3956 0.0000 -9.1652 -9.1652 55000000.0000 -9.1652 -9.1652 PRESSURE: 333 -6.065 1.16918 0.595541 1.16918 -10.4496 -0.0888862 0.595541 -0.0888862 -12.7473 GPRESSURE: 333 -6.065 1.16918 0.595541 1.16918 -10.4496 -0.0888862 0.595541 -0.0888862 -12.7473 ENERGY: 333 2316.5044 653.8119 0.0000 0.0000 -25856.5733 -29763.7109 0.0000 0.0000 0.0000 -52649.9680 0.0000 -52649.9680 -52649.9680 0.0000 -9.7540 -9.7540 55000000.0000 -9.7540 -9.7540 PRESSURE: 334 -6.20047 1.22437 0.907039 1.22437 -10.9765 -0.226312 0.907039 -0.226312 -12.5367 GPRESSURE: 334 -6.20047 1.22437 0.907039 1.22437 -10.9765 -0.226312 0.907039 -0.226312 -12.5367 ENERGY: 334 2335.1926 662.1851 0.0000 0.0000 -26088.9179 -29783.2610 0.0000 0.0000 0.0000 -52874.8012 0.0000 -52874.8012 -52874.8012 0.0000 -9.9045 -9.9045 55000000.0000 -9.9045 -9.9045 PRESSURE: 335 3.71829 3.82764 5.48239 3.82764 -0.0991641 -1.05129 5.48239 -1.05129 -7.10444 GPRESSURE: 335 3.71829 3.82764 5.48239 3.82764 -0.0991641 -1.05129 5.48239 -1.05129 -7.10444 ENERGY: 335 2395.8107 711.6755 0.0000 0.0000 -26602.1472 -28118.5760 0.0000 0.0000 0.0000 -51613.2371 0.0000 -51613.2371 -51613.2371 0.0000 -1.1618 -1.1618 55000000.0000 -1.1618 -1.1618 BRACKET: 0.0192769 1261.56 -54481.1 -12951.9 325869 PRESSURE: 336 -6.03793 1.25168 1.03664 1.25168 -10.8363 -0.263947 1.03664 -0.263947 -12.347 GPRESSURE: 336 -6.03793 1.25168 1.03664 1.25168 -10.8363 -0.263947 1.03664 -0.263947 -12.347 ENERGY: 336 2339.8598 665.1641 0.0000 0.0000 -26137.3935 -29752.0189 0.0000 0.0000 0.0000 -52884.3885 0.0000 -52884.3885 -52884.3885 0.0000 -9.7404 -9.7404 55000000.0000 -9.7404 -9.7404 BRACKET: 0.0128513 1271.15 -12951.9 -1685.13 325869 PRESSURE: 337 -5.81898 1.28875 1.18178 1.28875 -10.6164 -0.303384 1.18178 -0.303384 -12.1271 GPRESSURE: 337 -5.81898 1.28875 1.18178 1.28875 -10.6164 -0.303384 1.18178 -0.303384 -12.1271 ENERGY: 337 2344.3253 668.2181 0.0000 0.0000 -26181.5884 -29710.6315 0.0000 0.0000 0.0000 -52879.6765 0.0000 -52879.6765 -52879.6765 0.0000 -9.5208 -9.5208 55000000.0000 -9.5208 -9.5208 BRACKET: 0.00244174 9.58727 -12951.9 -1685.13 10138.3 PRESSURE: 338 -6.01053 1.25624 1.05608 1.25624 -10.81 -0.269363 1.05608 -0.269363 -12.3179 GPRESSURE: 338 -6.01053 1.25624 1.05608 1.25624 -10.81 -0.269363 1.05608 -0.269363 -12.3179 ENERGY: 338 2340.4974 665.5889 0.0000 0.0000 -26143.8260 -29746.7975 0.0000 0.0000 0.0000 -52884.5372 0.0000 -52884.5372 -52884.5372 0.0000 -9.7128 -9.7128 55000000.0000 -9.7128 -9.7128 BRACKET: 0.00115662 4.86065 -1685.13 -66.2316 10138.3 PRESSURE: 339 -5.9938 1.25904 1.06767 1.25904 -10.7937 -0.272573 1.06767 -0.272573 -12.3004 GPRESSURE: 339 -5.9938 1.25904 1.06767 1.25904 -10.7937 -0.272573 1.06767 -0.272573 -12.3004 ENERGY: 339 2340.8720 665.8402 0.0000 0.0000 -26147.5847 -29743.6239 0.0000 0.0000 0.0000 -52884.4964 0.0000 -52884.4964 -52884.4964 0.0000 -9.6960 -9.6960 55000000.0000 -9.6960 -9.6960 BRACKET: 0.000267955 0.148668 -1685.13 -66.2316 894.519 PRESSURE: 340 -6.00889 1.25651 1.05723 1.25651 -10.8084 -0.269682 1.05723 -0.269682 -12.3161 GPRESSURE: 340 -6.00889 1.25651 1.05723 1.25651 -10.8084 -0.269682 1.05723 -0.269682 -12.3161 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340 2340.5348 665.6139 0.0000 0.0000 -26144.2017 -29746.4844 0.0000 0.0000 0.0000 -52884.5374 0.0000 -52884.5374 -52884.5374 0.0000 -9.7111 -9.7111 55000000.0000 -9.7111 -9.7111 BRACKET: 9.874e-05 0.0409744 -66.2316 29.2992 894.519 PRESSURE: 341 -6.00939 1.25643 1.05687 1.25643 -10.8089 -0.269584 1.05687 -0.269584 -12.3167 GPRESSURE: 341 -6.00939 1.25643 1.05687 1.25643 -10.8089 -0.269584 1.05687 -0.269584 -12.3167 ENERGY: 341 2340.5234 665.6062 0.0000 0.0000 -26144.0865 -29746.5805 0.0000 0.0000 0.0000 -52884.5374 0.0000 -52884.5374 -52884.5374 0.0000 -9.7116 -9.7116 55000000.0000 -9.7116 -9.7116 BRACKET: 9.874e-06 0.000226773 -66.2316 -0.00639649 29.2992 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.72233 PRESSURE: 342 -6.81643 1.27362 1.02947 1.27362 -11.9336 -0.16438 1.02947 -0.16438 -12.618 GPRESSURE: 342 -6.81643 1.27362 1.02947 1.27362 -11.9336 -0.16438 1.02947 -0.16438 -12.618 ENERGY: 342 2343.1501 663.7155 0.0000 0.0000 -26239.1640 -29883.0251 0.0000 0.0000 0.0000 -53115.3236 0.0000 -53115.3236 -53115.3236 0.0000 -10.4560 -10.4560 55000000.0000 -10.4560 -10.4560 PRESSURE: 343 -7.37234 1.24761 1.00439 1.24761 -12.729 -0.0801351 1.00439 -0.0801351 -12.7128 GPRESSURE: 343 -7.37234 1.24761 1.00439 1.24761 -12.729 -0.0801351 1.00439 -0.0801351 -12.7128 ENERGY: 343 2347.5435 664.4676 0.0000 0.0000 -26336.8882 -29973.4728 0.0000 0.0000 0.0000 -53298.3498 0.0000 -53298.3498 -53298.3498 0.0000 -10.9380 -10.9380 55000000.0000 -10.9380 -10.9380 PRESSURE: 344 -7.67634 1.01773 0.876852 1.01773 -13.3808 0.176262 0.876852 0.176262 -12.2495 GPRESSURE: 344 -7.67634 1.01773 0.876852 1.01773 -13.3808 0.176262 0.876852 0.176262 -12.2495 ENERGY: 344 2361.6215 673.9771 0.0000 0.0000 -26540.4466 -30014.3497 0.0000 0.0000 0.0000 -53519.1977 0.0000 -53519.1977 -53519.1977 0.0000 -11.1022 -11.1022 55000000.0000 -11.1022 -11.1022 PRESSURE: 345 -1.72157 -3.45187 -1.68445 -3.45187 -7.78956 3.42483 -1.68445 3.42483 -7.5734 GPRESSURE: 345 -1.72157 -3.45187 -1.68445 -3.45187 -7.78956 3.42483 -1.68445 3.42483 -7.5734 ENERGY: 345 2410.8833 725.5638 0.0000 0.0000 -26979.2631 -29032.5438 0.0000 0.0000 0.0000 -52875.3598 0.0000 -52875.3598 -52875.3598 0.0000 -5.6948 -5.6948 55000000.0000 -5.6948 -5.6948 BRACKET: 0.0198838 643.838 -48207.4 -16946.6 163316 PRESSURE: 346 -7.54565 0.88664 0.796142 0.88664 -13.3244 0.302443 0.796142 0.302443 -11.9667 GPRESSURE: 346 -7.54565 0.88664 0.796142 0.88664 -13.3244 0.302443 0.796142 0.302443 -11.9667 ENERGY: 346 2366.4096 678.1892 0.0000 0.0000 -26594.8708 -29989.2867 0.0000 0.0000 0.0000 -53539.5587 0.0000 -53539.5587 -53539.5587 0.0000 -10.9456 -10.9456 55000000.0000 -10.9456 -10.9456 BRACKET: 0.0132559 664.199 -16946.6 -6542.35 163316 PRESSURE: 347 -7.39594 0.768566 0.720936 0.768566 -13.2227 0.412422 0.720936 0.412422 -11.7309 GPRESSURE: 347 -7.39594 0.768566 0.720936 0.768566 -13.2227 0.412422 0.720936 0.412422 -11.7309 ENERGY: 347 2369.8982 681.4333 0.0000 0.0000 -26631.9206 -29961.9768 0.0000 0.0000 0.0000 -53542.5659 0.0000 -53542.5659 -53542.5659 0.0000 -10.7832 -10.7832 55000000.0000 -10.7832 -10.7832 BRACKET: 0.0115415 667.206 -6542.35 1491.7 163316 PRESSURE: 348 -7.42732 0.792187 0.736111 0.792187 -13.2454 0.390664 0.736111 0.390664 -11.7767 GPRESSURE: 348 -7.42732 0.792187 0.736111 0.792187 -13.2454 0.390664 0.736111 0.390664 -11.7767 ENERGY: 348 2369.2472 680.8183 0.0000 0.0000 -26625.1516 -29967.6312 0.0000 0.0000 0.0000 -53542.7174 0.0000 -53542.7174 -53542.7174 0.0000 -10.8164 -10.8164 55000000.0000 -10.8164 -10.8164 BRACKET: 0.00115415 3.15865 -6542.35 -44.1945 1491.7 PRESSURE: 349 -7.42427 0.789871 0.734626 0.789871 -13.2432 0.392805 0.734626 0.392805 -11.7721 GPRESSURE: 349 -7.42427 0.789871 0.734626 0.789871 -13.2432 0.392805 0.734626 0.392805 -11.7721 ENERGY: 349 2369.3120 680.8793 0.0000 0.0000 -26625.8280 -29967.0799 0.0000 0.0000 0.0000 -53542.7167 0.0000 -53542.7167 -53542.7167 0.0000 -10.8132 -10.8132 55000000.0000 -10.8132 -10.8132 BRACKET: 0.000965061 3.15865 -6542.35 -44.1945 107.804 PRESSURE: 350 -7.42643 0.791514 0.73568 0.791514 -13.2447 0.391286 0.73568 0.391286 -11.7753 GPRESSURE: 350 -7.42643 0.791514 0.73568 0.791514 -13.2447 0.391286 0.73568 0.391286 -11.7753 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350 2369.2661 680.8360 0.0000 0.0000 -26625.3484 -29967.4712 0.0000 0.0000 0.0000 -53542.7175 0.0000 -53542.7175 -53542.7175 0.0000 -10.8155 -10.8155 55000000.0000 -10.8155 -10.8155 BRACKET: 2.10097e-05 0.000802732 -44.1945 -0.0178586 107.804 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.01407 PRESSURE: 351 -8.26508 0.845552 0.788896 0.845552 -13.8541 0.275337 0.788896 0.275337 -12.1152 GPRESSURE: 351 -8.26508 0.845552 0.788896 0.845552 -13.8541 0.275337 0.788896 0.275337 -12.1152 ENERGY: 351 2370.4226 680.0698 0.0000 0.0000 -26713.4290 -30084.3684 0.0000 0.0000 0.0000 -53747.3050 0.0000 -53747.3050 -53747.3050 0.0000 -11.4115 -11.4115 55000000.0000 -11.4115 -11.4115 PRESSURE: 352 -8.86337 0.876903 0.821611 0.876903 -14.2749 0.22018 0.821611 0.22018 -12.2293 GPRESSURE: 352 -8.86337 0.876903 0.821611 0.876903 -14.2749 0.22018 0.821611 0.22018 -12.2293 ENERGY: 352 2373.0608 681.3003 0.0000 0.0000 -26803.2080 -30162.8284 0.0000 0.0000 0.0000 -53911.6752 0.0000 -53911.6752 -53911.6752 0.0000 -11.7892 -11.7892 55000000.0000 -11.7892 -11.7892 PRESSURE: 353 -9.38561 0.881334 0.875516 0.881334 -14.5503 0.227753 0.875516 0.227753 -11.9306 GPRESSURE: 353 -9.38561 0.881334 0.875516 0.881334 -14.5503 0.227753 0.875516 0.227753 -11.9306 ENERGY: 353 2382.7786 689.7964 0.0000 0.0000 -26988.3887 -30218.2530 0.0000 0.0000 0.0000 -54134.0668 0.0000 -54134.0668 -54134.0668 0.0000 -11.9555 -11.9555 55000000.0000 -11.9555 -11.9555 PRESSURE: 354 -7.77464 0.767628 1.21032 0.767628 -12.6729 0.446705 1.21032 0.446705 -9.46559 GPRESSURE: 354 -7.77464 0.767628 1.21032 0.767628 -12.6729 0.446705 1.21032 0.446705 -9.46559 ENERGY: 354 2419.9670 731.2123 0.0000 0.0000 -27383.5143 -29935.3404 0.0000 0.0000 0.0000 -54167.6755 0.0000 -54167.6755 -54167.6755 0.0000 -9.9710 -9.9710 55000000.0000 -9.9710 -9.9710 PRESSURE: 355 16.1082 0.0412565 7.95266 0.0412565 9.6976 0.731383 7.95266 0.731383 13.943 GPRESSURE: 355 16.1082 0.0412565 7.95266 0.0412565 9.6976 0.731383 7.95266 0.731383 13.943 ENERGY: 355 2565.4686 913.2750 0.0000 0.0000 -28287.0163 -25851.3697 0.0000 0.0000 0.0000 -50659.6424 0.0000 -50659.6424 -50659.6424 0.0000 13.2496 13.2496 55000000.0000 13.2496 13.2496 BRACKET: 0.0387373 3508.03 -24075.3 21191.9 391671 PRESSURE: 356 -8.95077 0.830781 0.996892 0.830781 -13.9426 0.334913 0.996892 0.334913 -10.8837 GPRESSURE: 356 -8.95077 0.830781 0.996892 0.830781 -13.9426 0.334913 0.996892 0.334913 -10.8837 ENERGY: 356 2400.4836 708.7219 0.0000 0.0000 -27203.3013 -30130.1675 0.0000 0.0000 0.0000 -54224.2634 0.0000 -54224.2634 -54224.2634 0.0000 -11.2590 -11.2590 55000000.0000 -11.2590 -11.2590 BRACKET: 0.0129124 90.1966 -24075.3 -747.507 21191.9 PRESSURE: 357 -8.86839 0.824979 1.0125 0.824979 -13.849 0.345509 1.0125 0.345509 -10.7665 GPRESSURE: 357 -8.86839 0.824979 1.0125 0.824979 -13.849 0.345509 1.0125 0.345509 -10.7665 ENERGY: 357 2402.2207 710.6775 0.0000 0.0000 -27221.0078 -30116.0078 0.0000 0.0000 0.0000 -54224.1174 0.0000 -54224.1174 -54224.1174 0.0000 -11.1613 -11.1613 55000000.0000 -11.1613 -11.1613 BRACKET: 0.00773743 90.1966 -24075.3 -747.507 1260.52 PRESSURE: 358 -8.92089 0.828635 1.0026 0.828635 -13.9085 0.338846 1.0026 0.338846 -10.8406 GPRESSURE: 358 -8.92089 0.828635 1.0026 0.828635 -13.9085 0.338846 1.0026 0.338846 -10.8406 ENERGY: 358 2401.1265 709.4442 0.0000 0.0000 -27209.9022 -30125.0124 0.0000 0.0000 0.0000 -54224.3439 0.0000 -54224.3439 -54224.3439 0.0000 -11.2233 -11.2233 55000000.0000 -11.2233 -11.2233 BRACKET: 0.000574999 0.226437 -747.507 -1.73982 1260.52 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.26812 PRESSURE: 359 -9.30953 0.958315 0.944566 0.958315 -14.6332 0.296311 0.944566 0.296311 -10.8997 GPRESSURE: 359 -9.30953 0.958315 0.944566 0.958315 -14.6332 0.296311 0.944566 0.296311 -10.8997 ENERGY: 359 2402.1262 706.5861 0.0000 0.0000 -27312.6686 -30204.7723 0.0000 0.0000 0.0000 -54408.7286 0.0000 -54408.7286 -54408.7286 0.0000 -11.6141 -11.6141 55000000.0000 -11.6141 -11.6141 PRESSURE: 360 -9.51064 1.05943 0.914632 1.05943 -15.1408 0.257038 0.914632 0.257038 -10.8154 GPRESSURE: 360 -9.51064 1.05943 0.914632 1.05943 -15.1408 0.257038 0.914632 0.257038 -10.8154 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360 2404.4274 705.2061 0.0000 0.0000 -27417.7142 -30252.7231 0.0000 0.0000 0.0000 -54560.8038 0.0000 -54560.8038 -54560.8038 0.0000 -11.8223 -11.8223 55000000.0000 -11.8223 -11.8223 PRESSURE: 361 -9.27925 1.20426 0.981172 1.20426 -15.603 0.174259 0.981172 0.174259 -10.0835 GPRESSURE: 361 -9.27925 1.20426 0.981172 1.20426 -15.603 0.174259 0.981172 0.174259 -10.0835 ENERGY: 361 2412.9444 706.8846 0.0000 0.0000 -27635.1469 -30244.9654 0.0000 0.0000 0.0000 -54760.2833 0.0000 -54760.2833 -54760.2833 0.0000 -11.6553 -11.6553 55000000.0000 -11.6553 -11.6553 PRESSURE: 362 -4.36115 1.24146 2.56563 1.24146 -14.2568 0.195436 2.56563 0.195436 -2.93483 GPRESSURE: 362 -4.36115 1.24146 2.56563 1.24146 -14.2568 0.195436 2.56563 0.195436 -2.93483 ENERGY: 362 2445.7158 728.0229 0.0000 0.0000 -28104.0340 -29465.5759 0.0000 0.0000 0.0000 -54395.8713 0.0000 -54395.8713 -54395.8713 0.0000 -7.1842 -7.1842 55000000.0000 -7.1842 -7.1842 BRACKET: 0.0192257 364.412 -42374.9 -18579.6 108260 PRESSURE: 363 -8.89657 1.24265 1.07978 1.24265 -15.5925 0.141149 1.07978 0.141149 -9.49641 GPRESSURE: 363 -8.89657 1.24265 1.07978 1.24265 -15.5925 0.141149 1.07978 0.141149 -9.49641 ENERGY: 363 2417.7533 709.1809 0.0000 0.0000 -27723.9849 -30194.8971 0.0000 0.0000 0.0000 -54791.9478 0.0000 -54791.9478 -54791.9478 0.0000 -11.3285 -11.3285 55000000.0000 -11.3285 -11.3285 BRACKET: 0.0128172 396.077 -18579.6 -5961.74 108260 PRESSURE: 364 -8.68174 1.25485 1.13739 1.25485 -15.5564 0.128491 1.13739 0.128491 -9.18881 GPRESSURE: 364 -8.68174 1.25485 1.13739 1.25485 -15.5564 0.128491 1.13739 0.128491 -9.18881 ENERGY: 364 2419.9398 710.3776 0.0000 0.0000 -27760.5583 -30164.7896 0.0000 0.0000 0.0000 -54795.0305 0.0000 -54795.0305 -54795.0305 0.0000 -11.1423 -11.1423 55000000.0000 -11.1423 -11.1423 BRACKET: 0.0102844 399.159 -5961.74 70.074 108260 PRESSURE: 365 -8.70492 1.25373 1.13109 1.25373 -15.5608 0.129703 1.13109 0.129703 -9.22163 GPRESSURE: 365 -8.70492 1.25373 1.13109 1.25373 -15.5608 0.129703 1.13109 0.129703 -9.22163 ENERGY: 365 2419.7151 710.2511 0.0000 0.0000 -27756.8876 -30168.0837 0.0000 0.0000 0.0000 -54795.0051 0.0000 -54795.0051 -54795.0051 0.0000 -11.1624 -11.1624 55000000.0000 -11.1624 -11.1624 BRACKET: 0.00935879 399.159 -561.658 70.074 108260 PRESSURE: 366 -8.68432 1.25472 1.13668 1.25472 -15.5569 0.128623 1.13668 0.128623 -9.19247 GPRESSURE: 366 -8.68432 1.25472 1.13668 1.25472 -15.5569 0.128623 1.13668 0.128623 -9.19247 ENERGY: 366 2419.9149 710.3636 0.0000 0.0000 -27760.1517 -30165.1575 0.0000 0.0000 0.0000 -54795.0309 0.0000 -54795.0309 -54795.0309 0.0000 -11.1446 -11.1446 55000000.0000 -11.1446 -11.1446 BRACKET: 0.000102844 0.0257335 -561.658 -0.206527 70.074 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.94626 PRESSURE: 367 -9.20169 1.2828 0.949913 1.2828 -16.0729 0.130458 0.949913 0.130458 -9.13863 GPRESSURE: 367 -9.20169 1.2828 0.949913 1.2828 -16.0729 0.130458 0.949913 0.130458 -9.13863 ENERGY: 367 2420.5728 702.8606 0.0000 0.0000 -27866.1174 -30231.1658 0.0000 0.0000 0.0000 -54973.8497 0.0000 -54973.8497 -54973.8497 0.0000 -11.4711 -11.4711 55000000.0000 -11.4711 -11.4711 PRESSURE: 368 -9.50412 1.30805 0.815085 1.30805 -16.4067 0.209018 0.815085 0.209018 -8.72455 GPRESSURE: 368 -9.50412 1.30805 0.815085 1.30805 -16.4067 0.209018 0.815085 0.209018 -8.72455 ENERGY: 368 2423.1452 698.1950 0.0000 0.0000 -27973.8565 -30252.1611 0.0000 0.0000 0.0000 -55104.6775 0.0000 -55104.6775 -55104.6775 0.0000 -11.5451 -11.5451 55000000.0000 -11.5451 -11.5451 PRESSURE: 369 -9.41628 1.32874 0.682501 1.32874 -16.3872 0.967956 0.682501 0.967956 -5.89228 GPRESSURE: 369 -9.41628 1.32874 0.682501 1.32874 -16.3872 0.967956 0.682501 0.967956 -5.89228 ENERGY: 369 2434.0204 697.3493 0.0000 0.0000 -28195.3642 -30085.7118 0.0000 0.0000 0.0000 -55149.7063 0.0000 -55149.7063 -55149.7063 0.0000 -10.5653 -10.5653 55000000.0000 -10.5653 -10.5653 PRESSURE: 370 -4.47898 -1.52306 -4.26347 -1.52306 -1.69017 28.6896 -4.26347 28.6896 54.9225 GPRESSURE: 370 -4.47898 -1.52306 -4.26347 -1.52306 -1.69017 28.6896 -4.26347 28.6896 54.9225 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370 2478.6018 729.4116 0.0000 0.0000 -28668.8738 -24902.8738 0.0000 0.0000 0.0000 -50363.7341 0.0000 -50363.7341 -50363.7341 0.0000 16.2511 16.2511 55000000.0000 16.2511 16.2511 BRACKET: 0.0172995 4785.97 -35751.6 30346.8 1.53563e+06 PRESSURE: 371 -9.57043 1.32972 0.718383 1.32972 -16.5289 0.511087 0.718383 0.511087 -7.47508 GPRESSURE: 371 -9.57043 1.32972 0.718383 1.32972 -16.5289 0.511087 0.718383 0.511087 -7.47508 ENERGY: 371 2428.7817 696.3332 0.0000 0.0000 -28106.2467 -30196.4119 0.0000 0.0000 0.0000 -55177.5438 0.0000 -55177.5438 -55177.5438 0.0000 -11.1915 -11.1915 55000000.0000 -11.1915 -11.1915 BRACKET: 0.00576649 72.8664 -35751.6 -3596.87 30346.8 PRESSURE: 372 -9.56135 1.33044 0.713523 1.33044 -16.5231 0.549424 0.713523 0.549424 -7.33262 GPRESSURE: 372 -9.56135 1.33044 0.713523 1.33044 -16.5231 0.549424 0.713523 0.549424 -7.33262 ENERGY: 372 2429.3194 696.3590 0.0000 0.0000 -28116.3599 -30187.3904 0.0000 0.0000 0.0000 -55178.0719 0.0000 -55178.0719 -55178.0719 0.0000 -11.1390 -11.1390 55000000.0000 -11.1390 -11.1390 BRACKET: 0.00229318 28.3657 -3596.87 -408.861 30346.8 PRESSURE: 373 -9.55281 1.33085 0.709932 1.33085 -16.5171 0.581183 0.709932 0.581183 -7.21629 GPRESSURE: 373 -9.55281 1.33085 0.709932 1.33085 -16.5171 0.581183 0.709932 0.581183 -7.21629 ENERGY: 373 2429.7469 696.3951 0.0000 0.0000 -28124.2101 -30179.8271 0.0000 0.0000 0.0000 -55177.8952 0.0000 -55177.8952 -55177.8952 0.0000 -11.0954 -11.0954 55000000.0000 -11.0954 -11.0954 BRACKET: 0.000465189 0.528076 -3596.87 -408.861 2164.3 PRESSURE: 374 -9.56007 1.33051 0.712941 1.33051 -16.5223 0.554379 0.712941 0.554379 -7.31438 GPRESSURE: 374 -9.56007 1.33051 0.712941 1.33051 -16.5223 0.554379 0.712941 0.554379 -7.31438 ENERGY: 374 2429.3871 696.3638 0.0000 0.0000 -28117.6141 -30186.2154 0.0000 0.0000 0.0000 -55178.0786 0.0000 -55178.0786 -55178.0786 0.0000 -11.1322 -11.1322 55000000.0000 -11.1322 -11.1322 BRACKET: 0.00020311 0.183403 -408.861 -3.77638 2164.3 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 13.2021 PRESSURE: 375 -10.1498 1.28278 0.1801 1.28278 -17.0315 0.409544 0.1801 0.409544 -8.57472 GPRESSURE: 375 -10.1498 1.28278 0.1801 1.28278 -17.0315 0.409544 0.1801 0.409544 -8.57472 ENERGY: 375 2432.3602 692.0691 0.0000 0.0000 -28226.4372 -30351.2075 0.0000 0.0000 0.0000 -55453.2154 0.0000 -55453.2154 -55453.2154 0.0000 -11.9187 -11.9187 55000000.0000 -11.9187 -11.9187 PRESSURE: 376 -10.1867 1.20788 -0.224664 1.20788 -17.2214 0.289026 -0.224664 0.289026 -9.07206 GPRESSURE: 376 -10.1867 1.20788 -0.224664 1.20788 -17.2214 0.289026 -0.224664 0.289026 -9.07206 ENERGY: 376 2439.2657 694.1578 0.0000 0.0000 -28338.3398 -30417.5904 0.0000 0.0000 0.0000 -55622.5068 0.0000 -55622.5068 -55622.5068 0.0000 -12.1601 -12.1601 55000000.0000 -12.1601 -12.1601 PRESSURE: 377 -8.30973 0.862612 -0.920816 0.862612 -16.5618 0.143493 -0.920816 0.143493 -8.41881 GPRESSURE: 377 -8.30973 0.862612 -0.920816 0.862612 -16.5618 0.143493 -0.920816 0.143493 -8.41881 ENERGY: 377 2464.7601 717.5779 0.0000 0.0000 -28571.4792 -30270.8646 0.0000 0.0000 0.0000 -55660.0058 0.0000 -55660.0058 -55660.0058 0.0000 -11.0968 -11.0968 55000000.0000 -11.0968 -11.0968 PRESSURE: 378 11.893 -3.70497 -4.94747 -3.70497 -8.56658 0.387151 -4.94747 0.387151 -0.70727 GPRESSURE: 378 11.893 -3.70497 -4.94747 -3.70497 -8.56658 0.387151 -4.94747 0.387151 -0.70727 ENERGY: 378 2561.6650 843.9920 0.0000 0.0000 -29073.2565 -28154.5416 0.0000 0.0000 0.0000 -53822.1411 0.0000 -53822.1411 -53822.1411 0.0000 0.8731 0.8731 55000000.0000 0.8731 0.8731 BRACKET: 0.0151827 1837.86 -47383.1 35703.4 404976 PRESSURE: 379 -9.4525 1.05182 -0.628145 1.05182 -17.0189 0.189669 -0.628145 0.189669 -8.9263 GPRESSURE: 379 -9.4525 1.05182 -0.628145 1.05182 -17.0189 0.189669 -0.628145 0.189669 -8.9263 ENERGY: 379 2452.3241 704.7484 0.0000 0.0000 -28473.4269 -30378.9445 0.0000 0.0000 0.0000 -55695.2989 0.0000 -55695.2989 -55695.2989 0.0000 -11.7992 -11.7992 55000000.0000 -11.7992 -11.7992 BRACKET: 0.00506089 72.7922 -47383.1 -1122.77 35703.4 PRESSURE: 380 -9.36404 1.03664 -0.656294 1.03664 -16.9855 0.184298 -0.656294 0.184298 -8.89015 GPRESSURE: 380 -9.36404 1.03664 -0.656294 1.03664 -16.9855 0.184298 -0.656294 0.184298 -8.89015 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380 2453.4485 705.8311 0.0000 0.0000 -28483.1354 -30371.3165 0.0000 0.0000 0.0000 -55695.1723 0.0000 -55695.1723 -55695.1723 0.0000 -11.7466 -11.7466 55000000.0000 -11.7466 -11.7466 BRACKET: 0.00317489 72.7922 -47383.1 -1122.77 2337.43 PRESSURE: 381 -9.42432 1.04697 -0.637268 1.04697 -17.0083 0.187899 -0.637268 0.187899 -8.91488 GPRESSURE: 381 -9.42432 1.04697 -0.637268 1.04697 -17.0083 0.187899 -0.637268 0.187899 -8.91488 ENERGY: 381 2452.6867 705.0955 0.0000 0.0000 -28476.5806 -30376.5388 0.0000 0.0000 0.0000 -55695.3373 0.0000 -55695.3373 -55695.3373 0.0000 -11.7825 -11.7825 55000000.0000 -11.7825 -11.7825 BRACKET: 0.000209555 0.164931 -1122.77 -2.08482 2337.43 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.39115 PRESSURE: 382 -10.2733 1.07415 -0.800643 1.07415 -17.4632 0.0903296 -0.800643 0.0903296 -9.19651 GPRESSURE: 382 -10.2733 1.07415 -0.800643 1.07415 -17.4632 0.0903296 -0.800643 0.0903296 -9.19651 ENERGY: 382 2453.6040 699.5201 0.0000 0.0000 -28558.5440 -30481.3313 0.0000 0.0000 0.0000 -55886.7511 0.0000 -55886.7511 -55886.7511 0.0000 -12.3110 -12.3110 55000000.0000 -12.3110 -12.3110 PRESSURE: 383 -10.6543 1.09308 -0.934417 1.09308 -17.7537 0.0305937 -0.934417 0.0305937 -9.22109 GPRESSURE: 383 -10.6543 1.09308 -0.934417 1.09308 -17.7537 0.0305937 -0.934417 0.0305937 -9.22109 ENERGY: 383 2456.2497 696.3767 0.0000 0.0000 -28643.4478 -30532.2820 0.0000 0.0000 0.0000 -56023.1033 0.0000 -56023.1033 -56023.1033 0.0000 -12.5430 -12.5430 55000000.0000 -12.5430 -12.5430 PRESSURE: 384 -10.3371 1.1321 -1.18236 1.1321 -17.8581 -0.0404078 -1.18236 -0.0404078 -8.66125 GPRESSURE: 384 -10.3371 1.1321 -1.18236 1.1321 -17.8581 -0.0404078 -1.18236 -0.0404078 -8.66125 ENERGY: 384 2466.7039 697.4481 0.0000 0.0000 -28821.4387 -30505.6611 0.0000 0.0000 0.0000 -56162.9477 0.0000 -56162.9477 -56162.9477 0.0000 -12.2855 -12.2855 55000000.0000 -12.2855 -12.2855 PRESSURE: 385 -4.4121 1.60242 -1.70976 1.60242 -16.0547 -0.236749 -1.70976 -0.236749 -5.11988 GPRESSURE: 385 -4.4121 1.60242 -1.70976 1.60242 -16.0547 -0.236749 -1.70976 -0.236749 -5.11988 ENERGY: 385 2508.1296 729.4952 0.0000 0.0000 -29206.1752 -29869.6634 0.0000 0.0000 0.0000 -55838.2137 0.0000 -55838.2137 -55838.2137 0.0000 -8.5289 -8.5289 55000000.0000 -8.5289 -8.5289 BRACKET: 0.0211125 324.734 -32053.2 -7762.16 63734.1 PRESSURE: 386 -10.0338 1.1485 -1.24605 1.1485 -17.7833 -0.0559988 -1.24605 -0.0559988 -8.40099 GPRESSURE: 386 -10.0338 1.1485 -1.24605 1.1485 -17.7833 -0.0559988 -1.24605 -0.0559988 -8.40099 ENERGY: 386 2470.4165 699.2760 0.0000 0.0000 -28867.8561 -30472.9002 0.0000 0.0000 0.0000 -56171.0639 0.0000 -56171.0639 -56171.0639 0.0000 -12.0727 -12.0727 55000000.0000 -12.0727 -12.0727 BRACKET: 0.014075 332.85 -7762.16 -1344.58 63734.1 PRESSURE: 387 -9.76577 1.16342 -1.29109 1.16342 -17.7076 -0.0672754 -1.29109 -0.0672754 -8.19166 GPRESSURE: 387 -9.76577 1.16342 -1.29109 1.16342 -17.7076 -0.0672754 -1.29109 -0.0672754 -8.19166 ENERGY: 387 2473.2498 700.9165 0.0000 0.0000 -28900.4521 -30443.5730 0.0000 0.0000 0.0000 -56169.8588 0.0000 -56169.8588 -56169.8588 0.0000 -11.8884 -11.8884 55000000.0000 -11.8884 -11.8884 BRACKET: 0.00300197 8.1162 -7762.16 -1344.58 3338.98 PRESSURE: 388 -9.96121 1.15241 -1.25903 1.15241 -17.7634 -0.0591762 -1.25903 -0.0591762 -8.34284 GPRESSURE: 388 -9.96121 1.15241 -1.25903 1.15241 -17.7634 -0.0591762 -1.25903 -0.0591762 -8.34284 ENERGY: 388 2471.2146 699.7192 0.0000 0.0000 -28877.2550 -30464.9844 0.0000 0.0000 0.0000 -56171.3057 0.0000 -56171.3057 -56171.3057 0.0000 -12.0225 -12.0225 55000000.0000 -12.0225 -12.0225 BRACKET: 0.00123034 1.44688 -1344.58 -11.3134 3338.98 PRESSURE: 389 -9.94275 1.1534 -1.26223 1.1534 -17.7582 -0.0599619 -1.26223 -0.0599619 -8.32825 GPRESSURE: 389 -9.94275 1.1534 -1.26223 1.1534 -17.7582 -0.0599619 -1.26223 -0.0599619 -8.32825 ENERGY: 389 2471.4134 699.8320 0.0000 0.0000 -28879.5681 -30462.9695 0.0000 0.0000 0.0000 -56171.2922 0.0000 -56171.2922 -56171.2922 0.0000 -12.0097 -12.0097 55000000.0000 -12.0097 -12.0097 BRACKET: 0.000443346 0.241765 -1344.58 -11.3134 318.847 PRESSURE: 390 -9.95938 1.15251 -1.25935 1.15251 -17.7628 -0.0592546 -1.25935 -0.0592546 -8.34139 GPRESSURE: 390 -9.95938 1.15251 -1.25935 1.15251 -17.7628 -0.0592546 -1.25935 -0.0592546 -8.34139 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390 2471.2344 699.7304 0.0000 0.0000 -28877.4863 -30464.7842 0.0000 0.0000 0.0000 -56171.3056 0.0000 -56171.3056 -56171.3056 0.0000 -12.0212 -12.0212 55000000.0000 -12.0212 -12.0212 BRACKET: 0.000364647 0.241765 -1344.58 -11.3134 21.6526 PRESSURE: 391 -9.96058 1.15244 -1.25914 1.15244 -17.7632 -0.0592031 -1.25914 -0.0592031 -8.34234 GPRESSURE: 391 -9.96058 1.15244 -1.25914 1.15244 -17.7632 -0.0592031 -1.25914 -0.0592031 -8.34234 ENERGY: 391 2471.2214 699.7230 0.0000 0.0000 -28877.3344 -30464.9157 0.0000 0.0000 0.0000 -56171.3057 0.0000 -56171.3057 -56171.3057 0.0000 -12.0220 -12.0220 55000000.0000 -12.0220 -12.0220 BRACKET: 8.74436e-06 6.21742e-05 -11.3134 -0.000619752 21.6526 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.90836 PRESSURE: 392 -10.4621 1.25403 -1.16212 1.25403 -18.2543 -0.0229009 -1.16212 -0.0229009 -8.63817 GPRESSURE: 392 -10.4621 1.25403 -1.16212 1.25403 -18.2543 -0.0229009 -1.16212 -0.0229009 -8.63817 ENERGY: 392 2471.1430 688.7191 0.0000 0.0000 -28963.1630 -30545.2482 0.0000 0.0000 0.0000 -56348.5491 0.0000 -56348.5491 -56348.5491 0.0000 -12.4515 -12.4515 55000000.0000 -12.4515 -12.4515 PRESSURE: 393 -10.7603 1.33925 -1.07219 1.33925 -18.5997 0.0143491 -1.07219 0.0143491 -8.81894 GPRESSURE: 393 -10.7603 1.33925 -1.07219 1.33925 -18.5997 0.0143491 -1.07219 0.0143491 -8.81894 ENERGY: 393 2472.6363 680.3003 0.0000 0.0000 -29050.1138 -30598.5645 0.0000 0.0000 0.0000 -56495.7418 0.0000 -56495.7418 -56495.7418 0.0000 -12.7263 -12.7263 55000000.0000 -12.7263 -12.7263 PRESSURE: 394 -10.7411 1.46463 -0.914487 1.46463 -18.8475 0.0987658 -0.914487 0.0987658 -8.82948 GPRESSURE: 394 -10.7411 1.46463 -0.914487 1.46463 -18.8475 0.0987658 -0.914487 0.0987658 -8.82948 ENERGY: 394 2480.3309 671.1931 0.0000 0.0000 -29227.2859 -30624.7265 0.0000 0.0000 0.0000 -56700.4884 0.0000 -56700.4884 -56700.4884 0.0000 -12.8060 -12.8060 55000000.0000 -12.8060 -12.8060 PRESSURE: 395 -8.03856 1.55532 -0.75538 1.55532 -17.4543 0.38875 -0.75538 0.38875 -7.33577 GPRESSURE: 395 -8.03856 1.55532 -0.75538 1.55532 -17.4543 0.38875 -0.75538 0.38875 -7.33577 ENERGY: 395 2514.5142 683.6340 0.0000 0.0000 -29594.2442 -30330.2564 0.0000 0.0000 0.0000 -56726.3525 0.0000 -56726.3525 -56726.3525 0.0000 -10.9429 -10.9429 55000000.0000 -10.9429 -10.9429 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 396 12.1938 0.948739 -1.95462 0.948739 -4.34546 1.90677 -1.95462 1.90677 5.90424 GPRESSURE: 396 12.1938 0.948739 -1.95462 0.948739 -4.34546 1.90677 -1.95462 1.90677 5.90424 ENERGY: 396 2657.8730 827.0901 0.0000 0.0000 -30378.2708 -27634.4982 0.0000 0.0000 0.0000 -54527.8059 0.0000 -54527.8059 -54527.8059 0.0000 4.5842 4.5842 55000000.0000 4.5842 4.5842 BRACKET: 0.0390974 2198.55 -22127.4 19806.2 177424 PRESSURE: 397 -9.73764 1.54133 -0.789601 1.54133 -18.4183 0.228733 -0.789601 0.228733 -8.28579 GPRESSURE: 397 -9.73764 1.54133 -0.789601 1.54133 -18.4183 0.228733 -0.789601 0.228733 -8.28579 ENERGY: 397 2495.8760 672.9474 0.0000 0.0000 -29425.4130 -30525.6656 0.0000 0.0000 0.0000 -56782.2552 0.0000 -56782.2552 -56782.2552 0.0000 -12.1472 -12.1472 55000000.0000 -12.1472 -12.1472 BRACKET: 0.0130325 81.7668 -22127.4 -494.925 19806.2 PRESSURE: 398 -9.60473 1.54474 -0.782571 1.54474 -18.3474 0.242137 -0.782571 0.242137 -8.21276 GPRESSURE: 398 -9.60473 1.54474 -0.782571 1.54474 -18.3474 0.242137 -0.782571 0.242137 -8.21276 ENERGY: 398 2497.5073 673.6405 0.0000 0.0000 -29442.1419 -30510.9871 0.0000 0.0000 0.0000 -56781.9811 0.0000 -56781.9811 -56781.9811 0.0000 -12.0550 -12.0550 55000000.0000 -12.0550 -12.0550 BRACKET: 0.00770198 81.7668 -22127.4 -494.925 1424.15 PRESSURE: 399 -9.70405 1.54225 -0.787733 1.54225 -18.4005 0.232155 -0.787733 0.232155 -8.26737 GPRESSURE: 399 -9.70405 1.54225 -0.787733 1.54225 -18.4005 0.232155 -0.787733 0.232155 -8.26737 ENERGY: 399 2496.2926 673.1184 0.0000 0.0000 -29429.7324 -30521.9719 0.0000 0.0000 0.0000 -56782.2932 0.0000 -56782.2932 -56782.2932 0.0000 -12.1240 -12.1240 55000000.0000 -12.1240 -12.1240 BRACKET: 0.000592277 0.312073 -494.925 -1.16672 1424.15 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.85487 PRESSURE: 400 -10.2511 1.32264 -0.629532 1.32264 -18.7545 0.290288 -0.629532 0.290288 -8.48624 GPRESSURE: 400 -10.2511 1.32264 -0.629532 1.32264 -18.7545 0.290288 -0.629532 0.290288 -8.48624 Info: Benchmark time: 1 CPUs 0.0382354 s/step 0.0044254 days/ns 8716 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400 2499.8021 666.5810 0.0000 0.0000 -29515.1845 -30593.9639 0.0000 0.0000 0.0000 -56942.7653 0.0000 -56942.7653 -56942.7653 0.0000 -12.4973 -12.4973 55000000.0000 -12.4973 -12.4973 PRESSURE: 401 -10.4882 1.15935 -0.480304 1.15935 -18.9529 0.348627 -0.480304 0.348627 -8.57755 GPRESSURE: 401 -10.4882 1.15935 -0.480304 1.15935 -18.9529 0.348627 -0.480304 0.348627 -8.57755 ENERGY: 401 2504.7845 662.4243 0.0000 0.0000 -29602.3956 -30630.8205 0.0000 0.0000 0.0000 -57066.0072 0.0000 -57066.0072 -57066.0072 0.0000 -12.6729 -12.6729 55000000.0000 -12.6729 -12.6729 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 402 -10.1579 0.890426 -0.184485 0.890426 -18.8908 0.463431 -0.184485 0.463431 -8.37716 GPRESSURE: 402 -10.1579 0.890426 -0.184485 0.890426 -18.8908 0.463431 -0.184485 0.463431 -8.37716 ENERGY: 402 2519.1735 661.1940 0.0000 0.0000 -29782.4072 -30607.6710 0.0000 0.0000 0.0000 -57209.7107 0.0000 -57209.7107 -57209.7107 0.0000 -12.4753 -12.4753 55000000.0000 -12.4753 -12.4753 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 403 -5.93922 -0.157857 0.494952 -0.157857 -16.41 0.635536 0.494952 0.635536 -6.02301 GPRESSURE: 403 -5.93922 -0.157857 0.494952 -0.157857 -16.41 0.635536 0.494952 0.635536 -6.02301 ENERGY: 403 2565.6845 686.6700 0.0000 0.0000 -30167.9396 -30089.9873 0.0000 0.0000 0.0000 -57005.5723 0.0000 -57005.5723 -57005.5723 0.0000 -9.4574 -9.4574 55000000.0000 -9.4574 -9.4574 BRACKET: 0.01853 204.138 -34261.7 -12088.9 54113.9 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 404 -9.70361 0.760436 -0.0543903 0.760436 -18.6682 0.511351 -0.0543903 0.511351 -8.12493 GPRESSURE: 404 -9.70361 0.760436 -0.0543903 0.760436 -18.6682 0.511351 -0.0543903 0.511351 -8.12493 ENERGY: 404 2527.0270 663.4890 0.0000 0.0000 -29860.8516 -30557.7612 0.0000 0.0000 0.0000 -57228.0968 0.0000 -57228.0968 -57228.0968 0.0000 -12.1656 -12.1656 55000000.0000 -12.1656 -12.1656 BRACKET: 0.0123533 222.524 -12088.9 -1838.88 54113.9 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 405 -9.48299 0.705086 -0.00407064 0.705086 -18.5511 0.528454 -0.00407064 0.528454 -8.002 GPRESSURE: 405 -9.48299 0.705086 -0.00407064 0.705086 -18.5511 0.528454 -0.00407064 0.528454 -8.002 ENERGY: 405 2530.2300 664.7720 0.0000 0.0000 -29890.5305 -30532.3683 0.0000 0.0000 0.0000 -57227.8968 0.0000 -57227.8968 -57227.8968 0.0000 -12.0120 -12.0120 55000000.0000 -12.0120 -12.0120 BRACKET: 0.00358392 18.3861 -12088.9 -1838.88 2281.1 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 406 -9.60793 0.7361 -0.0318624 0.7361 -18.6179 0.519053 -0.0318624 0.519053 -8.07163 GPRESSURE: 406 -9.60793 0.7361 -0.0318624 0.7361 -18.6179 0.519053 -0.0318624 0.519053 -8.07163 ENERGY: 406 2528.4495 664.0375 0.0000 0.0000 -29874.1742 -30546.8159 0.0000 0.0000 0.0000 -57228.5031 0.0000 -57228.5031 -57228.5031 0.0000 -12.0991 -12.0991 55000000.0000 -12.0991 -12.0991 BRACKET: 0.000974379 0.606335 -1838.88 -9.13834 2281.1 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 407 -9.59583 0.733064 -0.0290942 0.733064 -18.6115 0.519997 -0.0290942 0.519997 -8.06489 GPRESSURE: 407 -9.59583 0.733064 -0.0290942 0.733064 -18.6115 0.519997 -0.0290942 0.519997 -8.06489 ENERGY: 407 2528.6255 664.1078 0.0000 0.0000 -29875.8069 -30545.4240 0.0000 0.0000 0.0000 -57228.4976 0.0000 -57228.4976 -57228.4976 0.0000 -12.0907 -12.0907 55000000.0000 -12.0907 -12.0907 BRACKET: 0.000491878 0.406323 -1838.88 -9.13834 217.245 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 408 -9.60672 0.735797 -0.0315856 0.735797 -18.6172 0.519147 -0.0315856 0.519147 -8.07096 GPRESSURE: 408 -9.60672 0.735797 -0.0315856 0.735797 -18.6172 0.519147 -0.0315856 0.519147 -8.07096 ENERGY: 408 2528.4671 664.0445 0.0000 0.0000 -29874.3375 -30546.6772 0.0000 0.0000 0.0000 -57228.5031 0.0000 -57228.5031 -57228.5031 0.0000 -12.0983 -12.0983 55000000.0000 -12.0983 -12.0983 BRACKET: 0.000443628 0.406323 -1838.88 -9.13834 13.4758 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 409 -9.60744 0.735978 -0.0317505 0.735978 -18.6176 0.519091 -0.0317505 0.519091 -8.07136 GPRESSURE: 409 -9.60744 0.735978 -0.0317505 0.735978 -18.6176 0.519091 -0.0317505 0.519091 -8.07136 ENERGY: 409 2528.4566 664.0403 0.0000 0.0000 -29874.2402 -30546.7599 0.0000 0.0000 0.0000 -57228.5032 0.0000 -57228.5032 -57228.5032 0.0000 -12.0988 -12.0988 55000000.0000 -12.0988 -12.0988 BRACKET: 5.36113e-06 2.15238e-05 -9.13834 -0.000301707 13.4758 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.25842 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 410 -9.93038 0.720156 0.0123084 0.720156 -18.9812 0.47077 0.0123084 0.47077 -8.36415 GPRESSURE: 410 -9.93038 0.720156 0.0123084 0.720156 -18.9812 0.47077 0.0123084 0.47077 -8.36415 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410 2531.1904 655.9764 0.0000 0.0000 -29959.6611 -30601.1526 0.0000 0.0000 0.0000 -57373.6469 0.0000 -57373.6469 -57373.6469 0.0000 -12.4253 -12.4253 55000000.0000 -12.4253 -12.4253 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 411 -9.96881 0.678311 0.0632747 0.678311 -19.1894 0.41357 0.0632747 0.41357 -8.50628 GPRESSURE: 411 -9.96881 0.678311 0.0632747 0.678311 -19.1894 0.41357 0.0632747 0.41357 -8.50628 ENERGY: 411 2535.3156 649.8815 0.0000 0.0000 -30047.3807 -30619.6667 0.0000 0.0000 0.0000 -57481.8503 0.0000 -57481.8503 -57481.8503 0.0000 -12.5548 -12.5548 55000000.0000 -12.5548 -12.5548 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 412 -9.04714 0.544674 0.190755 0.544674 -19.05 0.204312 0.190755 0.204312 -8.19113 GPRESSURE: 412 -9.04714 0.544674 0.190755 0.544674 -19.05 0.204312 0.190755 0.204312 -8.19113 ENERGY: 412 2547.7436 643.6223 0.0000 0.0000 -30230.4231 -30524.9144 0.0000 0.0000 0.0000 -57563.9717 0.0000 -57563.9717 -57563.9717 0.0000 -12.0961 -12.0961 55000000.0000 -12.0961 -12.0961 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 413 0.810499 0.795556 1.14455 0.795556 -14.4326 -2.11477 1.14455 -2.11477 -2.27962 GPRESSURE: 413 0.810499 0.795556 1.14455 0.795556 -14.4326 -2.11477 1.14455 -2.11477 -2.27962 ENERGY: 413 2589.3375 655.0413 0.0000 0.0000 -30632.1395 -29218.1544 0.0000 0.0000 0.0000 -56605.9151 0.0000 -56605.9151 -56605.9151 0.0000 -5.3006 -5.3006 55000000.0000 -5.3006 -5.3006 BRACKET: 0.0185758 958.057 -28564.9 4604.02 201130 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 414 -9.25436 0.563231 0.171642 0.563231 -19.1172 0.243763 0.171642 0.243763 -8.288 GPRESSURE: 414 -9.25436 0.563231 0.171642 0.563231 -19.1172 0.243763 0.171642 0.243763 -8.288 ENERGY: 414 2545.8295 643.9835 0.0000 0.0000 -30206.2331 -30549.1009 0.0000 0.0000 0.0000 -57565.5210 0.0000 -57565.5210 -57565.5210 0.0000 -12.2198 -12.2198 55000000.0000 -12.2198 -12.2198 BRACKET: 0.00619193 83.6707 -28564.9 -654.236 4604.02 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 415 -9.2299 0.560876 0.173988 0.560876 -19.1096 0.239074 0.173988 0.239074 -8.27687 GPRESSURE: 415 -9.2299 0.560876 0.173988 0.560876 -19.1096 0.239074 0.173988 0.239074 -8.27687 ENERGY: 415 2546.0656 643.9307 0.0000 0.0000 -30209.2707 -30546.2802 0.0000 0.0000 0.0000 -57565.5546 0.0000 -57565.5546 -57565.5546 0.0000 -12.2055 -12.2055 55000000.0000 -12.2055 -12.2055 BRACKET: 0.000797791 1.58291 -654.236 -13.0894 4604.02 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 416 -9.21267 0.559242 0.175628 0.559242 -19.1042 0.235777 0.175628 0.235777 -8.26898 GPRESSURE: 416 -9.21267 0.559242 0.175628 0.559242 -19.1042 0.235777 0.175628 0.235777 -8.26898 ENERGY: 416 2546.2302 643.8953 0.0000 0.0000 -30211.3795 -30544.2859 0.0000 0.0000 0.0000 -57565.5399 0.0000 -57565.5399 -57565.5399 0.0000 -12.1953 -12.1953 55000000.0000 -12.1953 -12.1953 BRACKET: 0.000170246 0.033588 -654.236 -13.0894 435.042 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 417 -9.22819 0.560713 0.174152 0.560713 -19.1091 0.238746 0.174152 0.238746 -8.27609 GPRESSURE: 417 -9.22819 0.560713 0.174152 0.560713 -19.1091 0.238746 0.174152 0.238746 -8.27609 ENERGY: 417 2546.0820 643.9271 0.0000 0.0000 -30209.4815 -30546.0822 0.0000 0.0000 0.0000 -57565.5545 0.0000 -57565.5545 -57565.5545 0.0000 -12.2044 -12.2044 55000000.0000 -12.2044 -12.2044 BRACKET: 0.000107492 0.033588 -654.236 -13.0894 31.5991 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 418 -9.2294 0.560828 0.174036 0.560828 -19.1094 0.238978 0.174036 0.238978 -8.27664 GPRESSURE: 418 -9.2294 0.560828 0.174036 0.560828 -19.1094 0.238978 0.174036 0.238978 -8.27664 ENERGY: 418 2546.0704 643.9297 0.0000 0.0000 -30209.3324 -30546.2222 0.0000 0.0000 0.0000 -57565.5546 0.0000 -57565.5546 -57565.5546 0.0000 -12.2052 -12.2052 55000000.0000 -12.2052 -12.2052 BRACKET: 6.97272e-06 7.78853e-05 -13.0894 -0.0015171 31.5991 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.94637 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 419 -9.51956 0.744303 0.298804 0.744303 -19.6384 0.149727 0.298804 0.149727 -8.51625 GPRESSURE: 419 -9.51956 0.744303 0.298804 0.744303 -19.6384 0.149727 0.298804 0.149727 -8.51625 ENERGY: 419 2546.4434 633.5042 0.0000 0.0000 -30286.3470 -30599.2506 0.0000 0.0000 0.0000 -57705.6500 0.0000 -57705.6500 -57705.6500 0.0000 -12.5581 -12.5581 55000000.0000 -12.5581 -12.5581 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 420 -9.48934 0.844039 0.510399 0.844039 -19.9417 0.0418296 0.510399 0.0418296 -8.52036 GPRESSURE: 420 -9.48934 0.844039 0.510399 0.844039 -19.9417 0.0418296 0.510399 0.0418296 -8.52036 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420 2548.7474 625.9558 0.0000 0.0000 -30365.7299 -30605.0790 0.0000 0.0000 0.0000 -57796.1057 0.0000 -57796.1057 -57796.1057 0.0000 -12.6505 -12.6505 55000000.0000 -12.6505 -12.6505 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 421 -8.44251 0.817519 1.30425 0.817519 -19.8458 -0.268896 1.30425 -0.268896 -7.53529 GPRESSURE: 421 -8.44251 0.817519 1.30425 0.817519 -19.8458 -0.268896 1.30425 -0.268896 -7.53529 ENERGY: 421 2559.1616 619.5476 0.0000 0.0000 -30532.2216 -30452.9614 0.0000 0.0000 0.0000 -57806.4739 0.0000 -57806.4739 -57806.4739 0.0000 -11.9412 -11.9412 55000000.0000 -11.9412 -11.9412 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 422 0.0903966 -0.918759 6.45185 -0.918759 -15.37 -2.03443 6.45185 -2.03443 4.23975 GPRESSURE: 422 0.0903966 -0.918759 6.45185 -0.918759 -15.37 -2.03443 6.45185 -2.03443 4.23975 ENERGY: 422 2603.3027 641.8389 0.0000 0.0000 -30901.8518 -28848.5137 0.0000 0.0000 0.0000 -56505.2239 0.0000 -56505.2239 -56505.2239 0.0000 -3.6799 -3.6799 55000000.0000 -3.6799 -3.6799 BRACKET: 0.0166229 1301.25 -23356.6 22728.4 274775 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 423 -9.09973 0.868438 0.863019 0.868438 -20.0131 -0.104607 0.863019 -0.104607 -8.18903 GPRESSURE: 423 -9.09973 0.868438 0.863019 0.868438 -20.0131 -0.104607 0.863019 -0.104607 -8.18903 ENERGY: 423 2553.3873 621.0635 0.0000 0.0000 -30453.9706 -30553.7536 0.0000 0.0000 0.0000 -57833.2734 0.0000 -57833.2734 -57833.2734 0.0000 -12.4340 -12.4340 55000000.0000 -12.4340 -12.4340 BRACKET: 0.00554098 37.1676 -23356.6 -909.055 22728.4 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 424 -9.04817 0.866515 0.900683 0.866515 -20.0062 -0.119158 0.900683 -0.119158 -8.14089 GPRESSURE: 424 -9.04817 0.866515 0.900683 0.866515 -20.0062 -0.119158 0.900683 -0.119158 -8.14089 ENERGY: 424 2553.8903 620.8001 0.0000 0.0000 -30461.6897 -30546.2335 0.0000 0.0000 0.0000 -57833.2329 0.0000 -57833.2329 -57833.2329 0.0000 -12.3984 -12.3984 55000000.0000 -12.3984 -12.3984 BRACKET: 0.0032372 37.1676 -23356.6 -909.055 1231.92 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 425 -9.07813 0.867698 0.878905 0.867698 -20.0104 -0.110762 0.878905 -0.110762 -8.16895 GPRESSURE: 425 -9.07813 0.867698 0.878905 0.867698 -20.0104 -0.110762 0.878905 -0.110762 -8.16895 ENERGY: 425 2553.5995 620.9482 0.0000 0.0000 -30457.2559 -30550.6150 0.0000 0.0000 0.0000 -57833.3231 0.0000 -57833.3231 -57833.3231 0.0000 -12.4192 -12.4192 55000000.0000 -12.4192 -12.4192 BRACKET: 0.000255975 0.0901855 -909.055 -2.1138 1231.92 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.66336 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 426 -9.65642 0.867961 0.889461 0.867961 -20.3859 0.0367043 0.889461 0.0367043 -8.60434 GPRESSURE: 426 -9.65642 0.867961 0.889461 0.867961 -20.3859 0.0367043 0.889461 0.0367043 -8.60434 ENERGY: 426 2555.9839 613.0904 0.0000 0.0000 -30533.3467 -30626.6610 0.0000 0.0000 0.0000 -57990.9334 0.0000 -57990.9334 -57990.9334 0.0000 -12.8822 -12.8822 55000000.0000 -12.8822 -12.8822 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 427 -9.86568 0.823558 0.905723 0.823558 -20.3818 0.147745 0.905723 0.147745 -8.6137 GPRESSURE: 427 -9.86568 0.823558 0.905723 0.823558 -20.3818 0.147745 0.905723 0.147745 -8.6137 ENERGY: 427 2561.4651 610.0233 0.0000 0.0000 -30613.3234 -30631.0519 0.0000 0.0000 0.0000 -58072.8869 0.0000 -58072.8869 -58072.8869 0.0000 -12.9537 -12.9537 55000000.0000 -12.9537 -12.9537 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 428 -9.20031 0.55301 0.963568 0.55301 -18.9696 0.377977 0.963568 0.377977 -7.15969 GPRESSURE: 428 -9.20031 0.55301 0.963568 0.55301 -18.9696 0.377977 0.963568 0.377977 -7.15969 ENERGY: 428 2581.7464 618.3268 0.0000 0.0000 -30786.0653 -30398.4078 0.0000 0.0000 0.0000 -57984.3999 0.0000 -57984.3999 -57984.3999 0.0000 -11.7765 -11.7765 55000000.0000 -11.7765 -11.7765 BRACKET: 0.00677642 88.487 -53090.7 -19166.4 63483.8 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 429 -9.83685 0.783527 0.917486 0.783527 -20.2236 0.198039 0.917486 0.198039 -8.45191 GPRESSURE: 429 -9.83685 0.783527 0.917486 0.783527 -20.2236 0.198039 0.917486 0.198039 -8.45191 ENERGY: 429 2565.3228 610.2825 0.0000 0.0000 -30654.4045 -30605.6201 0.0000 0.0000 0.0000 -58084.4194 0.0000 -58084.4194 -58084.4194 0.0000 -12.8374 -12.8374 55000000.0000 -12.8374 -12.8374 BRACKET: 0.00451761 100.019 -19166.4 -1301.24 63483.8 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 430 -9.81076 0.768596 0.921517 0.768596 -20.1531 0.21345 0.921517 0.21345 -8.37912 GPRESSURE: 430 -9.81076 0.768596 0.921517 0.768596 -20.1531 0.21345 0.921517 0.21345 -8.37912 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430 2566.6479 610.5951 0.0000 0.0000 -30667.1171 -30594.0263 0.0000 0.0000 0.0000 -58083.9005 0.0000 -58083.9005 -58083.9005 0.0000 -12.7810 -12.7810 55000000.0000 -12.7810 -12.7810 BRACKET: 0.00145719 11.5325 -19166.4 -1301.24 4374.12 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 431 -9.83156 0.780214 0.918395 0.780214 -20.2083 0.201567 0.918395 0.201567 -8.43615 GPRESSURE: 431 -9.83156 0.780214 0.918395 0.780214 -20.2083 0.201567 0.918395 0.201567 -8.43615 ENERGY: 431 2565.6215 610.3447 0.0000 0.0000 -30657.3215 -30603.1153 0.0000 0.0000 0.0000 -58084.4706 0.0000 -58084.4706 -58084.4706 0.0000 -12.8253 -12.8253 55000000.0000 -12.8253 -12.8253 BRACKET: 0.000340047 0.570061 -1301.24 -6.28438 4374.12 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 8.54517 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 432 -10.4695 0.717688 0.581598 0.717688 -20.0985 0.202408 0.581598 0.202408 -9.32069 GPRESSURE: 432 -10.4695 0.717688 0.581598 0.717688 -20.0985 0.202408 0.581598 0.202408 -9.32069 ENERGY: 432 2570.5590 607.4947 0.0000 0.0000 -30724.7409 -30685.4341 0.0000 0.0000 0.0000 -58232.1213 0.0000 -58232.1213 -58232.1213 0.0000 -13.2962 -13.2962 55000000.0000 -13.2962 -13.2962 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 433 -10.6438 0.565582 0.380431 0.565582 -19.5769 0.146325 0.380431 0.146325 -9.70601 GPRESSURE: 433 -10.6438 0.565582 0.380431 0.565582 -19.5769 0.146325 0.380431 0.146325 -9.70601 ENERGY: 433 2578.5528 609.2961 0.0000 0.0000 -30798.0127 -30683.3773 0.0000 0.0000 0.0000 -58293.5411 0.0000 -58293.5411 -58293.5411 0.0000 -13.3089 -13.3089 55000000.0000 -13.3089 -13.3089 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 434 -9.68048 -0.0991059 0.349801 -0.0991059 -16.9725 -0.0281109 0.349801 -0.0281109 -8.99409 GPRESSURE: 434 -9.68048 -0.0991059 0.349801 -0.0991059 -16.9725 -0.0281109 0.349801 -0.0281109 -8.99409 ENERGY: 434 2603.7243 626.8839 0.0000 0.0000 -30962.9315 -30413.0066 0.0000 0.0000 0.0000 -58145.3299 0.0000 -58145.3299 -58145.3299 0.0000 -11.8823 -11.8823 55000000.0000 -11.8823 -11.8823 BRACKET: 0.00680587 148.211 -45620.7 -8551.73 80223.5 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 435 -10.6261 0.521262 0.353277 0.521262 -19.4118 0.129996 0.353277 0.129996 -9.72762 GPRESSURE: 435 -10.6261 0.521262 0.353277 0.521262 -19.4118 0.129996 0.353277 0.129996 -9.72762 ENERGY: 435 2580.5946 610.2534 0.0000 0.0000 -30813.9650 -30672.6124 0.0000 0.0000 0.0000 -58295.7294 0.0000 -58295.7294 -58295.7294 0.0000 -13.2552 -13.2552 55000000.0000 -13.2552 -13.2552 BRACKET: 0.00453724 150.4 -8551.73 -724.561 80223.5 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 436 -10.5957 0.478794 0.333807 0.478794 -19.252 0.114973 0.333807 0.114973 -9.73 GPRESSURE: 436 -10.5957 0.478794 0.333807 0.478794 -19.252 0.114973 0.333807 0.114973 -9.73 ENERGY: 436 2582.4647 611.2421 0.0000 0.0000 -30827.9573 -30660.3772 0.0000 0.0000 0.0000 -58294.6278 0.0000 -58294.6278 -58294.6278 0.0000 -13.1925 -13.1925 55000000.0000 -13.1925 -13.1925 BRACKET: 0.000877348 2.18831 -8551.73 -724.561 6165.31 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 437 -10.6236 0.516983 0.351045 0.516983 -19.3957 0.128451 0.351045 0.128451 -9.72859 GPRESSURE: 437 -10.6236 0.516983 0.351045 0.516983 -19.3957 0.128451 0.351045 0.128451 -9.72859 ENERGY: 437 2580.7872 610.3507 0.0000 0.0000 -30815.4321 -30671.4508 0.0000 0.0000 0.0000 -58295.7450 0.0000 -58295.7450 -58295.7450 0.0000 -13.2493 -13.2493 55000000.0000 -13.2493 -13.2493 BRACKET: 0.000406655 1.11725 -724.561 -3.97454 6165.31 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 6.69276 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 438 -11.0287 0.493227 0.276797 0.493227 -19.7083 -0.0115226 0.276797 -0.0115226 -10.212 GPRESSURE: 438 -11.0287 0.493227 0.276797 0.493227 -19.7083 -0.0115226 0.276797 -0.0115226 -10.212 ENERGY: 438 2584.8634 607.3096 0.0000 0.0000 -30877.0031 -30741.4975 0.0000 0.0000 0.0000 -58426.3276 0.0000 -58426.3276 -58426.3276 0.0000 -13.6497 -13.6497 55000000.0000 -13.6497 -13.6497 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 439 -11.1225 0.442391 0.310829 0.442391 -19.6441 -0.092019 0.310829 -0.092019 -10.2206 GPRESSURE: 439 -11.1225 0.442391 0.310829 0.442391 -19.6441 -0.092019 0.310829 -0.092019 -10.2206 ENERGY: 439 2591.0670 607.5929 0.0000 0.0000 -30944.1780 -30740.0057 0.0000 0.0000 0.0000 -58485.5238 0.0000 -58485.5238 -58485.5238 0.0000 -13.6624 -13.6624 55000000.0000 -13.6624 -13.6624 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 440 -10.3483 0.25944 0.908374 0.25944 -17.9142 0.0359804 0.908374 0.0359804 -8.18084 GPRESSURE: 440 -10.3483 0.25944 0.908374 0.25944 -17.9142 0.0359804 0.908374 0.0359804 -8.18084 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440 2609.8679 618.1570 0.0000 0.0000 -31096.5418 -30446.9572 0.0000 0.0000 0.0000 -58315.4742 0.0000 -58315.4742 -58315.4742 0.0000 -12.1478 -12.1478 55000000.0000 -12.1478 -12.1478 BRACKET: 0.00744438 170.05 -38503.7 -8433.53 92173.1 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 441 -11.1052 0.429085 0.332847 0.429085 -19.5804 -0.099749 0.332847 -0.099749 -10.1585 GPRESSURE: 441 -11.1052 0.429085 0.332847 0.429085 -19.5804 -0.099749 0.332847 -0.099749 -10.1585 ENERGY: 441 2592.5633 608.0492 0.0000 0.0000 -30958.3087 -30730.3458 0.0000 0.0000 0.0000 -58488.0421 0.0000 -58488.0421 -58488.0421 0.0000 -13.6147 -13.6147 55000000.0000 -13.6147 -13.6147 BRACKET: 0.00496292 172.568 -8433.53 -1652.08 92173.1 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 442 -11.0789 0.416245 0.357726 0.416245 -19.5068 -0.10388 0.357726 -0.10388 -10.0818 GPRESSURE: 442 -11.0789 0.416245 0.357726 0.416245 -19.5068 -0.10388 0.357726 -0.10388 -10.0818 ENERGY: 442 2593.9828 608.5738 0.0000 0.0000 -30971.2294 -30718.6788 0.0000 0.0000 0.0000 -58487.3517 0.0000 -58487.3517 -58487.3517 0.0000 -13.5558 -13.5558 55000000.0000 -13.5558 -13.5558 BRACKET: 0.000942955 2.51833 -8433.53 -1652.08 4804.64 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 443 -11.0994 0.425846 0.338782 0.425846 -19.5629 -0.101079 0.338782 -0.101079 -10.1407 GPRESSURE: 443 -11.0994 0.425846 0.338782 0.425846 -19.5629 -0.101079 0.338782 -0.101079 -10.1407 ENERGY: 443 2592.9233 608.1743 0.0000 0.0000 -30961.6278 -30727.6086 0.0000 0.0000 0.0000 -58488.1388 0.0000 -58488.1388 -58488.1388 0.0000 -13.6010 -13.6010 55000000.0000 -13.6010 -13.6010 BRACKET: 0.000446663 0.787033 -1652.08 -18.9467 4804.64 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 444 -11.0976 0.424906 0.340551 0.424906 -19.5577 -0.101427 0.340551 -0.101427 -10.1353 GPRESSURE: 444 -11.0976 0.424906 0.340551 0.424906 -19.5577 -0.101427 0.340551 -0.101427 -10.1353 ENERGY: 444 2593.0276 608.2116 0.0000 0.0000 -30962.5832 -30726.7875 0.0000 0.0000 0.0000 -58488.1315 0.0000 -58488.1315 -58488.1315 0.0000 -13.5968 -13.5968 55000000.0000 -13.5968 -13.5968 BRACKET: 0.000148509 0.0966287 -1652.08 -18.9467 454.309 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 445 -11.0992 0.425752 0.338958 0.425752 -19.5624 -0.101114 0.338958 -0.101114 -10.1401 GPRESSURE: 445 -11.0992 0.425752 0.338958 0.425752 -19.5624 -0.101114 0.338958 -0.101114 -10.1401 ENERGY: 445 2592.9337 608.1780 0.0000 0.0000 -30961.7233 -30727.5272 0.0000 0.0000 0.0000 -58488.1387 0.0000 -58488.1387 -58488.1387 0.0000 -13.6006 -13.6006 55000000.0000 -13.6006 -13.6006 BRACKET: 0.000118694 0.0966287 -1652.08 -18.9467 28.2918 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 446 -11.0993 0.425808 0.338853 0.425808 -19.5627 -0.101093 0.338853 -0.101093 -10.1405 GPRESSURE: 446 -11.0993 0.425808 0.338853 0.425808 -19.5627 -0.101093 0.338853 -0.101093 -10.1405 ENERGY: 446 2592.9275 608.1758 0.0000 0.0000 -30961.6661 -30727.5759 0.0000 0.0000 0.0000 -58488.1388 0.0000 -58488.1388 -58488.1388 0.0000 -13.6008 -13.6008 55000000.0000 -13.6008 -13.6008 BRACKET: 3.31282e-06 2.80634e-05 -18.9467 -0.00103307 28.2918 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.9213 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 447 -11.4549 0.458784 0.297776 0.458784 -19.8996 -0.135088 0.297776 -0.135088 -10.3362 GPRESSURE: 447 -11.4549 0.458784 0.297776 0.458784 -19.8996 -0.135088 0.297776 -0.135088 -10.3362 ENERGY: 447 2592.4369 602.2617 0.0000 0.0000 -31021.2730 -30777.7358 0.0000 0.0000 0.0000 -58604.3103 0.0000 -58604.3103 -58604.3103 0.0000 -13.8969 -13.8969 55000000.0000 -13.8969 -13.8969 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 448 -11.5825 0.42265 0.292671 0.42265 -19.6707 -0.137721 0.292671 -0.137721 -10.1538 GPRESSURE: 448 -11.5825 0.42265 0.292671 0.42265 -19.6707 -0.137721 0.292671 -0.137721 -10.1538 ENERGY: 448 2593.6560 599.2850 0.0000 0.0000 -31085.2387 -30754.8291 0.0000 0.0000 0.0000 -58647.1267 0.0000 -58647.1267 -58647.1267 0.0000 -13.8023 -13.8023 55000000.0000 -13.8023 -13.8023 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 449 -11.1642 0.11251 0.500865 0.11251 -16.4647 0.0396153 0.500865 0.0396153 -7.45039 GPRESSURE: 449 -11.1642 0.11251 0.500865 0.11251 -16.4647 0.0396153 0.500865 0.0396153 -7.45039 ENERGY: 449 2601.2480 602.1823 0.0000 0.0000 -31227.1641 -30343.1881 0.0000 0.0000 0.0000 -58366.9219 0.0000 -58366.9219 -58366.9219 0.0000 -11.6931 -11.6931 55000000.0000 -11.6931 -11.6931 BRACKET: 0.00755874 280.205 -32551.2 247.024 136279 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 450 -11.5797 0.429309 0.291171 0.429309 -19.723 -0.139239 0.291171 -0.139239 -10.1938 GPRESSURE: 450 -11.5797 0.429309 0.291171 0.429309 -19.723 -0.139239 0.291171 -0.139239 -10.1938 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450 2593.4570 599.4502 0.0000 0.0000 -31078.6404 -30760.9746 0.0000 0.0000 0.0000 -58646.7078 0.0000 -58646.7078 -58646.7078 0.0000 -13.8322 -13.8322 55000000.0000 -13.8322 -13.8322 BRACKET: 0.00529112 280.205 -3547.68 247.024 136279 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 451 -11.5823 0.423347 0.292498 0.423347 -19.6763 -0.137894 0.292498 -0.137894 -10.1581 GPRESSURE: 451 -11.5823 0.423347 0.292498 0.423347 -19.6763 -0.137894 0.292498 -0.137894 -10.1581 ENERGY: 451 2593.6353 599.3002 0.0000 0.0000 -31084.5768 -30755.4868 0.0000 0.0000 0.0000 -58647.1281 0.0000 -58647.1281 -58647.1281 0.0000 -13.8055 -13.8055 55000000.0000 -13.8055 -13.8055 BRACKET: 0.000251958 0.42026 -3547.68 -139.224 247.024 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 452 -11.5823 0.423096 0.29256 0.423096 -19.6743 -0.137832 0.29256 -0.137832 -10.1565 GPRESSURE: 452 -11.5823 0.423096 0.29256 0.423096 -19.6743 -0.137832 0.29256 -0.137832 -10.1565 ENERGY: 452 2593.6428 599.2947 0.0000 0.0000 -31084.8155 -30755.2507 0.0000 0.0000 0.0000 -58647.1287 0.0000 -58647.1287 -58647.1287 0.0000 -13.8044 -13.8044 55000000.0000 -13.8044 -13.8044 BRACKET: 2.51958e-05 0.00198785 -139.224 -0.0901993 247.024 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 7.39425 Warning: Bad global exclusion count, possible error! Warning: Increasing cutoff during minimization may avoid this. PRESSURE: 453 -11.9322 0.400794 0.137761 0.400794 -19.9727 -0.277732 0.137761 -0.277732 -10.4882 GPRESSURE: 453 -11.9322 0.400794 0.137761 0.400794 -19.9727 -0.277732 0.137761 -0.277732 -10.4882 ENERGY: 453 2587.5922 591.5203 0.0000 0.0000 -31136.8355 -30815.1782 0.0000 0.0000 0.0000 -58772.9012 0.0000 -58772.9012 -58772.9012 0.0000 -14.1310 -14.1310 55000000.0000 -14.1310 -14.1310 PRESSURE: 454 -12.0006 0.334977 0.0480561 0.334977 -19.8539 -0.422242 0.0480561 -0.422242 -10.4321 GPRESSURE: 454 -12.0006 0.334977 0.0480561 0.334977 -19.8539 -0.422242 0.0480561 -0.422242 -10.4321 ENERGY: 454 2583.7396 587.6950 0.0000 0.0000 -31192.5271 -30809.1674 0.0000 0.0000 0.0000 -58830.2599 0.0000 -58830.2599 -58830.2599 0.0000 -14.0955 -14.0955 55000000.0000 -14.0955 -14.0955 PRESSURE: 455 -11.2695 0.126473 0.0295246 0.126473 -18.2815 -0.736378 0.0295246 -0.736378 -9.16731 GPRESSURE: 455 -11.2695 0.126473 0.0295246 0.126473 -18.2815 -0.736378 0.0295246 -0.736378 -9.16731 ENERGY: 455 2582.6652 591.9178 0.0000 0.0000 -31314.5473 -30593.2906 0.0000 0.0000 0.0000 -58733.2550 0.0000 -58733.2550 -58733.2550 0.0000 -12.9061 -12.9061 55000000.0000 -12.9061 -12.9061 BRACKET: 0.00655302 97.005 -41695.4 -10809.5 58012.7 PRESSURE: 456 -11.9611 0.306691 0.0308413 0.306691 -19.7244 -0.471172 0.0308413 -0.471172 -10.3321 GPRESSURE: 456 -11.9611 0.306691 0.0308413 0.306691 -19.7244 -0.471172 0.0308413 -0.471172 -10.3321 ENERGY: 456 2582.9573 587.3020 0.0000 0.0000 -31211.5433 -30793.0377 0.0000 0.0000 0.0000 -58834.3216 0.0000 -58834.3216 -58834.3216 0.0000 -14.0058 -14.0058 55000000.0000 -14.0058 -14.0058 BRACKET: 0.00436868 101.067 -10809.5 -514.897 58012.7 PRESSURE: 457 -11.929 0.291092 0.0244206 0.291092 -19.64 -0.496469 0.0244206 -0.496469 -10.2653 GPRESSURE: 457 -11.929 0.291092 0.0244206 0.291092 -19.64 -0.496469 0.0244206 -0.496469 -10.2653 ENERGY: 457 2582.6492 587.2650 0.0000 0.0000 -31221.4039 -30782.0451 0.0000 0.0000 0.0000 -58833.5348 0.0000 -58833.5348 -58833.5348 0.0000 -13.9448 -13.9448 55000000.0000 -13.9448 -13.9448 BRACKET: 0.00108054 4.06166 -10809.5 -514.897 4833.53 PRESSURE: 458 -11.9582 0.305163 0.0301348 0.305163 -19.7165 -0.473698 0.0301348 -0.473698 -10.3259 GPRESSURE: 458 -11.9582 0.305163 0.0301348 0.305163 -19.7165 -0.473698 0.0301348 -0.473698 -10.3259 ENERGY: 458 2582.9237 587.2934 0.0000 0.0000 -31212.5249 -30792.0229 0.0000 0.0000 0.0000 -58834.3307 0.0000 -58834.3307 -58834.3307 0.0000 -14.0002 -14.0002 55000000.0000 -14.0002 -14.0002 BRACKET: 0.000365348 0.795888 -514.897 16.9089 4833.53 PRESSURE: 459 -11.9585 0.305316 0.0302048 0.305316 -19.7173 -0.473446 0.0302048 -0.473446 -10.3265 GPRESSURE: 459 -11.9585 0.305316 0.0302048 0.305316 -19.7173 -0.473446 0.0302048 -0.473446 -10.3265 ENERGY: 459 2582.9271 587.2942 0.0000 0.0000 -31212.4267 -30792.1252 0.0000 0.0000 0.0000 -58834.3306 0.0000 -58834.3306 -58834.3306 0.0000 -14.0008 -14.0008 55000000.0000 -14.0008 -14.0008 BRACKET: 0.000332467 0.795888 -36.3012 16.9089 4833.53 PRESSURE: 460 -11.9583 0.305212 0.030157 0.305212 -19.7168 -0.473618 0.030157 -0.473618 -10.3261 GPRESSURE: 460 -11.9583 0.305212 0.030157 0.305212 -19.7168 -0.473618 0.030157 -0.473618 -10.3261 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460 2582.9248 587.2936 0.0000 0.0000 -31212.4937 -30792.0554 0.0000 0.0000 0.0000 -58834.3307 0.0000 -58834.3307 -58834.3307 0.0000 -14.0004 -14.0004 55000000.0000 -14.0004 -14.0004 BRACKET: 3.65348e-06 4.52418e-05 -36.3012 -0.000373806 16.9089 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 11.8249 PRESSURE: 461 -13.4214 0.432364 -0.192909 0.432364 -22.8567 -0.455334 -0.192909 -0.455334 -12.455 GPRESSURE: 461 -13.4214 0.432364 -0.192909 0.432364 -22.8567 -0.455334 -0.192909 -0.455334 -12.455 ENERGY: 461 2538.1498 557.7242 0.0000 0.0000 -31091.7877 -31234.3497 0.0000 0.0000 0.0000 -59230.2634 0.0000 -59230.2634 -59230.2634 0.0000 -16.2444 -16.2444 55000000.0000 -16.2444 -16.2444 PRESSURE: 462 -14.297 0.474134 -0.203563 0.474134 -23.4711 -0.376276 -0.203563 -0.376276 -12.5349 GPRESSURE: 462 -14.297 0.474134 -0.203563 0.474134 -23.4711 -0.376276 -0.203563 -0.376276 -12.5349 ENERGY: 462 2501.4911 537.1391 0.0000 0.0000 -31034.8041 -31346.0767 0.0000 0.0000 0.0000 -59342.2506 0.0000 -59342.2506 -59342.2506 0.0000 -16.7676 -16.7676 55000000.0000 -16.7676 -16.7676 PRESSURE: 463 -14.7959 0.393074 -0.0981444 0.393074 -23.3559 -0.358558 -0.0981444 -0.358558 -11.6836 GPRESSURE: 463 -14.7959 0.393074 -0.0981444 0.393074 -23.3559 -0.358558 -0.0981444 -0.358558 -11.6836 ENERGY: 463 2452.1640 523.2489 0.0000 0.0000 -31016.3274 -31347.4438 0.0000 0.0000 0.0000 -59388.3583 0.0000 -59388.3583 -59388.3583 0.0000 -16.6118 -16.6118 55000000.0000 -16.6118 -16.6118 PRESSURE: 464 -10.7008 -0.708124 1.11983 -0.708124 -17.5733 -1.78206 1.11983 -1.78206 -4.16347 GPRESSURE: 464 -10.7008 -0.708124 1.11983 -0.708124 -17.5733 -1.78206 1.11983 -1.78206 -4.16347 ENERGY: 464 2444.9299 606.3035 0.0000 0.0000 -31170.6036 -30328.5524 0.0000 0.0000 0.0000 -58447.9226 0.0000 -58447.9226 -58447.9226 0.0000 -10.8125 -10.8125 55000000.0000 -10.8125 -10.8125 BRACKET: 0.06 940.436 -8065.78 3956.98 52132 PRESSURE: 465 -14.8039 0.440263 -0.153173 0.440263 -23.547 -0.334759 -0.153173 -0.334759 -12.0997 GPRESSURE: 465 -14.8039 0.440263 -0.153173 0.440263 -23.547 -0.334759 -0.153173 -0.334759 -12.0997 ENERGY: 465 2464.3285 523.6813 0.0000 0.0000 -31012.2373 -31375.7298 0.0000 0.0000 0.0000 -59399.9574 0.0000 -59399.9574 -59399.9574 0.0000 -16.8169 -16.8169 55000000.0000 -16.8169 -16.8169 BRACKET: 0.02 57.7067 -8065.78 -205.565 3956.98 PRESSURE: 466 -14.8096 0.436322 -0.148843 0.436322 -23.5342 -0.335745 -0.148843 -0.335745 -12.0642 GPRESSURE: 466 -14.8096 0.436322 -0.148843 0.436322 -23.5342 -0.335745 -0.148843 -0.335745 -12.0642 ENERGY: 466 2462.9710 523.4730 0.0000 0.0000 -31012.2983 -31374.1085 0.0000 0.0000 0.0000 -59399.9627 0.0000 -59399.9627 -59399.9627 0.0000 -16.8027 -16.8027 55000000.0000 -16.8027 -16.8027 BRACKET: 0.00631867 11.6044 -205.565 189.122 3956.98 PRESSURE: 467 -14.8071 0.438234 -0.150936 0.438234 -23.5405 -0.335241 -0.150936 -0.335241 -12.0814 GPRESSURE: 467 -14.8071 0.438234 -0.150936 0.438234 -23.5405 -0.335241 -0.150936 -0.335241 -12.0814 ENERGY: 467 2463.6165 523.5681 0.0000 0.0000 -31012.2587 -31374.9172 0.0000 0.0000 0.0000 -59399.9913 0.0000 -59399.9913 -59399.9913 0.0000 -16.8097 -16.8097 55000000.0000 -16.8097 -16.8097 BRACKET: 0.000631867 0.0339283 -205.565 -0.165772 189.122 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.32395 PRESSURE: 468 -14.8816 0.43103 -0.144693 0.43103 -23.7644 -0.275966 -0.144693 -0.275966 -12.0391 GPRESSURE: 468 -14.8816 0.43103 -0.144693 0.43103 -23.7644 -0.275966 -0.144693 -0.275966 -12.0391 ENERGY: 468 2454.4232 519.0547 0.0000 0.0000 -31081.0080 -31400.3448 0.0000 0.0000 0.0000 -59507.8749 0.0000 -59507.8749 -59507.8749 0.0000 -16.8950 -16.8950 55000000.0000 -16.8950 -16.8950 PRESSURE: 469 -14.8816 0.413129 -0.137074 0.413129 -23.9072 -0.227518 -0.137074 -0.227518 -11.9457 GPRESSURE: 469 -14.8816 0.413129 -0.137074 0.413129 -23.9072 -0.227518 -0.137074 -0.227518 -11.9457 ENERGY: 469 2446.0365 516.2024 0.0000 0.0000 -31151.3769 -31413.3475 0.0000 0.0000 0.0000 -59602.4855 0.0000 -59602.4855 -59602.4855 0.0000 -16.9115 -16.9115 55000000.0000 -16.9115 -16.9115 PRESSURE: 470 -14.619 0.328107 -0.118563 0.328107 -23.9561 -0.147636 -0.118563 -0.147636 -11.6121 GPRESSURE: 470 -14.619 0.328107 -0.118563 0.328107 -23.9561 -0.147636 -0.118563 -0.147636 -11.6121 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470 2431.6978 515.4632 0.0000 0.0000 -31297.1966 -31400.0335 0.0000 0.0000 0.0000 -59750.0691 0.0000 -59750.0691 -59750.0691 0.0000 -16.7291 -16.7291 55000000.0000 -16.7291 -16.7291 PRESSURE: 471 -12.4098 -0.337673 -0.14035 -0.337673 -22.916 0.0599365 -0.14035 0.0599365 -10.2963 GPRESSURE: 471 -12.4098 -0.337673 -0.14035 -0.337673 -22.916 0.0599365 -0.14035 0.0599365 -10.2963 ENERGY: 471 2412.8604 533.7464 0.0000 0.0000 -31611.1869 -31158.7999 0.0000 0.0000 0.0000 -59823.3799 0.0000 -59823.3799 -59823.3799 0.0000 -15.2074 -15.2074 55000000.0000 -15.2074 -15.2074 PRESSURE: 472 39.301 -26.1819 -10.0452 -26.1819 -0.286083 7.17155 -10.0452 7.17155 0.229733 GPRESSURE: 472 39.301 -26.1819 -10.0452 -26.1819 -0.286083 7.17155 -10.0452 7.17155 0.229733 ENERGY: 472 2415.2756 648.8537 0.0000 0.0000 -32354.2813 -25768.9176 0.0000 0.0000 0.0000 -55059.0697 0.0000 -55059.0697 -55059.0697 0.0000 13.0816 13.0816 55000000.0000 13.0816 13.0816 BRACKET: 0.103824 4764.31 -6803.66 4092.15 273078 PRESSURE: 473 -13.4868 0.00568419 -0.109921 0.00568419 -23.4683 -0.0308995 -0.109921 -0.0308995 -10.8374 GPRESSURE: 473 -13.4868 0.00568419 -0.109921 0.00568419 -23.4683 -0.0308995 -0.109921 -0.0308995 -10.8374 ENERGY: 473 2417.6077 524.8210 0.0000 0.0000 -31504.2206 -31279.9689 0.0000 0.0000 0.0000 -59841.7608 0.0000 -59841.7608 -59841.7608 0.0000 -15.9308 -15.9308 55000000.0000 -15.9308 -15.9308 BRACKET: 0.0346079 91.6917 -6803.66 -596.016 4092.15 PRESSURE: 474 -13.367 -0.0307309 -0.111851 -0.0307309 -23.4081 -0.0207063 -0.111851 -0.0207063 -10.7713 GPRESSURE: 474 -13.367 -0.0307309 -0.111851 -0.0307309 -23.4081 -0.0207063 -0.111851 -0.0207063 -10.7713 ENERGY: 474 2416.8830 525.8594 0.0000 0.0000 -31518.4456 -31266.5594 0.0000 0.0000 0.0000 -59842.2626 0.0000 -59842.2626 -59842.2626 0.0000 -15.8488 -15.8488 55000000.0000 -15.8488 -15.8488 BRACKET: 0.0114017 18.8827 -596.016 -52.3271 4092.15 PRESSURE: 475 -13.2864 -0.0554666 -0.11336 -0.0554666 -23.3674 -0.0138963 -0.11336 -0.0138963 -10.7279 GPRESSURE: 475 -13.2864 -0.0554666 -0.11336 -0.0554666 -23.3674 -0.0138963 -0.11336 -0.0138963 -10.7279 ENERGY: 475 2416.4322 526.5522 0.0000 0.0000 -31527.5973 -31257.5242 0.0000 0.0000 0.0000 -59842.1370 0.0000 -59842.1370 -59842.1370 0.0000 -15.7939 -15.7939 55000000.0000 -15.7939 -15.7939 BRACKET: 0.00252508 0.501843 -596.016 -52.3271 308.659 PRESSURE: 476 -13.3554 -0.0342642 -0.112058 -0.0342642 -23.4023 -0.0197278 -0.112058 -0.0197278 -10.765 GPRESSURE: 476 -13.3554 -0.0342642 -0.112058 -0.0342642 -23.4023 -0.0197278 -0.112058 -0.0197278 -10.765 ENERGY: 476 2416.8167 525.9589 0.0000 0.0000 -31519.7768 -31265.2652 0.0000 0.0000 0.0000 -59842.2664 0.0000 -59842.2664 -59842.2664 0.0000 -15.8409 -15.8409 55000000.0000 -15.8409 -15.8409 BRACKET: 0.000986297 0.129361 -52.3271 -0.372102 308.659 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.86503 PRESSURE: 477 -13.4738 0.0835312 -0.0579018 0.0835312 -23.4464 -0.0599933 -0.0579018 -0.0599933 -10.6471 GPRESSURE: 477 -13.4738 0.0835312 -0.0579018 0.0835312 -23.4464 -0.0599933 -0.0579018 -0.0599933 -10.6471 ENERGY: 477 2410.0576 522.9144 0.0000 0.0000 -31563.8046 -31283.9723 0.0000 0.0000 0.0000 -59914.8049 0.0000 -59914.8049 -59914.8049 0.0000 -15.8558 -15.8558 55000000.0000 -15.8558 -15.8558 PRESSURE: 478 -13.4668 0.150402 -0.0230866 0.150402 -23.4186 -0.0838379 -0.0230866 -0.0838379 -10.4943 GPRESSURE: 478 -13.4668 0.150402 -0.0230866 0.150402 -23.4186 -0.0838379 -0.0230866 -0.0838379 -10.4943 ENERGY: 478 2403.6259 520.3126 0.0000 0.0000 -31608.9516 -31288.2312 0.0000 0.0000 0.0000 -59973.2443 0.0000 -59973.2443 -59973.2443 0.0000 -15.7932 -15.7932 55000000.0000 -15.7932 -15.7932 PRESSURE: 479 -13.1314 0.184184 0.000680197 0.184184 -23.1686 -0.0939836 0.000680197 -0.0939836 -10.0729 GPRESSURE: 479 -13.1314 0.184184 0.000680197 0.184184 -23.1686 -0.0939836 0.000680197 -0.0939836 -10.0729 ENERGY: 479 2391.7449 516.4472 0.0000 0.0000 -31702.5948 -31257.1091 0.0000 0.0000 0.0000 -60051.5118 0.0000 -60051.5118 -60051.5118 0.0000 -15.4577 -15.4577 55000000.0000 -15.4577 -15.4577 PRESSURE: 480 -11.0367 -0.0578178 -0.228652 -0.0578178 -21.6994 0.0954532 -0.228652 0.0954532 -8.47785 GPRESSURE: 480 -11.0367 -0.0578178 -0.228652 -0.0578178 -21.6994 0.0954532 -0.228652 0.0954532 -8.47785 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480 2371.9164 514.1261 0.0000 0.0000 -31903.5084 -30996.6242 0.0000 0.0000 0.0000 -60014.0901 0.0000 -60014.0901 -60014.0901 0.0000 -13.7380 -13.7380 55000000.0000 -13.7380 -13.7380 BRACKET: 0.0258588 78.2674 -12045 -6030.1 13112.7 PRESSURE: 481 -12.6096 0.144029 -0.0255226 0.144029 -22.8068 -0.0677554 -0.0255226 -0.0677554 -9.63698 GPRESSURE: 481 -12.6096 0.144029 -0.0255226 0.144029 -22.8068 -0.0677554 -0.0255226 -0.0677554 -9.63698 ENERGY: 481 2383.8449 514.7517 0.0000 0.0000 -31774.3186 -31197.9561 0.0000 0.0000 0.0000 -60073.6781 0.0000 -60073.6781 -60073.6781 0.0000 -15.0178 -15.0178 55000000.0000 -15.0178 -15.0178 BRACKET: 0.0172392 59.588 -6030.1 -760.698 13112.7 PRESSURE: 482 -12.4942 0.131807 -0.0349872 0.131807 -22.7269 -0.0594599 -0.0349872 -0.0594599 -9.54802 GPRESSURE: 482 -12.4942 0.131807 -0.0349872 0.131807 -22.7269 -0.0594599 -0.0349872 -0.0594599 -9.54802 ENERGY: 482 2382.5576 514.5585 0.0000 0.0000 -31786.9027 -31184.1530 0.0000 0.0000 0.0000 -60073.9395 0.0000 -60073.9395 -60073.9395 0.0000 -14.9231 -14.9231 55000000.0000 -14.9231 -14.9231 BRACKET: 0.0109012 59.8494 -760.698 289.914 13112.7 PRESSURE: 483 -12.5266 0.135311 -0.0322161 0.135311 -22.7494 -0.0618607 -0.0322161 -0.0618607 -9.57284 GPRESSURE: 483 -12.5266 0.135311 -0.0322161 0.135311 -22.7494 -0.0618607 -0.0322161 -0.0618607 -9.57284 ENERGY: 483 2382.9078 514.6085 0.0000 0.0000 -31783.4519 -31188.0466 0.0000 0.0000 0.0000 -60073.9822 0.0000 -60073.9822 -60073.9822 0.0000 -14.9496 -14.9496 55000000.0000 -14.9496 -14.9496 BRACKET: 0.00109012 0.304142 -760.698 -2.93074 289.914 PRESSURE: 484 -12.5234 0.134967 -0.0324871 0.134967 -22.7472 -0.0616247 -0.0324871 -0.0616247 -9.57037 GPRESSURE: 484 -12.5234 0.134967 -0.0324871 0.134967 -22.7472 -0.0616247 -0.0324871 -0.0616247 -9.57037 ENERGY: 484 2382.8727 514.6034 0.0000 0.0000 -31783.7967 -31187.6612 0.0000 0.0000 0.0000 -60073.9819 0.0000 -60073.9819 -60073.9819 0.0000 -14.9470 -14.9470 55000000.0000 -14.9470 -14.9470 BRACKET: 0.000821652 0.304142 -760.698 -2.93074 26.1665 PRESSURE: 485 -12.5263 0.135277 -0.0322434 0.135277 -22.7492 -0.061837 -0.0322434 -0.061837 -9.57259 GPRESSURE: 485 -12.5263 0.135277 -0.0322434 0.135277 -22.7492 -0.061837 -0.0322434 -0.061837 -9.57259 ENERGY: 485 2382.9043 514.6080 0.0000 0.0000 -31783.4866 -31188.0078 0.0000 0.0000 0.0000 -60073.9822 0.0000 -60073.9822 -60073.9822 0.0000 -14.9494 -14.9494 55000000.0000 -14.9494 -14.9494 BRACKET: 2.98297e-05 0.000350861 -2.93074 -0.00117781 26.1665 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.28303 PRESSURE: 486 -12.7031 0.299954 -0.0771361 0.299954 -22.8763 -0.113672 -0.0771361 -0.113672 -9.49219 GPRESSURE: 486 -12.7031 0.299954 -0.0771361 0.299954 -22.8763 -0.113672 -0.0771361 -0.113672 -9.49219 ENERGY: 486 2373.1465 510.7696 0.0000 0.0000 -31812.1787 -31225.2303 0.0000 0.0000 0.0000 -60153.4930 0.0000 -60153.4930 -60153.4930 0.0000 -15.0239 -15.0239 55000000.0000 -15.0239 -15.0239 PRESSURE: 487 -12.7695 0.403479 -0.11741 0.403479 -22.8926 -0.167049 -0.11741 -0.167049 -9.37903 GPRESSURE: 487 -12.7695 0.403479 -0.11741 0.403479 -22.8926 -0.167049 -0.11741 -0.167049 -9.37903 ENERGY: 487 2364.0351 508.0478 0.0000 0.0000 -31841.9593 -31246.6038 0.0000 0.0000 0.0000 -60216.4802 0.0000 -60216.4802 -60216.4802 0.0000 -15.0137 -15.0137 55000000.0000 -15.0137 -15.0137 PRESSURE: 488 -12.6185 0.501267 -0.18613 0.501267 -22.6673 -0.276728 -0.18613 -0.276728 -9.05351 GPRESSURE: 488 -12.6185 0.501267 -0.18613 0.501267 -22.6673 -0.276728 -0.18613 -0.276728 -9.05351 ENERGY: 488 2347.7468 505.9620 0.0000 0.0000 -31904.6966 -31249.7661 0.0000 0.0000 0.0000 -60300.7539 0.0000 -60300.7539 -60300.7539 0.0000 -14.7798 -14.7798 55000000.0000 -14.7798 -14.7798 PRESSURE: 489 -11.1379 0.535149 -0.251169 0.535149 -21.3121 -0.526954 -0.251169 -0.526954 -7.97001 GPRESSURE: 489 -11.1379 0.535149 -0.251169 0.535149 -21.3121 -0.526954 -0.251169 -0.526954 -7.97001 ENERGY: 489 2322.8725 515.2366 0.0000 0.0000 -32042.4876 -31101.1409 0.0000 0.0000 0.0000 -60305.5194 0.0000 -60305.5194 -60305.5194 0.0000 -13.4733 -13.4733 55000000.0000 -13.4733 -13.4733 PRESSURE: 490 8.42397 5.98271 3.0815 5.98271 -10.4468 -0.271096 3.0815 -0.271096 -2.42373 GPRESSURE: 490 8.42397 5.98271 3.0815 5.98271 -10.4468 -0.271096 3.0815 -0.271096 -2.42373 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490 2303.6206 587.8549 0.0000 0.0000 -32369.2703 -28999.8252 0.0000 0.0000 0.0000 -58477.6200 0.0000 -58477.6200 -58477.6200 0.0000 -1.4822 -1.4822 55000000.0000 -1.4822 -1.4822 BRACKET: 0.0467453 1827.9 -7468.98 7906.39 193176 PRESSURE: 491 -12.0717 0.524341 -0.236922 0.524341 -22.1175 -0.399827 -0.236922 -0.399827 -8.56907 GPRESSURE: 491 -12.0717 0.524341 -0.236922 0.524341 -22.1175 -0.399827 -0.236922 -0.399827 -8.56907 ENERGY: 491 2333.5681 508.5348 0.0000 0.0000 -31974.1287 -31200.6551 0.0000 0.0000 0.0000 -60332.6809 0.0000 -60332.6809 -60332.6809 0.0000 -14.2528 -14.2528 55000000.0000 -14.2528 -14.2528 BRACKET: 0.0155818 31.927 -7468.98 -284.208 7906.39 PRESSURE: 492 -11.9989 0.524783 -0.240145 0.524783 -22.0503 -0.411927 -0.240145 -0.411927 -8.51598 GPRESSURE: 492 -11.9989 0.524783 -0.240145 0.524783 -22.0503 -0.411927 -0.240145 -0.411927 -8.51598 ENERGY: 492 2332.3920 509.0182 0.0000 0.0000 -31980.7950 -31193.2373 0.0000 0.0000 0.0000 -60332.6222 0.0000 -60332.6222 -60332.6222 0.0000 -14.1884 -14.1884 55000000.0000 -14.1884 -14.1884 BRACKET: 0.0088311 31.927 -7468.98 -284.208 443.183 PRESSURE: 493 -12.0437 0.524518 -0.238224 0.524518 -22.0915 -0.404557 -0.238224 -0.404557 -8.54842 GPRESSURE: 493 -12.0437 0.524518 -0.238224 0.524518 -22.0915 -0.404557 -0.238224 -0.404557 -8.54842 ENERGY: 493 2333.1042 508.7194 0.0000 0.0000 -31976.7379 -31197.8084 0.0000 0.0000 0.0000 -60332.7228 0.0000 -60332.7228 -60332.7228 0.0000 -14.2279 -14.2279 55000000.0000 -14.2279 -14.2279 BRACKET: 0.000750074 0.100641 -284.208 -0.814644 443.183 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.167 PRESSURE: 494 -12.3787 0.497932 -0.171208 0.497932 -22.1993 -0.406502 -0.171208 -0.406502 -8.54151 GPRESSURE: 494 -12.3787 0.497932 -0.171208 0.497932 -22.1993 -0.406502 -0.171208 -0.406502 -8.54151 ENERGY: 494 2325.3297 507.8672 0.0000 0.0000 -31994.6921 -31245.4217 0.0000 0.0000 0.0000 -60406.9170 0.0000 -60406.9170 -60406.9170 0.0000 -14.3732 -14.3732 55000000.0000 -14.3732 -14.3732 PRESSURE: 495 -12.5818 0.501682 -0.117773 0.501682 -22.2171 -0.41699 -0.117773 -0.41699 -8.49147 GPRESSURE: 495 -12.5818 0.501682 -0.117773 0.501682 -22.2171 -0.41699 -0.117773 -0.41699 -8.49147 ENERGY: 495 2317.9667 507.4918 0.0000 0.0000 -32014.0147 -31276.3661 0.0000 0.0000 0.0000 -60464.9222 0.0000 -60464.9222 -60464.9222 0.0000 -14.4301 -14.4301 55000000.0000 -14.4301 -14.4301 PRESSURE: 496 -12.6273 0.551459 -0.013808 0.551459 -21.9732 -0.466176 -0.013808 -0.466176 -8.26712 GPRESSURE: 496 -12.6273 0.551459 -0.013808 0.551459 -21.9732 -0.466176 -0.013808 -0.466176 -8.26712 ENERGY: 496 2304.4739 508.1729 0.0000 0.0000 -32056.9941 -31290.2786 0.0000 0.0000 0.0000 -60534.6259 0.0000 -60534.6259 -60534.6259 0.0000 -14.2892 -14.2892 55000000.0000 -14.2892 -14.2892 PRESSURE: 497 -10.8903 0.309686 0.497966 0.309686 -19.5355 -0.835896 0.497966 -0.835896 -7.22005 GPRESSURE: 497 -10.8903 0.309686 0.497966 0.309686 -19.5355 -0.835896 0.497966 -0.835896 -7.22005 ENERGY: 497 2282.4089 515.2683 0.0000 0.0000 -32162.8227 -31039.0029 0.0000 0.0000 0.0000 -60404.1483 0.0000 -60404.1483 -60404.1483 0.0000 -12.5486 -12.5486 55000000.0000 -12.5486 -12.5486 BRACKET: 0.0229593 130.478 -13149.7 -4864.8 29527.7 PRESSURE: 498 -12.5226 0.568279 0.0337614 0.568279 -21.7755 -0.497458 0.0337614 -0.497458 -8.14257 GPRESSURE: 498 -12.5226 0.568279 0.0337614 0.568279 -21.7755 -0.497458 0.0337614 -0.497458 -8.14257 ENERGY: 498 2299.9781 508.8935 0.0000 0.0000 -32074.1383 -31278.0427 0.0000 0.0000 0.0000 -60543.3093 0.0000 -60543.3093 -60543.3093 0.0000 -14.1469 -14.1469 55000000.0000 -14.1469 -14.1469 BRACKET: 0.0153062 139.161 -4864.8 -1295.19 29527.7 PRESSURE: 499 -12.452 0.572943 0.0587532 0.572943 -21.6628 -0.514751 0.0587532 -0.514751 -8.07835 GPRESSURE: 499 -12.452 0.572943 0.0587532 0.572943 -21.6628 -0.514751 0.0587532 -0.514751 -8.07835 ENERGY: 499 2298.0237 509.3005 0.0000 0.0000 -32082.1431 -31268.9989 0.0000 0.0000 0.0000 -60543.8178 0.0000 -60543.8178 -60543.8178 0.0000 -14.0644 -14.0644 55000000.0000 -14.0644 -14.0644 BRACKET: 0.0125256 139.669 -1295.19 507.489 29527.7 PRESSURE: 500 -12.4731 0.5719 0.0515424 0.5719 -21.6957 -0.509718 0.0515424 -0.509718 -8.09671 GPRESSURE: 500 -12.4731 0.5719 0.0515424 0.5719 -21.6957 -0.509718 0.0515424 -0.509718 -8.09671 Info: Benchmark time: 1 CPUs 0.0362793 s/step 0.00419899 days/ns 8716 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 2298.5623 509.1823 0.0000 0.0000 -32079.9014 -31271.7475 0.0000 0.0000 0.0000 -60543.9043 0.0000 -60543.9043 -60543.9043 0.0000 -14.0885 -14.0885 55000000.0000 -14.0885 -14.0885 BRACKET: 0.00125256 0.594973 -1295.19 -8.01121 507.489 PRESSURE: 501 -12.4711 0.572014 0.0522541 0.572014 -21.6925 -0.510213 0.0522541 -0.510213 -8.09489 GPRESSURE: 501 -12.4711 0.572014 0.0522541 0.572014 -21.6925 -0.510213 0.0522541 -0.510213 -8.09489 ENERGY: 501 2298.5083 509.1939 0.0000 0.0000 -32080.1250 -31271.4809 0.0000 0.0000 0.0000 -60543.9037 0.0000 -60543.9037 -60543.9037 0.0000 -14.0861 -14.0861 55000000.0000 -14.0861 -14.0861 BRACKET: 0.000939388 0.594973 -1295.19 -8.01121 43.0066 PRESSURE: 502 -12.4728 0.571918 0.051654 0.571918 -21.6952 -0.509795 0.051654 -0.509795 -8.09643 GPRESSURE: 502 -12.4728 0.571918 0.051654 0.571918 -21.6952 -0.509795 0.051654 -0.509795 -8.09643 ENERGY: 502 2298.5538 509.1841 0.0000 0.0000 -32079.9365 -31271.7057 0.0000 0.0000 0.0000 -60543.9043 0.0000 -60543.9043 -60543.9043 0.0000 -14.0882 -14.0882 55000000.0000 -14.0882 -14.0882 BRACKET: 3.47965e-05 0.000630435 -8.01121 -0.00460472 43.0066 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.5887 PRESSURE: 503 -12.8365 0.400186 0.0511218 0.400186 -21.725 -0.541795 0.0511218 -0.541795 -8.13309 GPRESSURE: 503 -12.8365 0.400186 0.0511218 0.400186 -21.725 -0.541795 0.0511218 -0.541795 -8.13309 ENERGY: 503 2290.5895 506.7793 0.0000 0.0000 -32097.2326 -31314.8580 0.0000 0.0000 0.0000 -60614.7217 0.0000 -60614.7217 -60614.7217 0.0000 -14.2315 -14.2315 55000000.0000 -14.2315 -14.2315 PRESSURE: 504 -12.9712 0.23053 0.0884655 0.23053 -21.6 -0.583903 0.0884655 -0.583903 -8.13194 GPRESSURE: 504 -12.9712 0.23053 0.0884655 0.23053 -21.6 -0.583903 0.0884655 -0.583903 -8.13194 ENERGY: 504 2283.1833 505.1436 0.0000 0.0000 -32116.4409 -31331.0145 0.0000 0.0000 0.0000 -60659.1284 0.0000 -60659.1284 -60659.1284 0.0000 -14.2344 -14.2344 55000000.0000 -14.2344 -14.2344 PRESSURE: 505 -12.578 -0.354838 0.30687 -0.354838 -20.7121 -0.761679 0.30687 -0.761679 -8.00068 GPRESSURE: 505 -12.578 -0.354838 0.30687 -0.354838 -20.7121 -0.761679 0.30687 -0.761679 -8.00068 ENERGY: 505 2270.0477 504.1632 0.0000 0.0000 -32160.8568 -31271.5330 0.0000 0.0000 0.0000 -60658.1789 0.0000 -60658.1789 -60658.1789 0.0000 -13.7636 -13.7636 55000000.0000 -13.7636 -13.7636 BRACKET: 0.00984784 44.4067 -17477 -9517.78 11905.4 PRESSURE: 506 -12.8981 0.00745538 0.166756 0.00745538 -21.2923 -0.649456 0.166756 -0.649456 -8.09088 GPRESSURE: 506 -12.8981 0.00745538 0.166756 0.00745538 -21.2923 -0.649456 0.166756 -0.649456 -8.09088 ENERGY: 506 2276.4342 504.2803 0.0000 0.0000 -32137.2902 -31319.3222 0.0000 0.0000 0.0000 -60675.8980 0.0000 -60675.8980 -60675.8980 0.0000 -14.0938 -14.0938 55000000.0000 -14.0938 -14.0938 BRACKET: 0.00656523 17.7191 -9517.78 -526.207 11905.4 PRESSURE: 507 -12.8782 -0.0212722 0.177659 -0.0212722 -21.2479 -0.658266 0.177659 -0.658266 -8.08418 GPRESSURE: 507 -12.8782 -0.0212722 0.177659 -0.0212722 -21.2479 -0.658266 0.177659 -0.658266 -8.08418 ENERGY: 507 2275.7696 504.2333 0.0000 0.0000 -32139.5502 -31316.3504 0.0000 0.0000 0.0000 -60675.8976 0.0000 -60675.8976 -60675.8976 0.0000 -14.0701 -14.0701 55000000.0000 -14.0701 -14.0701 BRACKET: 0.00356665 16.7696 -9517.78 -526.207 533.653 PRESSURE: 508 -12.8885 -0.0067133 0.172123 -0.0067133 -21.2705 -0.653797 0.172123 -0.653797 -8.0876 GPRESSURE: 508 -12.8885 -0.0067133 0.172123 -0.0067133 -21.2705 -0.653797 0.172123 -0.653797 -8.0876 ENERGY: 508 2276.1019 504.2559 0.0000 0.0000 -32138.4153 -31317.8844 0.0000 0.0000 0.0000 -60675.9420 0.0000 -60675.9420 -60675.9420 0.0000 -14.0822 -14.0822 55000000.0000 -14.0822 -14.0822 BRACKET: 0.000333175 0.0443158 -526.207 -1.31821 533.653 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.68838 PRESSURE: 509 -13.0911 0.173279 0.149661 0.173279 -21.6167 -0.524696 0.149661 -0.524696 -8.23666 GPRESSURE: 509 -13.0911 0.173279 0.149661 0.173279 -21.6167 -0.524696 0.149661 -0.524696 -8.23666 ENERGY: 509 2268.1218 502.1396 0.0000 0.0000 -32158.7386 -31376.6819 0.0000 0.0000 0.0000 -60765.1591 0.0000 -60765.1591 -60765.1591 0.0000 -14.3148 -14.3148 55000000.0000 -14.3148 -14.3148 PRESSURE: 510 -13.1627 0.354908 0.145771 0.354908 -21.8309 -0.411885 0.145771 -0.411885 -8.33248 GPRESSURE: 510 -13.1627 0.354908 0.145771 0.354908 -21.8309 -0.411885 0.145771 -0.411885 -8.33248 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510 2261.1217 501.7227 0.0000 0.0000 -32181.3406 -31415.6794 0.0000 0.0000 0.0000 -60834.1757 0.0000 -60834.1757 -60834.1757 0.0000 -14.4420 -14.4420 55000000.0000 -14.4420 -14.4420 PRESSURE: 511 -12.9185 0.714153 0.1856 0.714153 -21.7916 -0.204995 0.1856 -0.204995 -8.36428 GPRESSURE: 511 -12.9185 0.714153 0.1856 0.714153 -21.7916 -0.204995 0.1856 -0.204995 -8.36428 ENERGY: 511 2250.0724 505.9346 0.0000 0.0000 -32233.9528 -31429.5168 0.0000 0.0000 0.0000 -60907.4627 0.0000 -60907.4627 -60907.4627 0.0000 -14.3581 -14.3581 55000000.0000 -14.3581 -14.3581 PRESSURE: 512 -9.51479 1.37712 0.543853 1.37712 -15.2709 1.27931 0.543853 1.27931 -7.44041 GPRESSURE: 512 -9.51479 1.37712 0.543853 1.37712 -15.2709 1.27931 0.543853 1.27931 -7.44041 ENERGY: 512 2239.8612 534.2053 0.0000 0.0000 -32375.4793 -30788.8226 0.0000 0.0000 0.0000 -60390.2353 0.0000 -60390.2353 -60390.2353 0.0000 -10.7420 -10.7420 55000000.0000 -10.7420 -10.7420 BRACKET: 0.0162296 517.227 -21810 -4069.17 170105 PRESSURE: 513 -12.7976 0.786522 0.201774 0.786522 -21.6827 -0.158762 0.201774 -0.158762 -8.34319 GPRESSURE: 513 -12.7976 0.786522 0.201774 0.786522 -21.6827 -0.158762 0.201774 -0.158762 -8.34319 ENERGY: 513 2248.3363 507.5775 0.0000 0.0000 -32245.7638 -31419.4492 0.0000 0.0000 0.0000 -60909.2993 0.0000 -60909.2993 -60909.2993 0.0000 -14.2745 -14.2745 55000000.0000 -14.2745 -14.2745 BRACKET: 0.0108198 519.064 -4069.17 796.22 170105 PRESSURE: 514 -12.8188 0.774945 0.198983 0.774945 -21.7031 -0.166464 0.198983 -0.166464 -8.34722 GPRESSURE: 514 -12.8188 0.774945 0.198983 0.774945 -21.7031 -0.166464 0.198983 -0.166464 -8.34722 ENERGY: 514 2248.6028 507.2974 0.0000 0.0000 -32243.8475 -31421.4177 0.0000 0.0000 0.0000 -60909.3650 0.0000 -60909.3650 -60909.3650 0.0000 -14.2897 -14.2897 55000000.0000 -14.2897 -14.2897 BRACKET: 0.00108198 1.90231 -4069.17 -31.3865 796.22 PRESSURE: 515 -12.8167 0.776103 0.199258 0.776103 -21.7011 -0.1657 0.199258 -0.1657 -8.34683 GPRESSURE: 515 -12.8167 0.776103 0.199258 0.776103 -21.7011 -0.1657 0.199258 -0.1657 -8.34683 ENERGY: 515 2248.5760 507.3251 0.0000 0.0000 -32244.0386 -31421.2273 0.0000 0.0000 0.0000 -60909.3648 0.0000 -60909.3648 -60909.3648 0.0000 -14.2882 -14.2882 55000000.0000 -14.2882 -14.2882 BRACKET: 0.000926512 1.90231 -4069.17 -31.3865 50.4097 PRESSURE: 516 -12.818 0.77539 0.199088 0.77539 -21.7024 -0.166171 0.199088 -0.166171 -8.34707 GPRESSURE: 516 -12.818 0.77539 0.199088 0.77539 -21.7024 -0.166171 0.199088 -0.166171 -8.34707 ENERGY: 516 2248.5925 507.3080 0.0000 0.0000 -32243.9208 -31421.3448 0.0000 0.0000 0.0000 -60909.3651 0.0000 -60909.3651 -60909.3651 0.0000 -14.2891 -14.2891 55000000.0000 -14.2891 -14.2891 BRACKET: 1.72738e-05 0.000268112 -31.3865 -0.0116875 50.4097 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.42473 PRESSURE: 517 -12.9735 0.846629 0.235891 0.846629 -21.8941 -0.0487481 0.235891 -0.0487481 -8.46017 GPRESSURE: 517 -12.9735 0.846629 0.235891 0.846629 -21.8941 -0.0487481 0.235891 -0.0487481 -8.46017 ENERGY: 517 2244.3941 507.6296 0.0000 0.0000 -32267.8864 -31459.0337 0.0000 0.0000 0.0000 -60974.8963 0.0000 -60974.8963 -60974.8963 0.0000 -14.4426 -14.4426 55000000.0000 -14.4426 -14.4426 PRESSURE: 518 -13.0243 0.897597 0.298335 0.897597 -21.8005 0.0934326 0.298335 0.0934326 -8.52611 GPRESSURE: 518 -13.0243 0.897597 0.298335 0.897597 -21.8005 0.0934326 0.298335 0.0934326 -8.52611 ENERGY: 518 2240.7227 508.7878 0.0000 0.0000 -32294.0690 -31468.5966 0.0000 0.0000 0.0000 -61013.1550 0.0000 -61013.1550 -61013.1550 0.0000 -14.4503 -14.4503 55000000.0000 -14.4503 -14.4503 PRESSURE: 519 -12.824 0.970406 0.505476 0.970406 -20.3393 0.635228 0.505476 0.635228 -8.45206 GPRESSURE: 519 -12.824 0.970406 0.505476 0.970406 -20.3393 0.635228 0.505476 0.635228 -8.45206 ENERGY: 519 2234.9667 513.6019 0.0000 0.0000 -32353.4458 -31373.2782 0.0000 0.0000 0.0000 -60978.1555 0.0000 -60978.1555 -60978.1555 0.0000 -13.8718 -13.8718 55000000.0000 -13.8718 -13.8718 BRACKET: 0.00977098 38.2587 -16033.8 -7204.2 22085.5 PRESSURE: 520 -13.0085 0.920722 0.345081 0.920722 -21.592 0.200352 0.345081 0.200352 -8.53781 GPRESSURE: 520 -13.0085 0.920722 0.345081 0.920722 -21.592 0.200352 0.345081 0.200352 -8.53781 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520 2238.8577 509.8269 0.0000 0.0000 -32310.0965 -31459.6540 0.0000 0.0000 0.0000 -61021.0659 0.0000 -61021.0659 -61021.0659 0.0000 -14.3794 -14.3794 55000000.0000 -14.3794 -14.3794 BRACKET: 0.00651399 42.9104 -7204.2 -1089.79 22085.5 PRESSURE: 521 -12.9995 0.926027 0.358078 0.926027 -21.5189 0.231333 0.358078 0.231333 -8.53724 GPRESSURE: 521 -12.9995 0.926027 0.358078 0.926027 -21.5189 0.231333 0.358078 0.231333 -8.53724 ENERGY: 521 2238.4200 510.1283 0.0000 0.0000 -32314.2095 -31455.5151 0.0000 0.0000 0.0000 -61021.1763 0.0000 -61021.1763 -61021.1763 0.0000 -14.3519 -14.3519 55000000.0000 -14.3519 -14.3519 BRACKET: 0.00464838 43.0207 -1089.79 630.319 22085.5 PRESSURE: 522 -13.003 0.924117 0.353293 0.924117 -21.5465 0.219849 0.353293 0.219849 -8.53762 GPRESSURE: 522 -13.003 0.924117 0.353293 0.924117 -21.5465 0.219849 0.353293 0.219849 -8.53762 ENERGY: 522 2238.5777 510.0169 0.0000 0.0000 -32312.7102 -31457.1133 0.0000 0.0000 0.0000 -61021.2289 0.0000 -61021.2289 -61021.2289 0.0000 -14.3624 -14.3624 55000000.0000 -14.3624 -14.3624 BRACKET: 0.000464838 0.162971 -1089.79 -5.11244 630.319 PRESSURE: 523 -13.0027 0.924309 0.353768 0.924309 -21.5438 0.220985 0.353768 0.220985 -8.53759 GPRESSURE: 523 -13.0027 0.924309 0.353768 0.924309 -21.5438 0.220985 0.353768 0.220985 -8.53759 ENERGY: 523 2238.5619 510.0279 0.0000 0.0000 -32312.8598 -31456.9584 0.0000 0.0000 0.0000 -61021.2284 0.0000 -61021.2284 -61021.2284 0.0000 -14.3614 -14.3614 55000000.0000 -14.3614 -14.3614 BRACKET: 0.000312899 0.162971 -1089.79 -5.11244 57.8638 PRESSURE: 524 -13.003 0.924136 0.35334 0.924136 -21.5462 0.219962 0.35334 0.219962 -8.53761 GPRESSURE: 524 -13.003 0.924136 0.35334 0.924136 -21.5462 0.219962 0.35334 0.219962 -8.53761 ENERGY: 524 2238.5762 510.0180 0.0000 0.0000 -32312.7251 -31457.0978 0.0000 0.0000 0.0000 -61021.2289 0.0000 -61021.2289 -61021.2289 0.0000 -14.3623 -14.3623 55000000.0000 -14.3623 -14.3623 BRACKET: 1.68821e-05 0.000448429 -5.11244 1.1798 57.8638 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.62647 PRESSURE: 525 -13.0717 1.00293 0.497621 1.00293 -21.886 0.259249 0.497621 0.259249 -8.6249 GPRESSURE: 525 -13.0717 1.00293 0.497621 1.00293 -21.886 0.259249 0.497621 0.259249 -8.6249 ENERGY: 525 2233.9252 509.6927 0.0000 0.0000 -32341.5173 -31498.4399 0.0000 0.0000 0.0000 -61096.3393 0.0000 -61096.3393 -61096.3393 0.0000 -14.5275 -14.5275 55000000.0000 -14.5275 -14.5275 PRESSURE: 526 -12.9395 1.13743 0.716326 1.13743 -21.9879 0.387751 0.716326 0.387751 -8.59309 GPRESSURE: 526 -12.9395 1.13743 0.716326 1.13743 -21.9879 0.387751 0.716326 0.387751 -8.59309 ENERGY: 526 2229.9557 510.4007 0.0000 0.0000 -32373.1724 -31504.1869 0.0000 0.0000 0.0000 -61137.0030 0.0000 -61137.0030 -61137.0030 0.0000 -14.5068 -14.5068 55000000.0000 -14.5068 -14.5068 PRESSURE: 527 -11.6594 2.04929 1.70907 2.04929 -20.9538 1.37674 1.70907 1.37674 -7.82964 GPRESSURE: 527 -11.6594 2.04929 1.70907 2.04929 -20.9538 1.37674 1.70907 1.37674 -7.82964 ENERGY: 527 2224.0672 514.9030 0.0000 0.0000 -32445.3836 -31324.8826 0.0000 0.0000 0.0000 -61031.2960 0.0000 -61031.2960 -61031.2960 0.0000 -13.4809 -13.4809 55000000.0000 -13.4809 -13.4809 BRACKET: 0.00747105 105.707 -23807 -7891.41 65432.5 PRESSURE: 528 -12.8606 1.19303 0.795447 1.19303 -21.966 0.447874 0.795447 0.447874 -8.55608 GPRESSURE: 528 -12.8606 1.19303 0.795447 1.19303 -21.966 0.447874 0.795447 0.447874 -8.55608 ENERGY: 528 2228.9973 510.7702 0.0000 0.0000 -32382.2546 -31497.9976 0.0000 0.0000 0.0000 -61140.4847 0.0000 -61140.4847 -61140.4847 0.0000 -14.4609 -14.4609 55000000.0000 -14.4609 -14.4609 BRACKET: 0.0049807 109.189 -7891.41 -2299.92 65432.5 PRESSURE: 529 -12.7988 1.23495 0.851911 1.23495 -21.9385 0.494056 0.851911 0.494056 -8.52448 GPRESSURE: 529 -12.7988 1.23495 0.851911 1.23495 -21.9385 0.494056 0.851911 0.494056 -8.52448 ENERGY: 529 2228.4123 511.0454 0.0000 0.0000 -32388.1614 -31491.9243 0.0000 0.0000 0.0000 -61140.6281 0.0000 -61140.6281 -61140.6281 0.0000 -14.4206 -14.4206 55000000.0000 -14.4206 -14.4206 BRACKET: 0.0043057 109.332 -2299.92 1695.58 65432.5 PRESSURE: 530 -12.8258 1.21675 0.827697 1.21675 -21.9513 0.473943 0.827697 0.473943 -8.5385 GPRESSURE: 530 -12.8258 1.21675 0.827697 1.21675 -21.9513 0.473943 0.827697 0.473943 -8.5385 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530 2228.6543 510.9266 0.0000 0.0000 -32385.6820 -31494.6768 0.0000 0.0000 0.0000 -61140.7779 0.0000 -61140.7779 -61140.7779 0.0000 -14.4386 -14.4386 55000000.0000 -14.4386 -14.4386 BRACKET: 0.00043057 0.293162 -2299.92 -19.343 1695.58 PRESSURE: 531 -12.8232 1.21852 0.830078 1.21852 -21.9502 0.4759 0.830078 0.4759 -8.53715 GPRESSURE: 531 -12.8232 1.21852 0.830078 1.21852 -21.9502 0.4759 0.830078 0.4759 -8.53715 ENERGY: 531 2228.6299 510.9383 0.0000 0.0000 -32385.9292 -31494.4157 0.0000 0.0000 0.0000 -61140.7767 0.0000 -61140.7767 -61140.7767 0.0000 -14.4368 -14.4368 55000000.0000 -14.4368 -14.4368 BRACKET: 0.000268615 0.293162 -2299.92 -19.343 149.149 PRESSURE: 532 -12.8255 1.21695 0.82797 1.21695 -21.9512 0.474167 0.82797 0.474167 -8.53834 GPRESSURE: 532 -12.8255 1.21695 0.82797 1.21695 -21.9512 0.474167 0.82797 0.474167 -8.53834 ENERGY: 532 2228.6515 510.9280 0.0000 0.0000 -32385.7104 -31494.6470 0.0000 0.0000 0.0000 -61140.7779 0.0000 -61140.7779 -61140.7779 0.0000 -14.4384 -14.4384 55000000.0000 -14.4384 -14.4384 BRACKET: 1.7995e-05 0.00118699 -19.343 -0.020256 149.149 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.24489 PRESSURE: 533 -12.7534 1.19974 0.880177 1.19974 -22.2916 0.412489 0.880177 0.412489 -8.6916 GPRESSURE: 533 -12.7534 1.19974 0.880177 1.19974 -22.2916 0.412489 0.880177 0.412489 -8.6916 ENERGY: 533 2223.6119 509.1984 0.0000 0.0000 -32411.0757 -31532.5270 0.0000 0.0000 0.0000 -61210.7924 0.0000 -61210.7924 -61210.7924 0.0000 -14.5789 -14.5789 55000000.0000 -14.5789 -14.5789 PRESSURE: 534 -12.5346 1.17073 0.91918 1.17073 -22.4181 0.386212 0.91918 0.386212 -8.79466 GPRESSURE: 534 -12.5346 1.17073 0.91918 1.17073 -22.4181 0.386212 0.91918 0.386212 -8.79466 ENERGY: 534 2219.2255 508.4570 0.0000 0.0000 -32438.4510 -31544.1859 0.0000 0.0000 0.0000 -61254.9543 0.0000 -61254.9543 -61254.9543 0.0000 -14.5825 -14.5825 55000000.0000 -14.5825 -14.5825 PRESSURE: 535 -11.5521 1.11468 0.93909 1.11468 -22.1955 0.390331 0.93909 0.390331 -8.84274 GPRESSURE: 535 -11.5521 1.11468 0.93909 1.11468 -22.1955 0.390331 0.93909 0.390331 -8.84274 ENERGY: 535 2212.4140 509.9205 0.0000 0.0000 -32498.9560 -31494.1053 0.0000 0.0000 0.0000 -61270.7268 0.0000 -61270.7268 -61270.7268 0.0000 -14.1968 -14.1968 55000000.0000 -14.1968 -14.1968 PRESSURE: 536 -5.70554 1.70639 0.542889 1.70639 -18.5399 0.592241 0.542889 0.592241 -8.13847 GPRESSURE: 536 -5.70554 1.70639 0.542889 1.70639 -18.5399 0.592241 0.542889 0.592241 -8.13847 ENERGY: 536 2206.6567 524.4835 0.0000 0.0000 -32642.2988 -30891.7962 0.0000 0.0000 0.0000 -60802.9548 0.0000 -60802.9548 -60802.9548 0.0000 -10.7947 -10.7947 55000000.0000 -10.7947 -10.7947 BRACKET: 0.0157351 467.772 -12350.9 7287.09 105262 PRESSURE: 537 -11.9971 1.13054 0.94263 1.13054 -22.3432 0.38206 0.94263 0.38206 -8.85104 GPRESSURE: 537 -11.9971 1.13054 0.94263 1.13054 -22.3432 0.38206 0.94263 0.38206 -8.85104 ENERGY: 537 2214.5257 508.9550 0.0000 0.0000 -32476.6855 -31523.7568 0.0000 0.0000 0.0000 -61276.9615 0.0000 -61276.9615 -61276.9615 0.0000 -14.3971 -14.3971 55000000.0000 -14.3971 -14.3971 BRACKET: 0.00524503 22.0072 -12350.9 -376.042 7287.09 PRESSURE: 538 -11.9578 1.12857 0.942871 1.12857 -22.3319 0.382563 0.942871 0.382563 -8.85151 GPRESSURE: 538 -11.9578 1.12857 0.942871 1.12857 -22.3319 0.382563 0.942871 0.382563 -8.85151 ENERGY: 538 2214.2998 509.0296 0.0000 0.0000 -32478.8708 -31521.4235 0.0000 0.0000 0.0000 -61276.9650 0.0000 -61276.9650 -61276.9650 0.0000 -14.3804 -14.3804 55000000.0000 -14.3804 -14.3804 BRACKET: 0.00185643 6.2382 -376.042 340.797 7287.09 PRESSURE: 539 -11.9766 1.1295 0.942774 1.1295 -22.3374 0.382315 0.942774 0.382315 -8.85132 GPRESSURE: 539 -11.9766 1.1295 0.942774 1.1295 -22.3374 0.382315 0.942774 0.382315 -8.85132 ENERGY: 539 2214.4065 508.9936 0.0000 0.0000 -32477.8330 -31522.5470 0.0000 0.0000 0.0000 -61276.9799 0.0000 -61276.9799 -61276.9799 0.0000 -14.3884 -14.3884 55000000.0000 -14.3884 -14.3884 BRACKET: 0.000185643 0.0183912 -376.042 -0.4504 340.797 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.77358 PRESSURE: 540 -12.1804 0.999681 0.921173 0.999681 -22.3897 0.269828 0.921173 0.269828 -9.02105 GPRESSURE: 540 -12.1804 0.999681 0.921173 0.999681 -22.3897 0.269828 0.921173 0.269828 -9.02105 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540 2209.1205 507.4404 0.0000 0.0000 -32499.0899 -31565.6574 0.0000 0.0000 0.0000 -61348.1863 0.0000 -61348.1863 -61348.1863 0.0000 -14.5304 -14.5304 55000000.0000 -14.5304 -14.5304 PRESSURE: 541 -12.2529 0.91996 0.956144 0.91996 -22.2103 0.251962 0.956144 0.251962 -9.07826 GPRESSURE: 541 -12.2529 0.91996 0.956144 0.91996 -22.2103 0.251962 0.956144 0.251962 -9.07826 ENERGY: 541 2204.5591 506.9767 0.0000 0.0000 -32522.2703 -31578.9444 0.0000 0.0000 0.0000 -61389.6789 0.0000 -61389.6789 -61389.6789 0.0000 -14.5138 -14.5138 55000000.0000 -14.5138 -14.5138 PRESSURE: 542 -12.0881 0.789416 1.09628 0.789416 -21.0631 0.390555 1.09628 0.390555 -8.96625 GPRESSURE: 542 -12.0881 0.789416 1.09628 0.789416 -21.0631 0.390555 1.09628 0.390555 -8.96625 ENERGY: 542 2197.6081 509.2902 0.0000 0.0000 -32574.3675 -31522.0569 0.0000 0.0000 0.0000 -61389.5261 0.0000 -61389.5261 -61389.5261 0.0000 -14.0392 -14.0392 55000000.0000 -14.0392 -14.0392 BRACKET: 0.00704109 41.4926 -23602.2 -11944.4 13435.2 PRESSURE: 543 -12.2188 0.859186 1.0192 0.859186 -21.79 0.296503 1.0192 0.296503 -9.05624 GPRESSURE: 543 -12.2188 0.859186 1.0192 0.859186 -21.79 0.296503 1.0192 0.296503 -9.05624 ENERGY: 543 2200.7312 507.5925 0.0000 0.0000 -32547.2929 -31565.3029 0.0000 0.0000 0.0000 -61404.2721 0.0000 -61404.2721 -61404.2721 0.0000 -14.3550 -14.3550 55000000.0000 -14.3550 -14.3550 BRACKET: 0.00469406 14.746 -11944.4 -353.931 13435.2 PRESSURE: 544 -12.21 0.853062 1.02646 0.853062 -21.7324 0.303793 1.02646 0.303793 -9.05023 GPRESSURE: 544 -12.21 0.853062 1.02646 0.853062 -21.7324 0.303793 1.02646 0.303793 -9.05023 ENERGY: 544 2200.3861 507.7138 0.0000 0.0000 -32549.9139 -31562.3952 0.0000 0.0000 0.0000 -61404.2092 0.0000 -61404.2092 -61404.2092 0.0000 -14.3309 -14.3309 55000000.0000 -14.3309 -14.3309 BRACKET: 0.00257599 14.5932 -11944.4 -353.931 891.753 PRESSURE: 545 -12.2164 0.857449 1.02126 0.857449 -21.7739 0.298531 1.02126 0.298531 -9.05459 GPRESSURE: 545 -12.2164 0.857449 1.02126 0.857449 -21.7739 0.298531 1.02126 0.298531 -9.05459 ENERGY: 545 2200.6321 507.6260 0.0000 0.0000 -32548.0378 -31564.5042 0.0000 0.0000 0.0000 -61404.2840 0.0000 -61404.2840 -61404.2840 0.0000 -14.3483 -14.3483 55000000.0000 -14.3483 -14.3483 BRACKET: 0.000235341 0.0747711 -353.931 -1.18885 891.753 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.31411 PRESSURE: 546 -12.4971 0.753047 1.03885 0.753047 -21.8872 0.313654 1.03885 0.313654 -9.07524 GPRESSURE: 546 -12.4971 0.753047 1.03885 0.753047 -21.8872 0.313654 1.03885 0.313654 -9.07524 ENERGY: 546 2194.0031 506.0967 0.0000 0.0000 -32565.2076 -31609.8141 0.0000 0.0000 0.0000 -61474.9219 0.0000 -61474.9219 -61474.9219 0.0000 -14.4865 -14.4865 55000000.0000 -14.4865 -14.4865 PRESSURE: 547 -12.6158 0.658583 1.06386 0.658583 -21.9144 0.337153 1.06386 0.337153 -9.0402 GPRESSURE: 547 -12.6158 0.658583 1.06386 0.658583 -21.9144 0.337153 1.06386 0.337153 -9.0402 ENERGY: 547 2188.0526 505.5031 0.0000 0.0000 -32584.1531 -31636.1119 0.0000 0.0000 0.0000 -61526.7093 0.0000 -61526.7093 -61526.7093 0.0000 -14.5235 -14.5235 55000000.0000 -14.5235 -14.5235 PRESSURE: 548 -12.4633 0.459427 1.15678 0.459427 -21.7264 0.386019 1.15678 0.386019 -8.7995 GPRESSURE: 548 -12.4633 0.459427 1.15678 0.459427 -21.7264 0.386019 1.15678 0.386019 -8.7995 ENERGY: 548 2178.1785 507.1128 0.0000 0.0000 -32627.3355 -31638.4192 0.0000 0.0000 0.0000 -61580.4633 0.0000 -61580.4633 -61580.4633 0.0000 -14.3297 -14.3297 55000000.0000 -14.3297 -14.3297 PRESSURE: 549 -10.5422 -0.351885 1.78046 -0.351885 -20.2804 0.266643 1.78046 0.266643 -7.2982 GPRESSURE: 549 -10.5422 -0.351885 1.78046 -0.351885 -20.2804 0.266643 1.78046 0.266643 -7.2982 ENERGY: 549 2166.4840 521.4424 0.0000 0.0000 -32734.7665 -31411.2743 0.0000 0.0000 0.0000 -61458.1144 0.0000 -61458.1144 -61458.1144 0.0000 -12.7069 -12.7069 55000000.0000 -12.7069 -12.7069 BRACKET: 0.0147013 122.349 -17623.8 -4290.81 34337.4 PRESSURE: 550 -12.3471 0.398119 1.19481 0.398119 -21.6252 0.394436 1.19481 0.394436 -8.69579 GPRESSURE: 550 -12.3471 0.398119 1.19481 0.398119 -21.6252 0.394436 1.19481 0.394436 -8.69579 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550 2176.0853 508.1214 0.0000 0.0000 -32639.5035 -31628.3103 0.0000 0.0000 0.0000 -61583.6071 0.0000 -61583.6071 -61583.6071 0.0000 -14.2227 -14.2227 55000000.0000 -14.2227 -14.2227 BRACKET: 0.00980085 125.493 -4290.81 -695.594 34337.4 PRESSURE: 551 -12.2492 0.352232 1.22529 0.352232 -21.5436 0.398085 1.22529 0.398085 -8.6134 GPRESSURE: 551 -12.2492 0.352232 1.22529 0.352232 -21.5436 0.398085 1.22529 0.398085 -8.6134 ENERGY: 551 2174.7588 508.9482 0.0000 0.0000 -32648.0612 -31618.7573 0.0000 0.0000 0.0000 -61583.1115 0.0000 -61583.1115 -61583.1115 0.0000 -14.1354 -14.1354 55000000.0000 -14.1354 -14.1354 BRACKET: 0.00210825 3.14372 -4290.81 -695.594 1873.26 PRESSURE: 552 -12.3219 0.385955 1.20278 0.385955 -21.604 0.395639 1.20278 0.395639 -8.67425 GPRESSURE: 552 -12.3219 0.385955 1.20278 0.385955 -21.604 0.395639 1.20278 0.395639 -8.67425 ENERGY: 552 2175.7155 508.3357 0.0000 0.0000 -32641.8163 -31625.9238 0.0000 0.0000 0.0000 -61583.6889 0.0000 -61583.6889 -61583.6889 0.0000 -14.2000 -14.2000 55000000.0000 -14.2000 -14.2000 BRACKET: 0.000854734 0.577423 -695.594 -5.70439 1873.26 PRESSURE: 553 -12.315 0.382668 1.20495 0.382668 -21.5982 0.395937 1.20495 0.395937 -8.66839 GPRESSURE: 553 -12.315 0.382668 1.20495 0.382668 -21.5982 0.395937 1.20495 0.395937 -8.66839 ENERGY: 553 2175.6179 508.3943 0.0000 0.0000 -32642.4358 -31625.2599 0.0000 0.0000 0.0000 -61583.6835 0.0000 -61583.6835 -61583.6835 0.0000 -14.1939 -14.1939 55000000.0000 -14.1939 -14.1939 BRACKET: 0.000295255 0.0818785 -695.594 -5.70439 179.548 PRESSURE: 554 -12.3212 0.385625 1.20299 0.385625 -21.6034 0.395669 1.20299 0.395669 -8.67367 GPRESSURE: 554 -12.3212 0.385625 1.20299 0.385625 -21.6034 0.395669 1.20299 0.395669 -8.67367 ENERGY: 554 2175.7057 508.3415 0.0000 0.0000 -32641.8782 -31625.8579 0.0000 0.0000 0.0000 -61583.6889 0.0000 -61583.6889 -61583.6889 0.0000 -14.1994 -14.1994 55000000.0000 -14.1994 -14.1994 BRACKET: 0.000239307 0.0818785 -695.594 -5.70439 12.7932 PRESSURE: 555 -12.3217 0.385851 1.20284 0.385851 -21.6038 0.395649 1.20284 0.395649 -8.67407 GPRESSURE: 555 -12.3217 0.385851 1.20284 0.385851 -21.6038 0.395649 1.20284 0.395649 -8.67407 ENERGY: 555 2175.7125 508.3375 0.0000 0.0000 -32641.8354 -31625.9035 0.0000 0.0000 0.0000 -61583.6889 0.0000 -61583.6889 -61583.6889 0.0000 -14.1999 -14.1999 55000000.0000 -14.1999 -14.1999 BRACKET: 6.21643e-06 2.74926e-05 -5.70439 -0.00642088 12.7932 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.04643 PRESSURE: 556 -12.353 0.383043 1.18953 0.383043 -21.6864 0.363438 1.18953 0.363438 -8.66872 GPRESSURE: 556 -12.353 0.383043 1.18953 0.383043 -21.6864 0.363438 1.18953 0.363438 -8.66872 ENERGY: 556 2169.7460 506.5733 0.0000 0.0000 -32666.4521 -31649.0561 0.0000 0.0000 0.0000 -61639.1888 0.0000 -61639.1888 -61639.1888 0.0000 -14.2360 -14.2360 55000000.0000 -14.2360 -14.2360 PRESSURE: 557 -12.3241 0.369771 1.18292 0.369771 -21.7036 0.333549 1.18292 0.333549 -8.63436 GPRESSURE: 557 -12.3241 0.369771 1.18292 0.369771 -21.7036 0.333549 1.18292 0.333549 -8.63436 ENERGY: 557 2164.2362 505.4275 0.0000 0.0000 -32692.2514 -31662.4552 0.0000 0.0000 0.0000 -61685.0430 0.0000 -61685.0430 -61685.0430 0.0000 -14.2207 -14.2207 55000000.0000 -14.2207 -14.2207 PRESSURE: 558 -12.0698 0.299203 1.19535 0.299203 -21.5648 0.274086 1.19535 0.274086 -8.4719 GPRESSURE: 558 -12.0698 0.299203 1.19535 0.299203 -21.5648 0.274086 1.19535 0.274086 -8.4719 ENERGY: 558 2154.5856 504.9928 0.0000 0.0000 -32747.4397 -31660.4701 0.0000 0.0000 0.0000 -61748.3314 0.0000 -61748.3314 -61748.3314 0.0000 -14.0355 -14.0355 55000000.0000 -14.0355 -14.0355 PRESSURE: 559 -10.4746 -0.185392 1.40205 -0.185392 -20.5908 0.0636688 1.40205 0.0636688 -7.71447 GPRESSURE: 559 -10.4746 -0.185392 1.40205 -0.185392 -20.5908 0.0636688 1.40205 0.0636688 -7.71447 ENERGY: 559 2140.7543 511.5705 0.0000 0.0000 -32872.4632 -31518.6193 0.0000 0.0000 0.0000 -61738.7577 0.0000 -61738.7577 -61738.7577 0.0000 -12.9266 -12.9266 55000000.0000 -12.9266 -12.9266 BRACKET: 0.0177424 63.2884 -13914.7 -7396.69 11000.6 PRESSURE: 560 -11.5703 0.159418 1.24859 0.159418 -21.2494 0.204057 1.24859 0.204057 -8.20928 GPRESSURE: 560 -11.5703 0.159418 1.24859 0.159418 -21.2494 0.204057 1.24859 0.204057 -8.20928 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560 2147.4498 506.7263 0.0000 0.0000 -32801.3393 -31622.9681 0.0000 0.0000 0.0000 -61770.1314 0.0000 -61770.1314 -61770.1314 0.0000 -13.6763 -13.6763 55000000.0000 -13.6763 -13.6763 BRACKET: 0.0118282 31.3737 -7396.69 -533.182 11000.6 PRESSURE: 561 -11.488 0.135427 1.25882 0.135427 -21.198 0.193453 1.25882 0.193453 -8.16897 GPRESSURE: 561 -11.488 0.135427 1.25882 0.135427 -21.198 0.193453 1.25882 0.193453 -8.16897 ENERGY: 561 2146.6813 507.0755 0.0000 0.0000 -32808.1813 -31615.7444 0.0000 0.0000 0.0000 -61770.1688 0.0000 -61770.1688 -61770.1688 0.0000 -13.6183 -13.6183 55000000.0000 -13.6183 -13.6183 BRACKET: 0.00649745 31.4111 -533.182 423.529 11000.6 PRESSURE: 562 -11.5249 0.146214 1.2542 0.146214 -21.221 0.198191 1.2542 0.198191 -8.18695 GPRESSURE: 562 -11.5249 0.146214 1.2542 0.146214 -21.221 0.198191 1.2542 0.198191 -8.18695 ENERGY: 562 2147.0168 506.9181 0.0000 0.0000 -32805.1628 -31619.0011 0.0000 0.0000 0.0000 -61770.2290 0.0000 -61770.2290 -61770.2290 0.0000 -13.6443 -13.6443 55000000.0000 -13.6443 -13.6443 BRACKET: 0.000649745 0.0976114 -533.182 -1.68548 423.529 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.19733 PRESSURE: 563 -11.506 0.196697 1.18671 0.196697 -21.2105 0.196534 1.18671 0.196534 -8.18511 GPRESSURE: 563 -11.506 0.196697 1.18671 0.196697 -21.2105 0.196534 1.18671 0.196534 -8.18511 ENERGY: 563 2140.9187 505.9645 0.0000 0.0000 -32836.4252 -31634.2511 0.0000 0.0000 0.0000 -61823.7932 0.0000 -61823.7932 -61823.7932 0.0000 -13.6339 -13.6339 55000000.0000 -13.6339 -13.6339 PRESSURE: 564 -11.4235 0.227451 1.12791 0.227451 -21.1513 0.187666 1.12791 0.187666 -8.14252 GPRESSURE: 564 -11.4235 0.227451 1.12791 0.227451 -21.1513 0.187666 1.12791 0.187666 -8.14252 ENERGY: 564 2135.3081 505.8915 0.0000 0.0000 -32868.4885 -31639.9579 0.0000 0.0000 0.0000 -61867.2468 0.0000 -61867.2468 -61867.2468 0.0000 -13.5724 -13.5724 55000000.0000 -13.5724 -13.5724 PRESSURE: 565 -11.051 0.22042 1.03857 0.22042 -20.8665 0.138405 1.03857 0.138405 -7.92758 GPRESSURE: 565 -11.051 0.22042 1.03857 0.22042 -20.8665 0.138405 1.03857 0.138405 -7.92758 ENERGY: 565 2125.5549 508.3808 0.0000 0.0000 -32935.0387 -31620.1062 0.0000 0.0000 0.0000 -61921.2092 0.0000 -61921.2092 -61921.2092 0.0000 -13.2817 -13.2817 55000000.0000 -13.2817 -13.2817 PRESSURE: 566 -9.28005 -0.224542 1.04625 -0.224542 -19.2924 -0.286524 1.04625 -0.286524 -6.82603 GPRESSURE: 566 -9.28005 -0.224542 1.04625 -0.224542 -19.2924 -0.286524 1.04625 -0.286524 -6.82603 ENERGY: 566 2111.9569 523.8519 0.0000 0.0000 -33077.7802 -31411.0584 0.0000 0.0000 0.0000 -61853.0297 0.0000 -61853.0297 -61853.0297 0.0000 -11.7995 -11.7995 55000000.0000 -11.7995 -11.7995 BRACKET: 0.0159787 68.1794 -14359.6 -5614.72 21449.3 PRESSURE: 567 -10.7715 0.178661 1.01391 0.178661 -20.6429 0.091546 1.01391 0.091546 -7.76056 GPRESSURE: 567 -10.7715 0.178661 1.01391 0.178661 -20.6429 0.091546 1.01391 0.091546 -7.76056 ENERGY: 567 2121.6704 510.7457 0.0000 0.0000 -32967.2488 -31594.4523 0.0000 0.0000 0.0000 -61929.2850 0.0000 -61929.2850 -61929.2850 0.0000 -13.0583 -13.0583 55000000.0000 -13.0583 -13.0583 BRACKET: 0.0106525 76.2552 -5614.72 -770.128 21449.3 PRESSURE: 568 -10.6634 0.158263 1.00861 0.158263 -20.5541 0.0713103 1.00861 0.0713103 -7.69518 GPRESSURE: 568 -10.6634 0.158263 1.00861 0.158263 -20.5541 0.0713103 1.00861 0.0713103 -7.69518 ENERGY: 568 2120.4900 511.6876 0.0000 0.0000 -32977.9665 -31583.4214 0.0000 0.0000 0.0000 -61929.2103 0.0000 -61929.2103 -61929.2103 0.0000 -12.9709 -12.9709 55000000.0000 -12.9709 -12.9709 BRACKET: 0.00330535 8.07579 -5614.72 -770.128 966.712 PRESSURE: 569 -10.7242 0.16999 1.01135 0.16999 -20.6042 0.082833 1.01135 0.082833 -7.73201 GPRESSURE: 569 -10.7242 0.16999 1.01135 0.16999 -20.6042 0.082833 1.01135 0.082833 -7.73201 ENERGY: 569 2121.1372 511.1565 0.0000 0.0000 -32972.0291 -31589.6912 0.0000 0.0000 0.0000 -61929.4267 0.0000 -61929.4267 -61929.4267 0.0000 -13.0202 -13.0202 55000000.0000 -13.0202 -13.0202 BRACKET: 0.00081635 0.216415 -770.128 -3.99303 966.712 PRESSURE: 570 -10.7183 0.168866 1.01105 0.168866 -20.5993 0.0817169 1.01105 0.0817169 -7.72841 GPRESSURE: 570 -10.7183 0.168866 1.01105 0.168866 -20.5993 0.0817169 1.01105 0.0817169 -7.72841 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570 2121.0718 511.2085 0.0000 0.0000 -32972.6218 -31589.0831 0.0000 0.0000 0.0000 -61929.4247 0.0000 -61929.4247 -61929.4247 0.0000 -13.0153 -13.0153 55000000.0000 -13.0153 -13.0153 BRACKET: 0.000409974 0.141702 -770.128 -3.99303 91.9625 PRESSURE: 571 -10.7236 0.169878 1.01132 0.169878 -20.6037 0.0827218 1.01132 0.0827218 -7.73165 GPRESSURE: 571 -10.7236 0.169878 1.01132 0.169878 -20.6037 0.0827218 1.01132 0.0827218 -7.73165 ENERGY: 571 2121.1306 511.1617 0.0000 0.0000 -32972.0884 -31589.6306 0.0000 0.0000 0.0000 -61929.4267 0.0000 -61929.4267 -61929.4267 0.0000 -13.0197 -13.0197 55000000.0000 -13.0197 -13.0197 BRACKET: 0.000369336 0.141702 -770.128 -3.99303 5.59138 PRESSURE: 572 -10.724 0.169943 1.01134 0.169943 -20.604 0.0827867 1.01134 0.0827867 -7.73186 GPRESSURE: 572 -10.724 0.169943 1.01134 0.169943 -20.604 0.0827867 1.01134 0.0827867 -7.73186 ENERGY: 572 2121.1344 511.1586 0.0000 0.0000 -32972.0538 -31589.6659 0.0000 0.0000 0.0000 -61929.4267 0.0000 -61929.4267 -61929.4267 0.0000 -13.0200 -13.0200 55000000.0000 -13.0200 -13.0200 BRACKET: 4.51529e-06 7.36371e-06 -3.99303 -0.000129482 5.59138 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.66895 PRESSURE: 573 -10.8395 0.314422 0.905993 0.314422 -20.551 0.0854517 0.905993 0.0854517 -7.64058 GPRESSURE: 573 -10.8395 0.314422 0.905993 0.314422 -20.551 0.0854517 0.905993 0.0854517 -7.64058 ENERGY: 573 2114.8167 512.1120 0.0000 0.0000 -33003.4877 -31608.7330 0.0000 0.0000 0.0000 -61985.2920 0.0000 -61985.2920 -61985.2920 0.0000 -13.0104 -13.0104 55000000.0000 -13.0104 -13.0104 PRESSURE: 574 -10.8567 0.434162 0.806305 0.434162 -20.4313 0.0804566 0.806305 0.0804566 -7.51097 GPRESSURE: 574 -10.8567 0.434162 0.806305 0.434162 -20.4313 0.0804566 0.806305 0.0804566 -7.51097 ENERGY: 574 2109.0608 514.0607 0.0000 0.0000 -33035.5917 -31615.0910 0.0000 0.0000 0.0000 -62027.5611 0.0000 -62027.5611 -62027.5611 0.0000 -12.9330 -12.9330 55000000.0000 -12.9330 -12.9330 PRESSURE: 575 -10.6214 0.637291 0.612832 0.637291 -19.9934 0.0505 0.612832 0.0505 -7.14079 GPRESSURE: 575 -10.6214 0.637291 0.612832 0.637291 -19.9934 0.0505 0.612832 0.0505 -7.14079 ENERGY: 575 2099.2497 520.9322 0.0000 0.0000 -33101.7756 -31591.2505 0.0000 0.0000 0.0000 -62072.8443 0.0000 -62072.8443 -62072.8443 0.0000 -12.5852 -12.5852 55000000.0000 -12.5852 -12.5852 PRESSURE: 576 -9.01188 1.13368 0.170415 1.13368 -18.1324 -0.145312 0.170415 -0.145312 -5.85169 GPRESSURE: 576 -9.01188 1.13368 0.170415 1.13368 -18.1324 -0.145312 0.170415 -0.145312 -5.85169 ENERGY: 576 2086.5425 546.4815 0.0000 0.0000 -33241.9953 -31376.5661 0.0000 0.0000 0.0000 -61985.5374 0.0000 -61985.5374 -61985.5374 0.0000 -10.9986 -10.9986 55000000.0000 -10.9986 -10.9986 BRACKET: 0.0141623 87.3069 -15122.6 -3971.5 24924.2 PRESSURE: 577 -10.4813 0.696462 0.553942 0.696462 -19.8063 0.0354595 0.553942 0.0354595 -6.99743 GPRESSURE: 577 -10.4813 0.696462 0.553942 0.696462 -19.8063 0.0354595 0.553942 0.0354595 -6.99743 ENERGY: 577 2096.7487 523.7684 0.0000 0.0000 -33122.1697 -31574.3253 0.0000 0.0000 0.0000 -62075.9780 0.0000 -62075.9780 -62075.9780 0.0000 -12.4284 -12.4284 55000000.0000 -12.4284 -12.4284 BRACKET: 0.00944155 90.4406 -3971.5 -421.444 24924.2 PRESSURE: 578 -10.3875 0.730701 0.520044 0.730701 -19.6881 0.0254542 0.520044 0.0254542 -6.90934 GPRESSURE: 578 -10.3875 0.730701 0.520044 0.730701 -19.6881 0.0254542 0.520044 0.0254542 -6.90934 ENERGY: 578 2095.4259 525.5302 0.0000 0.0000 -33133.8099 -31562.6300 0.0000 0.0000 0.0000 -62075.4839 0.0000 -62075.4839 -62075.4839 0.0000 -12.3283 -12.3283 55000000.0000 -12.3283 -12.3283 BRACKET: 0.00222067 3.1337 -3971.5 -421.444 1663.5 PRESSURE: 579 -10.4631 0.703362 0.5471 0.703362 -19.7831 0.0335241 0.5471 0.0335241 -6.97995 GPRESSURE: 579 -10.4631 0.703362 0.5471 0.703362 -19.7831 0.0335241 0.5471 0.0335241 -6.97995 ENERGY: 579 2096.4746 524.1171 0.0000 0.0000 -33124.5283 -31572.0759 0.0000 0.0000 0.0000 -62076.0126 0.0000 -62076.0126 -62076.0126 0.0000 -12.4087 -12.4087 55000000.0000 -12.4087 -12.4087 BRACKET: 0.00080232 0.528711 -421.444 -2.84448 1663.5 PRESSURE: 580 -10.4559 0.706078 0.544411 0.706078 -19.7739 0.0327518 0.544411 0.0327518 -6.97304 GPRESSURE: 580 -10.4559 0.706078 0.544411 0.706078 -19.7739 0.0327518 0.544411 0.0327518 -6.97304 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580 2096.3678 524.2551 0.0000 0.0000 -33125.4543 -31571.1761 0.0000 0.0000 0.0000 -62076.0075 0.0000 -62076.0075 -62076.0075 0.0000 -12.4009 -12.4009 55000000.0000 -12.4009 -12.4009 BRACKET: 0.000226923 0.0346104 -421.444 -2.84448 162.029 PRESSURE: 581 -10.4624 0.703634 0.546831 0.703634 -19.7822 0.0334472 0.546831 0.0334472 -6.97926 GPRESSURE: 581 -10.4624 0.703634 0.546831 0.703634 -19.7822 0.0334472 0.546831 0.0334472 -6.97926 ENERGY: 581 2096.4639 524.1309 0.0000 0.0000 -33124.6209 -31571.9864 0.0000 0.0000 0.0000 -62076.0126 0.0000 -62076.0126 -62076.0126 0.0000 -12.4079 -12.4079 55000000.0000 -12.4079 -12.4079 BRACKET: 0.000169383 0.0346104 -421.444 -2.84448 13.6253 PRESSURE: 582 -10.463 0.703409 0.547054 0.703409 -19.7829 0.0335108 0.547054 0.0335108 -6.97983 GPRESSURE: 582 -10.463 0.703409 0.547054 0.703409 -19.7829 0.0335108 0.547054 0.0335108 -6.97983 ENERGY: 582 2096.4727 524.1195 0.0000 0.0000 -33124.5443 -31572.0605 0.0000 0.0000 0.0000 -62076.0126 0.0000 -62076.0126 -62076.0126 0.0000 -12.4086 -12.4086 55000000.0000 -12.4086 -12.4086 BRACKET: 6.3933e-06 3.60312e-05 -2.84448 -0.000166533 13.6253 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.01444 PRESSURE: 583 -10.5712 0.927731 0.467527 0.927731 -19.7726 0.0369939 0.467527 0.0369939 -6.88054 GPRESSURE: 583 -10.5712 0.927731 0.467527 0.927731 -19.7726 0.0369939 0.467527 0.0369939 -6.88054 ENERGY: 583 2091.0214 525.2945 0.0000 0.0000 -33155.1774 -31594.6543 0.0000 0.0000 0.0000 -62133.5158 0.0000 -62133.5158 -62133.5158 0.0000 -12.4081 -12.4081 55000000.0000 -12.4081 -12.4081 PRESSURE: 584 -10.5641 1.13815 0.394277 1.13815 -19.6755 0.00509466 0.394277 0.00509466 -6.71621 GPRESSURE: 584 -10.5641 1.13815 0.394277 1.13815 -19.6755 0.00509466 0.394277 0.00509466 -6.71621 ENERGY: 584 2086.1092 527.3410 0.0000 0.0000 -33186.7038 -31600.5208 0.0000 0.0000 0.0000 -62173.7744 0.0000 -62173.7744 -62173.7744 0.0000 -12.3186 -12.3186 55000000.0000 -12.3186 -12.3186 PRESSURE: 585 -10.1873 1.57255 0.226839 1.57255 -19.1784 -0.183566 0.226839 -0.183566 -6.18288 GPRESSURE: 585 -10.1873 1.57255 0.226839 1.57255 -19.1784 -0.183566 0.226839 -0.183566 -6.18288 ENERGY: 585 2077.9162 534.0450 0.0000 0.0000 -33252.6934 -31557.7160 0.0000 0.0000 0.0000 -62198.4482 0.0000 -62198.4482 -62198.4482 0.0000 -11.8495 -11.8495 55000000.0000 -11.8495 -11.8495 PRESSURE: 586 -7.20206 3.32606 -0.67573 3.32606 -16.1268 -1.52022 -0.67573 -1.52022 -3.91092 GPRESSURE: 586 -7.20206 3.32606 -0.67573 3.32606 -16.1268 -1.52022 -0.67573 -1.52022 -3.91092 ENERGY: 586 2068.1608 557.8564 0.0000 0.0000 -33398.0074 -31123.3511 0.0000 0.0000 0.0000 -61895.3413 0.0000 -61895.3413 -61895.3413 0.0000 -9.0799 -9.0799 55000000.0000 -9.0799 -9.0799 BRACKET: 0.01316 303.107 -14351.9 3900.93 80827.3 PRESSURE: 587 -10.3075 1.47697 0.266585 1.47697 -19.3179 -0.129417 0.266585 -0.129417 -6.31613 GPRESSURE: 587 -10.3075 1.47697 0.266585 1.47697 -19.3179 -0.129417 0.266585 -0.129417 -6.31613 ENERGY: 587 2079.4156 532.3892 0.0000 0.0000 -33238.8470 -31573.0124 0.0000 0.0000 0.0000 -62200.0545 0.0000 -62200.0545 -62200.0545 0.0000 -11.9805 -11.9805 55000000.0000 -11.9805 -11.9805 BRACKET: 0.00438665 26.2801 -14351.9 -273.547 3900.93 PRESSURE: 588 -10.2966 1.4863 0.262789 1.4863 -19.3049 -0.134424 0.262789 -0.134424 -6.30341 GPRESSURE: 588 -10.2966 1.4863 0.262789 1.4863 -19.3049 -0.134424 0.262789 -0.134424 -6.30341 ENERGY: 588 2079.2616 532.5482 0.0000 0.0000 -33240.2237 -31571.6471 0.0000 0.0000 0.0000 -62200.0609 0.0000 -62200.0609 -62200.0609 0.0000 -11.9683 -11.9683 55000000.0000 -11.9683 -11.9683 BRACKET: 0.000898205 1.61273 -273.547 130.612 3900.93 PRESSURE: 589 -10.3001 1.48328 0.264018 1.48328 -19.3091 -0.132799 0.264018 -0.132799 -6.30753 GPRESSURE: 589 -10.3001 1.48328 0.264018 1.48328 -19.3091 -0.132799 0.264018 -0.132799 -6.30753 ENERGY: 589 2079.3112 532.4968 0.0000 0.0000 -33239.7791 -31572.0917 0.0000 0.0000 0.0000 -62200.0628 0.0000 -62200.0628 -62200.0628 0.0000 -11.9723 -11.9723 55000000.0000 -11.9723 -11.9723 BRACKET: 8.98205e-05 0.00833117 -273.547 -0.157484 130.612 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.99221 PRESSURE: 590 -10.3739 1.57741 0.259026 1.57741 -19.3379 -0.190253 0.259026 -0.190253 -6.21087 GPRESSURE: 590 -10.3739 1.57741 0.259026 1.57741 -19.3379 -0.190253 0.259026 -0.190253 -6.21087 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590 2074.3402 531.3531 0.0000 0.0000 -33267.4801 -31594.9091 0.0000 0.0000 0.0000 -62256.6958 0.0000 -62256.6958 -62256.6958 0.0000 -11.9742 -11.9742 55000000.0000 -11.9742 -11.9742 PRESSURE: 591 -10.3343 1.66365 0.254492 1.66365 -19.2777 -0.257932 0.254492 -0.257932 -6.06725 GPRESSURE: 591 -10.3343 1.66365 0.254492 1.66365 -19.2777 -0.257932 0.254492 -0.257932 -6.06725 ENERGY: 591 2069.9033 531.1007 0.0000 0.0000 -33295.9601 -31602.4115 0.0000 0.0000 0.0000 -62297.3677 0.0000 -62297.3677 -62297.3677 0.0000 -11.8931 -11.8931 55000000.0000 -11.8931 -11.8931 PRESSURE: 592 -9.919 1.83175 0.246212 1.83175 -18.8838 -0.425948 0.246212 -0.425948 -5.64363 GPRESSURE: 592 -9.919 1.83175 0.246212 1.83175 -18.8838 -0.425948 0.246212 -0.425948 -5.64363 ENERGY: 592 2062.6379 533.2694 0.0000 0.0000 -33355.3848 -31571.0642 0.0000 0.0000 0.0000 -62330.5417 0.0000 -62330.5417 -62330.5417 0.0000 -11.4822 -11.4822 55000000.0000 -11.4822 -11.4822 PRESSURE: 593 -7.55675 2.25431 0.225509 2.25431 -16.8555 -0.916811 0.225509 -0.916811 -4.20751 GPRESSURE: 593 -7.55675 2.25431 0.225509 2.25431 -16.8555 -0.916811 0.225509 -0.916811 -4.20751 ENERGY: 593 2054.5920 548.2846 0.0000 0.0000 -33484.8077 -31298.5658 0.0000 0.0000 0.0000 -62180.4969 0.0000 -62180.4969 -62180.4969 0.0000 -9.5399 -9.5399 55000000.0000 -9.5399 -9.5399 BRACKET: 0.0129772 150.045 -15133 -36.3236 36949.8 PRESSURE: 594 -9.78067 1.86689 0.245111 1.86689 -18.7597 -0.465038 0.245111 -0.465038 -5.53674 GPRESSURE: 594 -9.78067 1.86689 0.245111 1.86689 -18.7597 -0.465038 0.245111 -0.465038 -5.53674 ENERGY: 594 2061.4431 534.1307 0.0000 0.0000 -33367.6778 -31557.0986 0.0000 0.0000 0.0000 -62329.2025 0.0000 -62329.2025 -62329.2025 0.0000 -11.3590 -11.3590 55000000.0000 -11.3590 -11.3590 BRACKET: 0.00519088 33.174 -15133 -36.3236 3144.42 PRESSURE: 595 -9.90603 1.83522 0.246093 1.83522 -18.8721 -0.429766 0.246093 -0.429766 -5.63329 GPRESSURE: 595 -9.90603 1.83522 0.246093 1.83522 -18.8721 -0.429766 0.246093 -0.429766 -5.63329 ENERGY: 595 2062.5145 533.3491 0.0000 0.0000 -33356.6078 -31569.7870 0.0000 0.0000 0.0000 -62330.5312 0.0000 -62330.5312 -62330.5312 0.0000 -11.4705 -11.4705 55000000.0000 -11.4705 -11.4705 BRACKET: 0.00441225 33.174 -15133 -36.3236 278.461 PRESSURE: 596 -9.91752 1.83215 0.246198 1.83215 -18.8825 -0.426388 0.246198 -0.426388 -5.64244 GPRESSURE: 596 -9.91752 1.83215 0.246198 1.83215 -18.8825 -0.426388 0.246198 -0.426388 -5.64244 ENERGY: 596 2062.6236 533.2785 0.0000 0.0000 -33355.5259 -31570.9181 0.0000 0.0000 0.0000 -62330.5418 0.0000 -62330.5418 -62330.5418 0.0000 -11.4808 -11.4808 55000000.0000 -11.4808 -11.4808 BRACKET: 8.65147e-05 0.0106508 -36.3236 -0.0218296 278.461 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 4.23646 PRESSURE: 597 -9.88137 1.74911 0.324939 1.74911 -18.949 -0.331467 0.324939 -0.331467 -5.62662 GPRESSURE: 597 -9.88137 1.74911 0.324939 1.74911 -18.949 -0.331467 0.324939 -0.331467 -5.62662 ENERGY: 597 2058.5233 532.3789 0.0000 0.0000 -33386.6358 -31599.1455 0.0000 0.0000 0.0000 -62394.8792 0.0000 -62394.8792 -62394.8792 0.0000 -11.4857 -11.4857 55000000.0000 -11.4857 -11.4857 PRESSURE: 598 -9.69935 1.69238 0.376903 1.69238 -18.8947 -0.267783 0.376903 -0.267783 -5.54159 GPRESSURE: 598 -9.69935 1.69238 0.376903 1.69238 -18.8947 -0.267783 0.376903 -0.267783 -5.54159 ENERGY: 598 2055.2357 532.8166 0.0000 0.0000 -33418.8578 -31606.4271 0.0000 0.0000 0.0000 -62437.2326 0.0000 -62437.2326 -62437.2326 0.0000 -11.3786 -11.3786 55000000.0000 -11.3786 -11.3786 PRESSURE: 599 -8.8787 1.61715 0.415292 1.61715 -18.4396 -0.224797 0.415292 -0.224797 -5.15699 GPRESSURE: 599 -8.8787 1.61715 0.415292 1.61715 -18.4396 -0.224797 0.415292 -0.224797 -5.15699 ENERGY: 599 2051.1048 537.6938 0.0000 0.0000 -33486.9323 -31558.3858 0.0000 0.0000 0.0000 -62456.5195 0.0000 -62456.5195 -62456.5195 0.0000 -10.8251 -10.8251 55000000.0000 -10.8251 -10.8251 PRESSURE: 600 -4.6564 1.40249 0.169643 1.40249 -16.0311 -0.550086 0.169643 -0.550086 -3.26394 GPRESSURE: 600 -4.6564 1.40249 0.169643 1.40249 -16.0311 -0.550086 0.169643 -0.550086 -3.26394 Info: Benchmark time: 1 CPUs 0.0364762 s/step 0.00422179 days/ns 8716 kB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600 2052.6741 563.3316 0.0000 0.0000 -33639.4354 -31138.3205 0.0000 0.0000 0.0000 -62161.7503 0.0000 -62161.7503 -62161.7503 0.0000 -7.9838 -7.9838 55000000.0000 -7.9838 -7.9838 BRACKET: 0.0107268 294.769 -17670.6 7363.68 86086.5 PRESSURE: 601 -9.1815 1.63615 0.412623 1.63615 -18.6179 -0.225758 0.412623 -0.225758 -5.29913 GPRESSURE: 601 -9.1815 1.63615 0.412623 1.63615 -18.6179 -0.225758 0.412623 -0.225758 -5.29913 ENERGY: 601 2051.9618 535.7396 0.0000 0.0000 -33466.7685 -31581.1150 0.0000 0.0000 0.0000 -62460.1821 0.0000 -62460.1821 -62460.1821 0.0000 -11.0328 -11.0328 55000000.0000 -11.0328 -11.0328 BRACKET: 0.00357561 22.9496 -17670.6 -196.892 7363.68 PRESSURE: 602 -9.15373 1.63421 0.413202 1.63421 -18.6018 -0.225227 0.413202 -0.225227 -5.28609 GPRESSURE: 602 -9.15373 1.63421 0.413202 1.63421 -18.6018 -0.225227 0.413202 -0.225227 -5.28609 ENERGY: 602 2051.8639 535.9151 0.0000 0.0000 -33468.7655 -31579.1778 0.0000 0.0000 0.0000 -62460.1644 0.0000 -62460.1644 -62460.1644 0.0000 -11.0139 -11.0139 55000000.0000 -11.0139 -11.0139 BRACKET: 0.00264689 22.9496 -17670.6 -196.892 541.627 PRESSURE: 603 -9.17414 1.63563 0.412784 1.63563 -18.6136 -0.225607 0.412784 -0.225607 -5.29567 GPRESSURE: 603 -9.17414 1.63563 0.412784 1.63563 -18.6136 -0.225607 0.412784 -0.225607 -5.29567 ENERGY: 603 2051.9354 535.7860 0.0000 0.0000 -33467.3009 -31580.6054 0.0000 0.0000 0.0000 -62460.1848 0.0000 -62460.1848 -62460.1848 0.0000 -11.0278 -11.0278 55000000.0000 -11.0278 -11.0278 BRACKET: 0.000103191 0.0204717 -196.892 -0.174974 541.627 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.64482 PRESSURE: 604 -9.15421 1.58738 0.394487 1.58738 -18.7122 -0.151078 0.394487 -0.151078 -5.27663 GPRESSURE: 604 -9.15421 1.58738 0.394487 1.58738 -18.7122 -0.151078 0.394487 -0.151078 -5.27663 ENERGY: 604 2050.3490 535.2919 0.0000 0.0000 -33496.7377 -31608.4401 0.0000 0.0000 0.0000 -62519.5370 0.0000 -62519.5370 -62519.5370 0.0000 -11.0477 -11.0477 55000000.0000 -11.0477 -11.0477 PRESSURE: 605 -8.99918 1.54441 0.372233 1.54441 -18.6989 -0.112975 0.372233 -0.112975 -5.17874 GPRESSURE: 605 -8.99918 1.54441 0.372233 1.54441 -18.6989 -0.112975 0.372233 -0.112975 -5.17874 ENERGY: 605 2049.5198 535.9115 0.0000 0.0000 -33527.4147 -31615.9651 0.0000 0.0000 0.0000 -62557.9485 0.0000 -62557.9485 -62557.9485 0.0000 -10.9589 -10.9589 55000000.0000 -10.9589 -10.9589 PRESSURE: 606 -8.22666 1.4476 0.308735 1.4476 -18.345 -0.134521 0.308735 -0.134521 -4.73105 GPRESSURE: 606 -8.22666 1.4476 0.308735 1.4476 -18.345 -0.134521 0.308735 -0.134521 -4.73105 ENERGY: 606 2050.1331 540.4760 0.0000 0.0000 -33592.7355 -31566.0642 0.0000 0.0000 0.0000 -62568.1906 0.0000 -62568.1906 -62568.1906 0.0000 -10.4342 -10.4342 55000000.0000 -10.4342 -10.4342 PRESSURE: 607 -3.5953 1.03215 -0.0761045 1.03215 -16.1263 -0.579985 -0.0761045 -0.579985 -2.53562 GPRESSURE: 607 -3.5953 1.03215 -0.0761045 1.03215 -16.1263 -0.579985 -0.0761045 -0.579985 -2.53562 ENERGY: 607 2060.4536 562.7704 0.0000 0.0000 -33740.9315 -31094.9203 0.0000 0.0000 0.0000 -62212.6278 0.0000 -62212.6278 -62212.6278 0.0000 -7.4191 -7.4191 55000000.0000 -7.4191 -7.4191 BRACKET: 0.0115041 355.563 -14510.4 10035 95466.9 PRESSURE: 608 -8.61381 1.48949 0.337753 1.48949 -18.5376 -0.110398 0.337753 -0.110398 -4.95006 GPRESSURE: 608 -8.61381 1.48949 0.337753 1.48949 -18.5376 -0.110398 0.337753 -0.110398 -4.95006 ENERGY: 608 2049.5290 538.1452 0.0000 0.0000 -33566.2875 -31596.8084 0.0000 0.0000 0.0000 -62575.4218 0.0000 -62575.4218 -62575.4218 0.0000 -10.7005 -10.7005 55000000.0000 -10.7005 -10.7005 BRACKET: 0.0038347 17.4733 -14510.4 -302.74 10035 PRESSURE: 609 -8.58031 1.48559 0.335127 1.48559 -18.5215 -0.111897 0.335127 -0.111897 -4.93079 GPRESSURE: 609 -8.58031 1.48559 0.335127 1.48559 -18.5215 -0.111897 0.335127 -0.111897 -4.93079 ENERGY: 609 2049.5681 538.3473 0.0000 0.0000 -33568.8934 -31594.4151 0.0000 0.0000 0.0000 -62575.3930 0.0000 -62575.3930 -62575.3930 0.0000 -10.6775 -10.6775 55000000.0000 -10.6775 -10.6775 BRACKET: 0.00247182 17.4733 -14510.4 -302.74 684.458 PRESSURE: 610 -8.60364 1.4883 0.336953 1.4883 -18.5327 -0.110837 0.336953 -0.110837 -4.94421 GPRESSURE: 610 -8.60364 1.4883 0.336953 1.4883 -18.5327 -0.110837 0.336953 -0.110837 -4.94421 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610 2049.5405 538.2066 0.0000 0.0000 -33567.0870 -31596.0889 0.0000 0.0000 0.0000 -62575.4288 0.0000 -62575.4288 -62575.4288 0.0000 -10.6935 -10.6935 55000000.0000 -10.6935 -10.6935 BRACKET: 0.00015143 0.0358412 -302.74 -0.502252 684.458 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.90925 PRESSURE: 611 -8.70757 1.46796 0.380025 1.46796 -18.5517 -0.0413054 0.380025 -0.0413054 -4.94436 GPRESSURE: 611 -8.70757 1.46796 0.380025 1.46796 -18.5517 -0.0413054 0.380025 -0.0413054 -4.94436 ENERGY: 611 2049.9556 537.4415 0.0000 0.0000 -33598.6315 -31625.4585 0.0000 0.0000 0.0000 -62636.6929 0.0000 -62636.6929 -62636.6929 0.0000 -10.7346 -10.7346 55000000.0000 -10.7346 -10.7346 PRESSURE: 612 -8.69054 1.44807 0.429682 1.44807 -18.446 0.0222993 0.429682 0.0222993 -4.89306 GPRESSURE: 612 -8.69054 1.44807 0.429682 1.44807 -18.446 0.0222993 0.429682 0.0222993 -4.89306 ENERGY: 612 2051.1802 537.7319 0.0000 0.0000 -33631.5982 -31636.5621 0.0000 0.0000 0.0000 -62679.2482 0.0000 -62679.2482 -62679.2482 0.0000 -10.6765 -10.6765 55000000.0000 -10.6765 -10.6765 PRESSURE: 613 -8.30745 1.41743 0.536694 1.41743 -17.8181 0.161961 0.536694 0.161961 -4.63457 GPRESSURE: 613 -8.30745 1.41743 0.536694 1.41743 -17.8181 0.161961 0.536694 0.161961 -4.63457 ENERGY: 613 2056.0526 541.4768 0.0000 0.0000 -33702.1422 -31601.9577 0.0000 0.0000 0.0000 -62706.5705 0.0000 -62706.5705 -62706.5705 0.0000 -10.2534 -10.2534 55000000.0000 -10.2534 -10.2534 PRESSURE: 614 -6.03083 1.56958 0.735038 1.56958 -13.4413 0.936401 0.735038 0.936401 -3.28121 GPRESSURE: 614 -6.03083 1.56958 0.735038 1.56958 -13.4413 0.936401 0.735038 0.936401 -3.28121 ENERGY: 614 2075.4590 561.6053 0.0000 0.0000 -33864.6917 -31189.3210 0.0000 0.0000 0.0000 -62416.9484 0.0000 -62416.9484 -62416.9484 0.0000 -7.5844 -7.5844 55000000.0000 -7.5844 -7.5844 BRACKET: 0.0108688 289.622 -18350.4 3987.27 95346.2 PRESSURE: 615 -8.40663 1.42137 0.517667 1.42137 -17.9723 0.134434 0.517667 0.134434 -4.6948 GPRESSURE: 615 -8.40663 1.42137 0.517667 1.42137 -17.9723 0.134434 0.517667 0.134434 -4.6948 ENERGY: 615 2054.9792 540.5277 0.0000 0.0000 -33689.4782 -31613.7619 0.0000 0.0000 0.0000 -62707.7332 0.0000 -62707.7332 -62707.7332 0.0000 -10.3579 -10.3579 55000000.0000 -10.3579 -10.3579 BRACKET: 0.00362294 28.4849 -18350.4 -238.228 3987.27 PRESSURE: 616 -8.39734 1.42093 0.519566 1.42093 -17.9579 0.137099 0.519566 0.137099 -4.68909 GPRESSURE: 616 -8.39734 1.42093 0.519566 1.42093 -17.9579 0.137099 0.519566 0.137099 -4.68909 ENERGY: 616 2055.0822 540.6169 0.0000 0.0000 -33690.7355 -31612.6988 0.0000 0.0000 0.0000 -62707.7352 0.0000 -62707.7352 -62707.7352 0.0000 -10.3481 -10.3481 55000000.0000 -10.3481 -10.3481 BRACKET: 0.000626505 1.1647 -238.228 174.523 3987.27 PRESSURE: 617 -8.40128 1.42111 0.518764 1.42111 -17.964 0.135971 0.518764 0.135971 -4.69151 GPRESSURE: 617 -8.40128 1.42111 0.518764 1.42111 -17.964 0.135971 0.518764 0.135971 -4.69151 ENERGY: 617 2055.0386 540.5791 0.0000 0.0000 -33690.2041 -31613.1511 0.0000 0.0000 0.0000 -62707.7375 0.0000 -62707.7375 -62707.7375 0.0000 -10.3523 -10.3523 55000000.0000 -10.3523 -10.3523 BRACKET: 6.26505e-05 0.00431344 -238.228 -0.100875 174.523 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.34709 PRESSURE: 618 -8.49869 1.43328 0.567839 1.43328 -17.8598 0.265957 0.567839 0.265957 -4.77559 GPRESSURE: 618 -8.49869 1.43328 0.567839 1.43328 -17.8598 0.265957 0.567839 0.265957 -4.77559 ENERGY: 618 2056.8813 538.9297 0.0000 0.0000 -33723.7433 -31632.9471 0.0000 0.0000 0.0000 -62760.8793 0.0000 -62760.8793 -62760.8793 0.0000 -10.3780 -10.3780 55000000.0000 -10.3780 -10.3780 PRESSURE: 619 -8.45576 1.43973 0.598358 1.43973 -17.616 0.392553 0.598358 0.392553 -4.78431 GPRESSURE: 619 -8.45576 1.43973 0.598358 1.43973 -17.616 0.392553 0.598358 0.392553 -4.78431 ENERGY: 619 2059.4148 538.1154 0.0000 0.0000 -33758.8512 -31630.4236 0.0000 0.0000 0.0000 -62791.7447 0.0000 -62791.7447 -62791.7447 0.0000 -10.2853 -10.2853 55000000.0000 -10.2853 -10.2853 PRESSURE: 620 -7.98211 1.46856 0.60466 1.46856 -16.571 0.707038 0.60466 0.707038 -4.57434 GPRESSURE: 620 -7.98211 1.46856 0.60466 1.46856 -16.571 0.707038 0.60466 0.707038 -4.57434 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620 2066.5521 539.0109 0.0000 0.0000 -33833.9645 -31551.1532 0.0000 0.0000 0.0000 -62779.5546 0.0000 -62779.5546 -62779.5546 0.0000 -9.7091 -9.7091 55000000.0000 -9.7091 -9.7091 BRACKET: 0.00577689 30.8654 -21813.2 -10150.5 18322.2 PRESSURE: 621 -8.3363 1.44544 0.609359 1.44544 -17.3194 0.496396 0.609359 0.496396 -4.74151 GPRESSURE: 621 -8.3363 1.44544 0.609359 1.44544 -17.3194 0.496396 0.609359 0.496396 -4.74151 ENERGY: 621 2061.8096 538.0585 0.0000 0.0000 -33786.6950 -31612.8773 0.0000 0.0000 0.0000 -62799.7042 0.0000 -62799.7042 -62799.7042 0.0000 -10.1324 -10.1324 55000000.0000 -10.1324 -10.1324 BRACKET: 0.00385126 20.1495 -10150.5 -529.235 18322.2 PRESSURE: 622 -8.30991 1.44677 0.610209 1.44677 -17.2607 0.514585 0.610209 0.514585 -4.73043 GPRESSURE: 622 -8.30991 1.44677 0.610209 1.44677 -17.2607 0.514585 0.610209 0.514585 -4.73043 ENERGY: 622 2062.2363 538.0954 0.0000 0.0000 -33791.3060 -31608.6578 0.0000 0.0000 0.0000 -62799.6321 0.0000 -62799.6321 -62799.6321 0.0000 -10.1004 -10.1004 55000000.0000 -10.1004 -10.1004 BRACKET: 0.00170623 7.95944 -10150.5 -529.235 1140.04 PRESSURE: 623 -8.32813 1.44584 0.609653 1.44584 -17.3011 0.502134 0.609653 0.502134 -4.73812 GPRESSURE: 623 -8.32813 1.44584 0.609653 1.44584 -17.3011 0.502134 0.609653 0.502134 -4.73812 ENERGY: 623 2061.9443 538.0688 0.0000 0.0000 -33788.1594 -31611.5780 0.0000 0.0000 0.0000 -62799.7243 0.0000 -62799.7243 -62799.7243 0.0000 -10.1224 -10.1224 55000000.0000 -10.1224 -10.1224 BRACKET: 0.000238336 0.0922398 -529.235 -1.91239 1140.04 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.80784 PRESSURE: 624 -8.32495 1.44084 0.584476 1.44084 -17.4282 0.547304 0.584476 0.547304 -4.80474 GPRESSURE: 624 -8.32495 1.44084 0.584476 1.44084 -17.4282 0.547304 0.584476 0.547304 -4.80474 ENERGY: 624 2064.2823 535.2750 0.0000 0.0000 -33823.7263 -31634.1773 0.0000 0.0000 0.0000 -62858.3462 0.0000 -62858.3462 -62858.3462 0.0000 -10.1859 -10.1859 55000000.0000 -10.1859 -10.1859 PRESSURE: 625 -8.20081 1.43068 0.535593 1.43068 -17.4804 0.579067 0.535593 0.579067 -4.80124 GPRESSURE: 625 -8.20081 1.43068 0.535593 1.43068 -17.4804 0.579067 0.535593 0.579067 -4.80124 ENERGY: 625 2067.4601 533.5677 0.0000 0.0000 -33860.6515 -31640.2868 0.0000 0.0000 0.0000 -62899.9104 0.0000 -62899.9104 -62899.9104 0.0000 -10.1608 -10.1608 55000000.0000 -10.1608 -10.1608 PRESSURE: 626 -7.5413 1.39729 0.323671 1.39729 -17.3742 0.609581 0.323671 0.609581 -4.56081 GPRESSURE: 626 -7.5413 1.39729 0.323671 1.39729 -17.3742 0.609581 0.323671 0.609581 -4.56081 ENERGY: 626 2076.3371 533.4442 0.0000 0.0000 -33938.6887 -31599.6866 0.0000 0.0000 0.0000 -62928.5940 0.0000 -62928.5940 -62928.5940 0.0000 -9.8254 -9.8254 55000000.0000 -9.8254 -9.8254 PRESSURE: 627 -3.14218 1.34536 -1.44264 1.34536 -16.284 0.492987 -1.44264 0.492987 -2.47924 GPRESSURE: 627 -3.14218 1.34536 -1.44264 1.34536 -16.284 0.492987 -1.44264 0.492987 -2.47924 ENERGY: 627 2104.1960 546.5780 0.0000 0.0000 -34112.5702 -31167.9327 0.0000 0.0000 0.0000 -62629.7288 0.0000 -62629.7288 -62629.7288 0.0000 -7.3018 -7.3018 55000000.0000 -7.3018 -7.3018 BRACKET: 0.0106055 298.865 -18662.7 3449.17 102723 PRESSURE: 628 -7.68019 1.40331 0.36862 1.40331 -17.4079 0.607566 0.36862 0.607566 -4.61912 GPRESSURE: 628 -7.68019 1.40331 0.36862 1.40331 -17.4079 0.607566 0.36862 0.607566 -4.61912 ENERGY: 628 2074.7997 533.1824 0.0000 0.0000 -33926.6887 -31610.7088 0.0000 0.0000 0.0000 -62929.4155 0.0000 -62929.4155 -62929.4155 0.0000 -9.9024 -9.9024 55000000.0000 -9.9024 -9.9024 BRACKET: 0.00353518 29.5051 -18662.7 -296.706 3449.17 PRESSURE: 629 -7.66702 1.40272 0.364389 1.40272 -17.4048 0.60781 0.364389 0.60781 -4.61367 GPRESSURE: 629 -7.66702 1.40272 0.364389 1.40272 -17.4048 0.60781 0.364389 0.60781 -4.61367 ENERGY: 629 2074.9500 533.2041 0.0000 0.0000 -33927.8830 -31609.6927 0.0000 0.0000 0.0000 -62929.4215 0.0000 -62929.4215 -62929.4215 0.0000 -9.8952 -9.8952 55000000.0000 -9.8952 -9.8952 BRACKET: 0.000527263 0.827486 -296.706 68.2449 3449.17 PRESSURE: 630 -7.66949 1.40283 0.365183 1.40283 -17.4054 0.607765 0.365183 0.607765 -4.6147 GPRESSURE: 630 -7.66949 1.40283 0.365183 1.40283 -17.4054 0.607765 0.365183 0.607765 -4.6147 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630 2074.9219 533.2000 0.0000 0.0000 -33927.6598 -31609.8840 0.0000 0.0000 0.0000 -62929.4219 0.0000 -62929.4219 -62929.4219 0.0000 -9.8965 -9.8965 55000000.0000 -9.8965 -9.8965 BRACKET: 5.27263e-05 0.00636761 -296.706 -0.0922311 68.2449 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 5.22747 PRESSURE: 631 -9.62167 1.52808 0.707538 1.52808 -19.2607 0.371872 0.707538 0.371872 -5.63978 GPRESSURE: 631 -9.62167 1.52808 0.707538 1.52808 -19.2607 0.371872 0.707538 0.371872 -5.63978 ENERGY: 631 2061.2522 518.5137 0.0000 0.0000 -33889.8213 -31887.6085 0.0000 0.0000 0.0000 -63197.6640 0.0000 -63197.6640 -63197.6640 0.0000 -11.5074 -11.5074 55000000.0000 -11.5074 -11.5074 PRESSURE: 632 -10.3487 1.68718 0.685539 1.68718 -19.9644 0.372118 0.685539 0.372118 -6.10011 GPRESSURE: 632 -10.3487 1.68718 0.685539 1.68718 -19.9644 0.372118 0.685539 0.372118 -6.10011 ENERGY: 632 2050.8312 510.0844 0.0000 0.0000 -33881.0538 -31976.4089 0.0000 0.0000 0.0000 -63296.5471 0.0000 -63296.5471 -63296.5471 0.0000 -12.1377 -12.1377 55000000.0000 -12.1377 -12.1377 PRESSURE: 633 -9.99134 2.22578 0.551686 2.22578 -20.1627 0.407362 0.551686 0.407362 -6.32238 GPRESSURE: 633 -9.99134 2.22578 0.551686 2.22578 -20.1627 0.407362 0.551686 0.407362 -6.32238 ENERGY: 633 2040.2468 512.0149 0.0000 0.0000 -33921.1204 -31921.6281 0.0000 0.0000 0.0000 -63290.4868 0.0000 -63290.4868 -63290.4868 0.0000 -12.1588 -12.1588 55000000.0000 -12.1588 -12.1588 BRACKET: 0.03 98.8831 -14403.8 -6288.09 8098.29 PRESSURE: 634 -10.4915 1.87651 0.628119 1.87651 -20.2471 0.38757 0.628119 0.38757 -6.313 GPRESSURE: 634 -10.4915 1.87651 0.628119 1.87651 -20.2471 0.38757 0.628119 0.38757 -6.313 ENERGY: 634 2044.0346 507.8856 0.0000 0.0000 -33892.0671 -31988.1896 0.0000 0.0000 0.0000 -63328.3365 0.0000 -63328.3365 -63328.3365 0.0000 -12.3506 -12.3506 55000000.0000 -12.3506 -12.3506 BRACKET: 0.02 37.8496 -6288.09 -303.571 8098.29 PRESSURE: 635 -10.4752 1.90237 0.621082 1.90237 -20.2582 0.389321 0.621082 0.389321 -6.3246 GPRESSURE: 635 -10.4752 1.90237 0.621082 1.90237 -20.2582 0.389321 0.621082 0.389321 -6.3246 ENERGY: 635 2043.4811 507.9913 0.0000 0.0000 -33894.2298 -31985.5273 0.0000 0.0000 0.0000 -63328.2847 0.0000 -63328.2847 -63328.2847 0.0000 -12.3526 -12.3526 55000000.0000 -12.3526 -12.3526 BRACKET: 0.0105862 31.7894 -6288.09 -303.571 405.95 PRESSURE: 636 -10.4853 1.88744 0.625108 1.88744 -20.2524 0.388321 0.625108 0.388321 -6.31827 GPRESSURE: 636 -10.4853 1.88744 0.625108 1.88744 -20.2524 0.388321 0.625108 0.388321 -6.31827 ENERGY: 636 2043.7919 507.9226 0.0000 0.0000 -33892.9752 -31987.1444 0.0000 0.0000 0.0000 -63328.4051 0.0000 -63328.4051 -63328.4051 0.0000 -12.3520 -12.3520 55000000.0000 -12.3520 -12.3520 BRACKET: 0.00104597 0.120422 -303.571 -1.00496 405.95 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.37432 PRESSURE: 637 -10.8824 1.76326 0.583435 1.76326 -20.4449 0.387291 0.583435 0.387291 -6.44346 GPRESSURE: 637 -10.8824 1.76326 0.583435 1.76326 -20.4449 0.387291 0.583435 0.387291 -6.44346 ENERGY: 637 2043.2829 502.1032 0.0000 0.0000 -33943.2897 -32020.7944 0.0000 0.0000 0.0000 -63418.6980 0.0000 -63418.6980 -63418.6980 0.0000 -12.5902 -12.5902 55000000.0000 -12.5902 -12.5902 PRESSURE: 638 -11.0741 1.69514 0.55107 1.69514 -20.5467 0.387816 0.55107 0.387816 -6.52192 GPRESSURE: 638 -11.0741 1.69514 0.55107 1.69514 -20.5467 0.387816 0.55107 0.387816 -6.52192 ENERGY: 638 2043.2779 497.0392 0.0000 0.0000 -33996.7541 -32032.9850 0.0000 0.0000 0.0000 -63489.4220 0.0000 -63489.4220 -63489.4220 0.0000 -12.7142 -12.7142 55000000.0000 -12.7142 -12.7142 PRESSURE: 639 -11.0111 1.60319 0.499859 1.60319 -20.5329 0.38253 0.499859 0.38253 -6.52782 GPRESSURE: 639 -11.0111 1.60319 0.499859 1.60319 -20.5329 0.38253 0.499859 0.38253 -6.52782 ENERGY: 639 2044.7759 489.1760 0.0000 0.0000 -34112.7082 -32006.6666 0.0000 0.0000 0.0000 -63585.4229 0.0000 -63585.4229 -63585.4229 0.0000 -12.6906 -12.6906 55000000.0000 -12.6906 -12.6906 PRESSURE: 640 -8.79403 1.19889 0.41812 1.19889 -19.5267 0.29211 0.41812 0.29211 -5.70169 GPRESSURE: 640 -8.79403 1.19889 0.41812 1.19889 -19.5267 0.29211 0.41812 0.29211 -5.70169 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640 2053.7900 482.4424 0.0000 0.0000 -34379.8335 -31708.6171 0.0000 0.0000 0.0000 -63552.2182 0.0000 -63552.2182 -63552.2182 0.0000 -11.3408 -11.3408 55000000.0000 -11.3408 -11.3408 BRACKET: 0.0448623 96.0009 -8377.71 -4442.9 8927.86 PRESSURE: 641 -10.5396 1.50627 0.464299 1.50627 -20.31 0.363173 0.464299 0.363173 -6.35989 GPRESSURE: 641 -10.5396 1.50627 0.464299 1.50627 -20.31 0.363173 0.464299 0.363173 -6.35989 ENERGY: 641 2047.4194 485.0511 0.0000 0.0000 -34213.9134 -31935.4079 0.0000 0.0000 0.0000 -63616.8507 0.0000 -63616.8507 -63616.8507 0.0000 -12.4032 -12.4032 55000000.0000 -12.4032 -12.4032 BRACKET: 0.0299082 64.6325 -4442.9 -617.797 8927.86 PRESSURE: 642 -10.4304 1.48675 0.459115 1.48675 -20.2582 0.358595 0.459115 0.358595 -6.31872 GPRESSURE: 642 -10.4304 1.48675 0.459115 1.48675 -20.2582 0.358595 0.459115 0.358595 -6.31872 ENERGY: 642 2047.9266 484.5977 0.0000 0.0000 -34229.7374 -31920.1300 0.0000 0.0000 0.0000 -63617.3431 0.0000 -63617.3431 -63617.3431 0.0000 -12.3358 -12.3358 55000000.0000 -12.3358 -12.3358 BRACKET: 0.0179438 65.1249 -617.797 75.7842 8927.86 PRESSURE: 643 -10.4428 1.48895 0.459673 1.48895 -20.264 0.359114 0.459673 0.359114 -6.3234 GPRESSURE: 643 -10.4428 1.48895 0.459673 1.48895 -20.264 0.359114 0.459673 0.359114 -6.3234 ENERGY: 643 2047.8703 484.6446 0.0000 0.0000 -34228.0170 -31921.8483 0.0000 0.0000 0.0000 -63617.3503 0.0000 -63617.3503 -63617.3503 0.0000 -12.3434 -12.3434 55000000.0000 -12.3434 -12.3434 BRACKET: 0.00179438 0.49962 -617.797 -1.25841 75.7842 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.997669 PRESSURE: 644 -10.7365 1.43569 0.479718 1.43569 -20.3826 0.379507 0.479718 0.379507 -6.38489 GPRESSURE: 644 -10.7365 1.43569 0.479718 1.43569 -20.3826 0.379507 0.479718 0.379507 -6.38489 ENERGY: 644 2047.3322 482.2726 0.0000 0.0000 -34248.4277 -31949.4885 0.0000 0.0000 0.0000 -63668.3115 0.0000 -63668.3115 -63668.3115 0.0000 -12.5013 -12.5013 55000000.0000 -12.5013 -12.5013 PRESSURE: 645 -10.9757 1.38132 0.496409 1.38132 -20.4665 0.395186 0.496409 0.395186 -6.4302 GPRESSURE: 645 -10.9757 1.38132 0.496409 1.38132 -20.4665 0.395186 0.496409 0.395186 -6.4302 ENERGY: 645 2047.0013 480.2134 0.0000 0.0000 -34269.4289 -31970.5509 0.0000 0.0000 0.0000 -63712.7652 0.0000 -63712.7652 -63712.7652 0.0000 -12.6241 -12.6241 55000000.0000 -12.6241 -12.6241 PRESSURE: 646 -11.3096 1.2689 0.52277 1.2689 -20.5273 0.412874 0.52277 0.412874 -6.47013 GPRESSURE: 646 -11.3096 1.2689 0.52277 1.2689 -20.5273 0.412874 0.52277 0.412874 -6.47013 ENERGY: 646 2046.9600 477.0369 0.0000 0.0000 -34313.2038 -31994.0218 0.0000 0.0000 0.0000 -63783.2287 0.0000 -63783.2287 -63783.2287 0.0000 -12.7690 -12.7690 55000000.0000 -12.7690 -12.7690 PRESSURE: 647 -11.4829 1.03656 0.566665 1.03656 -20.1564 0.386749 0.566665 0.386749 -6.32632 GPRESSURE: 647 -11.4829 1.03656 0.566665 1.03656 -20.1564 0.386749 0.566665 0.386749 -6.32632 ENERGY: 647 2049.3524 474.4707 0.0000 0.0000 -34407.9434 -31965.7980 0.0000 0.0000 0.0000 -63849.9183 0.0000 -63849.9183 -63849.9183 0.0000 -12.6552 -12.6552 55000000.0000 -12.6552 -12.6552 PRESSURE: 648 -9.71886 0.712966 0.754312 0.712966 -15.6548 -0.129504 0.754312 -0.129504 -4.65648 GPRESSURE: 648 -9.71886 0.712966 0.754312 0.712966 -15.6548 -0.129504 0.754312 -0.129504 -4.65648 ENERGY: 648 2063.9872 484.6027 0.0000 0.0000 -34628.0749 -31452.0103 0.0000 0.0000 0.0000 -63531.4952 0.0000 -63531.4952 -63531.4952 0.0000 -10.0101 -10.0101 55000000.0000 -10.0101 -10.0101 BRACKET: 0.0653813 318.423 -5360.79 -590.928 19256.2 PRESSURE: 649 -11.4429 0.99026 0.57647 0.99026 -19.9839 0.369424 0.57647 0.369424 -6.25614 GPRESSURE: 649 -11.4429 0.99026 0.57647 0.99026 -19.9839 0.369424 0.57647 0.369424 -6.25614 ENERGY: 649 2050.2258 474.5661 0.0000 0.0000 -34428.0677 -31946.7866 0.0000 0.0000 0.0000 -63850.0624 0.0000 -63850.0624 -63850.0624 0.0000 -12.5610 -12.5610 55000000.0000 -12.5610 -12.5610 BRACKET: 0.0435875 318.567 -590.928 539.905 19256.2 PRESSURE: 650 -11.4649 1.012 0.571734 1.012 -20.07 0.378189 0.571734 0.378189 -6.29116 GPRESSURE: 650 -11.4649 1.012 0.571734 1.012 -20.07 0.378189 0.571734 0.378189 -6.29116 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650 2049.7980 474.4958 0.0000 0.0000 -34418.5364 -31956.3662 0.0000 0.0000 0.0000 -63850.6088 0.0000 -63850.6088 -63850.6088 0.0000 -12.6087 -12.6087 55000000.0000 -12.6087 -12.6087 BRACKET: 0.00435875 0.690549 -590.928 -4.18989 539.905 PRESSURE: 651 -11.463 1.00982 0.572197 1.00982 -20.0618 0.37736 0.572197 0.37736 -6.28782 GPRESSURE: 651 -11.463 1.00982 0.572197 1.00982 -20.0618 0.37736 0.572197 0.37736 -6.28782 ENERGY: 651 2049.8394 474.5008 0.0000 0.0000 -34419.4855 -31955.4589 0.0000 0.0000 0.0000 -63850.6042 0.0000 -63850.6042 -63850.6042 0.0000 -12.6042 -12.6042 55000000.0000 -12.6042 -12.6042 BRACKET: 0.0025105 0.690549 -590.928 -4.18989 49.2786 PRESSURE: 652 -11.4647 1.01178 0.57178 1.01178 -20.0692 0.378106 0.57178 0.378106 -6.29083 GPRESSURE: 652 -11.4647 1.01178 0.57178 1.01178 -20.0692 0.378106 0.57178 0.378106 -6.29083 ENERGY: 652 2049.8021 474.4963 0.0000 0.0000 -34418.6313 -31956.2759 0.0000 0.0000 0.0000 -63850.6088 0.0000 -63850.6088 -63850.6088 0.0000 -12.6082 -12.6082 55000000.0000 -12.6082 -12.6082 BRACKET: 0.000205362 0.0046575 -4.18989 1.1478 49.2786 PRESSURE: 653 -11.4648 1.01182 0.57177 1.01182 -20.0694 0.378124 0.57177 0.378124 -6.2909 GPRESSURE: 653 -11.4648 1.01182 0.57177 1.01182 -20.0694 0.378124 0.57177 0.378124 -6.2909 ENERGY: 653 2049.8012 474.4962 0.0000 0.0000 -34418.6109 -31956.2953 0.0000 0.0000 0.0000 -63850.6088 0.0000 -63850.6088 -63850.6088 0.0000 -12.6083 -12.6083 55000000.0000 -12.6083 -12.6083 BRACKET: 2.05362e-05 3.37739e-05 -4.18989 -9.8661e-05 1.1478 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.1761 PRESSURE: 654 -11.6744 1.05121 0.558799 1.05121 -20.2786 0.427006 0.558799 0.427006 -6.3532 GPRESSURE: 654 -11.6744 1.05121 0.558799 1.05121 -20.2786 0.427006 0.558799 0.427006 -6.3532 ENERGY: 654 2048.6448 473.5326 0.0000 0.0000 -34430.5846 -31988.0500 0.0000 0.0000 0.0000 -63896.4572 0.0000 -63896.4572 -63896.4572 0.0000 -12.7687 -12.7687 55000000.0000 -12.7687 -12.7687 PRESSURE: 655 -11.8361 1.07235 0.545711 1.07235 -20.4393 0.463557 0.545711 0.463557 -6.39785 GPRESSURE: 655 -11.8361 1.07235 0.545711 1.07235 -20.4393 0.463557 0.545711 0.463557 -6.39785 ENERGY: 655 2047.6890 472.7892 0.0000 0.0000 -34443.3044 -32012.7073 0.0000 0.0000 0.0000 -63935.5335 0.0000 -63935.5335 -63935.5335 0.0000 -12.8911 -12.8911 55000000.0000 -12.8911 -12.8911 PRESSURE: 656 -12.0495 1.07783 0.518252 1.07783 -20.6242 0.504475 0.518252 0.504475 -6.4364 GPRESSURE: 656 -12.0495 1.07783 0.518252 1.07783 -20.6242 0.504475 0.518252 0.504475 -6.4364 ENERGY: 656 2046.3783 471.9637 0.0000 0.0000 -34470.9967 -32043.5935 0.0000 0.0000 0.0000 -63996.2482 0.0000 -63996.2482 -63996.2482 0.0000 -13.0367 -13.0367 55000000.0000 -13.0367 -13.0367 PRESSURE: 657 -12.1395 0.998579 0.45743 0.998579 -20.367 0.445473 0.45743 0.445473 -6.30248 GPRESSURE: 657 -12.1395 0.998579 0.45743 0.998579 -20.367 0.445473 0.45743 0.445473 -6.30248 ENERGY: 657 2046.1514 472.9670 0.0000 0.0000 -34535.7343 -32031.9379 0.0000 0.0000 0.0000 -64048.5538 0.0000 -64048.5538 -64048.5538 0.0000 -12.9363 -12.9363 55000000.0000 -12.9363 -12.9363 PRESSURE: 658 -10.9844 0.362656 0.338556 0.362656 -9.32593 -1.75715 0.338556 -1.75715 -4.66247 GPRESSURE: 658 -10.9844 0.362656 0.338556 0.362656 -9.32593 -1.75715 0.338556 -1.75715 -4.66247 ENERGY: 658 2055.2134 485.6367 0.0000 0.0000 -34708.6468 -31156.1496 0.0000 0.0000 0.0000 -63323.9463 0.0000 -63323.9463 -63323.9463 0.0000 -8.3243 -8.3243 55000000.0000 -8.3243 -8.3243 BRACKET: 0.0506285 724.608 -5900.75 197.507 73200.4 PRESSURE: 659 -12.1483 1.01092 0.463814 1.01092 -20.4429 0.462376 0.463814 0.462376 -6.32982 GPRESSURE: 659 -12.1483 1.01092 0.463814 1.01092 -20.4429 0.462376 0.463814 0.462376 -6.32982 ENERGY: 659 2046.0309 472.7071 0.0000 0.0000 -34528.6741 -32038.2788 0.0000 0.0000 0.0000 -64048.2150 0.0000 -64048.2150 -64048.2150 0.0000 -12.9737 -12.9737 55000000.0000 -12.9737 -12.9737 BRACKET: 0.0354399 724.608 -588.192 197.507 73200.4 PRESSURE: 660 -12.1421 1.00173 0.459023 1.00173 -20.3872 0.449963 0.459023 0.449963 -6.30958 GPRESSURE: 660 -12.1421 1.00173 0.459023 1.00173 -20.3872 0.449963 0.459023 0.449963 -6.30958 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660 2046.1186 472.8992 0.0000 0.0000 -34533.9711 -32033.6409 0.0000 0.0000 0.0000 -64048.5943 0.0000 -64048.5943 -64048.5943 0.0000 -12.9463 -12.9463 55000000.0000 -12.9463 -12.9463 BRACKET: 0.00168762 0.379272 -588.192 -3.48783 197.507 PRESSURE: 661 -12.1418 1.00142 0.458864 1.00142 -20.3852 0.449523 0.458864 0.449523 -6.30888 GPRESSURE: 661 -12.1418 1.00142 0.458864 1.00142 -20.3852 0.449523 0.458864 0.449523 -6.30888 ENERGY: 661 2046.1218 472.9059 0.0000 0.0000 -34534.1471 -32033.4746 0.0000 0.0000 0.0000 -64048.5940 0.0000 -64048.5940 -64048.5940 0.0000 -12.9453 -12.9453 55000000.0000 -12.9453 -12.9453 BRACKET: 0.00131101 0.379272 -588.192 -3.48783 16.4243 PRESSURE: 662 -12.142 1.00168 0.458995 1.00168 -20.3868 0.449886 0.458995 0.449886 -6.30946 GPRESSURE: 662 -12.142 1.00168 0.458995 1.00168 -20.3868 0.449886 0.458995 0.449886 -6.30946 ENERGY: 662 2046.1191 472.9004 0.0000 0.0000 -34534.0020 -32033.6119 0.0000 0.0000 0.0000 -64048.5943 0.0000 -64048.5943 -64048.5943 0.0000 -12.9461 -12.9461 55000000.0000 -12.9461 -12.9461 BRACKET: 4.18446e-05 0.00028331 -3.48783 -0.00179504 16.4243 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.29475 PRESSURE: 663 -12.1701 1.02112 0.431019 1.02112 -20.5839 0.474506 0.431019 0.474506 -6.36285 GPRESSURE: 663 -12.1701 1.02112 0.431019 1.02112 -20.5839 0.474506 0.431019 0.474506 -6.36285 ENERGY: 663 2045.6320 471.6550 0.0000 0.0000 -34559.3521 -32053.4270 0.0000 0.0000 0.0000 -64095.4921 0.0000 -64095.4921 -64095.4921 0.0000 -13.0390 -13.0390 55000000.0000 -13.0390 -13.0390 PRESSURE: 664 -12.172 1.03912 0.405707 1.03912 -20.727 0.492521 0.405707 0.492521 -6.39961 GPRESSURE: 664 -12.172 1.03912 0.405707 1.03912 -20.727 0.492521 0.405707 0.492521 -6.39961 ENERGY: 664 2045.3492 470.6154 0.0000 0.0000 -34585.7146 -32067.2201 0.0000 0.0000 0.0000 -64136.9701 0.0000 -64136.9701 -64136.9701 0.0000 -13.0995 -13.0995 55000000.0000 -13.0995 -13.0995 PRESSURE: 665 -12.0898 1.07459 0.360366 1.07459 -20.8565 0.514218 0.360366 0.514218 -6.42292 GPRESSURE: 665 -12.0898 1.07459 0.360366 1.07459 -20.8565 0.514218 0.360366 0.514218 -6.42292 ENERGY: 665 2045.3958 469.1523 0.0000 0.0000 -34641.6506 -32076.8478 0.0000 0.0000 0.0000 -64203.9502 0.0000 -64203.9502 -64203.9502 0.0000 -13.1231 -13.1231 55000000.0000 -13.1231 -13.1231 PRESSURE: 666 -11.5172 1.18394 0.290701 1.18394 -20.4229 0.547527 0.290701 0.547527 -6.25353 GPRESSURE: 666 -11.5172 1.18394 0.290701 1.18394 -20.4229 0.547527 0.290701 0.547527 -6.25353 ENERGY: 666 2047.9282 468.6834 0.0000 0.0000 -34767.8106 -32012.7618 0.0000 0.0000 0.0000 -64263.9609 0.0000 -64263.9609 -64263.9609 0.0000 -12.7312 -12.7312 55000000.0000 -12.7312 -12.7312 PRESSURE: 667 -6.03037 4.02774 0.907481 4.02774 -8.00665 3.91855 0.907481 3.91855 -3.28777 GPRESSURE: 667 -6.03037 4.02774 0.907481 4.02774 -8.00665 3.91855 0.907481 3.91855 -3.28777 ENERGY: 667 2062.6771 477.5091 0.0000 0.0000 -35093.5753 -30685.7821 0.0000 0.0000 0.0000 -63239.1713 0.0000 -63239.1713 -63239.1713 0.0000 -5.7749 -5.7749 55000000.0000 -5.7749 -5.7749 BRACKET: 0.0460496 1024.79 -7312.23 271.762 127245 PRESSURE: 668 -11.6044 1.16714 0.296188 1.16714 -20.5191 0.540915 0.296188 0.540915 -6.28583 GPRESSURE: 668 -11.6044 1.16714 0.296188 1.16714 -20.5191 0.540915 0.296188 0.540915 -6.28583 ENERGY: 668 2047.5290 468.5832 0.0000 0.0000 -34754.2612 -32025.4321 0.0000 0.0000 0.0000 -64263.5811 0.0000 -64263.5811 -64263.5811 0.0000 -12.8031 -12.8031 55000000.0000 -12.8031 -12.8031 BRACKET: 0.0322347 1024.79 -750.89 271.762 127245 PRESSURE: 669 -11.5408 1.17933 0.292099 1.17933 -20.4496 0.545621 0.292099 0.545621 -6.26238 GPRESSURE: 669 -11.5408 1.17933 0.292099 1.17933 -20.4496 0.545621 0.292099 0.545621 -6.26238 ENERGY: 669 2047.8206 468.6540 0.0000 0.0000 -34764.2430 -32016.2457 0.0000 0.0000 0.0000 -64264.0142 0.0000 -64264.0142 -64264.0142 0.0000 -12.7509 -12.7509 55000000.0000 -12.7509 -12.7509 BRACKET: 0.00153499 0.433087 -750.89 -5.09271 271.762 PRESSURE: 670 -11.5385 1.17978 0.291958 1.17978 -20.447 0.545806 0.291958 0.545806 -6.26151 GPRESSURE: 670 -11.5385 1.17978 0.291958 1.17978 -20.447 0.545806 0.291958 0.545806 -6.26151 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670 2047.8312 468.6568 0.0000 0.0000 -34764.5991 -32015.9028 0.0000 0.0000 0.0000 -64264.0139 0.0000 -64264.0139 -64264.0139 0.0000 -12.7490 -12.7490 55000000.0000 -12.7490 -12.7490 BRACKET: 0.00117341 0.433087 -750.89 -5.09271 22.2767 PRESSURE: 671 -11.5404 1.17941 0.292073 1.17941 -20.4491 0.545656 0.292073 0.545656 -6.26222 GPRESSURE: 671 -11.5404 1.17941 0.292073 1.17941 -20.4491 0.545656 0.292073 0.545656 -6.26222 ENERGY: 671 2047.8226 468.6545 0.0000 0.0000 -34764.3093 -32016.1820 0.0000 0.0000 0.0000 -64264.0142 0.0000 -64264.0142 -64264.0142 0.0000 -12.7506 -12.7506 55000000.0000 -12.7506 -12.7506 BRACKET: 4.01754e-05 0.000364023 -5.09271 -0.00292904 22.2767 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.43682 PRESSURE: 672 -11.4798 1.13725 0.30593 1.13725 -20.5533 0.631409 0.30593 0.631409 -6.2651 GPRESSURE: 672 -11.4798 1.13725 0.30593 1.13725 -20.5533 0.631409 0.30593 0.631409 -6.2651 ENERGY: 672 2048.2102 467.1925 0.0000 0.0000 -34801.0541 -32020.7611 0.0000 0.0000 0.0000 -64306.4124 0.0000 -64306.4124 -64306.4124 0.0000 -12.7661 -12.7661 55000000.0000 -12.7661 -12.7661 PRESSURE: 673 -11.3759 1.12577 0.316523 1.12577 -20.4892 0.72735 0.316523 0.72735 -6.23277 GPRESSURE: 673 -11.3759 1.12577 0.316523 1.12577 -20.4892 0.72735 0.316523 0.72735 -6.23277 ENERGY: 673 2048.7997 465.9531 0.0000 0.0000 -34839.4697 -32009.5183 0.0000 0.0000 0.0000 -64334.2352 0.0000 -64334.2352 -64334.2352 0.0000 -12.6993 -12.6993 55000000.0000 -12.6993 -12.6993 PRESSURE: 674 -11.0254 1.19627 0.345269 1.19627 -19.7746 1.04455 0.345269 1.04455 -6.02787 GPRESSURE: 674 -11.0254 1.19627 0.345269 1.19627 -19.7746 1.04455 0.345269 1.04455 -6.02787 ENERGY: 674 2050.5818 464.1453 0.0000 0.0000 -34921.5689 -31930.8183 0.0000 0.0000 0.0000 -64337.6602 0.0000 -64337.6602 -64337.6602 0.0000 -12.2759 -12.2759 55000000.0000 -12.2759 -12.2759 PRESSURE: 675 -9.25682 2.50325 0.795808 2.50325 -12.5019 3.86862 0.795808 3.86862 -4.23612 GPRESSURE: 675 -9.25682 2.50325 0.795808 2.50325 -12.5019 3.86862 0.795808 3.86862 -4.23612 ENERGY: 675 2056.5411 463.2268 0.0000 0.0000 -35109.4260 -31233.7258 0.0000 0.0000 0.0000 -63823.3839 0.0000 -63823.3839 -63823.3839 0.0000 -8.6650 -8.6650 55000000.0000 -8.6650 -8.6650 BRACKET: 0.0208115 514.276 -5845.38 5998.92 94268.2 PRESSURE: 676 -11.2133 1.14595 0.328843 1.14595 -20.2181 0.867044 0.328843 0.867044 -6.15011 GPRESSURE: 676 -11.2133 1.14595 0.328843 1.14595 -20.2181 0.867044 0.328843 0.867044 -6.15011 ENERGY: 676 2049.6588 464.8690 0.0000 0.0000 -34882.7422 -31977.9943 0.0000 0.0000 0.0000 -64346.2088 0.0000 -64346.2088 -64346.2088 0.0000 -12.5272 -12.5272 55000000.0000 -12.5272 -12.5272 BRACKET: 0.00693717 11.9736 -5845.38 -333.959 5998.92 PRESSURE: 677 -11.1967 1.14943 0.33015 1.14943 -20.1836 0.881863 0.33015 0.881863 -6.14027 GPRESSURE: 677 -11.1967 1.14943 0.33015 1.14943 -20.1836 0.881863 0.33015 0.881863 -6.14027 ENERGY: 677 2049.7434 464.7881 0.0000 0.0000 -34886.5543 -31974.2052 0.0000 0.0000 0.0000 -64346.2280 0.0000 -64346.2280 -64346.2280 0.0000 -12.5068 -12.5068 55000000.0000 -12.5068 -12.5068 BRACKET: 0.00320482 8.56782 -333.959 216.453 5998.92 PRESSURE: 678 -11.2033 1.14803 0.329632 1.14803 -20.1973 0.875998 0.329632 0.875998 -6.14418 GPRESSURE: 678 -11.2033 1.14803 0.329632 1.14803 -20.1973 0.875998 0.329632 0.875998 -6.14418 ENERGY: 678 2049.7100 464.8195 0.0000 0.0000 -34885.0601 -31975.7110 0.0000 0.0000 0.0000 -64346.2415 0.0000 -64346.2415 -64346.2415 0.0000 -12.5149 -12.5149 55000000.0000 -12.5149 -12.5149 BRACKET: 0.000320482 0.0327351 -333.959 -0.811226 216.453 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.76794 PRESSURE: 679 -11.2079 1.07572 0.306128 1.07572 -20.3383 0.863853 0.306128 0.863853 -6.14802 GPRESSURE: 679 -11.2079 1.07572 0.306128 1.07572 -20.3383 0.863853 0.306128 0.863853 -6.14802 ENERGY: 679 2049.9975 463.0450 0.0000 0.0000 -34920.5554 -31986.4237 0.0000 0.0000 0.0000 -64393.9366 0.0000 -64393.9366 -64393.9366 0.0000 -12.5647 -12.5647 55000000.0000 -12.5647 -12.5647 PRESSURE: 680 -11.1434 1.00376 0.271952 1.00376 -20.3887 0.853954 0.271952 0.853954 -6.10854 GPRESSURE: 680 -11.1434 1.00376 0.271952 1.00376 -20.3887 0.853954 0.271952 0.853954 -6.10854 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680 2050.5609 461.6642 0.0000 0.0000 -34958.0505 -31984.2426 0.0000 0.0000 0.0000 -64430.0680 0.0000 -64430.0680 -64430.0680 0.0000 -12.5469 -12.5469 55000000.0000 -12.5469 -12.5469 PRESSURE: 681 -10.7551 0.847505 0.15466 0.847505 -20.2249 0.842521 0.15466 0.842521 -5.84652 GPRESSURE: 681 -10.7551 0.847505 0.15466 0.847505 -20.2249 0.842521 0.15466 0.842521 -5.84652 ENERGY: 681 2052.5105 460.0866 0.0000 0.0000 -35039.3999 -31934.8183 0.0000 0.0000 0.0000 -64461.6211 0.0000 -64461.6211 -64461.6211 0.0000 -12.2755 -12.2755 55000000.0000 -12.2755 -12.2755 PRESSURE: 682 -7.90676 0.603083 -0.972686 0.603083 -18.4163 0.482161 -0.972686 0.482161 -2.96728 GPRESSURE: 682 -7.90676 0.603083 -0.972686 0.603083 -18.4163 0.482161 -0.972686 0.482161 -2.96728 ENERGY: 682 2059.6712 461.6777 0.0000 0.0000 -35231.2972 -31452.7252 0.0000 0.0000 0.0000 -64162.6737 0.0000 -64162.6737 -64162.6737 0.0000 -9.7634 -9.7634 55000000.0000 -9.7634 -9.7634 BRACKET: 0.0181262 298.947 -9957.19 299.812 71095.2 PRESSURE: 683 -10.8127 0.86412 0.170752 0.86412 -20.2581 0.843579 0.170752 0.843579 -5.88748 GPRESSURE: 683 -10.8127 0.86412 0.170752 0.86412 -20.2581 0.843579 0.170752 0.843579 -5.88748 ENERGY: 683 2052.2664 460.1732 0.0000 0.0000 -35030.8653 -31942.9877 0.0000 0.0000 0.0000 -64461.4133 0.0000 -64461.4133 -64461.4133 0.0000 -12.3194 -12.3194 55000000.0000 -12.3194 -12.3194 BRACKET: 0.0126884 298.947 -974.789 299.812 71095.2 PRESSURE: 684 -10.769 0.851395 0.158526 0.851395 -20.233 0.842777 0.158526 0.842777 -5.85643 GPRESSURE: 684 -10.769 0.851395 0.158526 0.851395 -20.233 0.842777 0.158526 0.842777 -5.85643 ENERGY: 684 2052.4527 460.1054 0.0000 0.0000 -35037.4043 -31936.7956 0.0000 0.0000 0.0000 -64461.6419 0.0000 -64461.6419 -64461.6419 0.0000 -12.2861 -12.2861 55000000.0000 -12.2861 -12.2861 BRACKET: 0.000604207 0.228577 -974.789 -3.94988 299.812 PRESSURE: 685 -10.7676 0.851006 0.158142 0.851006 -20.2322 0.842752 0.158142 0.842752 -5.85545 GPRESSURE: 685 -10.7676 0.851006 0.158142 0.851006 -20.2322 0.842752 0.158142 0.842752 -5.85545 ENERGY: 685 2052.4584 460.1034 0.0000 0.0000 -35037.6036 -31936.6000 0.0000 0.0000 0.0000 -64461.6417 0.0000 -64461.6417 -64461.6417 0.0000 -12.2851 -12.2851 55000000.0000 -12.2851 -12.2851 BRACKET: 0.000477581 0.228577 -974.789 -3.94988 26.2328 PRESSURE: 686 -10.7688 0.851344 0.158476 0.851344 -20.2329 0.842774 0.158476 0.842774 -5.8563 GPRESSURE: 686 -10.7688 0.851344 0.158476 0.851344 -20.2329 0.842774 0.158476 0.842774 -5.8563 ENERGY: 686 2052.4534 460.1051 0.0000 0.0000 -35037.4304 -31936.7701 0.0000 0.0000 0.0000 -64461.6419 0.0000 -64461.6419 -64461.6419 0.0000 -12.2860 -12.2860 55000000.0000 -12.2860 -12.2860 BRACKET: 1.40696e-05 0.000160345 -3.94988 -0.00147512 26.2328 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.21602 PRESSURE: 687 -10.7073 0.922824 0.112407 0.922824 -20.567 0.617171 0.112407 0.617171 -5.77012 GPRESSURE: 687 -10.7073 0.922824 0.112407 0.922824 -20.567 0.617171 0.112407 0.617171 -5.77012 ENERGY: 687 2053.1995 459.6682 0.0000 0.0000 -35070.1077 -31950.2324 0.0000 0.0000 0.0000 -64507.4724 0.0000 -64507.4724 -64507.4724 0.0000 -12.3481 -12.3481 55000000.0000 -12.3481 -12.3481 PRESSURE: 688 -10.5206 1.03449 -0.00384223 1.03449 -20.7327 0.375982 -0.00384223 0.375982 -5.46829 GPRESSURE: 688 -10.5206 1.03449 -0.00384223 1.03449 -20.7327 0.375982 -0.00384223 0.375982 -5.46829 ENERGY: 688 2054.3013 459.7002 0.0000 0.0000 -35105.8736 -31930.6608 0.0000 0.0000 0.0000 -64522.5329 0.0000 -64522.5329 -64522.5329 0.0000 -12.2405 -12.2405 55000000.0000 -12.2405 -12.2405 PRESSURE: 689 -9.41483 1.59346 -0.931784 1.59346 -20.512 -0.564613 -0.931784 -0.564613 -3.20469 GPRESSURE: 689 -9.41483 1.59346 -0.931784 1.59346 -20.512 -0.564613 -0.931784 -0.564613 -3.20469 ENERGY: 689 2057.5714 461.1747 0.0000 0.0000 -35187.4904 -31699.8954 0.0000 0.0000 0.0000 -64368.6397 0.0000 -64368.6397 -64368.6397 0.0000 -11.0438 -11.0438 55000000.0000 -11.0438 -11.0438 BRACKET: 0.00797325 153.893 -12041.1 1681.45 72132 PRESSURE: 690 -10.5501 1.01863 0.0150518 1.01863 -20.722 0.406506 0.0150518 0.406506 -5.51839 GPRESSURE: 690 -10.5501 1.01863 0.0150518 1.01863 -20.722 0.406506 0.0150518 0.406506 -5.51839 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690 2054.1572 459.6728 0.0000 0.0000 -35101.6193 -31934.9625 0.0000 0.0000 0.0000 -64522.7518 0.0000 -64522.7518 -64522.7518 0.0000 -12.2635 -12.2635 55000000.0000 -12.2635 -12.2635 BRACKET: 0.00265775 15.2794 -12041.1 -223.417 1681.45 PRESSURE: 691 -10.5467 1.02046 0.0129097 1.02046 -20.7234 0.402947 0.0129097 0.402947 -5.51271 GPRESSURE: 691 -10.5467 1.02046 0.0129097 1.02046 -20.7234 0.402947 0.0129097 0.402947 -5.51271 ENERGY: 691 2054.1740 459.6757 0.0000 0.0000 -35102.1209 -31934.4847 0.0000 0.0000 0.0000 -64522.7559 0.0000 -64522.7559 -64522.7559 0.0000 -12.2609 -12.2609 55000000.0000 -12.2609 -12.2609 BRACKET: 0.000304083 0.222962 -223.417 -3.63598 1681.45 PRESSURE: 692 -10.5442 1.02183 0.0112983 1.02183 -20.7244 0.400289 0.0112983 0.400289 -5.50844 GPRESSURE: 692 -10.5442 1.02183 0.0112983 1.02183 -20.7244 0.400289 0.0112983 0.400289 -5.50844 ENERGY: 692 2054.1866 459.6779 0.0000 0.0000 -35102.4947 -31934.1236 0.0000 0.0000 0.0000 -64522.7538 0.0000 -64522.7538 -64522.7538 0.0000 -12.2590 -12.2590 55000000.0000 -12.2590 -12.2590 BRACKET: 6.28218e-05 0.00409342 -223.417 -3.63598 160.983 PRESSURE: 693 -10.5465 1.0206 0.0127492 1.0206 -20.7235 0.402682 0.0127492 0.402682 -5.51228 GPRESSURE: 693 -10.5465 1.0206 0.0127492 1.0206 -20.7235 0.402682 0.0127492 0.402682 -5.51228 ENERGY: 693 2054.1753 459.6759 0.0000 0.0000 -35102.1583 -31934.4488 0.0000 0.0000 0.0000 -64522.7559 0.0000 -64522.7559 -64522.7559 0.0000 -12.2607 -12.2607 55000000.0000 -12.2607 -12.2607 BRACKET: 3.86956e-05 0.00409342 -223.417 -3.63598 12.7865 PRESSURE: 694 -10.5467 1.02049 0.0128742 1.02049 -20.7234 0.402888 0.0128742 0.402888 -5.51261 GPRESSURE: 694 -10.5467 1.02049 0.0128742 1.02049 -20.7234 0.402888 0.0128742 0.402888 -5.51261 ENERGY: 694 2054.1743 459.6757 0.0000 0.0000 -35102.1292 -31934.4767 0.0000 0.0000 0.0000 -64522.7559 0.0000 -64522.7559 -64522.7559 0.0000 -12.2609 -12.2609 55000000.0000 -12.2609 -12.2609 BRACKET: 2.68068e-06 1.3342e-05 -3.63598 -0.000456377 12.7865 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.02848 PRESSURE: 695 -10.7171 1.19723 -0.00555381 1.19723 -20.9716 0.216735 -0.00555381 0.216735 -5.49376 GPRESSURE: 695 -10.7171 1.19723 -0.00555381 1.19723 -20.9716 0.216735 -0.00555381 0.216735 -5.49376 ENERGY: 695 2054.5583 459.8632 0.0000 0.0000 -35119.0359 -31961.3022 0.0000 0.0000 0.0000 -64565.9166 0.0000 -64565.9166 -64565.9166 0.0000 -12.3942 -12.3942 55000000.0000 -12.3942 -12.3942 PRESSURE: 696 -10.7847 1.35609 -0.0521782 1.35609 -21.0414 0.053343 -0.0521782 0.053343 -5.38782 GPRESSURE: 696 -10.7847 1.35609 -0.0521782 1.35609 -21.0414 0.053343 -0.0521782 0.053343 -5.38782 ENERGY: 696 2055.2779 460.4411 0.0000 0.0000 -35138.5830 -31964.4668 0.0000 0.0000 0.0000 -64587.3308 0.0000 -64587.3308 -64587.3308 0.0000 -12.4046 -12.4046 55000000.0000 -12.4046 -12.4046 PRESSURE: 697 -10.6069 1.69345 -0.234928 1.69345 -20.6847 -0.289576 -0.234928 -0.289576 -4.90286 GPRESSURE: 697 -10.6069 1.69345 -0.234928 1.69345 -20.6847 -0.289576 -0.234928 -0.289576 -4.90286 ENERGY: 697 2057.7279 462.7762 0.0000 0.0000 -35185.5125 -31901.2151 0.0000 0.0000 0.0000 -64566.2236 0.0000 -64566.2236 -64566.2236 0.0000 -12.0648 -12.0648 55000000.0000 -12.0648 -12.0648 BRACKET: 0.00816654 21.4142 -11700.7 -4092.41 12650.4 PRESSURE: 698 -10.7797 1.43706 -0.0873012 1.43706 -21.0143 -0.0292501 -0.0873012 -0.0292501 -5.29936 GPRESSURE: 698 -10.7797 1.43706 -0.0873012 1.43706 -21.0143 -0.0292501 -0.0873012 -0.0292501 -5.29936 ENERGY: 698 2055.7782 460.8902 0.0000 0.0000 -35149.6359 -31957.3671 0.0000 0.0000 0.0000 -64590.3345 0.0000 -64590.3345 -64590.3345 0.0000 -12.3644 -12.3644 55000000.0000 -12.3644 -12.3644 BRACKET: 0.00544436 24.1109 -4092.41 -186.208 12650.4 PRESSURE: 699 -10.7732 1.46081 -0.0988717 1.46081 -20.9987 -0.0535156 -0.0988717 -0.0535156 -5.26921 GPRESSURE: 699 -10.7732 1.46081 -0.0988717 1.46081 -20.9987 -0.0535156 -0.0988717 -0.0535156 -5.26921 ENERGY: 699 2055.9396 461.0396 0.0000 0.0000 -35152.9634 -31954.1918 0.0000 0.0000 0.0000 -64590.1760 0.0000 -64590.1760 -64590.1760 0.0000 -12.3470 -12.3470 55000000.0000 -12.3470 -12.3470 BRACKET: 0.00180254 3.00369 -4092.41 -186.208 972.035 PRESSURE: 700 -10.7788 1.44089 -0.0891219 1.44089 -21.012 -0.033148 -0.0891219 -0.033148 -5.29463 GPRESSURE: 700 -10.7788 1.44089 -0.0891219 1.44089 -21.012 -0.033148 -0.0891219 -0.033148 -5.29463 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700 2055.8037 460.9137 0.0000 0.0000 -35150.1682 -31956.8899 0.0000 0.0000 0.0000 -64590.3406 0.0000 -64590.3406 -64590.3406 0.0000 -12.3618 -12.3618 55000000.0000 -12.3618 -12.3618 BRACKET: 0.000404646 0.164555 -186.208 -0.61797 972.035 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 3.80736 PRESSURE: 701 -11.0507 1.49241 0.158421 1.49241 -20.9298 0.0442273 0.158421 0.0442273 -5.8545 GPRESSURE: 701 -11.0507 1.49241 0.158421 1.49241 -20.9298 0.0442273 0.158421 0.0442273 -5.8545 ENERGY: 701 2056.4323 462.0951 0.0000 0.0000 -35163.3813 -32007.8610 0.0000 0.0000 0.0000 -64652.7148 0.0000 -64652.7148 -64652.7148 0.0000 -12.6117 -12.6117 55000000.0000 -12.6117 -12.6117 PRESSURE: 702 -11.1211 1.58928 0.342378 1.58928 -20.5304 0.0417167 0.342378 0.0417167 -6.10227 GPRESSURE: 702 -11.1211 1.58928 0.342378 1.58928 -20.5304 0.0417167 0.342378 0.0417167 -6.10227 ENERGY: 702 2057.6721 463.9252 0.0000 0.0000 -35181.5932 -32005.2294 0.0000 0.0000 0.0000 -64665.2253 0.0000 -64665.2253 -64665.2253 0.0000 -12.5846 -12.5846 55000000.0000 -12.5846 -12.5846 PRESSURE: 703 -10.5837 2.06354 0.672492 2.06354 -18.115 -0.231833 0.672492 -0.231833 -5.91106 GPRESSURE: 703 -10.5837 2.06354 0.672492 2.06354 -18.115 -0.231833 0.672492 -0.231833 -5.91106 ENERGY: 703 2061.9996 469.5557 0.0000 0.0000 -35233.1642 -31807.6727 0.0000 0.0000 0.0000 -64509.2815 0.0000 -64509.2815 -64509.2815 0.0000 -11.5366 -11.5366 55000000.0000 -11.5366 -11.5366 BRACKET: 0.00707446 155.944 -15617.7 5254.22 69738.3 PRESSURE: 704 -11.1221 1.55961 0.300106 1.55961 -20.6643 0.0490354 0.300106 0.0490354 -6.06391 GPRESSURE: 704 -11.1221 1.55961 0.300106 1.55961 -20.6643 0.0490354 0.300106 0.0490354 -6.06391 ENERGY: 704 2057.3064 463.4090 0.0000 0.0000 -35176.5945 -32010.8393 0.0000 0.0000 0.0000 -64666.7186 0.0000 -64666.7186 -64666.7186 0.0000 -12.6168 -12.6168 55000000.0000 -12.6168 -12.6168 BRACKET: 0.00235815 14.0037 -15617.7 -124.437 5254.22 PRESSURE: 705 -11.1225 1.56239 0.304412 1.56239 -20.6521 0.0485064 0.304412 0.0485064 -6.06839 GPRESSURE: 705 -11.1225 1.56239 0.304412 1.56239 -20.6521 0.0485064 0.304412 0.0485064 -6.06839 ENERGY: 705 2057.3412 463.4588 0.0000 0.0000 -35177.0804 -32010.4300 0.0000 0.0000 0.0000 -64666.7104 0.0000 -64666.7104 -64666.7104 0.0000 -12.6143 -12.6143 55000000.0000 -12.6143 -12.6143 BRACKET: 0.00183013 14.0037 -15617.7 -124.437 403.345 PRESSURE: 706 -11.1222 1.56026 0.301124 1.56026 -20.6614 0.0489146 0.301124 0.0489146 -6.06498 GPRESSURE: 706 -11.1222 1.56026 0.301124 1.56026 -20.6614 0.0489146 0.301124 0.0489146 -6.06498 ENERGY: 706 2057.3146 463.4207 0.0000 0.0000 -35176.7089 -32010.7458 0.0000 0.0000 0.0000 -64666.7194 0.0000 -64666.7194 -64666.7194 0.0000 -12.6162 -12.6162 55000000.0000 -12.6162 -12.6162 BRACKET: 5.86693e-05 0.00903312 -124.437 -0.111206 403.345 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.58093 PRESSURE: 707 -11.3399 1.53061 0.396705 1.53061 -20.7703 0.136822 0.396705 0.136822 -6.35601 GPRESSURE: 707 -11.3399 1.53061 0.396705 1.53061 -20.7703 0.136822 0.396705 0.136822 -6.35601 ENERGY: 707 2057.6158 463.7856 0.0000 0.0000 -35181.3032 -32052.6378 0.0000 0.0000 0.0000 -64712.5395 0.0000 -64712.5395 -64712.5395 0.0000 -12.8221 -12.8221 55000000.0000 -12.8221 -12.8221 PRESSURE: 708 -11.4578 1.5293 0.454233 1.5293 -20.828 0.191467 0.454233 0.191467 -6.5374 GPRESSURE: 708 -11.4578 1.5293 0.454233 1.5293 -20.828 0.191467 0.454233 0.191467 -6.5374 ENERGY: 708 2058.2694 464.6033 0.0000 0.0000 -35187.8598 -32077.8370 0.0000 0.0000 0.0000 -64742.8241 0.0000 -64742.8241 -64742.8241 0.0000 -12.9411 -12.9411 55000000.0000 -12.9411 -12.9411 PRESSURE: 709 -11.43 1.58984 0.517891 1.58984 -20.8045 0.252614 0.517891 0.252614 -6.72062 GPRESSURE: 709 -11.43 1.58984 0.517891 1.58984 -20.8045 0.252614 0.517891 0.252614 -6.72062 ENERGY: 709 2060.6353 467.6267 0.0000 0.0000 -35206.5226 -32091.1358 0.0000 0.0000 0.0000 -64769.3964 0.0000 -64769.3964 -64769.3964 0.0000 -12.9851 -12.9851 55000000.0000 -12.9851 -12.9851 PRESSURE: 710 -10.1278 1.97893 0.536106 1.97893 -20.1692 0.322122 0.536106 0.322122 -6.63738 GPRESSURE: 710 -10.1278 1.97893 0.536106 1.97893 -20.1692 0.322122 0.536106 0.322122 -6.63738 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710 2069.6154 479.4302 0.0000 0.0000 -35264.5435 -31972.4927 0.0000 0.0000 0.0000 -64687.9905 0.0000 -64687.9905 -64687.9905 0.0000 -12.3115 -12.3115 55000000.0000 -12.3115 -12.3115 BRACKET: 0.0211448 81.4059 -6804.29 -877.396 14076.6 PRESSURE: 711 -11.382 1.61137 0.52618 1.61137 -20.7776 0.260999 0.52618 0.260999 -6.73743 GPRESSURE: 711 -11.382 1.61137 0.52618 1.61137 -20.7776 0.260999 0.52618 0.260999 -6.73743 ENERGY: 711 2061.2781 468.4575 0.0000 0.0000 -35211.1071 -32088.4501 0.0000 0.0000 0.0000 -64769.8216 0.0000 -64769.8216 -64769.8216 0.0000 -12.9657 -12.9657 55000000.0000 -12.9657 -12.9657 BRACKET: 0.0140965 81.8311 -877.396 278.065 14076.6 PRESSURE: 712 -11.3949 1.60592 0.524294 1.60592 -20.7847 0.25906 0.524294 0.25906 -6.73391 GPRESSURE: 712 -11.3949 1.60592 0.524294 1.60592 -20.7847 0.25906 0.524294 0.25906 -6.73391 ENERGY: 712 2061.1187 468.2513 0.0000 0.0000 -35209.9823 -32089.2561 0.0000 0.0000 0.0000 -64769.8683 0.0000 -64769.8683 -64769.8683 0.0000 -12.9712 -12.9712 55000000.0000 -12.9712 -12.9712 BRACKET: 0.00140965 0.47195 -877.396 -1.32604 278.065 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.73191 PRESSURE: 713 -11.5782 1.50569 0.451576 1.50569 -21.0357 0.239445 0.451576 0.239445 -6.82878 GPRESSURE: 713 -11.5782 1.50569 0.451576 1.50569 -21.0357 0.239445 0.451576 0.239445 -6.82878 ENERGY: 713 2062.3808 469.4507 0.0000 0.0000 -35220.2428 -32127.1003 0.0000 0.0000 0.0000 -64815.5116 0.0000 -64815.5116 -64815.5116 0.0000 -13.1476 -13.1476 55000000.0000 -13.1476 -13.1476 PRESSURE: 714 -11.6927 1.41973 0.376848 1.41973 -21.1942 0.213906 0.376848 0.213906 -6.88669 GPRESSURE: 714 -11.6927 1.41973 0.376848 1.41973 -21.1942 0.213906 0.376848 0.213906 -6.88669 ENERGY: 714 2064.0429 471.1982 0.0000 0.0000 -35232.1103 -32152.2146 0.0000 0.0000 0.0000 -64849.0838 0.0000 -64849.0838 -64849.0838 0.0000 -13.2579 -13.2579 55000000.0000 -13.2579 -13.2579 PRESSURE: 715 -11.6785 1.28271 0.198009 1.28271 -21.2724 0.147303 0.198009 0.147303 -6.88859 GPRESSURE: 715 -11.6785 1.28271 0.198009 1.28271 -21.2724 0.147303 0.198009 0.147303 -6.88859 ENERGY: 715 2068.5671 476.3714 0.0000 0.0000 -35260.7330 -32164.1789 0.0000 0.0000 0.0000 -64879.9735 0.0000 -64879.9735 -64879.9735 0.0000 -13.2798 -13.2798 55000000.0000 -13.2798 -13.2798 PRESSURE: 716 -9.83905 1.1832 -0.670426 1.1832 -20.4183 -0.0743655 -0.670426 -0.0743655 -6.23448 GPRESSURE: 716 -9.83905 1.1832 -0.670426 1.1832 -20.4183 -0.0743655 -0.670426 -0.0743655 -6.23448 ENERGY: 716 2082.4129 493.6266 0.0000 0.0000 -35338.1075 -31963.0463 0.0000 0.0000 0.0000 -64725.1144 0.0000 -64725.1144 -64725.1144 0.0000 -12.1640 -12.1640 55000000.0000 -12.1640 -12.1640 BRACKET: 0.0180079 154.859 -9226.36 -781.447 33320.5 PRESSURE: 717 -11.6278 1.26044 0.152995 1.26044 -21.2517 0.131338 0.152995 0.131338 -6.86871 GPRESSURE: 717 -11.6278 1.26044 0.152995 1.26044 -21.2517 0.131338 0.152995 0.131338 -6.86871 ENERGY: 717 2069.6639 477.6788 0.0000 0.0000 -35267.2471 -32159.8306 0.0000 0.0000 0.0000 -64879.7349 0.0000 -64879.7349 -64879.7349 0.0000 -13.2494 -13.2494 55000000.0000 -13.2494 -13.2494 BRACKET: 0.00720315 30.8897 -9226.36 -781.447 1204.26 PRESSURE: 718 -11.6606 1.27361 0.180619 1.27361 -21.2656 0.141061 0.180619 0.141061 -6.88156 GPRESSURE: 718 -11.6606 1.27361 0.180619 1.27361 -21.2656 0.141061 0.180619 0.141061 -6.88156 ENERGY: 718 2068.9967 476.8816 0.0000 0.0000 -35263.2979 -32162.7436 0.0000 0.0000 0.0000 -64880.1633 0.0000 -64880.1633 -64880.1633 0.0000 -13.2693 -13.2693 55000000.0000 -13.2693 -13.2693 BRACKET: 0.00120053 0.428363 -781.447 -7.99214 1204.26 PRESSURE: 719 -11.6576 1.27226 0.177935 1.27226 -21.2644 0.140105 0.177935 0.140105 -6.88039 GPRESSURE: 719 -11.6576 1.27226 0.177935 1.27226 -21.2644 0.140105 0.177935 0.140105 -6.88039 ENERGY: 719 2069.0624 476.9598 0.0000 0.0000 -35263.6885 -32162.4932 0.0000 0.0000 0.0000 -64880.1596 0.0000 -64880.1596 -64880.1596 0.0000 -13.2675 -13.2675 55000000.0000 -13.2675 -13.2675 BRACKET: 0.000550761 0.189796 -781.447 -7.99214 110.701 PRESSURE: 720 -11.6603 1.27348 0.180352 1.27348 -21.2655 0.140965 0.180352 0.140965 -6.88144 GPRESSURE: 720 -11.6603 1.27348 0.180352 1.27348 -21.2655 0.140965 0.180352 0.140965 -6.88144 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720 2069.0032 476.8894 0.0000 0.0000 -35263.3369 -32162.7190 0.0000 0.0000 0.0000 -64880.1633 0.0000 -64880.1633 -64880.1633 0.0000 -13.2691 -13.2691 55000000.0000 -13.2691 -13.2691 BRACKET: 7.2196e-05 0.00371922 -7.99214 3.8525 110.701 PRESSURE: 721 -11.6604 1.27352 0.180439 1.27352 -21.2655 0.140997 0.180439 0.140997 -6.88148 GPRESSURE: 721 -11.6604 1.27352 0.180439 1.27352 -21.2655 0.140997 0.180439 0.140997 -6.88148 ENERGY: 721 2069.0011 476.8868 0.0000 0.0000 -35263.3242 -32162.7270 0.0000 0.0000 0.0000 -64880.1633 0.0000 -64880.1633 -64880.1633 0.0000 -13.2691 -13.2691 55000000.0000 -13.2691 -13.2691 BRACKET: 7.2196e-06 1.9469e-05 -7.99214 -0.00030334 3.8525 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.26192 PRESSURE: 722 -11.854 1.24745 0.201384 1.24745 -21.283 0.113431 0.201384 0.113431 -6.9492 GPRESSURE: 722 -11.854 1.24745 0.201384 1.24745 -21.283 0.113431 0.201384 0.113431 -6.9492 ENERGY: 722 2069.1544 476.6416 0.0000 0.0000 -35277.7546 -32185.6615 0.0000 0.0000 0.0000 -64917.6201 0.0000 -64917.6201 -64917.6201 0.0000 -13.3621 -13.3621 55000000.0000 -13.3621 -13.3621 PRESSURE: 723 -11.9737 1.23215 0.209858 1.23215 -21.2463 0.0838971 0.209858 0.0838971 -6.99315 GPRESSURE: 723 -11.9737 1.23215 0.209858 1.23215 -21.2463 0.0838971 0.209858 0.0838971 -6.99315 ENERGY: 723 2069.5750 476.6639 0.0000 0.0000 -35293.3109 -32198.8664 0.0000 0.0000 0.0000 -64945.9384 0.0000 -64945.9384 -64945.9384 0.0000 -13.4044 -13.4044 55000000.0000 -13.4044 -13.4044 PRESSURE: 724 -11.9985 1.23539 0.190519 1.23539 -20.9958 0.00983179 0.190519 0.00983179 -7.01444 GPRESSURE: 724 -11.9985 1.23539 0.190519 1.23539 -20.9958 0.00983179 0.190519 0.00983179 -7.01444 ENERGY: 724 2071.2194 477.5192 0.0000 0.0000 -35327.7838 -32195.8489 0.0000 0.0000 0.0000 -64974.8941 0.0000 -64974.8941 -64974.8941 0.0000 -13.3362 -13.3362 55000000.0000 -13.3362 -13.3362 PRESSURE: 725 -10.9734 1.47155 -0.0573051 1.47155 -19.4632 -0.294632 -0.0573051 -0.294632 -6.75974 GPRESSURE: 725 -10.9734 1.47155 -0.0573051 1.47155 -19.4632 -0.294632 -0.0573051 -0.294632 -6.75974 ENERGY: 725 2077.7323 482.5202 0.0000 0.0000 -35410.0225 -32035.6704 0.0000 0.0000 0.0000 -64885.4405 0.0000 -64885.4405 -64885.4405 0.0000 -12.3988 -12.3988 55000000.0000 -12.3988 -12.3988 BRACKET: 0.0200553 89.4536 -7124.69 -1386.59 17365 PRESSURE: 726 -11.9671 1.24221 0.179825 1.24221 -20.9135 -0.00897428 0.179825 -0.00897428 -7.00766 GPRESSURE: 726 -11.9671 1.24221 0.179825 1.24221 -20.9135 -0.00897428 0.179825 -0.00897428 -7.00766 ENERGY: 726 2071.6770 477.8210 0.0000 0.0000 -35335.2132 -32190.1733 0.0000 0.0000 0.0000 -64975.8886 0.0000 -64975.8886 -64975.8886 0.0000 -13.2961 -13.2961 55000000.0000 -13.2961 -13.2961 BRACKET: 0.0133702 90.4481 -1386.59 -88.9751 17365 PRESSURE: 727 -11.9277 1.25053 0.168056 1.25053 -20.8289 -0.0274496 0.168056 -0.0274496 -6.9983 GPRESSURE: 727 -11.9277 1.25053 0.168056 1.25053 -20.8289 -0.0274496 0.168056 -0.0274496 -6.9983 ENERGY: 727 2072.1256 478.1300 0.0000 0.0000 -35342.0514 -32183.4636 0.0000 0.0000 0.0000 -64975.2593 0.0000 -64975.2593 -64975.2593 0.0000 -13.2516 -13.2516 55000000.0000 -13.2516 -13.2516 BRACKET: 0.00254033 0.994518 -1386.59 -88.9751 1146.59 PRESSURE: 728 -11.9637 1.24295 0.178742 1.24295 -20.9055 -0.0107532 0.178742 -0.0107532 -7.00686 GPRESSURE: 728 -11.9637 1.24295 0.178742 1.24295 -20.9055 -0.0107532 0.178742 -0.0107532 -7.00686 ENERGY: 728 2071.7203 477.8503 0.0000 0.0000 -35335.8906 -32189.5721 0.0000 0.0000 0.0000 -64975.8921 0.0000 -64975.8921 -64975.8921 0.0000 -13.2920 -13.2920 55000000.0000 -13.2920 -13.2920 BRACKET: 0.00120332 0.63273 -88.9751 31.5052 1146.59 PRESSURE: 729 -11.9646 1.24275 0.179027 1.24275 -20.9076 -0.010287 0.179027 -0.010287 -7.00707 GPRESSURE: 729 -11.9646 1.24275 0.179027 1.24275 -20.9076 -0.010287 0.179027 -0.010287 -7.00707 ENERGY: 729 2071.7090 477.8426 0.0000 0.0000 -35335.7135 -32189.7306 0.0000 0.0000 0.0000 -64975.8925 0.0000 -64975.8925 -64975.8925 0.0000 -13.2931 -13.2931 55000000.0000 -13.2931 -13.2931 BRACKET: 0.000120332 0.00395861 -88.9751 -0.0332471 31.5052 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.39397 PRESSURE: 730 -12.0537 1.19986 0.171855 1.19986 -20.9531 0.0101597 0.171855 0.0101597 -7.02438 GPRESSURE: 730 -12.0537 1.19986 0.171855 1.19986 -20.9531 0.0101597 0.171855 0.0101597 -7.02438 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730 2070.9881 475.9989 0.0000 0.0000 -35353.7601 -32206.6303 0.0000 0.0000 0.0000 -65013.4034 0.0000 -65013.4034 -65013.4034 0.0000 -13.3437 -13.3437 55000000.0000 -13.3437 -13.3437 PRESSURE: 731 -12.0887 1.15859 0.151092 1.15859 -20.9626 0.0258269 0.151092 0.0258269 -7.01357 GPRESSURE: 731 -12.0887 1.15859 0.151092 1.15859 -20.9626 0.0258269 0.151092 0.0258269 -7.01357 ENERGY: 731 2070.5075 474.5104 0.0000 0.0000 -35372.6647 -32216.0897 0.0000 0.0000 0.0000 -65043.7365 0.0000 -65043.7365 -65043.7365 0.0000 -13.3550 -13.3550 55000000.0000 -13.3550 -13.3550 PRESSURE: 732 -12.0017 1.07586 0.0639891 1.07586 -20.8725 0.0421618 0.0639891 0.0421618 -6.88939 GPRESSURE: 732 -12.0017 1.07586 0.0639891 1.07586 -20.8725 0.0421618 0.0639891 0.0421618 -6.88939 ENERGY: 732 2070.2678 472.6023 0.0000 0.0000 -35413.0848 -32211.7731 0.0000 0.0000 0.0000 -65081.9878 0.0000 -65081.9878 -65081.9878 0.0000 -13.2545 -13.2545 55000000.0000 -13.2545 -13.2545 PRESSURE: 733 -11.1324 0.900398 -0.426 0.900398 -20.1735 -0.059411 -0.426 -0.059411 -5.84631 GPRESSURE: 733 -11.1324 0.900398 -0.426 0.900398 -20.1735 -0.059411 -0.426 -0.059411 -5.84631 ENERGY: 733 2072.6789 473.0741 0.0000 0.0000 -35505.0701 -32074.9409 0.0000 0.0000 0.0000 -65034.2581 0.0000 -65034.2581 -65034.2581 0.0000 -12.3841 -12.3841 55000000.0000 -12.3841 -12.3841 BRACKET: 0.0177035 47.7298 -9057.62 -3752.49 15022.3 PRESSURE: 734 -11.8834 1.03433 -0.00412378 1.03433 -20.7747 0.0407786 -0.00412378 0.0407786 -6.76564 GPRESSURE: 734 -11.8834 1.03433 -0.00412378 1.03433 -20.7747 0.0407786 -0.00412378 0.0407786 -6.76564 ENERGY: 734 2070.4956 472.1931 0.0000 0.0000 -35433.8160 -32197.3025 0.0000 0.0000 0.0000 -65088.4297 0.0000 -65088.4297 -65088.4297 0.0000 -13.1413 -13.1413 55000000.0000 -13.1413 -13.1413 BRACKET: 0.0118024 54.1716 -3752.49 -703.445 15022.3 PRESSURE: 735 -11.8353 1.02081 -0.0302755 1.02081 -20.7359 0.0385064 -0.0302755 0.0385064 -6.71495 GPRESSURE: 735 -11.8353 1.02081 -0.0302755 1.02081 -20.7359 0.0385064 -0.0302755 0.0385064 -6.71495 ENERGY: 735 2070.6139 472.1328 0.0000 0.0000 -35440.5353 -32190.7939 0.0000 0.0000 0.0000 -65088.5826 0.0000 -65088.5826 -65088.5826 0.0000 -13.0954 -13.0954 55000000.0000 -13.0954 -13.0954 BRACKET: 0.00896212 54.3246 -703.445 373.018 15022.3 PRESSURE: 736 -11.8524 1.02547 -0.0210256 1.02547 -20.7497 0.0393992 -0.0210256 0.0393992 -6.73304 GPRESSURE: 736 -11.8524 1.02547 -0.0210256 1.02547 -20.7497 0.0393992 -0.0210256 0.0393992 -6.73304 ENERGY: 736 2070.5708 472.1498 0.0000 0.0000 -35438.2204 -32193.1393 0.0000 0.0000 0.0000 -65088.6392 0.0000 -65088.6392 -65088.6392 0.0000 -13.1117 -13.1117 55000000.0000 -13.1117 -13.1117 BRACKET: 0.000896212 0.209507 -703.445 -3.63586 373.018 PRESSURE: 737 -11.8507 1.025 -0.0219372 1.025 -20.7483 0.0393158 -0.0219372 0.0393158 -6.73127 GPRESSURE: 737 -11.8507 1.025 -0.0219372 1.025 -20.7483 0.0393158 -0.0219372 0.0393158 -6.73127 ENERGY: 737 2070.5750 472.1479 0.0000 0.0000 -35438.4515 -32192.9102 0.0000 0.0000 0.0000 -65088.6387 0.0000 -65088.6387 -65088.6387 0.0000 -13.1101 -13.1101 55000000.0000 -13.1101 -13.1101 BRACKET: 0.000619501 0.209507 -703.445 -3.63586 33.6673 PRESSURE: 738 -11.8522 1.02542 -0.0211166 1.02542 -20.7496 0.0393909 -0.0211166 0.0393909 -6.73287 GPRESSURE: 738 -11.8522 1.02542 -0.0211166 1.02542 -20.7496 0.0393909 -0.0211166 0.0393909 -6.73287 ENERGY: 738 2070.5712 472.1496 0.0000 0.0000 -35438.2435 -32193.1165 0.0000 0.0000 0.0000 -65088.6392 0.0000 -65088.6392 -65088.6392 0.0000 -13.1115 -13.1115 55000000.0000 -13.1115 -13.1115 BRACKET: 3.07457e-05 0.000466918 -3.63586 0.0910097 33.6673 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.283 PRESSURE: 739 -11.9303 1.0814 0.00928493 1.0814 -20.8121 0.000914054 0.00928493 0.000914054 -6.67029 GPRESSURE: 739 -11.9303 1.0814 0.00928493 1.0814 -20.8121 0.000914054 0.00928493 0.000914054 -6.67029 ENERGY: 739 2068.5747 470.1404 0.0000 0.0000 -35452.3153 -32207.6507 0.0000 0.0000 0.0000 -65121.2508 0.0000 -65121.2508 -65121.2508 0.0000 -13.1376 -13.1376 55000000.0000 -13.1376 -13.1376 PRESSURE: 740 -11.9439 1.1436 0.0160005 1.1436 -20.8162 -0.0622241 0.0160005 -0.0622241 -6.53635 GPRESSURE: 740 -11.9439 1.1436 0.0160005 1.1436 -20.8162 -0.0622241 0.0160005 -0.0622241 -6.53635 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740 2066.8042 468.4810 0.0000 0.0000 -35467.6246 -32209.7315 0.0000 0.0000 0.0000 -65142.0709 0.0000 -65142.0709 -65142.0709 0.0000 -13.0988 -13.0988 55000000.0000 -13.0988 -13.0988 PRESSURE: 741 -11.7474 1.31734 -0.0931359 1.31734 -20.635 -0.308283 -0.0931359 -0.308283 -5.91446 GPRESSURE: 741 -11.7474 1.31734 -0.0931359 1.31734 -20.635 -0.308283 -0.0931359 -0.308283 -5.91446 ENERGY: 741 2063.9404 466.2091 0.0000 0.0000 -35502.2138 -32164.4678 0.0000 0.0000 0.0000 -65136.5321 0.0000 -65136.5321 -65136.5321 0.0000 -12.7656 -12.7656 55000000.0000 -12.7656 -12.7656 BRACKET: 0.00889326 20.8201 -9108.91 -4802.58 7957.37 PRESSURE: 742 -11.9013 1.2053 -0.00461105 1.2053 -20.7734 -0.140902 -0.00461105 -0.140902 -6.34795 GPRESSURE: 742 -11.9013 1.2053 -0.00461105 1.2053 -20.7734 -0.140902 -0.00461105 -0.140902 -6.34795 ENERGY: 742 2065.4956 467.3604 0.0000 0.0000 -35481.4376 -32200.1095 0.0000 0.0000 0.0000 -65148.6911 0.0000 -65148.6911 -65148.6911 0.0000 -13.0076 -13.0076 55000000.0000 -13.0076 -13.0076 BRACKET: 0.00592884 12.159 -4802.58 -370.845 7957.37 PRESSURE: 743 -11.8912 1.21489 -0.00990806 1.21489 -20.7639 -0.154195 -0.00990806 -0.154195 -6.31476 GPRESSURE: 743 -11.8912 1.21489 -0.00990806 1.21489 -20.7639 -0.154195 -0.00990806 -0.154195 -6.31476 ENERGY: 743 2065.3263 467.2241 0.0000 0.0000 -35483.4306 -32197.8188 0.0000 0.0000 0.0000 -65148.6989 0.0000 -65148.6989 -65148.6989 0.0000 -12.9900 -12.9900 55000000.0000 -12.9900 -12.9900 BRACKET: 0.00344716 12.1668 -370.845 329.363 7957.37 PRESSURE: 744 -11.8961 1.21036 -0.00734398 1.21036 -20.7684 -0.147896 -0.00734398 -0.147896 -6.33053 GPRESSURE: 744 -11.8961 1.21036 -0.00734398 1.21036 -20.7684 -0.147896 -0.00734398 -0.147896 -6.33053 ENERGY: 744 2065.4051 467.2872 0.0000 0.0000 -35482.4963 -32198.9213 0.0000 0.0000 0.0000 -65148.7253 0.0000 -65148.7253 -65148.7253 0.0000 -12.9984 -12.9984 55000000.0000 -12.9984 -12.9984 BRACKET: 0.000344716 0.0342418 -370.845 -1.16226 329.363 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.20952 PRESSURE: 745 -11.9335 1.29729 0.0606871 1.29729 -20.8242 -0.181286 0.0606871 -0.181286 -6.32256 GPRESSURE: 745 -11.9335 1.29729 0.0606871 1.29729 -20.8242 -0.181286 0.0606871 -0.181286 -6.32256 ENERGY: 745 2061.7840 464.9624 0.0000 0.0000 -35490.2822 -32215.6993 0.0000 0.0000 0.0000 -65179.2352 0.0000 -65179.2352 -65179.2352 0.0000 -13.0268 -13.0268 55000000.0000 -13.0268 -13.0268 PRESSURE: 746 -11.904 1.37649 0.115663 1.37649 -20.8319 -0.21332 0.115663 -0.21332 -6.286 GPRESSURE: 746 -11.904 1.37649 0.115663 1.37649 -20.8319 -0.21332 0.115663 -0.21332 -6.286 ENERGY: 746 2058.4254 463.0503 0.0000 0.0000 -35499.0866 -32223.3736 0.0000 0.0000 0.0000 -65200.9844 0.0000 -65200.9844 -65200.9844 0.0000 -13.0073 -13.0073 55000000.0000 -13.0073 -13.0073 PRESSURE: 747 -11.651 1.52001 0.19852 1.52001 -20.7109 -0.272431 0.19852 -0.272431 -6.1323 GPRESSURE: 747 -11.651 1.52001 0.19852 1.52001 -20.7109 -0.272431 0.19852 -0.272431 -6.1323 ENERGY: 747 2052.4947 460.4659 0.0000 0.0000 -35519.6987 -32212.5904 0.0000 0.0000 0.0000 -65219.3285 0.0000 -65219.3285 -65219.3285 0.0000 -12.8314 -12.8314 55000000.0000 -12.8314 -12.8314 PRESSURE: 748 -10.28 1.7791 0.315819 1.7791 -19.8912 -0.364285 0.315819 -0.364285 -5.49792 GPRESSURE: 748 -10.28 1.7791 0.315819 1.7791 -19.8912 -0.364285 0.315819 -0.364285 -5.49792 ENERGY: 748 2043.7729 460.2634 0.0000 0.0000 -35572.7080 -32077.7413 0.0000 0.0000 0.0000 -65146.4130 0.0000 -65146.4130 -65146.4130 0.0000 -11.8897 -11.8897 55000000.0000 -11.8897 -11.8897 BRACKET: 0.01741 72.9155 -6036.61 -262.098 13758.3 PRESSURE: 749 -11.5689 1.54724 0.212032 1.54724 -20.665 -0.283496 0.212032 -0.283496 -6.0889 GPRESSURE: 749 -11.5689 1.54724 0.212032 1.54724 -20.665 -0.283496 0.212032 -0.283496 -6.0889 ENERGY: 749 2051.4343 460.1476 0.0000 0.0000 -35524.2964 -32206.2276 0.0000 0.0000 0.0000 -65218.9421 0.0000 -65218.9421 -65218.9421 0.0000 -12.7743 -12.7743 55000000.0000 -12.7743 -12.7743 BRACKET: 0.006964 18.3441 -6036.61 -262.098 931.827 PRESSURE: 750 -11.6339 1.52603 0.201566 1.52603 -20.7014 -0.274892 0.201566 -0.274892 -6.12311 GPRESSURE: 750 -11.6339 1.52603 0.201566 1.52603 -20.7014 -0.274892 0.201566 -0.274892 -6.12311 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750 2052.2576 460.3901 0.0000 0.0000 -35520.6978 -32211.3120 0.0000 0.0000 0.0000 -65219.3622 0.0000 -65219.3622 -65219.3622 0.0000 -12.8195 -12.8195 55000000.0000 -12.8195 -12.8195 BRACKET: 0.00116067 0.420051 -262.098 -1.10934 931.827 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.21013 PRESSURE: 751 -11.624 1.50545 0.355714 1.50545 -20.7612 -0.181507 0.355714 -0.181507 -6.36523 GPRESSURE: 751 -11.624 1.50545 0.355714 1.50545 -20.7612 -0.181507 0.355714 -0.181507 -6.36523 ENERGY: 751 2047.4002 458.9685 0.0000 0.0000 -35525.2562 -32247.3229 0.0000 0.0000 0.0000 -65266.2104 0.0000 -65266.2104 -65266.2104 0.0000 -12.9168 -12.9168 55000000.0000 -12.9168 -12.9168 PRESSURE: 752 -11.5425 1.47976 0.473308 1.47976 -20.7608 -0.113845 0.473308 -0.113845 -6.50703 GPRESSURE: 752 -11.5425 1.47976 0.473308 1.47976 -20.7608 -0.113845 0.473308 -0.113845 -6.50703 ENERGY: 752 2043.0130 458.2570 0.0000 0.0000 -35531.3554 -32268.5024 0.0000 0.0000 0.0000 -65298.5878 0.0000 -65298.5878 -65298.5878 0.0000 -12.9368 -12.9368 55000000.0000 -12.9368 -12.9368 PRESSURE: 753 -11.1595 1.39432 0.624267 1.39432 -20.5767 -0.0292965 0.624267 -0.0292965 -6.55206 GPRESSURE: 753 -11.1595 1.39432 0.624267 1.39432 -20.5767 -0.0292965 0.624267 -0.0292965 -6.55206 ENERGY: 753 2035.6438 458.9713 0.0000 0.0000 -35548.2001 -32270.2140 0.0000 0.0000 0.0000 -65323.7991 0.0000 -65323.7991 -65323.7991 0.0000 -12.7628 -12.7628 55000000.0000 -12.7628 -12.7628 PRESSURE: 754 -9.26042 0.899147 0.595716 0.899147 -19.3357 0.0780432 0.595716 0.0780432 -5.74499 GPRESSURE: 754 -9.26042 0.899147 0.595716 0.899147 -19.3357 0.0780432 0.595716 0.0780432 -5.74499 ENERGY: 754 2026.4864 468.9873 0.0000 0.0000 -35600.9881 -32090.0974 0.0000 0.0000 0.0000 -65195.6117 0.0000 -65195.6117 -65195.6117 0.0000 -11.4470 -11.4470 55000000.0000 -11.4470 -11.4470 BRACKET: 0.0148598 128.187 -10343.6 192.654 28676.1 PRESSURE: 755 -11.2119 1.40578 0.613711 1.40578 -20.6066 -0.0356161 0.613711 -0.0356161 -6.56056 GPRESSURE: 755 -11.2119 1.40578 0.613711 1.40578 -20.6066 -0.0356161 0.613711 -0.0356161 -6.56056 ENERGY: 755 2036.2966 458.7713 0.0000 0.0000 -35546.2347 -32272.4605 0.0000 0.0000 0.0000 -65323.6273 0.0000 -65323.6273 -65323.6273 0.0000 -12.7930 -12.7930 55000000.0000 -12.7930 -12.7930 BRACKET: 0.0104019 128.187 -884.088 192.654 28676.1 PRESSURE: 756 -11.1691 1.39642 0.622448 1.39642 -20.5823 -0.0304029 0.622448 -0.0304029 -6.55379 GPRESSURE: 756 -11.1691 1.39642 0.622448 1.39642 -20.5823 -0.0304029 0.622448 -0.0304029 -6.55379 ENERGY: 756 2035.7590 458.9335 0.0000 0.0000 -35547.8446 -32270.6555 0.0000 0.0000 0.0000 -65323.8076 0.0000 -65323.8076 -65323.8076 0.0000 -12.7684 -12.7684 55000000.0000 -12.7684 -12.7684 BRACKET: 0.000495328 0.180278 -884.088 -0.58024 192.654 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.64538 PRESSURE: 757 -11.3009 1.41904 0.635121 1.41904 -20.6614 -0.0127237 0.635121 -0.0127237 -6.58518 GPRESSURE: 757 -11.3009 1.41904 0.635121 1.41904 -20.6614 -0.0127237 0.635121 -0.0127237 -6.58518 ENERGY: 757 2032.2311 458.9646 0.0000 0.0000 -35553.5962 -32302.0927 0.0000 0.0000 0.0000 -65364.4931 0.0000 -65364.4931 -65364.4931 0.0000 -12.8492 -12.8492 55000000.0000 -12.8492 -12.8492 PRESSURE: 758 -11.3568 1.4353 0.648321 1.4353 -20.6772 0.00405609 0.648321 0.00405609 -6.57145 GPRESSURE: 758 -11.3568 1.4353 0.648321 1.4353 -20.6772 0.00405609 0.648321 0.00405609 -6.57145 ENERGY: 758 2028.9890 459.3916 0.0000 0.0000 -35560.5220 -32321.8138 0.0000 0.0000 0.0000 -65393.9552 0.0000 -65393.9552 -65393.9552 0.0000 -12.8685 -12.8685 55000000.0000 -12.8685 -12.8685 PRESSURE: 759 -11.2591 1.44321 0.673591 1.44321 -20.5382 0.0315278 0.673591 0.0315278 -6.41317 GPRESSURE: 759 -11.2591 1.44321 0.673591 1.44321 -20.5382 0.0315278 0.673591 0.0315278 -6.41317 ENERGY: 759 2023.3549 461.4357 0.0000 0.0000 -35577.9757 -32328.9174 0.0000 0.0000 0.0000 -65422.1026 0.0000 -65422.1026 -65422.1026 0.0000 -12.7368 -12.7368 55000000.0000 -12.7368 -12.7368 PRESSURE: 760 -10.1613 1.33078 0.688602 1.33078 -19.5758 0.0386169 0.688602 0.0386169 -5.44072 GPRESSURE: 760 -10.1613 1.33078 0.688602 1.33078 -19.5758 0.0386169 0.688602 0.0386169 -5.44072 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760 2015.4366 470.2820 0.0000 0.0000 -35628.0938 -32201.0116 0.0000 0.0000 0.0000 -65343.3868 0.0000 -65343.3868 -65343.3868 0.0000 -11.7259 -11.7259 55000000.0000 -11.7259 -11.7259 BRACKET: 0.0170434 78.7158 -8514.97 -1400.42 17090.8 PRESSURE: 761 -11.2065 1.44025 0.6781 1.44025 -20.4845 0.035693 0.6781 0.035693 -6.35961 GPRESSURE: 761 -11.2065 1.44025 0.6781 1.44025 -20.4845 0.035693 0.6781 0.035693 -6.35961 ENERGY: 761 2022.3631 462.0351 0.0000 0.0000 -35582.0562 -32325.2089 0.0000 0.0000 0.0000 -65422.8669 0.0000 -65422.8669 -65422.8669 0.0000 -12.6835 -12.6835 55000000.0000 -12.6835 -12.6835 BRACKET: 0.0113623 79.4801 -1400.42 61.0443 17090.8 PRESSURE: 762 -11.2123 1.44062 0.677666 1.44062 -20.4902 0.0353111 0.677666 0.0353111 -6.36533 GPRESSURE: 762 -11.2123 1.44062 0.677666 1.44062 -20.4902 0.0353111 0.677666 0.0353111 -6.36533 ENERGY: 762 2022.4602 461.9723 0.0000 0.0000 -35581.6391 -32325.6589 0.0000 0.0000 0.0000 -65422.8654 0.0000 -65422.8654 -65422.8654 0.0000 -12.6893 -12.6893 55000000.0000 -12.6893 -12.6893 BRACKET: 0.0103397 79.4801 -86.816 61.0443 17090.8 PRESSURE: 763 -11.2089 1.44041 0.677921 1.44041 -20.4869 0.0355361 0.677921 0.0355361 -6.36198 GPRESSURE: 763 -11.2089 1.44041 0.677921 1.44041 -20.4869 0.0355361 0.677921 0.0355361 -6.36198 ENERGY: 763 2022.4031 462.0091 0.0000 0.0000 -35581.8838 -32325.3968 0.0000 0.0000 0.0000 -65422.8683 0.0000 -65422.8683 -65422.8683 0.0000 -12.6859 -12.6859 55000000.0000 -12.6859 -12.6859 BRACKET: 0.000113623 0.00289834 -86.816 -0.0214381 61.0443 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.35577 PRESSURE: 764 -11.2613 1.44684 0.723662 1.44684 -20.494 0.034231 0.723662 0.034231 -6.38616 GPRESSURE: 764 -11.2613 1.44684 0.723662 1.44684 -20.494 0.034231 0.723662 0.034231 -6.38616 ENERGY: 764 2019.6094 461.7747 0.0000 0.0000 -35596.6762 -32343.4937 0.0000 0.0000 0.0000 -65458.7858 0.0000 -65458.7858 -65458.7858 0.0000 -12.7138 -12.7138 55000000.0000 -12.7138 -12.7138 PRESSURE: 765 -11.2596 1.44492 0.758935 1.44492 -20.4688 0.0353218 0.758935 0.0353218 -6.37822 GPRESSURE: 765 -11.2596 1.44492 0.758935 1.44492 -20.4688 0.0353218 0.758935 0.0353218 -6.37822 ENERGY: 765 2017.0078 461.8054 0.0000 0.0000 -35612.1558 -32354.1115 0.0000 0.0000 0.0000 -65487.4542 0.0000 -65487.4542 -65487.4542 0.0000 -12.7022 -12.7022 55000000.0000 -12.7022 -12.7022 PRESSURE: 766 -11.1089 1.41973 0.807554 1.41973 -20.3247 0.0409766 0.807554 0.0409766 -6.27035 GPRESSURE: 766 -11.1089 1.41973 0.807554 1.41973 -20.3247 0.0409766 0.807554 0.0409766 -6.27035 ENERGY: 766 2012.3771 462.6544 0.0000 0.0000 -35645.2029 -32354.3461 0.0000 0.0000 0.0000 -65524.5174 0.0000 -65524.5174 -65524.5174 0.0000 -12.5680 -12.5680 55000000.0000 -12.5680 -12.5680 PRESSURE: 767 -10.2287 1.31039 0.83961 1.31039 -19.6537 0.0359993 0.83961 0.0359993 -5.62061 GPRESSURE: 767 -10.2287 1.31039 0.83961 1.31039 -19.6537 0.0359993 0.83961 0.0359993 -5.62061 ENERGY: 767 2005.3779 467.4302 0.0000 0.0000 -35719.9411 -32266.8141 0.0000 0.0000 0.0000 -65513.9471 0.0000 -65513.9471 -65513.9471 0.0000 -11.8343 -11.8343 55000000.0000 -11.8343 -11.8343 BRACKET: 0.0175913 37.0633 -8597.81 -4058.56 6588.07 PRESSURE: 768 -10.8444 1.38298 0.830955 1.38298 -20.1139 0.0440408 0.830955 0.0440408 -6.08707 GPRESSURE: 768 -10.8444 1.38298 0.830955 1.38298 -20.1139 0.0440408 0.830955 0.0440408 -6.08707 ENERGY: 768 2009.1510 464.1197 0.0000 0.0000 -35674.3530 -32333.7827 0.0000 0.0000 0.0000 -65534.8650 0.0000 -65534.8650 -65534.8650 0.0000 -12.3484 -12.3484 55000000.0000 -12.3484 -12.3484 BRACKET: 0.0117276 20.9179 -4058.56 -195.724 6588.07 PRESSURE: 769 -10.7957 1.37665 0.833163 1.37665 -20.0764 0.0440969 0.833163 0.0440969 -6.05241 GPRESSURE: 769 -10.7957 1.37665 0.833163 1.37665 -20.0764 0.0440969 0.833163 0.0440969 -6.05241 ENERGY: 769 2008.7268 464.3877 0.0000 0.0000 -35678.7233 -32329.1865 0.0000 0.0000 0.0000 -65534.7953 0.0000 -65534.7953 -65534.7953 0.0000 -12.3082 -12.3082 55000000.0000 -12.3082 -12.3082 BRACKET: 0.00549113 10.3476 -4058.56 -195.724 399.015 PRESSURE: 770 -10.8286 1.38092 0.831732 1.38092 -20.1017 0.0440727 0.831732 0.0440727 -6.07592 GPRESSURE: 770 -10.8286 1.38092 0.831732 1.38092 -20.1017 0.0440727 0.831732 0.0440727 -6.07592 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770 2009.0097 464.2066 0.0000 0.0000 -35675.7920 -32332.3119 0.0000 0.0000 0.0000 -65534.8875 0.0000 -65534.8875 -65534.8875 0.0000 -12.3354 -12.3354 55000000.0000 -12.3354 -12.3354 BRACKET: 0.000692936 0.0921828 -195.724 -0.729461 399.015 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.01838 PRESSURE: 771 -10.8888 1.37272 0.821304 1.37272 -20.1103 0.0630146 0.821304 0.0630146 -6.00181 GPRESSURE: 771 -10.8888 1.37272 0.821304 1.37272 -20.1103 0.0630146 0.821304 0.0630146 -6.00181 ENERGY: 771 2006.5353 464.5915 0.0000 0.0000 -35701.4238 -32346.1161 0.0000 0.0000 0.0000 -65576.4130 0.0000 -65576.4130 -65576.4130 0.0000 -12.3336 -12.3336 55000000.0000 -12.3336 -12.3336 PRESSURE: 772 -10.8842 1.36566 0.798724 1.36566 -20.0852 0.0788421 0.798724 0.0788421 -5.85413 GPRESSURE: 772 -10.8842 1.36566 0.798724 1.36566 -20.0852 0.0788421 0.798724 0.0788421 -5.85413 ENERGY: 772 2004.3301 465.3725 0.0000 0.0000 -35728.0884 -32349.0427 0.0000 0.0000 0.0000 -65607.4286 0.0000 -65607.4286 -65607.4286 0.0000 -12.2745 -12.2745 55000000.0000 -12.2745 -12.2745 PRESSURE: 773 -10.6872 1.35955 0.698229 1.35955 -19.9312 0.091181 0.698229 0.091181 -5.20331 GPRESSURE: 773 -10.6872 1.35955 0.698229 1.35955 -19.9312 0.091181 0.698229 0.091181 -5.20331 ENERGY: 773 2000.7230 468.1128 0.0000 0.0000 -35784.7543 -32313.6722 0.0000 0.0000 0.0000 -65629.5906 0.0000 -65629.5906 -65629.5906 0.0000 -11.9406 -11.9406 55000000.0000 -11.9406 -11.9406 PRESSURE: 774 -9.45176 1.43489 -0.0755003 1.43489 -19.0905 -0.065045 -0.0755003 -0.065045 1.15904 GPRESSURE: 774 -9.45176 1.43489 -0.0755003 1.43489 -19.0905 -0.065045 -0.0755003 -0.065045 1.15904 ENERGY: 774 1996.7027 478.2733 0.0000 0.0000 -35913.6446 -31826.9080 0.0000 0.0000 0.0000 -65265.5766 0.0000 -65265.5766 -65265.5766 0.0000 -9.1277 -9.1277 55000000.0000 -9.1277 -9.1277 BRACKET: 0.0138225 364.014 -10986.9 2658.15 110951 PRESSURE: 775 -10.7409 1.35955 0.723307 1.35955 -19.9696 0.0916359 0.723307 0.0916359 -5.36803 GPRESSURE: 775 -10.7409 1.35955 0.723307 1.35955 -19.9696 0.0916359 0.723307 0.0916359 -5.36803 ENERGY: 775 2001.2868 467.5107 0.0000 0.0000 -35774.3268 -32324.9552 0.0000 0.0000 0.0000 -65630.4845 0.0000 -65630.4845 -65630.4845 0.0000 -12.0262 -12.0262 55000000.0000 -12.0262 -12.0262 BRACKET: 0.0046075 23.0559 -10986.9 -413.105 2658.15 PRESSURE: 776 -10.734 1.35953 0.72009 1.35953 -19.9646 0.0916577 0.72009 0.0916577 -5.347 GPRESSURE: 776 -10.734 1.35953 0.72009 1.35953 -19.9646 0.0916577 0.72009 0.0916577 -5.347 ENERGY: 776 2001.2074 467.5905 0.0000 0.0000 -35775.7505 -32323.5559 0.0000 0.0000 0.0000 -65630.5086 0.0000 -65630.5086 -65630.5086 0.0000 -12.0152 -12.0152 55000000.0000 -12.0152 -12.0152 BRACKET: 0.000819979 0.917967 -413.105 -13.7151 2658.15 PRESSURE: 777 -10.7297 1.35952 0.718031 1.35952 -19.9615 0.091659 0.718031 0.091659 -5.33354 GPRESSURE: 777 -10.7297 1.35952 0.718031 1.35952 -19.9615 0.091659 0.718031 0.091659 -5.33354 ENERGY: 777 2001.1578 467.6411 0.0000 0.0000 -35776.6457 -32322.6537 0.0000 0.0000 0.0000 -65630.5006 0.0000 -65630.5006 -65630.5006 0.0000 -12.0082 -12.0082 55000000.0000 -12.0082 -12.0082 BRACKET: 0.000183402 0.0241067 -413.105 -13.7151 240.575 PRESSURE: 778 -10.7336 1.35953 0.719886 1.35953 -19.9643 0.0916582 0.719886 0.0916582 -5.34566 GPRESSURE: 778 -10.7336 1.35953 0.719886 1.35953 -19.9643 0.0916582 0.719886 0.0916582 -5.34566 ENERGY: 778 2001.2024 467.5955 0.0000 0.0000 -35775.8400 -32323.4665 0.0000 0.0000 0.0000 -65630.5086 0.0000 -65630.5086 -65630.5086 0.0000 -12.0145 -12.0145 55000000.0000 -12.0145 -12.0145 BRACKET: 7.07307e-05 0.0080137 -13.7151 11.5858 240.575 PRESSURE: 779 -10.7338 1.35953 0.71998 1.35953 -19.9645 0.091658 0.71998 0.091658 -5.34627 GPRESSURE: 779 -10.7338 1.35953 0.71998 1.35953 -19.9645 0.091658 0.71998 0.091658 -5.34627 ENERGY: 779 2001.2047 467.5932 0.0000 0.0000 -35775.7990 -32323.5075 0.0000 0.0000 0.0000 -65630.5086 0.0000 -65630.5086 -65630.5086 0.0000 -12.0148 -12.0148 55000000.0000 -12.0148 -12.0148 BRACKET: 7.07307e-06 2.63024e-05 -13.7151 -0.00135625 11.5858 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.69344 PRESSURE: 780 -10.7316 1.38571 0.679504 1.38571 -20.021 0.117327 0.679504 0.117327 -5.24028 GPRESSURE: 780 -10.7316 1.38571 0.679504 1.38571 -20.021 0.117327 0.679504 0.117327 -5.24028 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780 1999.2131 468.1741 0.0000 0.0000 -35803.3349 -32331.8827 0.0000 0.0000 0.0000 -65667.8304 0.0000 -65667.8304 -65667.8304 0.0000 -11.9976 -11.9976 55000000.0000 -11.9976 -11.9976 PRESSURE: 781 -10.6675 1.40853 0.628029 1.40853 -20.0243 0.139662 0.628029 0.139662 -5.08706 GPRESSURE: 781 -10.6675 1.40853 0.628029 1.40853 -20.0243 0.139662 0.628029 0.139662 -5.08706 ENERGY: 781 1997.4455 469.1309 0.0000 0.0000 -35831.8865 -32329.9692 0.0000 0.0000 0.0000 -65695.2793 0.0000 -65695.2793 -65695.2793 0.0000 -11.9263 -11.9263 55000000.0000 -11.9263 -11.9263 PRESSURE: 782 -10.341 1.46243 0.486228 1.46243 -19.8617 0.172783 0.486228 0.172783 -4.6383 GPRESSURE: 782 -10.341 1.46243 0.486228 1.46243 -19.8617 0.172783 0.486228 0.172783 -4.6383 ENERGY: 782 1994.5806 472.1778 0.0000 0.0000 -35892.1277 -32294.1477 0.0000 0.0000 0.0000 -65719.5170 0.0000 -65719.5170 -65719.5170 0.0000 -11.6136 -11.6136 55000000.0000 -11.6136 -11.6136 PRESSURE: 783 -8.56634 1.83951 -0.0135029 1.83951 -18.5759 0.164859 -0.0135029 0.164859 -3.06164 GPRESSURE: 783 -8.56634 1.83951 -0.0135029 1.83951 -18.5759 0.164859 -0.0135029 0.164859 -3.06164 ENERGY: 783 1991.5320 482.8508 0.0000 0.0000 -36026.2401 -32046.4468 0.0000 0.0000 0.0000 -65598.3041 0.0000 -65598.3041 -65598.3041 0.0000 -10.0680 -10.0680 55000000.0000 -10.0680 -10.0680 BRACKET: 0.0150049 121.213 -9003.82 -426.053 29249.1 PRESSURE: 784 -10.2401 1.47796 0.450599 1.47796 -19.7989 0.17729 0.450599 0.17729 -4.5246 GPRESSURE: 784 -10.2401 1.47796 0.450599 1.47796 -19.7989 0.17729 0.450599 0.17729 -4.5246 ENERGY: 784 1994.1148 472.9694 0.0000 0.0000 -35904.6965 -32281.3567 0.0000 0.0000 0.0000 -65718.9690 0.0000 -65718.9690 -65718.9690 0.0000 -11.5212 -11.5212 55000000.0000 -11.5212 -11.5212 BRACKET: 0.00600197 24.2377 -9003.82 -426.053 1541.55 PRESSURE: 785 -10.3199 1.46561 0.478657 1.46561 -19.8489 0.173843 0.478657 0.173843 -4.61415 GPRESSURE: 785 -10.3199 1.46561 0.478657 1.46561 -19.8489 0.173843 0.478657 0.173843 -4.61415 ENERGY: 785 1994.4757 472.3458 0.0000 0.0000 -35894.8618 -32291.5239 0.0000 0.0000 0.0000 -65719.5643 0.0000 -65719.5643 -65719.5643 0.0000 -11.5943 -11.5943 55000000.0000 -11.5943 -11.5943 BRACKET: 0.00100033 0.595331 -426.053 -5.74043 1541.55 PRESSURE: 786 -10.3123 1.46678 0.475923 1.46678 -19.8442 0.174211 0.475923 0.174211 -4.60543 GPRESSURE: 786 -10.3123 1.46678 0.475923 1.46678 -19.8442 0.174211 0.475923 0.174211 -4.60543 ENERGY: 786 1994.4386 472.4064 0.0000 0.0000 -35895.8404 -32290.5635 0.0000 0.0000 0.0000 -65719.5589 0.0000 -65719.5589 -65719.5589 0.0000 -11.5873 -11.5873 55000000.0000 -11.5873 -11.5873 BRACKET: 0.000296967 0.0473396 -426.053 -5.74043 145.697 PRESSURE: 787 -10.3192 1.46573 0.478384 1.46573 -19.8484 0.17388 0.478384 0.17388 -4.61328 GPRESSURE: 787 -10.3192 1.46573 0.478384 1.46573 -19.8484 0.17388 0.478384 0.17388 -4.61328 ENERGY: 787 1994.4720 472.3518 0.0000 0.0000 -35894.9596 -32291.4284 0.0000 0.0000 0.0000 -65719.5643 0.0000 -65719.5643 -65719.5643 0.0000 -11.5936 -11.5936 55000000.0000 -11.5936 -11.5936 BRACKET: 0.000226631 0.0473396 -426.053 -5.74043 9.37178 PRESSURE: 788 -10.3197 1.46566 0.478554 1.46566 -19.8487 0.173857 0.478554 0.173857 -4.61382 GPRESSURE: 788 -10.3197 1.46566 0.478554 1.46566 -19.8487 0.173857 0.478554 0.173857 -4.61382 ENERGY: 788 1994.4743 472.3481 0.0000 0.0000 -35894.8990 -32291.4876 0.0000 0.0000 0.0000 -65719.5643 0.0000 -65719.5643 -65719.5643 0.0000 -11.5941 -11.5941 55000000.0000 -11.5941 -11.5941 BRACKET: 7.81513e-06 2.27072e-05 -5.74043 -0.000383302 9.37178 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.3506 PRESSURE: 789 -10.2256 1.49938 0.447833 1.49938 -19.7661 0.198543 0.447833 0.198543 -4.70749 GPRESSURE: 789 -10.2256 1.49938 0.447833 1.49938 -19.7661 0.198543 0.447833 0.198543 -4.70749 ENERGY: 789 1992.3129 473.6457 0.0000 0.0000 -35924.2576 -32299.6066 0.0000 0.0000 0.0000 -65757.9056 0.0000 -65757.9056 -65757.9056 0.0000 -11.5664 -11.5664 55000000.0000 -11.5664 -11.5664 PRESSURE: 790 -10.0341 1.55907 0.389744 1.55907 -19.6008 0.209332 0.389744 0.209332 -4.66253 GPRESSURE: 790 -10.0341 1.55907 0.389744 1.55907 -19.6008 0.209332 0.389744 0.209332 -4.66253 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790 1990.4344 475.4030 0.0000 0.0000 -35955.2475 -32287.2012 0.0000 0.0000 0.0000 -65776.6112 0.0000 -65776.6112 -65776.6112 0.0000 -11.4325 -11.4325 55000000.0000 -11.4325 -11.4325 PRESSURE: 791 -9.21626 1.84507 0.20992 1.84507 -18.9316 0.197954 0.20992 0.197954 -4.24684 GPRESSURE: 791 -9.21626 1.84507 0.20992 1.84507 -18.9316 0.197954 0.20992 0.197954 -4.24684 ENERGY: 791 1987.5293 480.3039 0.0000 0.0000 -36022.3220 -32192.0359 0.0000 0.0000 0.0000 -65746.5248 0.0000 -65746.5248 -65746.5248 0.0000 -10.7982 -10.7982 55000000.0000 -10.7982 -10.7982 BRACKET: 0.00617002 30.0864 -13875.1 -4204.57 20853.5 PRESSURE: 792 -9.93425 1.59081 0.362655 1.59081 -19.5162 0.210251 0.362655 0.210251 -4.61722 GPRESSURE: 792 -9.93425 1.59081 0.362655 1.59081 -19.5162 0.210251 0.362655 0.210251 -4.61722 ENERGY: 792 1989.8194 476.1592 0.0000 0.0000 -35966.9742 -32277.3629 0.0000 0.0000 0.0000 -65778.3584 0.0000 -65778.3584 -65778.3584 0.0000 -11.3559 -11.3559 55000000.0000 -11.3559 -11.3559 BRACKET: 0.00411334 31.8336 -4204.57 -415.333 20853.5 PRESSURE: 793 -9.88353 1.60723 0.349592 1.60723 -19.4736 0.21017 0.349592 0.21017 -4.59237 GPRESSURE: 793 -9.88353 1.60723 0.349592 1.60723 -19.4736 0.21017 0.349592 0.21017 -4.59237 ENERGY: 793 1989.5562 476.5180 0.0000 0.0000 -35972.3002 -32271.9753 0.0000 0.0000 0.0000 -65778.2014 0.0000 -65778.2014 -65778.2014 0.0000 -11.3165 -11.3165 55000000.0000 -11.3165 -11.3165 BRACKET: 0.00108698 1.7472 -4204.57 -415.333 1358.03 PRESSURE: 794 -9.92267 1.59454 0.359629 1.59454 -19.5065 0.210258 0.359629 0.210258 -4.61163 GPRESSURE: 794 -9.92267 1.59454 0.359629 1.59454 -19.5065 0.210258 0.359629 0.210258 -4.61163 ENERGY: 794 1989.7568 476.2426 0.0000 0.0000 -35968.2237 -32276.1506 0.0000 0.0000 0.0000 -65778.3750 0.0000 -65778.3750 -65778.3750 0.0000 -11.3469 -11.3469 55000000.0000 -11.3469 -11.3469 BRACKET: 0.000336263 0.173578 -415.333 -2.69688 1358.03 PRESSURE: 795 -9.91886 1.59576 0.358639 1.59576 -19.5033 0.210257 0.358639 0.210257 -4.60977 GPRESSURE: 795 -9.91886 1.59576 0.358639 1.59576 -19.5033 0.210257 0.358639 0.210257 -4.60977 ENERGY: 795 1989.7365 476.2698 0.0000 0.0000 -35968.6302 -32275.7494 0.0000 0.0000 0.0000 -65778.3733 0.0000 -65778.3733 -65778.3733 0.0000 -11.3440 -11.3440 55000000.0000 -11.3440 -11.3440 BRACKET: 0.00010486 0.0165629 -415.333 -2.69688 131.988 PRESSURE: 796 -9.92229 1.59466 0.35953 1.59466 -19.5062 0.210258 0.35953 0.210258 -4.61144 GPRESSURE: 796 -9.92229 1.59466 0.35953 1.59466 -19.5062 0.210258 0.35953 0.210258 -4.61144 ENERGY: 796 1989.7547 476.2453 0.0000 0.0000 -35968.2644 -32276.1106 0.0000 0.0000 0.0000 -65778.3750 0.0000 -65778.3750 -65778.3750 0.0000 -11.3466 -11.3466 55000000.0000 -11.3466 -11.3466 BRACKET: 8.17195e-05 0.0165629 -415.333 -2.69688 10.7576 PRESSURE: 797 -9.92259 1.59456 0.359609 1.59456 -19.5064 0.210258 0.359609 0.210258 -4.61159 GPRESSURE: 797 -9.92259 1.59456 0.359609 1.59456 -19.5064 0.210258 0.359609 0.210258 -4.61159 ENERGY: 797 1989.7564 476.2431 0.0000 0.0000 -35968.2319 -32276.1426 0.0000 0.0000 0.0000 -65778.3750 0.0000 -65778.3750 -65778.3750 0.0000 -11.3469 -11.3469 55000000.0000 -11.3469 -11.3469 BRACKET: 2.57115e-06 1.1057e-05 -2.69688 -0.000149347 10.7576 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.00472 PRESSURE: 798 -9.95652 1.62847 0.367832 1.62847 -19.4654 0.196556 0.367832 0.196556 -4.64282 GPRESSURE: 798 -9.95652 1.62847 0.367832 1.62847 -19.4654 0.196556 0.367832 0.196556 -4.64282 ENERGY: 798 1986.8679 476.8170 0.0000 0.0000 -35989.6096 -32289.1184 0.0000 0.0000 0.0000 -65815.0431 0.0000 -65815.0431 -65815.0431 0.0000 -11.3549 -11.3549 55000000.0000 -11.3549 -11.3549 PRESSURE: 799 -9.91524 1.67738 0.356705 1.67738 -19.347 0.166961 0.356705 0.166961 -4.5814 GPRESSURE: 799 -9.91524 1.67738 0.356705 1.67738 -19.347 0.166961 0.356705 0.166961 -4.5814 ENERGY: 799 1984.2440 477.7566 0.0000 0.0000 -36012.5137 -32286.4822 0.0000 0.0000 0.0000 -65836.9954 0.0000 -65836.9954 -65836.9954 0.0000 -11.2812 -11.2812 55000000.0000 -11.2812 -11.2812 PRESSURE: 800 -9.59908 1.82746 0.270171 1.82746 -18.8099 0.0530881 0.270171 0.0530881 -4.21036 GPRESSURE: 800 -9.59908 1.82746 0.270171 1.82746 -18.8099 0.0530881 0.270171 0.0530881 -4.21036 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800 1979.7928 480.7354 0.0000 0.0000 -36062.9704 -32231.3717 0.0000 0.0000 0.0000 -65833.8138 0.0000 -65833.8138 -65833.8138 0.0000 -10.8731 -10.8731 55000000.0000 -10.8731 -10.8731 BRACKET: 0.0066258 21.9523 -13243.7 -6607.06 8842.22 PRESSURE: 801 -9.8133 1.73539 0.329608 1.73539 -19.1609 0.12555 0.329608 0.12555 -4.45504 GPRESSURE: 801 -9.8133 1.73539 0.329608 1.73539 -19.1609 0.12555 0.329608 0.12555 -4.45504 ENERGY: 801 1982.1053 478.9179 0.0000 0.0000 -36034.4861 -32270.4353 0.0000 0.0000 0.0000 -65843.8981 0.0000 -65843.8981 -65843.8981 0.0000 -11.1431 -11.1431 55000000.0000 -11.1431 -11.1431 BRACKET: 0.0044172 10.0843 -6607.06 -218.315 8842.22 PRESSURE: 802 -9.79658 1.74342 0.325081 1.74342 -19.1326 0.119469 0.325081 0.119469 -4.43517 GPRESSURE: 802 -9.79658 1.74342 0.325081 1.74342 -19.1326 0.119469 0.325081 0.119469 -4.43517 ENERGY: 802 1981.8596 479.0797 0.0000 0.0000 -36037.2489 -32267.5413 0.0000 0.0000 0.0000 -65843.8509 0.0000 -65843.8509 -65843.8509 0.0000 -11.1214 -11.1214 55000000.0000 -11.1214 -11.1214 BRACKET: 0.00223407 6.90276 -6607.06 -218.315 610.513 PRESSURE: 803 -9.80898 1.73749 0.32844 1.73749 -19.1536 0.123967 0.32844 0.123967 -4.44989 GPRESSURE: 803 -9.80898 1.73749 0.32844 1.73749 -19.1536 0.123967 0.32844 0.123967 -4.44989 ENERGY: 803 1982.0401 478.9602 0.0000 0.0000 -36035.2140 -32269.6915 0.0000 0.0000 0.0000 -65843.9052 0.0000 -65843.9052 -65843.9052 0.0000 -11.1375 -11.1375 55000000.0000 -11.1375 -11.1375 BRACKET: 0.00024257 0.0543135 -218.315 -0.704805 610.513 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.39621 PRESSURE: 804 -9.97983 1.67939 0.307907 1.67939 -19.1113 0.0416264 0.307907 0.0416264 -4.36084 GPRESSURE: 804 -9.97983 1.67939 0.307907 1.67939 -19.1113 0.0416264 0.307907 0.0416264 -4.36084 ENERGY: 804 1978.3593 479.1668 0.0000 0.0000 -36054.2391 -32284.0748 0.0000 0.0000 0.0000 -65880.7878 0.0000 -65880.7878 -65880.7878 0.0000 -11.1507 -11.1507 55000000.0000 -11.1507 -11.1507 PRESSURE: 805 -10.0014 1.66078 0.237555 1.66078 -18.9671 -0.0731327 0.237555 -0.0731327 -4.1758 GPRESSURE: 805 -10.0014 1.66078 0.237555 1.66078 -18.9671 -0.0731327 0.237555 -0.0731327 -4.1758 ENERGY: 805 1975.0770 479.8277 0.0000 0.0000 -36075.2884 -32276.4015 0.0000 0.0000 0.0000 -65896.7852 0.0000 -65896.7852 -65896.7852 0.0000 -11.0481 -11.0481 55000000.0000 -11.0481 -11.0481 PRESSURE: 806 -9.51547 1.77555 -0.13058 1.77555 -18.3304 -0.450173 -0.13058 -0.450173 -3.45395 GPRESSURE: 806 -9.51547 1.77555 -0.13058 1.77555 -18.3304 -0.450173 -0.13058 -0.450173 -3.45395 ENERGY: 806 1969.7068 482.5194 0.0000 0.0000 -36123.5712 -32182.3607 0.0000 0.0000 0.0000 -65853.7056 0.0000 -65853.7056 -65853.7056 0.0000 -10.4333 -10.4333 55000000.0000 -10.4333 -10.4333 BRACKET: 0.00589995 43.0796 -13538.5 -2539.42 26986.2 PRESSURE: 807 -9.98692 1.66228 0.216404 1.66228 -18.9254 -0.100743 0.216404 -0.100743 -4.12637 GPRESSURE: 807 -9.98692 1.66228 0.216404 1.66228 -18.9254 -0.100743 0.216404 -0.100743 -4.12637 ENERGY: 807 1974.4683 480.0146 0.0000 0.0000 -36079.7433 -32272.0593 0.0000 0.0000 0.0000 -65897.3197 0.0000 -65897.3197 -65897.3197 0.0000 -11.0129 -11.0129 55000000.0000 -11.0129 -11.0129 BRACKET: 0.0039333 43.614 -2539.42 -165.059 26986.2 PRESSURE: 808 -9.96838 1.66528 0.195063 1.66528 -18.884 -0.127234 0.195063 -0.127234 -4.07815 GPRESSURE: 808 -9.96838 1.66528 0.195063 1.66528 -18.884 -0.127234 0.195063 -0.127234 -4.07815 ENERGY: 808 1973.9341 480.1984 0.0000 0.0000 -36083.8229 -32267.2987 0.0000 0.0000 0.0000 -65896.9892 0.0000 -65896.9892 -65896.9892 0.0000 -10.9769 -10.9769 55000000.0000 -10.9769 -10.9769 BRACKET: 0.000747327 0.534423 -2539.42 -165.059 2044.51 PRESSURE: 809 -9.9853 1.66251 0.214373 1.66251 -18.9214 -0.103324 0.214373 -0.103324 -4.12171 GPRESSURE: 809 -9.9853 1.66251 0.214373 1.66251 -18.9214 -0.103324 0.214373 -0.103324 -4.12171 ENERGY: 809 1974.4143 480.0323 0.0000 0.0000 -36080.1482 -32271.6200 0.0000 0.0000 0.0000 -65897.3217 0.0000 -65897.3217 -65897.3217 0.0000 -11.0095 -11.0095 55000000.0000 -11.0095 -11.0095 BRACKET: 0.000353997 0.332495 -165.059 52.6232 2044.51 PRESSURE: 810 -9.98569 1.66245 0.214866 1.66245 -18.9224 -0.102699 0.214866 -0.102699 -4.12284 GPRESSURE: 810 -9.98569 1.66245 0.214866 1.66245 -18.9224 -0.102699 0.214866 -0.102699 -4.12284 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810 1974.4274 480.0280 0.0000 0.0000 -36080.0503 -32271.7269 0.0000 0.0000 0.0000 -65897.3219 0.0000 -65897.3219 -65897.3219 0.0000 -11.0103 -11.0103 55000000.0000 -11.0103 -11.0103 BRACKET: 3.53997e-05 0.0022171 -165.059 -0.0375205 52.6232 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.04449 PRESSURE: 811 -10.024 1.64451 0.163 1.64451 -19.0152 -0.200891 0.163 -0.200891 -4.07745 GPRESSURE: 811 -10.024 1.64451 0.163 1.64451 -19.0152 -0.200891 0.163 -0.200891 -4.07745 ENERGY: 811 1970.6254 479.6161 0.0000 0.0000 -36093.0519 -32287.5243 0.0000 0.0000 0.0000 -65930.3347 0.0000 -65930.3347 -65930.3347 0.0000 -11.0389 -11.0389 55000000.0000 -11.0389 -11.0389 PRESSURE: 812 -9.91854 1.66284 0.0732142 1.66284 -19.0053 -0.314804 0.0732142 -0.314804 -3.96515 GPRESSURE: 812 -9.91854 1.66284 0.0732142 1.66284 -19.0053 -0.314804 0.0732142 -0.314804 -3.96515 ENERGY: 812 1967.2495 479.6869 0.0000 0.0000 -36107.7484 -32283.3849 0.0000 0.0000 0.0000 -65944.1968 0.0000 -65944.1968 -65944.1968 0.0000 -10.9630 -10.9630 55000000.0000 -10.9630 -10.9630 PRESSURE: 813 -9.25614 1.79967 -0.262578 1.79967 -18.684 -0.614741 -0.262578 -0.614741 -3.50937 GPRESSURE: 813 -9.25614 1.79967 -0.262578 1.79967 -18.684 -0.614741 -0.262578 -0.614741 -3.50937 ENERGY: 813 1961.7674 481.2894 0.0000 0.0000 -36142.0328 -32212.2401 0.0000 0.0000 0.0000 -65911.2161 0.0000 -65911.2161 -65911.2161 0.0000 -10.4832 -10.4832 55000000.0000 -10.4832 -10.4832 BRACKET: 0.00629282 32.9807 -11138 -2047.05 18708.5 PRESSURE: 814 -9.87902 1.67081 0.0492612 1.67081 -18.9909 -0.34083 0.0492612 -0.34083 -3.93311 GPRESSURE: 814 -9.87902 1.67081 0.0492612 1.67081 -18.9909 -0.34083 0.0492612 -0.34083 -3.93311 ENERGY: 814 1966.6050 479.7620 0.0000 0.0000 -36110.9912 -32280.0436 0.0000 0.0000 0.0000 -65944.6678 0.0000 -65944.6678 -65944.6678 0.0000 -10.9343 -10.9343 55000000.0000 -10.9343 -10.9343 BRACKET: 0.00419521 33.4517 -2047.05 -122.057 18708.5 PRESSURE: 815 -9.83983 1.67881 0.0267653 1.67881 -18.9749 -0.364188 0.0267653 -0.364188 -3.90254 GPRESSURE: 815 -9.83983 1.67881 0.0267653 1.67881 -18.9749 -0.364188 0.0267653 -0.364188 -3.90254 ENERGY: 815 1966.0601 479.8440 0.0000 0.0000 -36113.8628 -32276.4368 0.0000 0.0000 0.0000 -65944.3955 0.0000 -65944.3955 -65944.3955 0.0000 -10.9058 -10.9058 55000000.0000 -10.9058 -10.9058 BRACKET: 0.000809539 0.47103 -2047.05 -122.057 1574.73 PRESSURE: 816 -9.87531 1.67156 0.0470887 1.67156 -18.9894 -0.343134 0.0470887 -0.343134 -3.93018 GPRESSURE: 816 -9.87531 1.67156 0.0470887 1.67156 -18.9894 -0.343134 0.0470887 -0.343134 -3.93018 ENERGY: 816 1966.5499 479.7695 0.0000 0.0000 -36111.2760 -32279.7126 0.0000 0.0000 0.0000 -65944.6693 0.0000 -65944.6693 -65944.6693 0.0000 -10.9316 -10.9316 55000000.0000 -10.9316 -10.9316 BRACKET: 0.000376186 0.273786 -122.057 46.4053 1574.73 PRESSURE: 817 -9.87634 1.67135 0.0476885 1.67135 -18.9898 -0.342499 0.0476885 -0.342499 -3.93099 GPRESSURE: 817 -9.87634 1.67135 0.0476885 1.67135 -18.9898 -0.342499 0.0476885 -0.342499 -3.93099 ENERGY: 817 1966.5650 479.7674 0.0000 0.0000 -36111.1975 -32279.8044 0.0000 0.0000 0.0000 -65944.6695 0.0000 -65944.6695 -65944.6695 0.0000 -10.9324 -10.9324 55000000.0000 -10.9324 -10.9324 BRACKET: 3.76186e-05 0.00166394 -122.057 -0.0114262 46.4053 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.3725 PRESSURE: 818 -9.92056 1.61811 0.104985 1.61811 -19.059 -0.348983 0.104985 -0.348983 -4.01198 GPRESSURE: 818 -9.92056 1.61811 0.104985 1.61811 -19.059 -0.348983 0.104985 -0.348983 -4.01198 ENERGY: 818 1962.7099 479.3789 0.0000 0.0000 -36120.8249 -32302.8733 0.0000 0.0000 0.0000 -65981.6094 0.0000 -65981.6094 -65981.6094 0.0000 -10.9972 -10.9972 55000000.0000 -10.9972 -10.9972 PRESSURE: 819 -9.88432 1.56498 0.157729 1.56498 -19.02 -0.353806 0.157729 -0.353806 -4.03733 GPRESSURE: 819 -9.88432 1.56498 0.157729 1.56498 -19.02 -0.353806 0.157729 -0.353806 -4.03733 ENERGY: 819 1959.3844 479.6634 0.0000 0.0000 -36131.9741 -32310.5358 0.0000 0.0000 0.0000 -66003.4622 0.0000 -66003.4622 -66003.4622 0.0000 -10.9805 -10.9805 55000000.0000 -10.9805 -10.9805 PRESSURE: 820 -9.56386 1.43828 0.262709 1.43828 -18.6461 -0.356294 0.262709 -0.356294 -3.9351 GPRESSURE: 820 -9.56386 1.43828 0.262709 1.43828 -18.6461 -0.356294 0.262709 -0.356294 -3.9351 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820 1954.3145 482.2680 0.0000 0.0000 -36158.6433 -32282.4069 0.0000 0.0000 0.0000 -66004.4677 0.0000 -66004.4677 -66004.4677 0.0000 -10.7150 -10.7150 55000000.0000 -10.7150 -10.7150 PRESSURE: 821 -7.61099 0.931348 0.599943 0.931348 -16.497 -0.264224 0.599943 -0.264224 -3.0816 GPRESSURE: 821 -7.61099 0.931348 0.599943 0.931348 -16.497 -0.264224 0.599943 -0.264224 -3.0816 ENERGY: 821 1950.4355 495.7424 0.0000 0.0000 -36228.5979 -32013.6133 0.0000 0.0000 0.0000 -65796.0332 0.0000 -65796.0332 -65796.0332 0.0000 -9.0632 -9.0632 55000000.0000 -9.0632 -9.0632 BRACKET: 0.0113972 208.434 -7735.58 7407.99 53740.4 PRESSURE: 822 -9.76106 1.5046 0.21089 1.5046 -18.8754 -0.3568 0.21089 -0.3568 -4.00941 GPRESSURE: 822 -9.76106 1.5046 0.21089 1.5046 -18.8754 -0.3568 0.21089 -0.3568 -4.00941 ENERGY: 822 1956.4995 480.6703 0.0000 0.0000 -36145.0564 -32303.2434 0.0000 0.0000 0.0000 -66011.1301 0.0000 -66011.1301 -66011.1301 0.0000 -10.8819 -10.8819 55000000.0000 -10.8819 -10.8819 BRACKET: 0.00379906 7.66789 -7735.58 -56.1517 7407.99 PRESSURE: 823 -9.745 1.49847 0.215912 1.49847 -18.8565 -0.356927 0.215912 -0.356927 -4.00406 GPRESSURE: 823 -9.745 1.49847 0.215912 1.49847 -18.8565 -0.356927 0.215912 -0.356927 -4.00406 ENERGY: 823 1956.2590 480.8014 0.0000 0.0000 -36146.3558 -32301.7784 0.0000 0.0000 0.0000 -66011.0738 0.0000 -66011.0738 -66011.0738 0.0000 -10.8685 -10.8685 55000000.0000 -10.8685 -10.8685 BRACKET: 0.00214846 7.66789 -7735.58 -56.1517 669.698 PRESSURE: 824 -9.75949 1.50399 0.211391 1.50399 -18.8735 -0.356814 0.211391 -0.356814 -4.0089 GPRESSURE: 824 -9.75949 1.50399 0.211391 1.50399 -18.8735 -0.356814 0.211391 -0.356814 -4.0089 ENERGY: 824 1956.4752 480.6831 0.0000 0.0000 -36145.1857 -32303.1030 0.0000 0.0000 0.0000 -66011.1304 0.0000 -66011.1304 -66011.1304 0.0000 -10.8806 -10.8806 55000000.0000 -10.8806 -10.8806 BRACKET: 0.000183401 0.0565802 -56.1517 16.2939 669.698 PRESSURE: 825 -9.75984 1.50413 0.211278 1.50413 -18.8739 -0.356811 0.211278 -0.356811 -4.00902 GPRESSURE: 825 -9.75984 1.50413 0.211278 1.50413 -18.8739 -0.356811 0.211278 -0.356811 -4.00902 ENERGY: 825 1956.4807 480.6802 0.0000 0.0000 -36145.1566 -32303.1347 0.0000 0.0000 0.0000 -66011.1305 0.0000 -66011.1305 -66011.1305 0.0000 -10.8809 -10.8809 55000000.0000 -10.8809 -10.8809 BRACKET: 1.83401e-05 0.000399144 -56.1517 -0.00154502 16.2939 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.09183 PRESSURE: 826 -9.85086 1.38285 0.376579 1.38285 -18.8603 -0.255316 0.376579 -0.255316 -4.13885 GPRESSURE: 826 -9.85086 1.38285 0.376579 1.38285 -18.8603 -0.255316 0.376579 -0.255316 -4.13885 ENERGY: 826 1953.6442 481.2819 0.0000 0.0000 -36152.7266 -32326.1428 0.0000 0.0000 0.0000 -66043.9432 0.0000 -66043.9432 -66043.9432 0.0000 -10.9500 -10.9500 55000000.0000 -10.9500 -10.9500 PRESSURE: 827 -9.8336 1.27452 0.512448 1.27452 -18.764 -0.171975 0.512448 -0.171975 -4.19906 GPRESSURE: 827 -9.8336 1.27452 0.512448 1.27452 -18.764 -0.171975 0.512448 -0.171975 -4.19906 ENERGY: 827 1951.2638 482.5144 0.0000 0.0000 -36161.4724 -32332.5447 0.0000 0.0000 0.0000 -66060.2388 0.0000 -66060.2388 -66060.2388 0.0000 -10.9322 -10.9322 55000000.0000 -10.9322 -10.9322 PRESSURE: 828 -9.4851 1.05465 0.747517 1.05465 -18.3125 -0.028593 0.747517 -0.028593 -4.14105 GPRESSURE: 828 -9.4851 1.05465 0.747517 1.05465 -18.3125 -0.028593 0.747517 -0.028593 -4.14105 ENERGY: 828 1947.8724 486.8807 0.0000 0.0000 -36182.4044 -32297.8777 0.0000 0.0000 0.0000 -66045.5291 0.0000 -66045.5291 -66045.5291 0.0000 -10.6462 -10.6462 55000000.0000 -10.6462 -10.6462 BRACKET: 0.00598174 16.2956 -12186 -4230.27 11923.3 PRESSURE: 829 -9.78218 1.21828 0.577834 1.21828 -18.678 -0.131871 0.577834 -0.131871 -4.20589 GPRESSURE: 829 -9.78218 1.21828 0.577834 1.21828 -18.678 -0.131871 0.577834 -0.131871 -4.20589 ENERGY: 829 1950.1793 483.4321 0.0000 0.0000 -36166.6182 -32329.5212 0.0000 0.0000 0.0000 -66062.5280 0.0000 -66062.5280 -66062.5280 0.0000 -10.8887 -10.8887 55000000.0000 -10.8887 -10.8887 BRACKET: 0.00398782 16.999 -4230.27 -65.5453 11923.3 PRESSURE: 830 -9.76283 1.20272 0.595222 1.20272 -18.65 -0.121212 0.595222 -0.121212 -4.20484 GPRESSURE: 830 -9.76283 1.20272 0.595222 1.20272 -18.65 -0.121212 0.595222 -0.121212 -4.20484 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830 1949.9044 483.7155 0.0000 0.0000 -36168.0871 -32327.9122 0.0000 0.0000 0.0000 -66062.3794 0.0000 -66062.3794 -66062.3794 0.0000 -10.8726 -10.8726 55000000.0000 -10.8726 -10.8726 BRACKET: 0.00135741 2.28919 -4230.27 -65.5453 1083.72 PRESSURE: 831 -9.78035 1.21672 0.579583 1.21672 -18.6753 -0.130799 0.579583 -0.130799 -4.20584 GPRESSURE: 831 -9.78035 1.21672 0.579583 1.21672 -18.6753 -0.130799 0.579583 -0.130799 -4.20584 ENERGY: 831 1950.1513 483.4598 0.0000 0.0000 -36166.7640 -32329.3755 0.0000 0.0000 0.0000 -66062.5283 0.0000 -66062.5283 -66062.5283 0.0000 -10.8871 -10.8871 55000000.0000 -10.8871 -10.8871 BRACKET: 0.000292268 0.148924 -65.5453 49.1856 1083.72 PRESSURE: 832 -9.78113 1.21739 0.578833 1.21739 -18.6764 -0.131258 0.578833 -0.131258 -4.20586 GPRESSURE: 832 -9.78113 1.21739 0.578833 1.21739 -18.6764 -0.131258 0.578833 -0.131258 -4.20586 ENERGY: 832 1950.1633 483.4479 0.0000 0.0000 -36166.7014 -32329.4384 0.0000 0.0000 0.0000 -66062.5286 0.0000 -66062.5286 -66062.5286 0.0000 -10.8878 -10.8878 55000000.0000 -10.8878 -10.8878 BRACKET: 2.92268e-05 0.000547278 -65.5453 -0.00233067 49.1856 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.64062 PRESSURE: 833 -9.88685 1.1418 0.668957 1.1418 -18.7113 -0.0628362 0.668957 -0.0628362 -4.31746 GPRESSURE: 833 -9.88685 1.1418 0.668957 1.1418 -18.7113 -0.0628362 0.668957 -0.0628362 -4.31746 ENERGY: 833 1947.6308 484.1024 0.0000 0.0000 -36171.7922 -32353.1754 0.0000 0.0000 0.0000 -66093.2345 0.0000 -66093.2345 -66093.2345 0.0000 -10.9719 -10.9719 55000000.0000 -10.9719 -10.9719 PRESSURE: 834 -9.937 1.07317 0.742587 1.07317 -18.6951 -0.0116933 0.742587 -0.0116933 -4.39125 GPRESSURE: 834 -9.937 1.07317 0.742587 1.07317 -18.6951 -0.0116933 0.742587 -0.0116933 -4.39125 ENERGY: 834 1945.4231 485.2140 0.0000 0.0000 -36177.4594 -32367.7378 0.0000 0.0000 0.0000 -66114.5601 0.0000 -66114.5601 -66114.5601 0.0000 -11.0078 -11.0078 55000000.0000 -11.0078 -11.0078 PRESSURE: 835 -9.89228 0.944836 0.857467 0.944836 -18.528 0.0536158 0.857467 0.0536158 -4.44355 GPRESSURE: 835 -9.89228 0.944836 0.857467 0.944836 -18.528 0.0536158 0.857467 0.0536158 -4.44355 ENERGY: 835 1941.9857 488.8096 0.0000 0.0000 -36190.3940 -32373.3828 0.0000 0.0000 0.0000 -66132.9815 0.0000 -66132.9815 -66132.9815 0.0000 -10.9546 -10.9546 55000000.0000 -10.9546 -10.9546 PRESSURE: 836 -9.30047 0.667271 1.03312 0.667271 -17.711 0.0967517 1.03312 0.0967517 -4.21865 GPRESSURE: 836 -9.30047 0.667271 1.03312 0.667271 -17.711 0.0967517 1.03312 0.0967517 -4.21865 ENERGY: 836 1939.0434 501.4955 0.0000 0.0000 -36222.0252 -32302.7103 0.0000 0.0000 0.0000 -66084.1966 0.0000 -66084.1966 -66084.1966 0.0000 -10.4100 -10.4100 55000000.0000 -10.4100 -10.4100 BRACKET: 0.0131203 48.785 -7786.99 -805.853 11971.1 PRESSURE: 837 -9.86244 0.919114 0.877176 0.919114 -18.4754 0.0623441 0.877176 0.0623441 -4.44009 GPRESSURE: 837 -9.86244 0.919114 0.877176 0.919114 -18.4754 0.0623441 0.877176 0.0623441 -4.44009 ENERGY: 837 1941.4551 489.7484 0.0000 0.0000 -36193.2230 -32371.0969 0.0000 0.0000 0.0000 -66133.1165 0.0000 -66133.1165 -66133.1165 0.0000 -10.9260 -10.9260 55000000.0000 -10.9260 -10.9260 BRACKET: 0.00874686 48.9199 -805.853 494.043 11971.1 PRESSURE: 838 -9.87462 0.928934 0.86973 0.928934 -18.4962 0.0591534 0.86973 0.0591534 -4.44197 GPRESSURE: 838 -9.87462 0.928934 0.86973 0.928934 -18.4962 0.0591534 0.86973 0.0591534 -4.44197 ENERGY: 838 1941.6511 489.3820 0.0000 0.0000 -36192.1359 -32372.0963 0.0000 0.0000 0.0000 -66133.1990 0.0000 -66133.1990 -66133.1990 0.0000 -10.9376 -10.9376 55000000.0000 -10.9376 -10.9376 BRACKET: 0.000874686 0.217511 -805.853 1.05325 494.043 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.98709 PRESSURE: 839 -10.0192 0.917041 0.878621 0.917041 -18.5785 0.054128 0.878621 0.054128 -4.51448 GPRESSURE: 839 -10.0192 0.917041 0.878621 0.917041 -18.5785 0.054128 0.878621 0.054128 -4.51448 ENERGY: 839 1939.2376 490.3728 0.0000 0.0000 -36197.1720 -32399.5377 0.0000 0.0000 0.0000 -66167.0994 0.0000 -66167.0994 -66167.0994 0.0000 -11.0374 -11.0374 55000000.0000 -11.0374 -11.0374 PRESSURE: 840 -10.11 0.901586 0.889326 0.901586 -18.6127 0.0462055 0.889326 0.0462055 -4.55647 GPRESSURE: 840 -10.11 0.901586 0.889326 0.901586 -18.6127 0.0462055 0.889326 0.0462055 -4.55647 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840 1937.1929 491.8043 0.0000 0.0000 -36202.7852 -32418.7321 0.0000 0.0000 0.0000 -66192.5201 0.0000 -66192.5201 -66192.5201 0.0000 -11.0930 -11.0930 55000000.0000 -11.0930 -11.0930 PRESSURE: 841 -10.1356 0.859271 0.918376 0.859271 -18.5521 0.0245113 0.918376 0.0245113 -4.55204 GPRESSURE: 841 -10.1356 0.859271 0.918376 0.859271 -18.5521 0.0245113 0.918376 0.0245113 -4.55204 ENERGY: 841 1934.2117 495.9869 0.0000 0.0000 -36215.7062 -32433.9164 0.0000 0.0000 0.0000 -66219.4240 0.0000 -66219.4240 -66219.4240 0.0000 -11.0799 -11.0799 55000000.0000 -11.0799 -11.0799 PRESSURE: 842 -9.48685 0.710551 1.05049 0.710551 -17.9545 -0.0421316 1.05049 -0.0421316 -4.18577 GPRESSURE: 842 -9.48685 0.710551 1.05049 0.710551 -17.9545 -0.0421316 1.05049 -0.0421316 -4.18577 ENERGY: 842 1932.6932 509.6102 0.0000 0.0000 -36248.1340 -32369.0581 0.0000 0.0000 0.0000 -66174.8888 0.0000 -66174.8888 -66174.8888 0.0000 -10.5424 -10.5424 55000000.0000 -10.5424 -10.5424 BRACKET: 0.0115785 44.5352 -11060.6 -2910.9 15388.5 PRESSURE: 843 -10.0963 0.840847 0.93186 0.840847 -18.4956 0.0155693 0.93186 0.0155693 -4.52425 GPRESSURE: 843 -10.0963 0.840847 0.93186 0.840847 -18.4956 0.0155693 0.93186 0.0155693 -4.52425 ENERGY: 843 1933.5432 497.7826 0.0000 0.0000 -36220.5367 -32432.2051 0.0000 0.0000 0.0000 -66221.4160 0.0000 -66221.4160 -66221.4160 0.0000 -11.0387 -11.0387 55000000.0000 -11.0387 -11.0387 BRACKET: 0.00771898 46.5272 -2910.9 -159.076 15388.5 PRESSURE: 844 -10.0674 0.830831 0.939498 0.830831 -18.461 0.0108846 0.939498 0.0108846 -4.50563 GPRESSURE: 844 -10.0674 0.830831 0.939498 0.830831 -18.461 0.0108846 0.939498 0.0108846 -4.50563 ENERGY: 844 1933.2732 498.7472 0.0000 0.0000 -36223.0260 -32430.0673 0.0000 0.0000 0.0000 -66221.0729 0.0000 -66221.0729 -66221.0729 0.0000 -11.0113 -11.0113 55000000.0000 -11.0113 -11.0113 BRACKET: 0.00193671 1.99201 -2910.9 -159.076 1230.46 PRESSURE: 845 -10.0933 0.839728 0.932703 0.839728 -18.4918 0.0150402 0.932703 0.0150402 -4.52227 GPRESSURE: 845 -10.0933 0.839728 0.932703 0.839728 -18.4918 0.0150402 0.932703 0.0150402 -4.52227 ENERGY: 845 1933.5101 497.8908 0.0000 0.0000 -36220.8192 -32432.0036 0.0000 0.0000 0.0000 -66221.4219 0.0000 -66221.4219 -66221.4219 0.0000 -11.0358 -11.0358 55000000.0000 -11.0358 -11.0358 BRACKET: 0.000642474 0.349009 -159.076 -0.577651 1230.46 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.46906 PRESSURE: 846 -10.1498 0.838897 0.929682 0.838897 -18.568 0.0137213 0.929682 0.0137213 -4.53676 GPRESSURE: 846 -10.1498 0.838897 0.929682 0.838897 -18.568 0.0137213 0.929682 0.0137213 -4.53676 ENERGY: 846 1932.0861 497.6445 0.0000 0.0000 -36231.9183 -32448.0898 0.0000 0.0000 0.0000 -66250.2775 0.0000 -66250.2775 -66250.2775 0.0000 -11.0848 -11.0848 55000000.0000 -11.0848 -11.0848 PRESSURE: 847 -10.1575 0.83326 0.930262 0.83326 -18.602 0.0155884 0.930262 0.0155884 -4.5295 GPRESSURE: 847 -10.1575 0.83326 0.930262 0.83326 -18.602 0.0155884 0.930262 0.0155884 -4.5295 ENERGY: 847 1930.9266 497.6901 0.0000 0.0000 -36243.6596 -32457.0340 0.0000 0.0000 0.0000 -66272.0768 0.0000 -66272.0768 -66272.0768 0.0000 -11.0963 -11.0963 55000000.0000 -11.0963 -11.0963 PRESSURE: 848 -10.0229 0.81164 0.943394 0.81164 -18.5451 0.0273366 0.943394 0.0273366 -4.44537 GPRESSURE: 848 -10.0229 0.81164 0.943394 0.81164 -18.5451 0.0273366 0.943394 0.0273366 -4.44537 ENERGY: 848 1929.3986 498.6559 0.0000 0.0000 -36269.0840 -32453.1655 0.0000 0.0000 0.0000 -66294.1950 0.0000 -66294.1950 -66294.1950 0.0000 -11.0044 -11.0044 55000000.0000 -11.0044 -11.0044 PRESSURE: 849 -9.04396 0.733734 1.05413 0.733734 -17.8883 0.0800975 1.05413 0.0800975 -3.9421 GPRESSURE: 849 -9.04396 0.733734 1.05413 0.733734 -17.8883 0.0800975 1.05413 0.0800975 -3.9421 ENERGY: 849 1929.4919 504.0832 0.0000 0.0000 -36327.8333 -32345.7837 0.0000 0.0000 0.0000 -66240.0418 0.0000 -66240.0418 -66240.0418 0.0000 -10.2914 -10.2914 55000000.0000 -10.2914 -10.2914 BRACKET: 0.0132393 54.1531 -8281.65 -1653.15 15046.6 PRESSURE: 850 -9.96713 0.805537 0.948751 0.805537 -18.5112 0.0311134 0.948751 0.0311134 -4.41454 GPRESSURE: 850 -9.96713 0.805537 0.948751 0.805537 -18.5112 0.0311134 0.948751 0.0311134 -4.41454 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850 1929.2097 499.0108 0.0000 0.0000 -36274.8164 -32448.4501 0.0000 0.0000 0.0000 -66295.0460 0.0000 -66295.0460 -66295.0460 0.0000 -10.9643 -10.9643 55000000.0000 -10.9643 -10.9643 BRACKET: 0.00882618 55.0041 -1653.15 -156.89 15046.6 PRESSURE: 851 -9.9121 0.799965 0.954179 0.799965 -18.4766 0.0346059 0.954179 0.0346059 -4.38486 GPRESSURE: 851 -9.9121 0.799965 0.954179 0.799965 -18.4766 0.0346059 0.954179 0.0346059 -4.38486 ENERGY: 851 1929.0873 499.3504 0.0000 0.0000 -36279.7364 -32443.3621 0.0000 0.0000 0.0000 -66294.6608 0.0000 -66294.6608 -66294.6608 0.0000 -10.9245 -10.9245 55000000.0000 -10.9245 -10.9245 BRACKET: 0.00172563 0.850996 -1653.15 -156.89 1139.03 PRESSURE: 852 -9.96085 0.804884 0.949362 0.804884 -18.5073 0.0315229 0.949362 0.0315229 -4.41112 GPRESSURE: 852 -9.96085 0.804884 0.949362 0.804884 -18.5073 0.0315229 0.949362 0.0315229 -4.41112 ENERGY: 852 1929.1930 499.0501 0.0000 0.0000 -36275.4102 -32447.8865 0.0000 0.0000 0.0000 -66295.0536 0.0000 -66295.0536 -66295.0536 0.0000 -10.9598 -10.9598 55000000.0000 -10.9598 -10.9598 BRACKET: 0.00078895 0.392745 -156.89 -1.13075 1139.03 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.46227 PRESSURE: 853 -10.0235 0.830055 0.920141 0.830055 -18.4884 0.0491343 0.920141 0.0491343 -4.38729 GPRESSURE: 853 -10.0235 0.830055 0.920141 0.830055 -18.4884 0.0491343 0.920141 0.0491343 -4.38729 ENERGY: 853 1928.4177 497.5811 0.0000 0.0000 -36293.9218 -32454.9946 0.0000 0.0000 0.0000 -66322.9176 0.0000 -66322.9176 -66322.9176 0.0000 -10.9664 -10.9664 55000000.0000 -10.9664 -10.9664 PRESSURE: 854 -10.0457 0.853684 0.890501 0.853684 -18.4234 0.0681911 0.890501 0.0681911 -4.34134 GPRESSURE: 854 -10.0457 0.853684 0.890501 0.853684 -18.4234 0.0681911 0.890501 0.0681911 -4.34134 ENERGY: 854 1927.9073 496.4672 0.0000 0.0000 -36313.0565 -32455.3301 0.0000 0.0000 0.0000 -66344.0121 0.0000 -66344.0121 -66344.0121 0.0000 -10.9368 -10.9368 55000000.0000 -10.9368 -10.9368 PRESSURE: 855 -9.96387 0.897841 0.829837 0.897841 -18.1471 0.11001 0.829837 0.11001 -4.17633 GPRESSURE: 855 -9.96387 0.897841 0.829837 0.897841 -18.1471 0.11001 0.829837 0.11001 -4.17633 ENERGY: 855 1927.6779 495.3068 0.0000 0.0000 -36353.2266 -32434.5684 0.0000 0.0000 0.0000 -66364.8103 0.0000 -66364.8103 -66364.8103 0.0000 -10.7624 -10.7624 55000000.0000 -10.7624 -10.7624 PRESSURE: 856 -9.22872 1.0149 0.705968 1.0149 -16.8845 0.206638 0.705968 0.206638 -3.50678 GPRESSURE: 856 -9.22872 1.0149 0.705968 1.0149 -16.8845 0.206638 0.705968 0.206638 -3.50678 ENERGY: 856 1930.3625 497.2822 0.0000 0.0000 -36441.4305 -32290.6812 0.0000 0.0000 0.0000 -66304.4670 0.0000 -66304.4670 -66304.4670 0.0000 -9.8733 -9.8733 55000000.0000 -9.8733 -9.8733 BRACKET: 0.0128031 60.3433 -8267.78 -1338.13 16769.6 PRESSURE: 857 -9.92653 0.90695 0.817368 0.90695 -18.0663 0.11893 0.817368 0.11893 -4.13064 GPRESSURE: 857 -9.92653 0.90695 0.817368 0.90695 -18.0663 0.11893 0.817368 0.11893 -4.13064 ENERGY: 857 1927.7582 495.2461 0.0000 0.0000 -36361.5683 -32426.7500 0.0000 0.0000 0.0000 -66365.3141 0.0000 -66365.3141 -66365.3141 0.0000 -10.7078 -10.7078 55000000.0000 -10.7078 -10.7078 BRACKET: 0.00853539 60.8471 -1338.13 165.938 16769.6 PRESSURE: 858 -9.93097 0.905925 0.818743 0.905925 -18.0756 0.11794 0.818743 0.11794 -4.13587 GPRESSURE: 858 -9.93097 0.905925 0.818743 0.905925 -18.0756 0.11794 0.818743 0.11794 -4.13587 ENERGY: 858 1927.7473 495.2499 0.0000 0.0000 -36360.6479 -32427.6711 0.0000 0.0000 0.0000 -66365.3218 0.0000 -66365.3218 -66365.3218 0.0000 -10.7142 -10.7142 55000000.0000 -10.7142 -10.7142 BRACKET: 0.000853539 0.511425 -1338.13 -1.53125 165.938 PRESSURE: 859 -9.93053 0.906027 0.818606 0.906027 -18.0747 0.118039 0.818606 0.118039 -4.13535 GPRESSURE: 859 -9.93053 0.906027 0.818606 0.906027 -18.0747 0.118039 0.818606 0.118039 -4.13535 ENERGY: 859 1927.7484 495.2495 0.0000 0.0000 -36360.7399 -32427.5797 0.0000 0.0000 0.0000 -66365.3217 0.0000 -66365.3217 -66365.3217 0.0000 -10.7135 -10.7135 55000000.0000 -10.7135 -10.7135 BRACKET: 0.000769245 0.511425 -1338.13 -1.53125 15.1883 PRESSURE: 860 -9.93093 0.905935 0.81873 0.905935 -18.0755 0.11795 0.81873 0.11795 -4.13582 GPRESSURE: 860 -9.93093 0.905935 0.81873 0.905935 -18.0755 0.11795 0.81873 0.11795 -4.13582 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860 1927.7475 495.2499 0.0000 0.0000 -36360.6571 -32427.6620 0.0000 0.0000 0.0000 -66365.3218 0.0000 -66365.3218 -66365.3218 0.0000 -10.7141 -10.7141 55000000.0000 -10.7141 -10.7141 BRACKET: 9.36607e-06 6.4603e-05 -1.53125 0.140435 15.1883 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.51755 PRESSURE: 861 -9.95305 0.927434 0.772456 0.927434 -18.0141 0.119327 0.772456 0.119327 -4.12637 GPRESSURE: 861 -9.95305 0.927434 0.772456 0.927434 -18.0141 0.119327 0.772456 0.119327 -4.12637 ENERGY: 861 1927.5387 493.3621 0.0000 0.0000 -36383.4704 -32430.4077 0.0000 0.0000 0.0000 -66392.9773 0.0000 -66392.9773 -66392.9773 0.0000 -10.6979 -10.6979 55000000.0000 -10.6979 -10.6979 PRESSURE: 862 -9.92388 0.942891 0.725749 0.942891 -17.9199 0.120545 0.725749 0.120545 -4.09549 GPRESSURE: 862 -9.92388 0.942891 0.725749 0.942891 -17.9199 0.120545 0.725749 0.120545 -4.09549 ENERGY: 862 1927.6162 491.9208 0.0000 0.0000 -36406.7968 -32426.4479 0.0000 0.0000 0.0000 -66413.7076 0.0000 -66413.7076 -66413.7076 0.0000 -10.6464 -10.6464 55000000.0000 -10.6464 -10.6464 PRESSURE: 863 -9.70829 0.956955 0.622189 0.956955 -17.6231 0.12227 0.622189 0.12227 -3.96063 GPRESSURE: 863 -9.70829 0.956955 0.622189 0.956955 -17.6231 0.12227 0.622189 0.12227 -3.96063 ENERGY: 863 1928.6266 490.3853 0.0000 0.0000 -36455.0441 -32397.5110 0.0000 0.0000 0.0000 -66433.5432 0.0000 -66433.5432 -66433.5432 0.0000 -10.4307 -10.4307 55000000.0000 -10.4307 -10.4307 PRESSURE: 864 -8.52044 0.919533 0.304471 0.919533 -16.5191 0.126616 0.304471 0.126616 -3.34112 GPRESSURE: 864 -8.52044 0.919533 0.304471 0.919533 -16.5191 0.126616 0.304471 0.126616 -3.34112 ENERGY: 864 1934.0434 492.7428 0.0000 0.0000 -36558.2647 -32238.8944 0.0000 0.0000 0.0000 -66370.3730 0.0000 -66370.3730 -66370.3730 0.0000 -9.4602 -9.4602 55000000.0000 -9.4602 -9.4602 BRACKET: 0.0122978 63.1702 -8404.08 -1133.66 17964.7 PRESSURE: 865 -9.63832 0.957232 0.598595 0.957232 -17.5454 0.122683 0.598595 0.122683 -3.92116 GPRESSURE: 865 -9.63832 0.957232 0.598595 0.957232 -17.5454 0.122683 0.598595 0.122683 -3.92116 ENERGY: 865 1928.9651 490.2946 0.0000 0.0000 -36464.9551 -32388.1351 0.0000 0.0000 0.0000 -66433.8305 0.0000 -66433.8305 -66433.8305 0.0000 -10.3683 -10.3683 55000000.0000 -10.3683 -10.3683 BRACKET: 0.00819852 63.4575 -1133.66 441.31 17964.7 PRESSURE: 866 -9.65882 0.957258 0.605294 0.957258 -17.5678 0.122553 0.605294 0.122553 -3.93261 GPRESSURE: 866 -9.65882 0.957258 0.605294 0.957258 -17.5678 0.122553 0.605294 0.122553 -3.93261 ENERGY: 866 1928.8662 490.3126 0.0000 0.0000 -36462.1840 -32390.8753 0.0000 0.0000 0.0000 -66433.8805 0.0000 -66433.8805 -66433.8805 0.0000 -10.3864 -10.3864 55000000.0000 -10.3864 -10.3864 BRACKET: 0.000819852 0.337307 -1133.66 -2.78729 441.31 PRESSURE: 867 -9.6568 0.957258 0.604629 0.957258 -17.5655 0.122565 0.604629 0.122565 -3.93149 GPRESSURE: 867 -9.6568 0.957258 0.604629 0.957258 -17.5655 0.122565 0.604629 0.122565 -3.93149 ENERGY: 867 1928.8759 490.3106 0.0000 0.0000 -36462.4608 -32390.6058 0.0000 0.0000 0.0000 -66433.8800 0.0000 -66433.8800 -66433.8800 0.0000 -10.3846 -10.3846 55000000.0000 -10.3846 -10.3846 BRACKET: 0.000614205 0.337307 -1133.66 -2.78729 41.4416 PRESSURE: 868 -9.65861 0.957258 0.605228 0.957258 -17.5675 0.122554 0.605228 0.122554 -3.9325 GPRESSURE: 868 -9.65861 0.957258 0.605228 0.957258 -17.5675 0.122554 0.605228 0.122554 -3.9325 ENERGY: 868 1928.8672 490.3124 0.0000 0.0000 -36462.2116 -32390.8484 0.0000 0.0000 0.0000 -66433.8805 0.0000 -66433.8805 -66433.8805 0.0000 -10.3862 -10.3862 55000000.0000 -10.3862 -10.3862 BRACKET: 2.28496e-05 0.000442859 -2.78729 1.6338 41.4416 PRESSURE: 869 -9.65869 0.957258 0.605252 0.957258 -17.5676 0.122554 0.605252 0.122554 -3.93254 GPRESSURE: 869 -9.65869 0.957258 0.605252 0.957258 -17.5676 0.122554 0.605252 0.122554 -3.93254 ENERGY: 869 1928.8668 490.3125 0.0000 0.0000 -36462.2014 -32390.8584 0.0000 0.0000 0.0000 -66433.8805 0.0000 -66433.8805 -66433.8805 0.0000 -10.3863 -10.3863 55000000.0000 -10.3863 -10.3863 BRACKET: 2.28496e-06 2.00767e-06 -2.78729 -2.46362e-05 1.6338 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.70058 PRESSURE: 870 -9.62009 0.939829 0.529978 0.939829 -17.5594 0.127889 0.529978 0.127889 -3.91142 GPRESSURE: 870 -9.62009 0.939829 0.529978 0.939829 -17.5594 0.127889 0.529978 0.127889 -3.91142 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870 1929.0946 488.8830 0.0000 0.0000 -36487.2034 -32392.9166 0.0000 0.0000 0.0000 -66462.1424 0.0000 -66462.1424 -66462.1424 0.0000 -10.3636 -10.3636 55000000.0000 -10.3636 -10.3636 PRESSURE: 871 -9.53183 0.922704 0.446352 0.922704 -17.5074 0.133627 0.446352 0.133627 -3.85617 GPRESSURE: 871 -9.53183 0.922704 0.446352 0.922704 -17.5074 0.133627 0.446352 0.133627 -3.85617 ENERGY: 871 1929.6547 488.0420 0.0000 0.0000 -36512.7652 -32387.0066 0.0000 0.0000 0.0000 -66482.0752 0.0000 -66482.0752 -66482.0752 0.0000 -10.2985 -10.2985 55000000.0000 -10.2985 -10.2985 PRESSURE: 872 -9.19085 0.887574 0.248779 0.887574 -17.27 0.144382 0.248779 0.144382 -3.63821 GPRESSURE: 872 -9.19085 0.887574 0.248779 0.887574 -17.27 0.144382 0.248779 0.144382 -3.63821 ENERGY: 872 1931.7676 488.1320 0.0000 0.0000 -36565.6351 -32349.8973 0.0000 0.0000 0.0000 -66495.6327 0.0000 -66495.6327 -66495.6327 0.0000 -10.0330 -10.0330 55000000.0000 -10.0330 -10.0330 PRESSURE: 873 -7.66425 0.821349 -0.322175 0.821349 -16.1753 0.150846 -0.322175 0.150846 -2.7006 GPRESSURE: 873 -7.66425 0.821349 -0.322175 0.821349 -16.1753 0.150846 -0.322175 0.150846 -2.7006 ENERGY: 873 1939.9383 495.4316 0.0000 0.0000 -36678.9109 -32152.6540 0.0000 0.0000 0.0000 -66396.1950 0.0000 -66396.1950 -66396.1950 0.0000 -8.8467 -8.8467 55000000.0000 -8.8467 -8.8467 BRACKET: 0.0114229 99.4377 -8240.78 1319.55 26751.9 PRESSURE: 874 -9.25085 0.892387 0.278154 0.892387 -17.3131 0.143125 0.278154 0.143125 -3.67636 GPRESSURE: 874 -9.25085 0.892387 0.278154 0.892387 -17.3131 0.143125 0.278154 0.143125 -3.67636 ENERGY: 874 1931.4048 487.9814 0.0000 0.0000 -36558.3472 -32356.9973 0.0000 0.0000 0.0000 -66495.9584 0.0000 -66495.9584 -66495.9584 0.0000 -10.0801 -10.0801 55000000.0000 -10.0801 -10.0801 BRACKET: 0.00380765 13.8832 -8240.78 -49.6039 1319.55 PRESSURE: 875 -9.24506 0.891916 0.275255 0.891916 -17.309 0.143258 0.275255 0.143258 -3.67267 GPRESSURE: 875 -9.24506 0.891916 0.275255 0.891916 -17.309 0.143258 0.275255 0.143258 -3.67267 ENERGY: 875 1931.4400 487.9946 0.0000 0.0000 -36559.0740 -32356.3179 0.0000 0.0000 0.0000 -66495.9574 0.0000 -66495.9574 -66495.9574 0.0000 -10.0756 -10.0756 55000000.0000 -10.0756 -10.0756 BRACKET: 0.00334435 13.8832 -8240.78 -49.6039 86.0064 PRESSURE: 876 -9.24874 0.892214 0.277094 0.892214 -17.3116 0.143174 0.277094 0.143174 -3.67501 GPRESSURE: 876 -9.24874 0.892214 0.277094 0.892214 -17.3116 0.143174 0.277094 0.143174 -3.67501 ENERGY: 876 1931.4176 487.9862 0.0000 0.0000 -36558.6131 -32356.7495 0.0000 0.0000 0.0000 -66495.9588 0.0000 -66495.9588 -66495.9588 0.0000 -10.0784 -10.0784 55000000.0000 -10.0784 -10.0784 BRACKET: 5.14775e-05 0.00140314 -49.6039 -0.0152026 86.0064 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.87035 PRESSURE: 877 -9.24738 0.883009 0.213707 0.883009 -17.3156 0.15016 0.213707 0.15016 -3.62152 GPRESSURE: 877 -9.24738 0.883009 0.213707 0.883009 -17.3156 0.15016 0.213707 0.15016 -3.62152 ENERGY: 877 1931.8295 487.7088 0.0000 0.0000 -36583.6811 -32360.4920 0.0000 0.0000 0.0000 -66524.6347 0.0000 -66524.6347 -66524.6347 0.0000 -10.0615 -10.0615 55000000.0000 -10.0615 -10.0615 PRESSURE: 878 -9.18309 0.880773 0.14855 0.880773 -17.2661 0.150031 0.14855 0.150031 -3.53001 GPRESSURE: 878 -9.18309 0.880773 0.14855 0.880773 -17.2661 0.150031 0.14855 0.150031 -3.53001 ENERGY: 878 1932.6296 488.2063 0.0000 0.0000 -36609.4825 -32354.5862 0.0000 0.0000 0.0000 -66543.2328 0.0000 -66543.2328 -66543.2328 0.0000 -9.9931 -9.9931 55000000.0000 -9.9931 -9.9931 PRESSURE: 879 -8.84174 0.903116 0.0103606 0.903116 -16.9931 0.122853 0.0103606 0.122853 -3.21707 GPRESSURE: 879 -8.84174 0.903116 0.0103606 0.903116 -16.9931 0.122853 0.0103606 0.122853 -3.21707 ENERGY: 879 1935.3902 491.5313 0.0000 0.0000 -36663.4197 -32310.3957 0.0000 0.0000 0.0000 -66546.8939 0.0000 -66546.8939 -66546.8939 0.0000 -9.6840 -9.6840 55000000.0000 -9.6840 -9.6840 PRESSURE: 880 -6.98407 1.1677 -0.31932 1.1677 -15.5129 -0.127371 -0.31932 -0.127371 -1.86124 GPRESSURE: 880 -6.98407 1.1677 -0.31932 1.1677 -15.5129 -0.127371 -0.31932 -0.127371 -1.86124 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880 1945.5268 507.5348 0.0000 0.0000 -36781.5045 -32042.1187 0.0000 0.0000 0.0000 -66370.5617 0.0000 -66370.5617 -66370.5617 0.0000 -8.1194 -8.1194 55000000.0000 -8.1194 -8.1194 BRACKET: 0.0107627 176.332 -7439.02 5887.25 48266.4 PRESSURE: 881 -9.0241 0.888422 0.0709298 0.888422 -17.1395 0.139629 0.0709298 0.139629 -3.37366 GPRESSURE: 881 -9.0241 0.888422 0.0709298 0.888422 -17.1395 0.139629 0.0709298 0.139629 -3.37366 ENERGY: 881 1934.0250 489.7341 0.0000 0.0000 -36640.0437 -32334.9084 0.0000 0.0000 0.0000 -66551.1930 0.0000 -66551.1930 -66551.1930 0.0000 -9.8457 -9.8457 55000000.0000 -9.8457 -9.8457 BRACKET: 0.00358755 7.96021 -7439.02 -156.019 5887.25 PRESSURE: 882 -9.00846 0.889487 0.0650012 0.889487 -17.127 0.138338 0.0650012 0.138338 -3.35969 GPRESSURE: 882 -9.00846 0.889487 0.0650012 0.889487 -17.127 0.138338 0.0650012 0.138338 -3.35969 ENERGY: 882 1934.1489 489.8884 0.0000 0.0000 -36642.3547 -32332.8554 0.0000 0.0000 0.0000 -66551.1728 0.0000 -66551.1728 -66551.1728 0.0000 -9.8317 -9.8317 55000000.0000 -9.8317 -9.8317 BRACKET: 0.00221166 7.96021 -7439.02 -156.019 420.522 PRESSURE: 883 -9.01992 0.888703 0.0693248 0.888703 -17.1361 0.139286 0.0693248 0.139286 -3.3699 GPRESSURE: 883 -9.01992 0.888703 0.0693248 0.888703 -17.1361 0.139286 0.0693248 0.139286 -3.3699 ENERGY: 883 1934.0583 489.7753 0.0000 0.0000 -36640.6695 -32334.3604 0.0000 0.0000 0.0000 -66551.1962 0.0000 -66551.1962 -66551.1962 0.0000 -9.8420 -9.8420 55000000.0000 -9.8420 -9.8420 BRACKET: 0.000152877 0.0233878 -156.019 -0.297538 420.522 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.74773 PRESSURE: 884 -9.03296 0.923266 0.06028 0.923266 -17.1576 0.113029 0.06028 0.113029 -3.31766 GPRESSURE: 884 -9.03296 0.923266 0.06028 0.923266 -17.1576 0.113029 0.06028 0.113029 -3.31766 ENERGY: 884 1934.2851 490.8033 0.0000 0.0000 -36662.4597 -32340.0237 0.0000 0.0000 0.0000 -66577.3950 0.0000 -66577.3950 -66577.3950 0.0000 -9.8361 -9.8361 55000000.0000 -9.8361 -9.8361 PRESSURE: 885 -8.96394 0.964446 0.043094 0.964446 -17.125 0.0721578 0.043094 0.0721578 -3.21998 GPRESSURE: 885 -8.96394 0.964446 0.043094 0.964446 -17.125 0.0721578 0.043094 0.0721578 -3.21998 ENERGY: 885 1934.8953 492.6621 0.0000 0.0000 -36684.9949 -32334.3415 0.0000 0.0000 0.0000 -66591.7791 0.0000 -66591.7791 -66591.7791 0.0000 -9.7697 -9.7697 55000000.0000 -9.7697 -9.7697 PRESSURE: 886 -8.56612 1.06919 -0.00841036 1.06919 -16.8908 -0.0630844 -0.00841036 -0.0630844 -2.87466 GPRESSURE: 886 -8.56612 1.06919 -0.00841036 1.06919 -16.8908 -0.0630844 -0.00841036 -0.0630844 -2.87466 ENERGY: 886 1937.2628 498.8774 0.0000 0.0000 -36732.3797 -32286.0377 0.0000 0.0000 0.0000 -66582.2773 0.0000 -66582.2773 -66582.2773 0.0000 -9.4438 -9.4438 55000000.0000 -9.4438 -9.4438 BRACKET: 0.00549057 14.3841 -11126.9 -4536.24 10163.4 PRESSURE: 887 -8.87627 0.994194 0.0287474 0.994194 -17.0756 0.0377816 0.0287474 0.0377816 -3.13306 GPRESSURE: 887 -8.87627 0.994194 0.0287474 0.994194 -17.0756 0.0377816 0.0287474 0.0377816 -3.13306 ENERGY: 887 1935.4825 494.2772 0.0000 0.0000 -36699.7241 -32324.5514 0.0000 0.0000 0.0000 -66594.5158 0.0000 -66594.5158 -66594.5158 0.0000 -9.6950 -9.6950 55000000.0000 -9.6950 -9.6950 BRACKET: 0.00366038 12.2385 -4536.24 -131.91 10163.4 PRESSURE: 888 -8.85289 1.00096 0.0253841 1.00096 -17.062 0.0294747 0.0253841 0.0294747 -3.11173 GPRESSURE: 888 -8.85289 1.00096 0.0253841 1.00096 -17.062 0.0294747 0.0253841 0.0294747 -3.11173 ENERGY: 888 1935.6286 494.6675 0.0000 0.0000 -36702.9234 -32321.8002 0.0000 0.0000 0.0000 -66594.4275 0.0000 -66594.4275 -66594.4275 0.0000 -9.6755 -9.6755 55000000.0000 -9.6755 -9.6755 BRACKET: 0.00141369 2.73666 -4536.24 -131.91 840.575 PRESSURE: 889 -8.8732 0.995103 0.0282932 0.995103 -17.0738 0.0366716 0.0282932 0.0366716 -3.13021 GPRESSURE: 889 -8.8732 0.995103 0.0282932 0.995103 -17.0738 0.0366716 0.0282932 0.0366716 -3.13021 ENERGY: 889 1935.5019 494.3293 0.0000 0.0000 -36700.1579 -32324.1913 0.0000 0.0000 0.0000 -66594.5180 0.0000 -66594.5180 -66594.5180 0.0000 -9.6924 -9.6924 55000000.0000 -9.6924 -9.6924 BRACKET: 0.000249632 0.0904831 -131.91 -0.372313 840.575 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.92442 PRESSURE: 890 -8.89862 1.01177 0.0403787 1.01177 -17.1411 -0.0114237 0.0403787 -0.0114237 -3.10574 GPRESSURE: 890 -8.89862 1.01177 0.0403787 1.01177 -17.1411 -0.0114237 0.0403787 -0.0114237 -3.10574 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890 1935.4818 496.4694 0.0000 0.0000 -36718.3298 -32335.6439 0.0000 0.0000 0.0000 -66622.0226 0.0000 -66622.0226 -66622.0226 0.0000 -9.7151 -9.7151 55000000.0000 -9.7151 -9.7151 PRESSURE: 891 -8.85449 1.01503 0.0485538 1.01503 -17.1556 -0.0694774 0.0485538 -0.0694774 -3.0419 GPRESSURE: 891 -8.85449 1.01503 0.0485538 1.01503 -17.1556 -0.0694774 0.0485538 -0.0694774 -3.0419 ENERGY: 891 1935.8927 499.5418 0.0000 0.0000 -36737.1212 -32336.8493 0.0000 0.0000 0.0000 -66638.5360 0.0000 -66638.5360 -66638.5360 0.0000 -9.6840 -9.6840 55000000.0000 -9.6840 -9.6840 PRESSURE: 892 -8.54832 0.975298 0.0662691 0.975298 -17.0194 -0.222729 0.0662691 -0.222729 -2.78581 GPRESSURE: 892 -8.54832 0.975298 0.0662691 0.975298 -17.0194 -0.222729 0.0662691 -0.222729 -2.78581 ENERGY: 892 1938.0049 508.4884 0.0000 0.0000 -36776.6206 -32307.2333 0.0000 0.0000 0.0000 -66637.3606 0.0000 -66637.3606 -66637.3606 0.0000 -9.4512 -9.4512 55000000.0000 -9.4512 -9.4512 BRACKET: 0.0051437 16.5135 -12845.1 -6395.04 7348.03 PRESSURE: 893 -8.74638 1.00448 0.05566 1.00448 -17.1191 -0.135108 0.05566 -0.135108 -2.94253 GPRESSURE: 893 -8.74638 1.00448 0.05566 1.00448 -17.1191 -0.135108 0.05566 -0.135108 -2.94253 ENERGY: 893 1936.6808 503.3214 0.0000 0.0000 -36755.5429 -32328.2940 0.0000 0.0000 0.0000 -66643.8347 0.0000 -66643.8347 -66643.8347 0.0000 -9.6027 -9.6027 55000000.0000 -9.6027 -9.6027 BRACKET: 0.00342913 6.47411 -6395.04 -71.3462 7348.03 PRESSURE: 894 -8.7303 1.00243 0.0565575 1.00243 -17.112 -0.143105 0.0565575 -0.143105 -2.92909 GPRESSURE: 894 -8.7303 1.00243 0.0565575 1.00243 -17.112 -0.143105 0.0565575 -0.143105 -2.92909 ENERGY: 894 1936.7919 503.7916 0.0000 0.0000 -36757.6181 -32326.7482 0.0000 0.0000 0.0000 -66643.7829 0.0000 -66643.7829 -66643.7829 0.0000 -9.5905 -9.5905 55000000.0000 -9.5905 -9.5905 BRACKET: 0.00180752 5.29867 -6395.04 -71.3462 647.636 PRESSURE: 895 -8.74481 1.00428 0.0557485 1.00428 -17.1185 -0.1359 0.0557485 -0.1359 -2.94121 GPRESSURE: 895 -8.74481 1.00428 0.0557485 1.00428 -17.1185 -0.1359 0.0557485 -0.1359 -2.94121 ENERGY: 895 1936.6917 503.3680 0.0000 0.0000 -36755.7501 -32328.1449 0.0000 0.0000 0.0000 -66643.8353 0.0000 -66643.8353 -66643.8353 0.0000 -9.6015 -9.6015 55000000.0000 -9.6015 -9.6015 BRACKET: 0.000180179 0.0524907 -71.3462 0.352637 647.636 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.37083 PRESSURE: 896 -8.80577 0.936221 0.0862129 0.936221 -17.1854 -0.162464 0.0862129 -0.162464 -2.98265 GPRESSURE: 896 -8.80577 0.936221 0.0862129 0.936221 -17.1854 -0.162464 0.0862129 -0.162464 -2.98265 ENERGY: 896 1936.9101 507.1723 0.0000 0.0000 -36770.2794 -32347.4550 0.0000 0.0000 0.0000 -66673.6521 0.0000 -66673.6521 -66673.6521 0.0000 -9.6579 -9.6579 55000000.0000 -9.6579 -9.6579 PRESSURE: 897 -8.7845 0.858215 0.113819 0.858215 -17.1832 -0.198902 0.113819 -0.198902 -2.98184 GPRESSURE: 897 -8.7845 0.858215 0.113819 0.858215 -17.1832 -0.198902 0.113819 -0.198902 -2.98184 ENERGY: 897 1937.6488 512.0188 0.0000 0.0000 -36785.5134 -32354.5930 0.0000 0.0000 0.0000 -66690.4388 0.0000 -66690.4388 -66690.4388 0.0000 -9.6498 -9.6498 55000000.0000 -9.6498 -9.6498 PRESSURE: 898 -8.48497 0.671196 0.168905 0.671196 -16.9605 -0.311362 0.168905 -0.311362 -2.84919 GPRESSURE: 898 -8.48497 0.671196 0.168905 0.671196 -16.9605 -0.311362 0.168905 -0.311362 -2.84919 ENERGY: 898 1940.6824 524.8418 0.0000 0.0000 -36818.1739 -32330.7657 0.0000 0.0000 0.0000 -66683.4155 0.0000 -66683.4155 -66683.4155 0.0000 -9.4315 -9.4315 55000000.0000 -9.4315 -9.4315 BRACKET: 0.00459314 16.7867 -15237.9 -6657.2 11567.6 PRESSURE: 899 -8.71425 0.793619 0.133726 0.793619 -17.1356 -0.23379 0.133726 -0.23379 -2.95343 GPRESSURE: 899 -8.71425 0.793619 0.133726 0.793619 -17.1356 -0.23379 0.133726 -0.23379 -2.95343 ENERGY: 899 1938.5348 516.2997 0.0000 0.0000 -36797.3119 -32351.8264 0.0000 0.0000 0.0000 -66694.3037 0.0000 -66694.3037 -66694.3037 0.0000 -9.6011 -9.6011 55000000.0000 -9.6011 -9.6011 BRACKET: 0.0030621 10.8883 -6657.2 -97.981 11567.6 PRESSURE: 900 -8.69771 0.782158 0.1371 0.782158 -17.1235 -0.240431 0.1371 -0.240431 -2.94624 GPRESSURE: 900 -8.69771 0.782158 0.1371 0.782158 -17.1235 -0.240431 0.1371 -0.240431 -2.94624 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900 1938.7128 517.0798 0.0000 0.0000 -36799.3449 -32350.6618 0.0000 0.0000 0.0000 -66694.2141 0.0000 -66694.2141 -66694.2141 0.0000 -9.5892 -9.5892 55000000.0000 -9.5892 -9.5892 BRACKET: 0.00133106 3.86494 -6657.2 -97.981 1031.1 PRESSURE: 901 -8.71265 0.79248 0.134062 0.79248 -17.1344 -0.234444 0.134062 -0.234444 -2.95274 GPRESSURE: 901 -8.71265 0.79248 0.134062 0.79248 -17.1344 -0.234444 0.134062 -0.234444 -2.95274 ENERGY: 901 1938.5523 516.3770 0.0000 0.0000 -36797.5146 -32351.7191 0.0000 0.0000 0.0000 -66694.3045 0.0000 -66694.3045 -66694.3045 0.0000 -9.5999 -9.5999 55000000.0000 -9.5999 -9.5999 BRACKET: 0.000192338 0.0904249 -97.981 14.6148 1031.1 PRESSURE: 902 -8.71286 0.792628 0.134019 0.792628 -17.1346 -0.234359 0.134019 -0.234359 -2.95283 GPRESSURE: 902 -8.71286 0.792628 0.134019 0.792628 -17.1346 -0.234359 0.134019 -0.234359 -2.95283 ENERGY: 902 1938.5500 516.3669 0.0000 0.0000 -36797.4883 -32351.7332 0.0000 0.0000 0.0000 -66694.3046 0.0000 -66694.3046 -66694.3046 0.0000 -9.6001 -9.6001 55000000.0000 -9.6001 -9.6001 BRACKET: 1.92338e-05 0.000820067 -97.981 -0.00230759 14.6148 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.29982 PRESSURE: 903 -8.79929 0.742077 0.149355 0.742077 -17.1734 -0.226886 0.149355 -0.226886 -3.04736 GPRESSURE: 903 -8.79929 0.742077 0.149355 0.742077 -17.1734 -0.226886 0.149355 -0.226886 -3.04736 ENERGY: 903 1938.9762 520.4503 0.0000 0.0000 -36807.5294 -32374.5800 0.0000 0.0000 0.0000 -66722.6830 0.0000 -66722.6830 -66722.6830 0.0000 -9.6733 -9.6733 55000000.0000 -9.6733 -9.6733 PRESSURE: 904 -8.79944 0.695094 0.160655 0.695094 -17.1401 -0.234907 0.160655 -0.234907 -3.08343 GPRESSURE: 904 -8.79944 0.695094 0.160655 0.695094 -17.1401 -0.234907 0.160655 -0.234907 -3.08343 ENERGY: 904 1939.8867 525.3796 0.0000 0.0000 -36818.4130 -32383.8849 0.0000 0.0000 0.0000 -66737.0316 0.0000 -66737.0316 -66737.0316 0.0000 -9.6743 -9.6743 55000000.0000 -9.6743 -9.6743 PRESSURE: 905 -8.54225 0.602755 0.175691 0.602755 -16.8434 -0.300222 0.175691 -0.300222 -2.98914 GPRESSURE: 905 -8.54225 0.602755 0.175691 0.602755 -16.8434 -0.300222 0.175691 -0.300222 -2.98914 ENERGY: 905 1943.1545 537.7762 0.0000 0.0000 -36842.7505 -32361.7445 0.0000 0.0000 0.0000 -66723.5643 0.0000 -66723.5643 -66723.5643 0.0000 -9.4583 -9.4583 55000000.0000 -9.4583 -9.4583 BRACKET: 0.00463288 14.3486 -13804.7 -4786.23 13723.7 PRESSURE: 906 -8.76544 0.671126 0.165408 0.671126 -17.093 -0.245381 0.165408 -0.245381 -3.08002 GPRESSURE: 906 -8.76544 0.671126 0.165408 0.671126 -17.093 -0.245381 0.165408 -0.245381 -3.08002 ENERGY: 906 1940.5556 528.2962 0.0000 0.0000 -36824.4470 -32383.3944 0.0000 0.0000 0.0000 -66738.9895 0.0000 -66738.9895 -66738.9895 0.0000 -9.6462 -9.6462 55000000.0000 -9.6462 -9.6462 BRACKET: 0.00308859 15.4252 -4786.23 -53.1309 13723.7 PRESSURE: 907 -8.7517 0.664398 0.166667 0.664398 -17.076 -0.249129 0.166667 -0.249129 -3.07628 GPRESSURE: 907 -8.7517 0.664398 0.166667 0.664398 -17.076 -0.249129 0.166667 -0.249129 -3.07628 ENERGY: 907 1940.7683 529.1612 0.0000 0.0000 -36826.1922 -32382.5857 0.0000 0.0000 0.0000 -66738.8484 0.0000 -66738.8484 -66738.8484 0.0000 -9.6346 -9.6346 55000000.0000 -9.6346 -9.6346 BRACKET: 0.00103615 1.95789 -4786.23 -53.1309 1291.11 PRESSURE: 908 -8.76415 0.670455 0.165537 0.670455 -17.0914 -0.245742 0.165537 -0.245742 -3.0797 GPRESSURE: 908 -8.76415 0.670455 0.165537 0.670455 -17.0914 -0.245742 0.165537 -0.245742 -3.0797 ENERGY: 908 1940.5764 528.3819 0.0000 0.0000 -36824.6207 -32383.3268 0.0000 0.0000 0.0000 -66738.9892 0.0000 -66738.9892 -66738.9892 0.0000 -9.6451 -9.6451 55000000.0000 -9.6451 -9.6451 BRACKET: 0.000830904 1.95789 -4786.23 -53.1309 81.0821 PRESSURE: 909 -8.76493 0.670861 0.165459 0.670861 -17.0924 -0.245524 0.165459 -0.245524 -3.07989 GPRESSURE: 909 -8.76493 0.670861 0.165459 0.670861 -17.0924 -0.245524 0.165459 -0.245524 -3.07989 ENERGY: 909 1940.5639 528.3301 0.0000 0.0000 -36824.5157 -32383.3680 0.0000 0.0000 0.0000 -66738.9897 0.0000 -66738.9897 -66738.9897 0.0000 -9.6457 -9.6457 55000000.0000 -9.6457 -9.6457 BRACKET: 2.28049e-05 0.000558484 -53.1309 -0.00240198 81.0821 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.01135 PRESSURE: 910 -8.87677 0.665448 0.16541 0.665448 -17.1156 -0.228045 0.16541 -0.228045 -3.14902 GPRESSURE: 910 -8.87677 0.665448 0.16541 0.665448 -17.1156 -0.228045 0.16541 -0.228045 -3.14902 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910 1940.8737 530.8098 0.0000 0.0000 -36832.0821 -32404.7456 0.0000 0.0000 0.0000 -66765.1442 0.0000 -66765.1442 -66765.1442 0.0000 -9.7138 -9.7138 55000000.0000 -9.7138 -9.7138 PRESSURE: 911 -8.90585 0.645391 0.167239 0.645391 -17.0703 -0.226381 0.167239 -0.226381 -3.16674 GPRESSURE: 911 -8.90585 0.645391 0.167239 0.645391 -17.0703 -0.226381 0.167239 -0.226381 -3.16674 ENERGY: 911 1941.6156 533.9441 0.0000 0.0000 -36840.5332 -32413.4841 0.0000 0.0000 0.0000 -66778.4575 0.0000 -66778.4575 -66778.4575 0.0000 -9.7143 -9.7143 55000000.0000 -9.7143 -9.7143 PRESSURE: 912 -8.72154 0.557796 0.177484 0.557796 -16.766 -0.265241 0.177484 -0.265241 -3.0609 GPRESSURE: 912 -8.72154 0.557796 0.177484 0.557796 -16.766 -0.265241 0.177484 -0.265241 -3.0609 ENERGY: 912 1944.3902 542.1763 0.0000 0.0000 -36860.1309 -32393.4140 0.0000 0.0000 0.0000 -66766.9784 0.0000 -66766.9784 -66766.9784 0.0000 -9.5161 -9.5161 55000000.0000 -9.5161 -9.5161 BRACKET: 0.00488439 13.3133 -12078.8 -4295.91 11503.4 PRESSURE: 913 -8.88729 0.627753 0.169383 0.627753 -17.0157 -0.231593 0.169383 -0.231593 -3.15576 GPRESSURE: 913 -8.88729 0.627753 0.169383 0.627753 -17.0157 -0.231593 0.169383 -0.231593 -3.15576 ENERGY: 913 1942.2065 535.9442 0.0000 0.0000 -36845.5553 -32412.9916 0.0000 0.0000 0.0000 -66780.3962 0.0000 -66780.3962 -66780.3962 0.0000 -9.6862 -9.6862 55000000.0000 -9.6862 -9.6862 BRACKET: 0.00325626 13.4178 -4295.91 -36.4558 11503.4 PRESSURE: 914 -8.87835 0.622294 0.170064 0.622294 -16.9976 -0.233658 0.170064 -0.233658 -3.15054 GPRESSURE: 914 -8.87835 0.622294 0.170064 0.622294 -16.9976 -0.233658 0.170064 -0.233658 -3.15054 ENERGY: 914 1942.3842 536.5054 0.0000 0.0000 -36846.9269 -32412.2342 0.0000 0.0000 0.0000 -66780.2714 0.0000 -66780.2714 -66780.2714 0.0000 -9.6755 -9.6755 55000000.0000 -9.6755 -9.6755 BRACKET: 0.00113048 1.9387 -4295.91 -36.4558 1093.62 PRESSURE: 915 -8.88647 0.627224 0.169452 0.627224 -17.0139 -0.231781 0.169452 -0.231781 -3.15528 GPRESSURE: 915 -8.88647 0.627224 0.169452 0.627224 -17.0139 -0.231781 0.169452 -0.231781 -3.15528 ENERGY: 915 1942.2239 535.9997 0.0000 0.0000 -36845.6916 -32412.9277 0.0000 0.0000 0.0000 -66780.3958 0.0000 -66780.3958 -66780.3958 0.0000 -9.6852 -9.6852 55000000.0000 -9.6852 -9.6852 BRACKET: 0.000917901 1.9387 -4295.91 -36.4558 76.4184 PRESSURE: 916 -8.88703 0.627582 0.169405 0.627582 -17.0151 -0.231655 0.169405 -0.231655 -3.15561 GPRESSURE: 916 -8.88703 0.627582 0.169405 0.627582 -17.0151 -0.231655 0.169405 -0.231655 -3.15561 ENERGY: 916 1942.2121 535.9621 0.0000 0.0000 -36845.5993 -32412.9713 0.0000 0.0000 0.0000 -66780.3964 0.0000 -66780.3964 -66780.3964 0.0000 -9.6859 -9.6859 55000000.0000 -9.6859 -9.6859 BRACKET: 2.36198e-05 0.000611073 -36.4558 -0.00266902 76.4184 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.87015 PRESSURE: 917 -8.99371 0.595372 0.173476 0.595372 -17.0332 -0.212049 0.173476 -0.212049 -3.19994 GPRESSURE: 917 -8.99371 0.595372 0.173476 0.595372 -17.0332 -0.212049 0.173476 -0.212049 -3.19994 ENERGY: 917 1942.4787 536.3427 0.0000 0.0000 -36853.1696 -32431.4091 0.0000 0.0000 0.0000 -66805.7573 0.0000 -66805.7573 -66805.7573 0.0000 -9.7423 -9.7423 55000000.0000 -9.7423 -9.7423 PRESSURE: 918 -9.02009 0.544342 0.177939 0.544342 -16.9992 -0.200195 0.177939 -0.200195 -3.20487 GPRESSURE: 918 -9.02009 0.544342 0.177939 0.544342 -16.9992 -0.200195 0.177939 -0.200195 -3.20487 ENERGY: 918 1943.2126 537.4337 0.0000 0.0000 -36861.6055 -32438.9743 0.0000 0.0000 0.0000 -66819.9335 0.0000 -66819.9335 -66819.9335 0.0000 -9.7414 -9.7414 55000000.0000 -9.7414 -9.7414 PRESSURE: 919 -8.81789 0.385564 0.188822 0.385564 -16.7745 -0.192601 0.188822 -0.192601 -3.10017 GPRESSURE: 919 -8.81789 0.385564 0.188822 0.385564 -16.7745 -0.192601 0.188822 -0.192601 -3.10017 ENERGY: 919 1946.0770 541.7517 0.0000 0.0000 -36881.1662 -32420.9800 0.0000 0.0000 0.0000 -66814.3176 0.0000 -66814.3176 -66814.3176 0.0000 -9.5642 -9.5642 55000000.0000 -9.5642 -9.5642 BRACKET: 0.00497866 14.1762 -11896 -5186.82 8794.07 PRESSURE: 920 -8.98552 0.493937 0.182145 0.493937 -16.9388 -0.194828 0.182145 -0.194828 -3.18343 GPRESSURE: 920 -8.98552 0.493937 0.182145 0.493937 -16.9388 -0.194828 0.182145 -0.194828 -3.18343 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920 1944.0742 538.7269 0.0000 0.0000 -36868.5528 -32437.4788 0.0000 0.0000 0.0000 -66823.2306 0.0000 -66823.2306 -66823.2306 0.0000 -9.7026 -9.7026 55000000.0000 -9.7026 -9.7026 BRACKET: 0.00331911 8.91297 -5186.82 -64.2876 8794.07 PRESSURE: 921 -8.97508 0.48458 0.182847 0.48458 -16.9259 -0.19423 0.182847 -0.19423 -3.17778 GPRESSURE: 921 -8.97508 0.48458 0.182847 0.48458 -16.9259 -0.19423 0.182847 -0.19423 -3.17778 ENERGY: 921 1944.2421 538.9796 0.0000 0.0000 -36869.7502 -32436.6265 0.0000 0.0000 0.0000 -66823.1551 0.0000 -66823.1551 -66823.1551 0.0000 -9.6929 -9.6929 55000000.0000 -9.6929 -9.6929 BRACKET: 0.00145813 3.29704 -5186.82 -64.2876 794.946 PRESSURE: 922 -8.98453 0.493013 0.182215 0.493013 -16.9376 -0.194765 0.182215 -0.194765 -3.18289 GPRESSURE: 922 -8.98453 0.493013 0.182215 0.493013 -16.9376 -0.194765 0.182215 -0.194765 -3.18289 ENERGY: 922 1944.0907 538.7517 0.0000 0.0000 -36868.6720 -32437.4014 0.0000 0.0000 0.0000 -66823.2310 0.0000 -66823.2310 -66823.2310 0.0000 -9.7017 -9.7017 55000000.0000 -9.7017 -9.7017 BRACKET: 0.000206776 0.0759072 -64.2876 21.4339 794.946 PRESSURE: 923 -8.98478 0.493244 0.182198 0.493244 -16.9379 -0.194781 0.182198 -0.194781 -3.18303 GPRESSURE: 923 -8.98478 0.493244 0.182198 0.493244 -16.9379 -0.194781 0.182198 -0.194781 -3.18303 ENERGY: 923 1944.0866 538.7455 0.0000 0.0000 -36868.6422 -32437.4209 0.0000 0.0000 0.0000 -66823.2311 0.0000 -66823.2311 -66823.2311 0.0000 -9.7019 -9.7019 55000000.0000 -9.7019 -9.7019 BRACKET: 2.06776e-05 0.000498527 -64.2876 -0.00219526 21.4339 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 1.91398 PRESSURE: 924 -9.04146 0.432919 0.18266 0.432919 -16.9923 -0.158101 0.18266 -0.158101 -3.213 GPRESSURE: 924 -9.04146 0.432919 0.18266 0.432919 -16.9923 -0.158101 0.18266 -0.158101 -3.213 ENERGY: 924 1944.8000 537.8680 0.0000 0.0000 -36877.8258 -32453.5272 0.0000 0.0000 0.0000 -66848.6849 0.0000 -66848.6849 -66848.6849 0.0000 -9.7489 -9.7489 55000000.0000 -9.7489 -9.7489 PRESSURE: 925 -9.01202 0.355118 0.18329 0.355118 -17.0034 -0.124071 0.18329 -0.124071 -3.20806 GPRESSURE: 925 -9.01202 0.355118 0.18329 0.355118 -17.0034 -0.124071 0.18329 -0.124071 -3.20806 ENERGY: 925 1946.0832 537.9565 0.0000 0.0000 -36887.8506 -32459.2569 0.0000 0.0000 0.0000 -66863.0679 0.0000 -66863.0679 -66863.0679 0.0000 -9.7411 -9.7411 55000000.0000 -9.7411 -9.7411 PRESSURE: 926 -8.67005 0.139736 0.183657 0.139736 -16.8908 -0.0556418 0.183657 -0.0556418 -3.09021 GPRESSURE: 926 -8.67005 0.139736 0.183657 0.139736 -16.8908 -0.0556418 0.183657 -0.0556418 -3.09021 ENERGY: 926 1950.3513 541.0354 0.0000 0.0000 -36910.5526 -32437.5527 0.0000 0.0000 0.0000 -66856.7185 0.0000 -66856.7185 -66856.7185 0.0000 -9.5504 -9.5504 55000000.0000 -9.5504 -9.5504 BRACKET: 0.00484729 14.3829 -12354.5 -5408.17 9693.75 PRESSURE: 927 -8.93273 0.286225 0.183812 0.286225 -16.9835 -0.099574 0.183812 -0.099574 -3.18184 GPRESSURE: 927 -8.93273 0.286225 0.183812 0.286225 -16.9835 -0.099574 0.183812 -0.099574 -3.18184 ENERGY: 927 1947.3855 538.6362 0.0000 0.0000 -36895.7570 -32456.6233 0.0000 0.0000 0.0000 -66866.3586 0.0000 -66866.3586 -66866.3586 0.0000 -9.6994 -9.6994 55000000.0000 -9.6994 -9.6994 BRACKET: 0.00323153 9.64008 -5408.17 -108.581 9693.75 PRESSURE: 928 -8.91389 0.273216 0.183841 0.273216 -16.9777 -0.0953073 0.183841 -0.0953073 -3.17538 GPRESSURE: 928 -8.91389 0.273216 0.183841 0.273216 -16.9777 -0.0953073 0.183841 -0.0953073 -3.17538 ENERGY: 928 1947.6413 538.8062 0.0000 0.0000 -36897.1706 -32455.5618 0.0000 0.0000 0.0000 -66866.2849 0.0000 -66866.2849 -66866.2849 0.0000 -9.6890 -9.6890 55000000.0000 -9.6890 -9.6890 BRACKET: 0.00138982 3.29071 -5408.17 -108.581 830.205 PRESSURE: 929 -8.93063 0.284735 0.183821 0.284735 -16.9829 -0.0990812 0.183821 -0.0990812 -3.18112 GPRESSURE: 929 -8.93063 0.284735 0.183821 0.284735 -16.9829 -0.0990812 0.183821 -0.0990812 -3.18112 ENERGY: 929 1947.4147 538.6551 0.0000 0.0000 -36895.9200 -32456.5096 0.0000 0.0000 0.0000 -66866.3599 0.0000 -66866.3599 -66866.3599 0.0000 -9.6982 -9.6982 55000000.0000 -9.6982 -9.6982 BRACKET: 0.000204635 0.0749944 -108.581 -0.235279 830.205 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.04431 PRESSURE: 930 -8.95646 0.230432 0.186297 0.230432 -17.0693 -0.0549287 0.186297 -0.0549287 -3.21029 GPRESSURE: 930 -8.95646 0.230432 0.186297 0.230432 -17.0693 -0.0549287 0.186297 -0.0549287 -3.21029 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930 1949.0016 537.8487 0.0000 0.0000 -36906.7630 -32472.5143 0.0000 0.0000 0.0000 -66892.4270 0.0000 -66892.4270 -66892.4270 0.0000 -9.7454 -9.7454 55000000.0000 -9.7454 -9.7454 PRESSURE: 931 -8.90502 0.166709 0.191647 0.166709 -17.1068 -0.0132984 0.191647 -0.0132984 -3.20568 GPRESSURE: 931 -8.90502 0.166709 0.191647 0.166709 -17.1068 -0.0132984 0.191647 -0.0132984 -3.20568 ENERGY: 931 1951.2593 538.2575 0.0000 0.0000 -36918.3674 -32478.5505 0.0000 0.0000 0.0000 -66907.4012 0.0000 -66907.4012 -66907.4012 0.0000 -9.7392 -9.7392 55000000.0000 -9.7392 -9.7392 PRESSURE: 932 -8.5532 0.0107171 0.210138 0.0107171 -17.0338 0.0680143 0.210138 0.0680143 -3.09418 GPRESSURE: 932 -8.5532 0.0107171 0.210138 0.0107171 -17.0338 0.0680143 0.210138 0.0680143 -3.09418 ENERGY: 932 1957.7781 542.7193 0.0000 0.0000 -36943.9981 -32459.4713 0.0000 0.0000 0.0000 -66902.9721 0.0000 -66902.9721 -66902.9721 0.0000 -9.5604 -9.5604 55000000.0000 -9.5604 -9.5604 BRACKET: 0.00463674 14.9742 -13288.2 -6065.57 9181.19 PRESSURE: 933 -8.80428 0.108226 0.198015 0.108226 -17.1011 0.0197062 0.198015 0.0197062 -3.17705 GPRESSURE: 933 -8.80428 0.108226 0.198015 0.108226 -17.1011 0.0197062 0.198015 0.0197062 -3.17705 ENERGY: 933 1953.5747 539.4769 0.0000 0.0000 -36928.3345 -32475.9749 0.0000 0.0000 0.0000 -66911.2579 0.0000 -66911.2579 -66911.2579 0.0000 -9.6942 -9.6942 55000000.0000 -9.6942 -9.6942 BRACKET: 0.00309116 8.28582 -6065.57 -74.0187 9181.19 PRESSURE: 934 -8.78488 0.0990962 0.199078 0.0990962 -17.0976 0.0245257 0.199078 0.0245257 -3.17096 GPRESSURE: 934 -8.78488 0.0990962 0.199078 0.0990962 -17.0976 0.0245257 0.199078 0.0245257 -3.17096 ENERGY: 934 1953.9525 539.7236 0.0000 0.0000 -36929.8472 -32475.0177 0.0000 0.0000 0.0000 -66911.1888 0.0000 -66911.1888 -66911.1888 0.0000 -9.6845 -9.6845 55000000.0000 -9.6845 -9.6845 BRACKET: 0.00143433 3.85668 -6065.57 -74.0187 824.851 PRESSURE: 935 -8.80239 0.107319 0.198119 0.107319 -17.1008 0.0201885 0.198119 0.0201885 -3.17646 GPRESSURE: 935 -8.80239 0.107319 0.198119 0.107319 -17.1008 0.0201885 0.198119 0.0201885 -3.17646 ENERGY: 935 1953.6120 539.5008 0.0000 0.0000 -36928.4853 -32475.8860 0.0000 0.0000 0.0000 -66911.2584 0.0000 -66911.2584 -66911.2584 0.0000 -9.6932 -9.6932 55000000.0000 -9.6932 -9.6932 BRACKET: 0.000184092 0.0695708 -74.0187 15.6432 824.851 PRESSURE: 936 -8.80272 0.107477 0.198101 0.107477 -17.1009 0.0201043 0.198101 0.0201043 -3.17656 GPRESSURE: 936 -8.80272 0.107477 0.198101 0.107477 -17.1009 0.0201043 0.198101 0.0201043 -3.17656 ENERGY: 936 1953.6055 539.4966 0.0000 0.0000 -36928.4590 -32475.9016 0.0000 0.0000 0.0000 -66911.2584 0.0000 -66911.2584 -66911.2584 0.0000 -9.6934 -9.6934 55000000.0000 -9.6934 -9.6934 BRACKET: 1.84092e-05 0.000562513 -74.0187 -0.00209814 15.6432 RESTARTING CONJUGATE GRADIENT ALGORITHM INITIAL STEP: 0.01 GRADIENT TOLERANCE: 2.35576 PRESSURE: 937 -10.0679 0.514867 0.224886 0.514867 -17.7601 -0.0517877 0.224886 -0.0517877 -3.67499 GPRESSURE: 937 -10.0679 0.514867 0.224886 0.514867 -17.7601 -0.0517877 0.224886 -0.0517877 -3.67499 ENERGY: 937 1948.2024 524.5344 0.0000 0.0000 -36925.4178 -32626.6794 0.0000 0.0000 0.0000 -67079.3603 0.0000 -67079.3603 -67079.3603 0.0000 -10.5010 -10.5010 55000000.0000 -10.5010 -10.5010 PRESSURE: 938 -10.5213 0.674634 0.239183 0.674634 -18.0529 -0.0996067 0.239183 -0.0996067 -3.87924 GPRESSURE: 938 -10.5213 0.674634 0.239183 0.674634 -18.0529 -0.0996067 0.239183 -0.0996067 -3.87924 ENERGY: 938 1944.4184 512.4438 0.0000 0.0000 -36935.1280 -32682.7192 0.0000 0.0000 0.0000 -67160.9850 0.0000 -67160.9850 -67160.9850 0.0000 -10.8178 -10.8178 55000000.0000 -10.8178 -10.8178 PRESSURE: 939 -10.1037 0.689847 0.35523 0.689847 -17.8488 -0.279529 0.35523 -0.279529 -3.70003 GPRESSURE: 939 -10.1037 0.689847 0.35523 0.689847 -17.8488 -0.279529 0.35523 -0.279529 -3.70003 ENERGY: 939 1941.7134 497.1514 0.0000 0.0000 -36987.4398 -32622.4736 0.0000 0.0000 0.0000 -67171.0487 0.0000 -67171.0487 -67171.0487 0.0000 -10.5508 -10.5508 55000000.0000 -10.5508 -10.5508 PRESSURE: 940 -0.594101 -3.03692 3.74026 -3.03692 -10.7325 -3.96911 3.74026 -3.96911 0.95957 GPRESSURE: 940 -0.594101 -3.03692 3.74026 -3.03692 -10.7325 -3.96911 3.74026 -3.96911 0.95957 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940 1955.8197 503.4779 0.0000 0.0000 -37204.7251 -31230.2720 0.0000 0.0000 0.0000 -65975.6995 0.0000 -65975.6995 -65975.6995 0.0000 -3.4557 -3.4557 55000000.0000 -3.4557 -3.4557 BRACKET: 0.06 1195.35 -5240.71 4400.05 88171.2 PRESSURE: 941 -10.4827 0.723822 0.279545 0.723822 -18.0695 -0.172219 0.279545 -0.172219 -3.87087 GPRESSURE: 941 -10.4827 0.723822 0.279545 0.723822 -18.0695 -0.172219 0.279545 -0.172219 -3.87087 ENERGY: 941 1942.1244 502.5262 0.0000 0.0000 -36958.8947 -32675.5434 0.0000 0.0000 0.0000 -67189.7874 0.0000 -67189.7874 -67189.7874 0.0000 -10.8077 -10.8077 55000000.0000 -10.8077 -10.8077 BRACKET: 0.02 28.8024 -5240.71 -76.2485 4400.05 PRESSURE: 942 -10.4589 0.723573 0.284833 0.723573 -18.0574 -0.180411 0.284833 -0.180411 -3.86045 GPRESSURE: 942 -10.4589 0.723573 0.284833 0.723573 -18.0574 -0.180411 0.284833 -0.180411 -3.86045 ENERGY: 942 1942.0245 501.8791 0.0000 0.0000 -36961.3896 -32672.1841 0.0000 0.0000 0.0000 -67189.6702 0.0000 -67189.6702 -67189.6702 0.0000 -10.7923 -10.7923 55000000.0000 -10.7923 -10.7923 BRACKET: 0.0119236 28.8024 -5240.71 -76.2485 338.239 PRESSURE: 943 -10.4786 0.723822 0.280494 0.723822 -18.0674 -0.173695 0.280494 -0.173695 -3.86906 GPRESSURE: 943 -10.4786 0.723822 0.280494 0.723822 -18.0674 -0.173695 0.280494 -0.173695 -3.86906 ENERGY: 943 1942.1051 502.4052 0.0000 0.0000 -36959.3483 -32674.9557 0.0000 0.0000 0.0000 -67189.7937 0.0000 -67189.7937 -67189.7937 0.0000 -10.8050 -10.8050 55000000.0000 -10.8050 -10.8050 BRACKET: 0.000897377 0.123568 -76.2485 -0.166958 338.239 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.735585 PRESSURE: 944 -10.5926 0.765942 0.247204 0.765942 -18.1428 -0.173824 0.247204 -0.173824 -3.89531 GPRESSURE: 944 -10.5926 0.765942 0.247204 0.765942 -18.1428 -0.173824 0.247204 -0.173824 -3.89531 ENERGY: 944 1939.9608 498.4901 0.0000 0.0000 -36990.4522 -32686.5608 0.0000 0.0000 0.0000 -67238.5621 0.0000 -67238.5621 -67238.5621 0.0000 -10.8769 -10.8769 55000000.0000 -10.8769 -10.8769 PRESSURE: 945 -10.6507 0.804106 0.225801 0.804106 -18.1794 -0.17845 0.225801 -0.17845 -3.89317 GPRESSURE: 945 -10.6507 0.804106 0.225801 0.804106 -18.1794 -0.17845 0.225801 -0.17845 -3.89317 ENERGY: 945 1938.0657 495.0648 0.0000 0.0000 -37022.2990 -32690.4728 0.0000 0.0000 0.0000 -67279.6412 0.0000 -67279.6412 -67279.6412 0.0000 -10.9078 -10.9078 55000000.0000 -10.9078 -10.9078 PRESSURE: 946 -10.622 0.879199 0.206968 0.879199 -18.1415 -0.197933 0.206968 -0.197933 -3.80103 GPRESSURE: 946 -10.622 0.879199 0.206968 0.879199 -18.1415 -0.197933 0.206968 -0.197933 -3.80103 ENERGY: 946 1935.0235 489.6834 0.0000 0.0000 -37088.1794 -32676.8142 0.0000 0.0000 0.0000 -67340.2867 0.0000 -67340.2867 -67340.2867 0.0000 -10.8548 -10.8548 55000000.0000 -10.8548 -10.8548 PRESSURE: 947 -10.0451 1.07025 0.233911 1.07025 -17.5866 -0.265037 0.233911 -0.265037 -3.19604 GPRESSURE: 947 -10.0451 1.07025 0.233911 1.07025 -17.5866 -0.265037 0.233911 -0.265037 -3.19604 ENERGY: 947 1931.9372 484.7927 0.0000 0.0000 -37228.5290 -32560.3123 0.0000 0.0000 0.0000 -67372.1114 0.0000 -67372.1114 -67372.1114 0.0000 -10.2759 -10.2759 55000000.0000 -10.2759 -10.2759 PRESSURE: 948 -6.29697 1.88989 0.854495 1.88989 -13.4673 -0.341285 0.854495 -0.341285 1.79616 GPRESSURE: 948 -6.29697 1.88989 0.854495 1.88989 -13.4673 -0.341285 0.854495 -0.341285 1.79616 ENERGY: 948 1937.8427 498.4454 0.0000 0.0000 -37543.9147 -31727.9738 0.0000 0.0000 0.0000 -66835.6005 0.0000 -66835.6005 -66835.6005 0.0000 -5.9894 -5.9894 55000000.0000 -5.9894 -5.9894 BRACKET: 0.0862273 536.511 -3236.59 1250.53 21755.7 PRESSURE: 949 -10.2654 1.01095 0.218859 1.01095 -17.8025 -0.244418 0.218859 -0.244418 -3.4218 GPRESSURE: 949 -10.2654 1.01095 0.218859 1.01095 -17.8025 -0.244418 0.218859 -0.244418 -3.4218 ENERGY: 949 1932.3654 485.3272 0.0000 0.0000 -37190.1992 -32603.9415 0.0000 0.0000 0.0000 -67376.4480 0.0000 -67376.4480 -67376.4480 0.0000 -10.4966 -10.4966 55000000.0000 -10.4966 -10.4966 BRACKET: 0.0287424 36.1613 -3236.59 -87.8335 1250.53 PRESSURE: 950 -10.2456 1.01653 0.220092 1.01653 -17.7834 -0.246404 0.220092 -0.246404 -3.40168 GPRESSURE: 950 -10.2456 1.01653 0.220092 1.01653 -17.7834 -0.246404 0.220092 -0.246404 -3.40168 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950 1932.3099 485.2490 0.0000 0.0000 -37193.9961 -32600.0293 0.0000 0.0000 0.0000 -67376.4665 0.0000 -67376.4665 -67376.4665 0.0000 -10.4769 -10.4769 55000000.0000 -10.4769 -10.4769 BRACKET: 0.0076223 4.3551 -87.8335 39.5465 1250.53 PRESSURE: 951 -10.2518 1.01479 0.219704 1.01479 -17.7893 -0.245786 0.219704 -0.245786 -3.40797 GPRESSURE: 951 -10.2518 1.01479 0.219704 1.01479 -17.7893 -0.245786 0.219704 -0.245786 -3.40797 ENERGY: 951 1932.3268 485.2727 0.0000 0.0000 -37192.8184 -32601.2522 0.0000 0.0000 0.0000 -67376.4711 0.0000 -67376.4711 -67376.4711 0.0000 -10.4830 -10.4830 55000000.0000 -10.4830 -10.4830 BRACKET: 0.00076223 0.0231454 -87.8335 -0.0711158 39.5465 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.869978 PRESSURE: 952 -10.3367 0.94166 0.256884 0.94166 -17.8498 -0.16746 0.256884 -0.16746 -3.49941 GPRESSURE: 952 -10.3367 0.94166 0.256884 0.94166 -17.8498 -0.16746 0.256884 -0.16746 -3.49941 ENERGY: 952 1930.2961 483.7920 0.0000 0.0000 -37207.8330 -32617.4989 0.0000 0.0000 0.0000 -67411.2439 0.0000 -67411.2439 -67411.2439 0.0000 -10.5620 -10.5620 55000000.0000 -10.5620 -10.5620 PRESSURE: 953 -10.3773 0.883724 0.283272 0.883724 -17.8688 -0.10232 0.283272 -0.10232 -3.54448 GPRESSURE: 953 -10.3773 0.883724 0.283272 0.883724 -17.8688 -0.10232 0.283272 -0.10232 -3.54448 ENERGY: 953 1928.4170 482.5667 0.0000 0.0000 -37223.5077 -32625.2899 0.0000 0.0000 0.0000 -67437.8139 0.0000 -67437.8139 -67437.8139 0.0000 -10.5969 -10.5969 55000000.0000 -10.5969 -10.5969 PRESSURE: 954 -10.3372 0.800574 0.311547 0.800574 -17.7943 0.0102571 0.311547 0.0102571 -3.51329 GPRESSURE: 954 -10.3372 0.800574 0.311547 0.800574 -17.7943 0.0102571 0.311547 0.0102571 -3.51329 ENERGY: 954 1925.1133 480.8835 0.0000 0.0000 -37256.8279 -32618.2133 0.0000 0.0000 0.0000 -67469.0444 0.0000 -67469.0444 -67469.0444 0.0000 -10.5483 -10.5483 55000000.0000 -10.5483 -10.5483 PRESSURE: 955 -9.78019 0.707878 0.28384 0.707878 -17.1986 0.288819 0.28384 0.288819 -2.96607 GPRESSURE: 955 -9.78019 0.707878 0.28384 0.707878 -17.1986 0.288819 0.28384 0.288819 -2.96607 ENERGY: 955 1920.3264 480.5913 0.0000 0.0000 -37331.3618 -32514.4088 0.0000 0.0000 0.0000 -67444.8529 0.0000 -67444.8529 -67444.8529 0.0000 -9.9816 -9.9816 55000000.0000 -9.9816 -9.9816 BRACKET: 0.0270572 31.2305 -5045.97 -1916.28 4963.64 PRESSURE: 956 -10.2411 0.765872 0.315206 0.765872 -17.6833 0.0773718 0.315206 0.0773718 -3.42299 GPRESSURE: 956 -10.2411 0.765872 0.315206 0.765872 -17.6833 0.0773718 0.315206 0.0773718 -3.42299 ENERGY: 956 1923.4532 480.3718 0.0000 0.0000 -37277.6567 -32600.5634 0.0000 0.0000 0.0000 -67474.3951 0.0000 -67474.3951 -67474.3951 0.0000 -10.4491 -10.4491 55000000.0000 -10.4491 -10.4491 BRACKET: 0.0180381 29.5422 -1916.28 -89.9274 4963.64 PRESSURE: 957 -10.2099 0.758676 0.314704 0.758676 -17.6492 0.0945197 0.314704 0.0945197 -3.39313 GPRESSURE: 957 -10.2099 0.758676 0.314704 0.758676 -17.6492 0.0945197 0.314704 0.0945197 -3.39313 ENERGY: 957 1923.0860 480.3018 0.0000 0.0000 -37282.7904 -32594.8202 0.0000 0.0000 0.0000 -67474.2229 0.0000 -67474.2229 -67474.2229 0.0000 -10.4174 -10.4174 55000000.0000 -10.4174 -10.4174 BRACKET: 0.00657899 5.35073 -1916.28 -89.9274 361.677 PRESSURE: 958 -10.2351 0.764404 0.315148 0.764404 -17.6767 0.0807519 0.315148 0.0807519 -3.41728 GPRESSURE: 958 -10.2351 0.764404 0.315148 0.764404 -17.6767 0.0807519 0.315148 0.0807519 -3.41728 ENERGY: 958 1923.3789 480.3562 0.0000 0.0000 -37278.6775 -32599.4641 0.0000 0.0000 0.0000 -67474.4066 0.0000 -67474.4066 -67474.4066 0.0000 -10.4430 -10.4430 55000000.0000 -10.4430 -10.4430 BRACKET: 0.00127323 0.183713 -89.9274 -0.335487 361.677 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.615605 PRESSURE: 959 -10.2981 0.748189 0.359443 0.748189 -17.7611 0.0389698 0.359443 0.0389698 -3.53692 GPRESSURE: 959 -10.2981 0.748189 0.359443 0.748189 -17.7611 0.0389698 0.359443 0.0389698 -3.53692 ENERGY: 959 1921.7481 479.1200 0.0000 0.0000 -37284.3261 -32617.9381 0.0000 0.0000 0.0000 -67501.3960 0.0000 -67501.3960 -67501.3960 0.0000 -10.5320 -10.5320 55000000.0000 -10.5320 -10.5320 PRESSURE: 960 -10.3311 0.730807 0.397071 0.730807 -17.8177 0.00621675 0.397071 0.00621675 -3.62446 GPRESSURE: 960 -10.3311 0.730807 0.397071 0.730807 -17.8177 0.00621675 0.397071 0.00621675 -3.62446 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960 1920.2423 478.1141 0.0000 0.0000 -37290.4683 -32630.7244 0.0000 0.0000 0.0000 -67522.8363 0.0000 -67522.8363 -67522.8363 0.0000 -10.5911 -10.5911 55000000.0000 -10.5911 -10.5911 PRESSURE: 961 -10.3115 0.69116 0.457349 0.69116 -17.851 -0.0426467 0.457349 -0.0426467 -3.72323 GPRESSURE: 961 -10.3115 0.69116 0.457349 0.69116 -17.851 -0.0426467 0.457349 -0.0426467 -3.72323 ENERGY: 961 1917.6064 476.7924 0.0000 0.0000 -37304.2150 -32640.9015 0.0000 0.0000 0.0000 -67550.7177 0.0000 -67550.7177 -67550.7177 0.0000 -10.6286 -10.6286 55000000.0000 -10.6286 -10.6286 PRESSURE: 962 -9.92519 0.574521 0.534926 0.574521 -17.5887 -0.123635 0.534926 -0.123635 -3.68357 GPRESSURE: 962 -9.92519 0.574521 0.534926 0.574521 -17.5887 -0.123635 0.534926 -0.123635 -3.68357 ENERGY: 962 1913.8448 476.9041 0.0000 0.0000 -37337.4663 -32603.2936 0.0000 0.0000 0.0000 -67550.0110 0.0000 -67550.0110 -67550.0110 0.0000 -10.3991 -10.3991 55000000.0000 -10.3991 -10.3991 BRACKET: 0.029204 27.8814 -3869.04 -1888.64 2037.12 PRESSURE: 963 -10.1818 0.642198 0.501589 0.642198 -17.7798 -0.0814782 0.501589 -0.0814782 -3.73971 GPRESSURE: 963 -10.1818 0.642198 0.501589 0.642198 -17.7798 -0.0814782 0.501589 -0.0814782 -3.73971 ENERGY: 963 1915.5087 476.3888 0.0000 0.0000 -37319.5711 -32632.1711 0.0000 0.0000 0.0000 -67559.8447 0.0000 -67559.8447 -67559.8447 0.0000 -10.5671 -10.5671 55000000.0000 -10.5671 -10.5671 BRACKET: 0.0194693 9.83371 -1888.64 -19.1424 2037.12 PRESSURE: 964 -10.1619 0.636302 0.505497 0.636302 -17.7663 -0.0853835 0.505497 -0.0853835 -3.73747 GPRESSURE: 964 -10.1619 0.636302 0.505497 0.636302 -17.7663 -0.0853835 0.505497 -0.0853835 -3.73747 ENERGY: 964 1915.3187 476.3975 0.0000 0.0000 -37321.2712 -32630.2108 0.0000 0.0000 0.0000 -67559.7659 0.0000 -67559.7659 -67559.7659 0.0000 -10.5552 -10.5552 55000000.0000 -10.5552 -10.5552 BRACKET: 0.0105429 9.12696 -1888.64 -19.1424 178.212 PRESSURE: 965 -10.1798 0.641617 0.501986 0.641617 -17.7785 -0.0818673 0.501986 -0.0818673 -3.73952 GPRESSURE: 965 -10.1798 0.641617 0.501986 0.641617 -17.7785 -0.0818673 0.501986 -0.0818673 -3.73952 ENERGY: 965 1915.4895 476.3892 0.0000 0.0000 -37319.7402 -32631.9841 0.0000 0.0000 0.0000 -67559.8456 0.0000 -67559.8456 -67559.8456 0.0000 -10.5660 -10.5660 55000000.0000 -10.5660 -10.5660 BRACKET: 0.000991824 0.0797048 -19.1424 0.537112 178.212 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.488353 PRESSURE: 966 -10.2622 0.638302 0.480893 0.638302 -17.8357 -0.095731 0.480893 -0.095731 -3.76672 GPRESSURE: 966 -10.2622 0.638302 0.480893 0.638302 -17.8357 -0.095731 0.480893 -0.095731 -3.76672 ENERGY: 966 1914.5585 475.7747 0.0000 0.0000 -37328.1064 -32643.1498 0.0000 0.0000 0.0000 -67580.9230 0.0000 -67580.9230 -67580.9230 0.0000 -10.6215 -10.6215 55000000.0000 -10.6215 -10.6215 PRESSURE: 967 -10.3262 0.634185 0.462177 0.634185 -17.8824 -0.109144 0.462177 -0.109144 -3.78814 GPRESSURE: 967 -10.3262 0.634185 0.462177 0.634185 -17.8824 -0.109144 0.462177 -0.109144 -3.78814 ENERGY: 967 1913.7106 475.3048 0.0000 0.0000 -37336.6079 -32652.0938 0.0000 0.0000 0.0000 -67599.6864 0.0000 -67599.6864 -67599.6864 0.0000 -10.6656 -10.6656 55000000.0000 -10.6656 -10.6656 PRESSURE: 968 -10.4007 0.623181 0.430115 0.623181 -17.9436 -0.134317 0.430115 -0.134317 -3.81347 GPRESSURE: 968 -10.4007 0.623181 0.430115 0.623181 -17.9436 -0.134317 0.430115 -0.134317 -3.81347 ENERGY: 968 1912.2636 474.7995 0.0000 0.0000 -37354.0238 -32663.5275 0.0000 0.0000 0.0000 -67630.4882 0.0000 -67630.4882 -67630.4882 0.0000 -10.7193 -10.7193 55000000.0000 -10.7193 -10.7193 PRESSURE: 969 -10.344 0.58881 0.381463 0.58881 -17.934 -0.178922 0.381463 -0.178922 -3.79244 GPRESSURE: 969 -10.344 0.58881 0.381463 0.58881 -17.934 -0.178922 0.381463 -0.178922 -3.79244 ENERGY: 969 1910.3669 475.5311 0.0000 0.0000 -37390.5628 -32660.8566 0.0000 0.0000 0.0000 -67665.5215 0.0000 -67665.5215 -67665.5215 0.0000 -10.6902 -10.6902 55000000.0000 -10.6902 -10.6902 PRESSURE: 970 -9.28615 0.473505 0.330728 0.473505 -17.3229 -0.239791 0.330728 -0.239791 -3.41826 GPRESSURE: 970 -9.28615 0.473505 0.330728 0.473505 -17.3229 -0.239791 0.330728 -0.239791 -3.41826 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970 1910.5767 483.9953 0.0000 0.0000 -37471.1523 -32538.0737 0.0000 0.0000 0.0000 -67614.6539 0.0000 -67614.6539 -67614.6539 0.0000 -10.0091 -10.0091 55000000.0000 -10.0091 -10.0091 BRACKET: 0.0546994 50.8675 -2893.9 -929.791 4132.02 PRESSURE: 971 -10.2427 0.57045 0.366478 0.57045 -17.8787 -0.194536 0.366478 -0.194536 -3.75599 GPRESSURE: 971 -10.2427 0.57045 0.366478 0.57045 -17.8787 -0.194536 0.366478 -0.194536 -3.75599 ENERGY: 971 1909.9812 476.4756 0.0000 0.0000 -37405.8430 -32649.8791 0.0000 0.0000 0.0000 -67669.2654 0.0000 -67669.2654 -67669.2654 0.0000 -10.6258 -10.6258 55000000.0000 -10.6258 -10.6258 BRACKET: 0.0364663 54.6114 -929.791 -88.5542 4132.02 PRESSURE: 972 -10.1885 0.562446 0.361128 0.562446 -17.8479 -0.200368 0.361128 -0.200368 -3.7365 GPRESSURE: 972 -10.1885 0.562446 0.361128 0.562446 -17.8479 -0.200368 0.361128 -0.200368 -3.7365 ENERGY: 972 1909.8867 476.9579 0.0000 0.0000 -37412.0669 -32643.7901 0.0000 0.0000 0.0000 -67669.0124 0.0000 -67669.0124 -67669.0124 0.0000 -10.5910 -10.5910 55000000.0000 -10.5910 -10.5910 BRACKET: 0.0102099 3.74387 -929.791 -88.5542 263.709 PRESSURE: 973 -10.2297 0.56847 0.365093 0.56847 -17.8714 -0.19603 0.365093 -0.19603 -3.75134 GPRESSURE: 973 -10.2297 0.56847 0.365093 0.56847 -17.8714 -0.19603 0.365093 -0.19603 -3.75134 ENERGY: 973 1909.9541 476.5918 0.0000 0.0000 -37407.4092 -32648.4349 0.0000 0.0000 0.0000 -67669.2982 0.0000 -67669.2982 -67669.2982 0.0000 -10.6175 -10.6175 55000000.0000 -10.6175 -10.6175 BRACKET: 0.00291738 0.285852 -88.5542 -0.519876 263.709 PRESSURE: 974 -10.2258 0.567879 0.364687 0.567879 -17.8692 -0.196469 0.364687 -0.196469 -3.74993 GPRESSURE: 974 -10.2258 0.567879 0.364687 0.567879 -17.8692 -0.196469 0.364687 -0.196469 -3.74993 ENERGY: 974 1909.9465 476.6269 0.0000 0.0000 -37407.8734 -32647.9955 0.0000 0.0000 0.0000 -67669.2955 0.0000 -67669.2955 -67669.2955 0.0000 -10.6150 -10.6150 55000000.0000 -10.6150 -10.6150 BRACKET: 0.000955021 0.03286 -88.5542 -0.519876 25.643 PRESSURE: 975 -10.2294 0.568411 0.365052 0.568411 -17.8712 -0.196074 0.365052 -0.196074 -3.7512 GPRESSURE: 975 -10.2294 0.568411 0.365052 0.568411 -17.8712 -0.196074 0.365052 -0.196074 -3.7512 ENERGY: 975 1909.9534 476.5953 0.0000 0.0000 -37407.4556 -32648.3912 0.0000 0.0000 0.0000 -67669.2982 0.0000 -67669.2982 -67669.2982 0.0000 -10.6173 -10.6173 55000000.0000 -10.6173 -10.6173 BRACKET: 0.000758785 0.03286 -88.5542 -0.519876 2.09393 PRESSURE: 976 -10.2297 0.568458 0.365085 0.568458 -17.8714 -0.196038 0.365085 -0.196038 -3.75131 GPRESSURE: 976 -10.2297 0.568458 0.365085 0.568458 -17.8714 -0.196038 0.365085 -0.196038 -3.75131 ENERGY: 976 1909.9540 476.5925 0.0000 0.0000 -37407.4184 -32648.4262 0.0000 0.0000 0.0000 -67669.2982 0.0000 -67669.2982 -67669.2982 0.0000 -10.6175 -10.6175 55000000.0000 -10.6175 -10.6175 BRACKET: 2.1804e-05 1.82867e-05 -0.519876 -2.58273e-05 2.09393 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.707196 PRESSURE: 977 -10.2846 0.625842 0.363217 0.625842 -17.9561 -0.205008 0.363217 -0.205008 -3.74687 GPRESSURE: 977 -10.2846 0.625842 0.363217 0.625842 -17.9561 -0.205008 0.363217 -0.205008 -3.74687 ENERGY: 977 1908.9648 476.0555 0.0000 0.0000 -37419.2877 -32657.5917 0.0000 0.0000 0.0000 -67691.8591 0.0000 -67691.8591 -67691.8591 0.0000 -10.6625 -10.6625 55000000.0000 -10.6625 -10.6625 PRESSURE: 978 -10.3153 0.676363 0.363039 0.676363 -18.0217 -0.213431 0.363039 -0.213431 -3.73497 GPRESSURE: 978 -10.3153 0.676363 0.363039 0.676363 -18.0217 -0.213431 0.363039 -0.213431 -3.73497 ENERGY: 978 1908.0721 475.6460 0.0000 0.0000 -37431.4803 -32663.5265 0.0000 0.0000 0.0000 -67711.2887 0.0000 -67711.2887 -67711.2887 0.0000 -10.6906 -10.6906 55000000.0000 -10.6906 -10.6906 PRESSURE: 979 -10.3018 0.764556 0.369236 0.764556 -18.0992 -0.226953 0.369236 -0.226953 -3.68629 GPRESSURE: 979 -10.3018 0.764556 0.369236 0.764556 -18.0992 -0.226953 0.369236 -0.226953 -3.68629 ENERGY: 979 1906.5762 475.2104 0.0000 0.0000 -37456.8707 -32665.7154 0.0000 0.0000 0.0000 -67740.7996 0.0000 -67740.7996 -67740.7996 0.0000 -10.6958 -10.6958 55000000.0000 -10.6958 -10.6958 PRESSURE: 980 -9.90924 0.944993 0.433121 0.944993 -18.0367 -0.223363 0.433121 -0.223363 -3.47183 GPRESSURE: 980 -9.90924 0.944993 0.433121 0.944993 -18.0367 -0.223363 0.433121 -0.223363 -3.47183 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980 1904.7451 475.8800 0.0000 0.0000 -37511.9811 -32625.4586 0.0000 0.0000 0.0000 -67756.8147 0.0000 -67756.8147 -67756.8147 0.0000 -10.4726 -10.4726 55000000.0000 -10.4726 -10.4726 PRESSURE: 981 -4.87752 2.42219 1.71451 2.42219 -16.3436 0.35544 1.71451 0.35544 -2.06114 GPRESSURE: 981 -4.87752 2.42219 1.71451 2.42219 -16.3436 0.35544 1.71451 0.35544 -2.06114 ENERGY: 981 1905.7537 483.4294 0.0000 0.0000 -37643.1006 -32105.5600 0.0000 0.0000 0.0000 -67359.4776 0.0000 -67359.4776 -67359.4776 0.0000 -7.7607 -7.7607 55000000.0000 -7.7607 -7.7607 BRACKET: 0.0409979 397.337 -3382.18 1442.5 41042.1 PRESSURE: 982 -10.0778 0.889073 0.404821 0.889073 -18.085 -0.230542 0.404821 -0.230542 -3.54927 GPRESSURE: 982 -10.0778 0.889073 0.404821 0.889073 -18.085 -0.230542 0.404821 -0.230542 -3.54927 ENERGY: 982 1905.0953 475.4895 0.0000 0.0000 -37496.1676 -32643.5652 0.0000 0.0000 0.0000 -67759.1480 0.0000 -67759.1480 -67759.1480 0.0000 -10.5707 -10.5707 55000000.0000 -10.5707 -10.5707 BRACKET: 0.013666 18.3484 -3382.18 -156.192 1442.5 PRESSURE: 983 -10.0633 0.894355 0.407185 0.894355 -18.0813 -0.230094 0.407185 -0.230094 -3.54219 GPRESSURE: 983 -10.0633 0.894355 0.407185 0.894355 -18.0813 -0.230094 0.407185 -0.230094 -3.54219 ENERGY: 983 1905.0547 475.5217 0.0000 0.0000 -37497.7391 -32642.0164 0.0000 0.0000 0.0000 -67759.1792 0.0000 -67759.1792 -67759.1792 0.0000 -10.5623 -10.5623 55000000.0000 -10.5623 -10.5623 BRACKET: 0.00377012 2.36446 -156.192 -7.70852 1442.5 PRESSURE: 984 -10.0499 0.899119 0.409385 0.899119 -18.0778 -0.229644 0.409385 -0.229644 -3.53575 GPRESSURE: 984 -10.0499 0.899119 0.409385 0.899119 -18.0778 -0.229644 0.409385 -0.229644 -3.53575 ENERGY: 984 1905.0194 475.5518 0.0000 0.0000 -37499.1457 -32640.5845 0.0000 0.0000 0.0000 -67759.1590 0.0000 -67759.1590 -67759.1590 0.0000 -10.5545 -10.5545 55000000.0000 -10.5545 -10.5545 BRACKET: 0.000718898 0.0312064 -156.192 -7.70852 126.975 PRESSURE: 985 -10.062 0.894834 0.407402 0.894834 -18.081 -0.230051 0.407402 -0.230051 -3.54155 GPRESSURE: 985 -10.062 0.894834 0.407402 0.894834 -18.081 -0.230051 0.407402 -0.230051 -3.54155 ENERGY: 985 1905.0511 475.5246 0.0000 0.0000 -37497.8796 -32641.8754 0.0000 0.0000 0.0000 -67759.1792 0.0000 -67759.1792 -67759.1792 0.0000 -10.5615 -10.5615 55000000.0000 -10.5615 -10.5615 BRACKET: 0.000339024 0.0201912 -7.70852 5.664 126.975 PRESSURE: 986 -10.0625 0.894634 0.40731 0.894634 -18.0811 -0.23007 0.40731 -0.23007 -3.54182 GPRESSURE: 986 -10.0625 0.894634 0.40731 0.894634 -18.0811 -0.23007 0.40731 -0.23007 -3.54182 ENERGY: 986 1905.0526 475.5234 0.0000 0.0000 -37497.8202 -32641.9351 0.0000 0.0000 0.0000 -67759.1793 0.0000 -67759.1793 -67759.1793 0.0000 -10.5618 -10.5618 55000000.0000 -10.5618 -10.5618 BRACKET: 3.39024e-05 7.54448e-05 -7.70852 0.00138577 5.664 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.687446 PRESSURE: 987 -10.1119 0.894437 0.422116 0.894437 -18.1369 -0.222611 0.422116 -0.222611 -3.53228 GPRESSURE: 987 -10.1119 0.894437 0.422116 0.894437 -18.1369 -0.222611 0.422116 -0.222611 -3.53228 ENERGY: 987 1903.7506 474.4821 0.0000 0.0000 -37510.9635 -32648.1801 0.0000 0.0000 0.0000 -67780.9108 0.0000 -67780.9108 -67780.9108 0.0000 -10.5937 -10.5937 55000000.0000 -10.5937 -10.5937 PRESSURE: 988 -10.1358 0.889689 0.438065 0.889689 -18.1712 -0.212697 0.438065 -0.212697 -3.50593 GPRESSURE: 988 -10.1358 0.889689 0.438065 0.889689 -18.1712 -0.212697 0.438065 -0.212697 -3.50593 ENERGY: 988 1902.5595 473.6250 0.0000 0.0000 -37524.6265 -32650.3272 0.0000 0.0000 0.0000 -67798.7692 0.0000 -67798.7692 -67798.7692 0.0000 -10.6043 -10.6043 55000000.0000 -10.6043 -10.6043 PRESSURE: 989 -10.1033 0.861947 0.47595 0.861947 -18.1716 -0.182615 0.47595 -0.182615 -3.39613 GPRESSURE: 989 -10.1033 0.861947 0.47595 0.861947 -18.1716 -0.182615 0.47595 -0.182615 -3.39613 ENERGY: 989 1900.5106 472.4627 0.0000 0.0000 -37553.5630 -32641.5421 0.0000 0.0000 0.0000 -67822.1318 0.0000 -67822.1318 -67822.1318 0.0000 -10.5570 -10.5570 55000000.0000 -10.5570 -10.5570 PRESSURE: 990 -9.66211 0.672566 0.592821 0.672566 -17.8501 -0.0482802 0.592821 -0.0482802 -2.85958 GPRESSURE: 990 -9.66211 0.672566 0.592821 0.672566 -17.8501 -0.0482802 0.592821 -0.0482802 -2.85958 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990 1897.7509 472.3426 0.0000 0.0000 -37618.3569 -32558.4712 0.0000 0.0000 0.0000 -67806.7346 0.0000 -67806.7346 -67806.7346 0.0000 -10.1239 -10.1239 55000000.0000 -10.1239 -10.1239 BRACKET: 0.0206321 23.3626 -4617.35 -2114 5061.25 PRESSURE: 991 -10.0203 0.825131 0.50632 0.825131 -18.1189 -0.152306 0.50632 -0.152306 -3.27548 GPRESSURE: 991 -10.0203 0.825131 0.50632 0.825131 -18.1189 -0.152306 0.50632 -0.152306 -3.27548 ENERGY: 991 1899.4119 472.1002 0.0000 0.0000 -37573.6914 -32625.2688 0.0000 0.0000 0.0000 -67827.4481 0.0000 -67827.4481 -67827.4481 0.0000 -10.4716 -10.4716 55000000.0000 -10.4716 -10.4716 BRACKET: 0.0137548 20.7135 -2114 -202.485 5061.25 PRESSURE: 992 -9.99658 0.815148 0.513357 0.815148 -18.1023 -0.144725 0.513357 -0.144725 -3.24498 GPRESSURE: 992 -9.99658 0.815148 0.513357 0.815148 -18.1023 -0.144725 0.513357 -0.144725 -3.24498 ENERGY: 992 1899.2093 472.0646 0.0000 0.0000 -37577.9591 -32620.7510 0.0000 0.0000 0.0000 -67827.4362 0.0000 -67827.4362 -67827.4362 0.0000 -10.4480 -10.4480 55000000.0000 -10.4480 -10.4480 BRACKET: 0.00542227 5.31633 -2114 -202.485 230.671 PRESSURE: 993 -10.0095 0.820544 0.509572 0.820544 -18.1114 -0.148795 0.509572 -0.148795 -3.26139 GPRESSURE: 993 -10.0095 0.820544 0.509572 0.820544 -18.1114 -0.148795 0.509572 -0.148795 -3.26139 ENERGY: 993 1899.3156 472.0818 0.0000 0.0000 -37575.6930 -32623.1969 0.0000 0.0000 0.0000 -67827.4924 0.0000 -67827.4924 -67827.4924 0.0000 -10.4607 -10.4607 55000000.0000 -10.4607 -10.4607 BRACKET: 0.000925832 0.0562106 -202.485 -0.710433 230.671 PRESSURE: 994 -10.0082 0.820016 0.509941 0.820016 -18.1105 -0.148392 0.509941 -0.148392 -3.25977 GPRESSURE: 994 -10.0082 0.820016 0.509941 0.820016 -18.1105 -0.148392 0.509941 -0.148392 -3.25977 ENERGY: 994 1899.3049 472.0799 0.0000 0.0000 -37575.9191 -32622.9577 0.0000 0.0000 0.0000 -67827.4919 0.0000 -67827.4919 -67827.4919 0.0000 -10.4595 -10.4595 55000000.0000 -10.4595 -10.4595 BRACKET: 0.000484431 0.0443572 -202.485 -0.710433 22.2324 PRESSURE: 995 -10.0093 0.820492 0.509609 0.820492 -18.1113 -0.148755 0.509609 -0.148755 -3.26122 GPRESSURE: 995 -10.0093 0.820492 0.509609 0.820492 -18.1113 -0.148755 0.509609 -0.148755 -3.26122 ENERGY: 995 1899.3146 472.0816 0.0000 0.0000 -37575.7156 -32623.1730 0.0000 0.0000 0.0000 -67827.4924 0.0000 -67827.4924 -67827.4924 0.0000 -10.4606 -10.4606 55000000.0000 -10.4606 -10.4606 BRACKET: 0.000440291 0.0443572 -202.485 -0.710433 1.58189 PRESSURE: 996 -10.0094 0.820528 0.509583 0.820528 -18.1113 -0.148783 0.509583 -0.148783 -3.26134 GPRESSURE: 996 -10.0094 0.820528 0.509583 0.820528 -18.1113 -0.148783 0.509583 -0.148783 -3.26134 ENERGY: 996 1899.3153 472.0818 0.0000 0.0000 -37575.7000 -32623.1895 0.0000 0.0000 0.0000 -67827.4924 0.0000 -67827.4924 -67827.4924 0.0000 -10.4607 -10.4607 55000000.0000 -10.4607 -10.4607 BRACKET: 4.90445e-06 2.67678e-06 -0.710433 -2.36553e-05 1.58189 NEW SEARCH DIRECTION INITIAL STEP: 0.01 GRADIENT TOLERANCE: 0.758622 PRESSURE: 997 -10.073 0.801824 0.505858 0.801824 -18.1734 -0.143453 0.505858 -0.143453 -3.27054 GPRESSURE: 997 -10.073 0.801824 0.505858 0.801824 -18.1734 -0.143453 0.505858 -0.143453 -3.27054 ENERGY: 997 1897.9690 471.2214 0.0000 0.0000 -37586.4954 -32631.4238 0.0000 0.0000 0.0000 -67848.7288 0.0000 -67848.7288 -67848.7288 0.0000 -10.5056 -10.5056 55000000.0000 -10.5056 -10.5056 PRESSURE: 998 -10.095 0.793291 0.507086 0.793291 -18.2189 -0.132108 0.507086 -0.132108 -3.26103 GPRESSURE: 998 -10.095 0.793291 0.507086 0.793291 -18.2189 -0.132108 0.507086 -0.132108 -3.26103 ENERGY: 998 1896.7416 470.5473 0.0000 0.0000 -37597.9340 -32634.7392 0.0000 0.0000 0.0000 -67865.3843 0.0000 -67865.3843 -67865.3843 0.0000 -10.5250 -10.5250 55000000.0000 -10.5250 -10.5250 PRESSURE: 999 -10.0161 0.804511 0.525041 0.804511 -18.2606 -0.0832401 0.525041 -0.0832401 -3.16919 GPRESSURE: 999 -10.0161 0.804511 0.525041 0.804511 -18.2606 -0.0832401 0.525041 -0.0832401 -3.16919 ENERGY: 999 1894.6441 469.7584 0.0000 0.0000 -37622.8445 -32625.6344 0.0000 0.0000 0.0000 -67884.0764 0.0000 -67884.0764 -67884.0764 0.0000 -10.4820 -10.4820 55000000.0000 -10.4820 -10.4820 PRESSURE: 1000 -10.0161 0.804511 0.525041 0.804511 -18.2606 -0.0832401 0.525041 -0.0832401 -3.16919 GPRESSURE: 1000 -10.0161 0.804511 0.525041 0.804511 -18.2606 -0.0832401 0.525041 -0.0832401 -3.16919 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 1894.6441 469.7584 0.0000 0.0000 -37622.8445 -32625.6344 0.0000 0.0000 0.0000 -67884.0764 0.0000 -67884.0764 -67884.0764 0.0000 -10.4820 -10.4820 55000000.0000 -10.4820 -10.4820 REINITIALIZING VELOCITIES AT STEP 1000 TO 310 KELVIN. TCL: Running for 50000000 steps Warning: Not all atoms have unique coordinates. PRESSURE: 1000 -8.47595 0.754662 0.473574 0.754662 -16.7579 -0.129396 0.473574 -0.129396 -1.7325 GPRESSURE: 1000 -8.47595 0.754662 0.473574 0.754662 -16.7579 -0.129396 0.473574 -0.129396 -1.7325 ENERGY: 1000 1894.6441 469.7584 0.0000 0.0000 -37622.8445 -32625.6344 0.0000 0.0000 1768.4329 -66115.6435 324.9054 -66114.2928 -66119.3581 324.9054 -8.9888 -8.9888 55000000.0000 -8.9888 -8.9888 Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Info: Initial time: 1 CPUs 0.0178464 s/step 0.00206556 days/ns 11028 kB memory Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Warning: Not all atoms have unique coordinates. Info: Initial time: 1 CPUs 0.0167449 s/step 0.00193806 days/ns 11028 kB memory Info: Initial time: 1 CPUs 0.0160209 s/step 0.00185427 days/ns 11048 kB memory Info: Benchmark time: 1 CPUs 0.0165522 s/step 0.00191576 days/ns 11048 kB memory Info: Benchmark time: 1 CPUs 0.014791 s/step 0.00171192 days/ns 11048 kB memory Info: Benchmark time: 1 CPUs 0.0143838 s/step 0.0016648 days/ns 11048 kB memory PRESSURE: 2000 -6.87024 -0.76299 0.15435 -0.76299 -10.8874 0.531792 0.15435 0.531792 -0.590169 GPRESSURE: 2000 -6.87024 -0.76299 0.15435 -0.76299 -10.8874 0.531792 0.15435 0.531792 -0.590169 PRESSAVG: 2000 -7.05035 0.221573 0.285596 0.221573 -12.5267 -0.265056 0.285596 -0.265056 -2.26636 GPRESSAVG: 2000 -7.05035 0.221573 0.285596 0.221573 -12.5267 -0.265056 0.285596 -0.265056 -2.26636 ENERGY: 2000 1888.1409 604.4617 0.0000 0.0000 -40696.9913 -32669.3525 0.0000 0.0000 1737.6185 -69136.1228 319.2440 -69128.6733 -69134.6028 311.3666 -6.1160 -6.1160 55000000.0000 -7.2811 -7.2811 PRESSURE: 3000 -4.75964 0.107201 0.568974 0.107201 -11.1349 0.498122 0.568974 0.498122 -1.07756 GPRESSURE: 3000 -4.75964 0.107201 0.568974 0.107201 -11.1349 0.498122 0.568974 0.498122 -1.07756 PRESSAVG: 3000 -5.70666 -0.159815 0.00435106 -0.159815 -10.5234 0.391156 0.00435106 0.391156 -1.27689 GPRESSAVG: 3000 -5.70666 -0.159815 0.00435106 -0.159815 -10.5234 0.391156 0.00435106 0.391156 -1.27689 ENERGY: 3000 1934.9675 652.4503 0.0000 0.0000 -41741.4323 -33008.7083 0.0000 0.0000 1785.9529 -70376.7699 328.1243 -70377.7863 -70351.1256 310.7781 -5.6574 -5.6574 55000000.0000 -5.8357 -5.8357 PRESSURE: 4000 -4.20743 -0.0941813 -0.325966 -0.0941813 -9.74099 0.105144 -0.325966 0.105144 -1.31154 GPRESSURE: 4000 -4.20743 -0.0941813 -0.325966 -0.0941813 -9.74099 0.105144 -0.325966 0.105144 -1.31154 PRESSAVG: 4000 -4.17696 0.0812483 -0.0602609 0.0812483 -8.79369 -0.0680536 -0.0602609 -0.0680536 -0.914622 GPRESSAVG: 4000 -4.17696 0.0812483 -0.0602609 0.0812483 -8.79369 -0.0680536 -0.0602609 -0.0680536 -0.914622 ENERGY: 4000 1920.1449 693.3831 0.0000 0.0000 -42711.3916 -33018.7185 0.0000 0.0000 1633.0781 -71483.5040 300.0373 -71475.8533 -71477.0823 310.5229 -5.0867 -5.0867 55000000.0000 -4.6284 -4.6284 PRESSURE: 5000 -3.46646 -0.242016 0.64328 -0.242016 -9.66456 -0.466861 0.64328 -0.466861 -0.486881 GPRESSURE: 5000 -3.46646 -0.242016 0.64328 -0.242016 -9.66456 -0.466861 0.64328 -0.466861 -0.486881 PRESSAVG: 5000 -3.24519 -0.0996139 0.00477072 -0.0996139 -9.66063 0.0774105 0.00477072 0.0774105 -0.499424 GPRESSAVG: 5000 -3.24519 -0.0996139 0.00477072 -0.0996139 -9.66063 0.0774105 0.00477072 0.0774105 -0.499424 ENERGY: 5000 1974.1373 691.6787 0.0000 0.0000 -43213.9062 -33128.3793 0.0000 0.0000 1682.6268 -71993.8427 309.1407 -71986.1082 -71991.1271 310.3459 -4.5393 -4.5393 55000000.0000 -4.4684 -4.4684 PRESSURE: 6000 -3.5712 0.221066 1.16073 0.221066 -9.9333 -0.609387 1.16073 -0.609387 -1.67223 GPRESSURE: 6000 -3.5712 0.221066 1.16073 0.221066 -9.9333 -0.609387 1.16073 -0.609387 -1.67223 PRESSAVG: 6000 -3.3446 -0.0808664 -0.0472426 -0.0808664 -9.61004 -0.0803437 -0.0472426 -0.0803437 -0.495401 GPRESSAVG: 6000 -3.3446 -0.0808664 -0.0472426 -0.0808664 -9.61004 -0.0803437 -0.0472426 -0.0803437 -0.495401 ENERGY: 6000 2015.5180 668.3554 0.0000 0.0000 -44099.1034 -33225.8327 0.0000 0.0000 1710.1780 -72930.8848 314.2025 -72932.0966 -72899.7637 311.1117 -5.0589 -5.0589 55000000.0000 -4.4833 -4.4833 PRESSURE: 7000 -3.22968 0.172685 1.3274 0.172685 -9.31041 -0.274037 1.3274 -0.274037 -0.603153 GPRESSURE: 7000 -3.22968 0.172685 1.3274 0.172685 -9.31041 -0.274037 1.3274 -0.274037 -0.603153 PRESSAVG: 7000 -3.21105 -0.0298552 0.456827 -0.0298552 -9.14718 0.0466721 0.456827 0.0466721 -0.65717 GPRESSAVG: 7000 -3.21105 -0.0298552 0.456827 -0.0298552 -9.14718 0.0466721 0.456827 0.0466721 -0.65717 ENERGY: 7000 1966.7305 693.7129 0.0000 0.0000 -44846.1173 -33035.7477 0.0000 0.0000 1723.4015 -73498.0202 316.6320 -73502.1041 -73462.9567 310.5853 -4.3811 -4.3811 55000000.0000 -4.3385 -4.3385 PRESSURE: 8000 -3.1949 -0.744514 -0.355447 -0.744514 -8.99856 -0.109889 -0.355447 -0.109889 -0.546301 GPRESSURE: 8000 -3.1949 -0.744514 -0.355447 -0.744514 -8.99856 -0.109889 -0.355447 -0.109889 -0.546301 PRESSAVG: 8000 -3.1977 -0.294002 -0.0529918 -0.294002 -8.72455 0.146263 -0.0529918 0.146263 -0.972837 GPRESSAVG: 8000 -3.1977 -0.294002 -0.0529918 -0.294002 -8.72455 0.146263 -0.0529918 0.146263 -0.972837 ENERGY: 8000 1998.2625 663.6925 0.0000 0.0000 -44958.9302 -33205.1659 0.0000 0.0000 1692.5211 -73809.6200 310.9585 -73806.9228 -73792.7905 310.3126 -4.2466 -4.2466 55000000.0000 -4.2984 -4.2984 PRESSURE: 9000 -3.41583 0.0393225 -0.669879 0.0393225 -7.71994 0.730484 -0.669879 0.730484 -1.14552 GPRESSURE: 9000 -3.41583 0.0393225 -0.669879 0.0393225 -7.71994 0.730484 -0.669879 0.730484 -1.14552 PRESSAVG: 9000 -3.8134 -0.677811 -0.0850627 -0.677811 -8.47373 -0.0241741 -0.0850627 -0.0241741 -0.534104 GPRESSAVG: 9000 -3.8134 -0.677811 -0.0850627 -0.677811 -8.47373 -0.0241741 -0.0850627 -0.0241741 -0.534104 ENERGY: 9000 2025.6719 672.5978 0.0000 0.0000 -45609.2594 -33199.6874 0.0000 0.0000 1690.3480 -74420.3292 310.5593 -74414.5702 -74411.5065 310.5668 -4.0938 -4.0938 55000000.0000 -4.2737 -4.2737 PRESSURE: 10000 -1.49572 -0.456259 -0.735775 -0.456259 -7.94394 1.11089 -0.735775 1.11089 -0.0831311 GPRESSURE: 10000 -1.49572 -0.456259 -0.735775 -0.456259 -7.94394 1.11089 -0.735775 1.11089 -0.0831311 PRESSAVG: 10000 -2.94533 -0.726069 -0.0575779 -0.726069 -8.0708 0.287307 -0.0575779 0.287307 -0.215057 GPRESSAVG: 10000 -2.94533 -0.726069 -0.0575779 -0.726069 -8.0708 0.287307 -0.0575779 0.287307 -0.215057 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 2140.3480 665.4896 0.0000 0.0000 -46039.4500 -33264.3035 0.0000 0.0000 1751.9599 -74745.9560 321.8789 -74741.6720 -74733.5259 309.7173 -3.1743 -3.1743 55000000.0000 -3.7437 -3.7437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 -0.812761 -0.646196 0.264403 -0.646196 -8.29495 -0.176501 0.264403 -0.176501 -0.237596 GPRESSURE: 11000 -0.812761 -0.646196 0.264403 -0.646196 -8.29495 -0.176501 0.264403 -0.176501 -0.237596 PRESSAVG: 11000 -1.81123 -0.430467 0.013494 -0.430467 -8.13043 0.206586 0.013494 0.206586 -0.139682 GPRESSAVG: 11000 -1.81123 -0.430467 0.013494 -0.430467 -8.13043 0.206586 0.013494 0.206586 -0.139682 ENERGY: 11000 2170.9331 695.6396 0.0000 0.0000 -46293.0930 -33268.3996 0.0000 0.0000 1688.0020 -75006.9179 310.1282 -75003.0422 -74990.6297 310.4725 -3.1151 -3.1151 55000000.0000 -3.3604 -3.3604 PRESSURE: 12000 0.436484 0.664725 0.156863 0.664725 -8.22736 0.374902 0.156863 0.374902 0.220895 GPRESSURE: 12000 0.436484 0.664725 0.156863 0.664725 -8.22736 0.374902 0.156863 0.374902 0.220895 PRESSAVG: 12000 -1.24361 -0.230753 0.00869277 -0.230753 -8.40115 0.246416 0.00869277 0.246416 -0.0462511 GPRESSAVG: 12000 -1.24361 -0.230753 0.00869277 -0.230753 -8.40115 0.246416 0.00869277 0.246416 -0.0462511 ENERGY: 12000 2163.2631 698.7618 0.0000 0.0000 -46924.5203 -33206.8778 0.0000 0.0000 1645.9530 -75623.4201 302.4028 -75611.8852 -75629.4676 310.8317 -2.5233 -2.5233 55000000.0000 -3.2303 -3.2303 PRESSURE: 13000 -3.08361 0.3892 -0.430735 0.3892 -8.02142 0.152351 -0.430735 0.152351 0.337472 GPRESSURE: 13000 -3.08361 0.3892 -0.430735 0.3892 -8.02142 0.152351 -0.430735 0.152351 0.337472 PRESSAVG: 13000 -2.05317 -0.0590706 -0.0767773 -0.0590706 -7.97778 0.221091 -0.0767773 0.221091 0.26884 GPRESSAVG: 13000 -2.05317 -0.0590706 -0.0767773 -0.0590706 -7.97778 0.221091 -0.0767773 0.221091 0.26884 ENERGY: 13000 2226.4120 714.7143 0.0000 0.0000 -47310.0487 -33370.1298 0.0000 0.0000 1698.9970 -76040.0552 312.1483 -76036.5587 -76024.0159 309.5093 -3.5892 -3.5892 55000000.0000 -3.2540 -3.2540 PRESSURE: 14000 -2.79424 -0.189986 -1.10587 -0.189986 -8.96557 -0.496131 -1.10587 -0.496131 -0.324707 GPRESSURE: 14000 -2.79424 -0.189986 -1.10587 -0.189986 -8.96557 -0.496131 -1.10587 -0.496131 -0.324707 PRESSAVG: 14000 -2.47961 -0.145228 -0.263663 -0.145228 -7.82401 -0.124365 -0.263663 -0.124365 0.0313996 GPRESSAVG: 14000 -2.47961 -0.145228 -0.263663 -0.145228 -7.82401 -0.124365 -0.263663 -0.124365 0.0313996 ENERGY: 14000 2184.3549 734.6105 0.0000 0.0000 -47799.0838 -33269.2266 0.0000 0.0000 1740.5273 -76408.8178 319.7785 -76400.0016 -76410.1552 309.8683 -4.0282 -4.0282 55000000.0000 -3.4241 -3.4241 PRESSURE: 15000 -1.23605 0.0824936 -0.290371 0.0824936 -7.21973 0.758015 -0.290371 0.758015 0.185748 GPRESSURE: 15000 -1.23605 0.0824936 -0.290371 0.0824936 -7.21973 0.758015 -0.290371 0.758015 0.185748 PRESSAVG: 15000 -2.2937 0.159914 -0.148671 0.159914 -7.71697 0.221895 -0.148671 0.221895 0.394481 GPRESSAVG: 15000 -2.2937 0.159914 -0.148671 0.159914 -7.71697 0.221895 -0.148671 0.221895 0.394481 ENERGY: 15000 2154.9397 750.8971 0.0000 0.0000 -47914.0715 -33155.2707 0.0000 0.0000 1740.6286 -76422.8768 319.7971 -76419.6627 -76409.4206 310.7053 -2.7567 -2.7567 55000000.0000 -3.2054 -3.2054 PRESSURE: 16000 -4.25253 1.77793 -0.0857381 1.77793 -8.03388 0.410496 -0.0857381 0.410496 0.492831 GPRESSURE: 16000 -4.25253 1.77793 -0.0857381 1.77793 -8.03388 0.410496 -0.0857381 0.410496 0.492831 PRESSAVG: 16000 -3.11111 0.388222 -0.202891 0.388222 -7.60852 -0.00991475 -0.202891 -0.00991475 0.12895 GPRESSAVG: 16000 -3.11111 0.388222 -0.202891 0.388222 -7.60852 -0.00991475 -0.202891 -0.00991475 0.12895 ENERGY: 16000 2132.4713 725.4985 0.0000 0.0000 -47809.3275 -33337.0715 0.0000 0.0000 1722.0830 -76566.3463 316.3898 -76562.5827 -76549.6607 309.9196 -3.9312 -3.9312 55000000.0000 -3.5302 -3.5302 PRESSURE: 17000 -1.7879 0.286853 0.241133 0.286853 -7.02075 -0.398496 0.241133 -0.398496 0.781152 GPRESSURE: 17000 -1.7879 0.286853 0.241133 0.286853 -7.02075 -0.398496 0.241133 -0.398496 0.781152 PRESSAVG: 17000 -2.24928 0.602504 -0.0210592 0.602504 -7.46289 -0.0217387 -0.0210592 -0.0217387 0.0838308 GPRESSAVG: 17000 -2.24928 0.602504 -0.0210592 0.602504 -7.46289 -0.0217387 -0.0210592 -0.0217387 0.0838308 ENERGY: 17000 2107.8060 748.6888 0.0000 0.0000 -47844.3696 -33311.9746 0.0000 0.0000 1685.3852 -76614.4642 309.6475 -76606.3510 -76613.8884 310.3530 -2.6758 -2.6758 55000000.0000 -3.2094 -3.2094 PRESSURE: 18000 -2.63209 1.05797 0.431568 1.05797 -7.66334 -1.60371 0.431568 -1.60371 -0.449545 GPRESSURE: 18000 -2.63209 1.05797 0.431568 1.05797 -7.66334 -1.60371 0.431568 -1.60371 -0.449545 PRESSAVG: 18000 -2.46576 0.43128 -0.176913 0.43128 -7.60477 -0.3827 -0.176913 -0.3827 -0.202443 GPRESSAVG: 18000 -2.46576 0.43128 -0.176913 0.43128 -7.60477 -0.3827 -0.176913 -0.3827 -0.202443 ENERGY: 18000 2140.2918 716.6700 0.0000 0.0000 -48389.3776 -33262.1504 0.0000 0.0000 1726.7232 -77067.8430 317.2423 -77067.1490 -77044.4100 310.1653 -3.5817 -3.5817 55000000.0000 -3.4243 -3.4243 PRESSURE: 19000 -0.882011 0.590167 -0.568322 0.590167 -6.18817 -0.215242 -0.568322 -0.215242 0.980734 GPRESSURE: 19000 -0.882011 0.590167 -0.568322 0.590167 -6.18817 -0.215242 -0.568322 -0.215242 0.980734 PRESSAVG: 19000 -2.29065 0.521756 -0.0694937 0.521756 -6.97125 -0.271775 -0.0694937 -0.271775 -0.0432672 GPRESSAVG: 19000 -2.29065 0.521756 -0.0694937 0.521756 -6.97125 -0.271775 -0.0694937 -0.271775 -0.0432672 ENERGY: 19000 2097.0898 733.7616 0.0000 0.0000 -48570.2985 -33252.7490 0.0000 0.0000 1643.1012 -77349.0948 301.8788 -77337.1891 -77356.3257 310.0351 -2.0298 -2.0298 55000000.0000 -3.1017 -3.1017 PRESSURE: 20000 -3.76594 -0.33251 -1.17266 -0.33251 -7.91576 -0.853126 -1.17266 -0.853126 -1.45106 GPRESSURE: 20000 -3.76594 -0.33251 -1.17266 -0.33251 -7.91576 -0.853126 -1.17266 -0.853126 -1.45106 PRESSAVG: 20000 -1.32846 0.39791 -0.4402 0.39791 -7.01844 0.0120685 -0.4402 0.0120685 -0.194097 GPRESSAVG: 20000 -1.32846 0.39791 -0.4402 0.39791 -7.01844 0.0120685 -0.4402 0.0120685 -0.194097 TIMING: 20000 CPU: 258.401, 0.0115753/step Wall: 262.662, 0.0116698/step, 162.019 hours remaining, 11480 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 2123.4779 733.4296 0.0000 0.0000 -48686.6554 -33459.0934 0.0000 0.0000 1625.7958 -77663.0455 298.6994 -77642.7209 -77694.3800 309.8679 -4.3776 -4.3776 55000000.0000 -2.8470 -2.8470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 21000 -2.39127 0.880507 -0.130095 0.880507 -8.30853 0.364808 -0.130095 0.364808 0.163892 GPRESSURE: 21000 -2.39127 0.880507 -0.130095 0.880507 -8.30853 0.364808 -0.130095 0.364808 0.163892 PRESSAVG: 21000 -1.93922 0.338408 -0.360657 0.338408 -7.1894 -0.510014 -0.360657 -0.510014 -0.0641292 GPRESSAVG: 21000 -1.93922 0.338408 -0.360657 0.338408 -7.1894 -0.510014 -0.360657 -0.510014 -0.0641292 ENERGY: 21000 2178.0271 750.1772 0.0000 0.0000 -48894.9240 -33412.3966 0.0000 0.0000 1644.8008 -77734.3155 302.1911 -77724.9969 -77732.1087 310.1132 -3.5120 -3.5120 55000000.0000 -3.0643 -3.0643 PRESSURE: 22000 -2.07827 1.68697 -0.431092 1.68697 -7.65768 0.863338 -0.431092 0.863338 -0.918872 GPRESSURE: 22000 -2.07827 1.68697 -0.431092 1.68697 -7.65768 0.863338 -0.431092 0.863338 -0.918872 PRESSAVG: 22000 -2.23631 0.629663 0.0263031 0.629663 -8.22693 -0.311056 0.0263031 -0.311056 -0.0315646 GPRESSAVG: 22000 -2.23631 0.629663 0.0263031 0.629663 -8.22693 -0.311056 0.0263031 -0.311056 -0.0315646 ENERGY: 22000 2163.8331 738.0944 0.0000 0.0000 -49032.9864 -33377.7881 0.0000 0.0000 1668.6069 -77840.2400 306.5649 -77834.5641 -77830.0560 309.4642 -3.5516 -3.5516 55000000.0000 -3.4983 -3.4983 PRESSURE: 23000 -2.13275 1.68461 -0.116954 1.68461 -8.01723 -0.0791662 -0.116954 -0.0791662 -0.00907582 GPRESSURE: 23000 -2.13275 1.68461 -0.116954 1.68461 -8.01723 -0.0791662 -0.116954 -0.0791662 -0.00907582 PRESSAVG: 23000 -2.44674 1.09066 -0.112084 1.09066 -7.98969 -0.106396 -0.112084 -0.106396 0.0358868 GPRESSAVG: 23000 -2.44674 1.09066 -0.112084 1.09066 -7.98969 -0.106396 -0.112084 -0.106396 0.0358868 ENERGY: 23000 2065.2227 746.5496 0.0000 0.0000 -49329.8438 -33334.8015 0.0000 0.0000 1689.2576 -78163.6154 310.3589 -78158.4068 -78154.2561 310.6834 -3.3864 -3.3864 55000000.0000 -3.4668 -3.4668 PRESSURE: 24000 -2.35574 0.0369726 0.813576 0.0369726 -7.3263 0.787657 0.813576 0.787657 0.493811 GPRESSURE: 24000 -2.35574 0.0369726 0.813576 0.0369726 -7.3263 0.787657 0.813576 0.787657 0.493811 PRESSAVG: 24000 -2.76574 0.417554 0.0950907 0.417554 -8.00214 0.148421 0.0950907 0.148421 -0.254448 GPRESSAVG: 24000 -2.76574 0.417554 0.0950907 0.417554 -8.00214 0.148421 0.0950907 0.148421 -0.254448 ENERGY: 24000 2163.9466 737.0295 0.0000 0.0000 -49575.5396 -33416.4004 0.0000 0.0000 1732.9543 -78358.0095 318.3871 -78350.2905 -78355.2952 309.6961 -3.0627 -3.0627 55000000.0000 -3.6741 -3.6741 PRESSURE: 25000 -1.45709 -0.297377 -0.672157 -0.297377 -7.07966 0.00938344 -0.672157 0.00938344 1.85963 GPRESSURE: 25000 -1.45709 -0.297377 -0.672157 -0.297377 -7.07966 0.00938344 -0.672157 0.00938344 1.85963 PRESSAVG: 25000 -2.37025 0.0247576 -0.03493 0.0247576 -7.84823 0.0599832 -0.03493 0.0599832 -0.103986 GPRESSAVG: 25000 -2.37025 0.0247576 -0.03493 0.0247576 -7.84823 0.0599832 -0.03493 0.0599832 -0.103986 ENERGY: 25000 2151.3527 721.1489 0.0000 0.0000 -49529.8428 -33458.1253 0.0000 0.0000 1680.1470 -78435.3196 308.6851 -78429.6458 -78424.4976 309.6109 -2.2257 -2.2257 55000000.0000 -3.4408 -3.4408 PRESSURE: 26000 -3.28981 0.243868 -0.905469 0.243868 -7.61222 -0.769001 -0.905469 -0.769001 -0.578602 GPRESSURE: 26000 -3.28981 0.243868 -0.905469 0.243868 -7.61222 -0.769001 -0.905469 -0.769001 -0.578602 PRESSAVG: 26000 -2.01452 0.140703 0.215323 0.140703 -8.32894 0.0768117 0.215323 0.0768117 -0.222996 GPRESSAVG: 26000 -2.01452 0.140703 0.215323 0.140703 -8.32894 0.0768117 0.215323 0.0768117 -0.222996 ENERGY: 26000 2129.7198 742.4853 0.0000 0.0000 -49518.9268 -33475.4763 0.0000 0.0000 1728.9226 -78393.2754 317.6464 -78390.1432 -78378.0158 309.7688 -3.8269 -3.8269 55000000.0000 -3.5222 -3.5222 PRESSURE: 27000 -0.365558 -0.0185615 -0.330503 -0.0185615 -7.25404 0.401835 -0.330503 0.401835 -0.362807 GPRESSURE: 27000 -0.365558 -0.0185615 -0.330503 -0.0185615 -7.25404 0.401835 -0.330503 0.401835 -0.362807 PRESSAVG: 27000 -1.60042 0.420999 0.0357619 0.420999 -8.00602 0.0856359 0.0357619 0.0856359 -0.271632 GPRESSAVG: 27000 -1.60042 0.420999 0.0357619 0.420999 -8.00602 0.0856359 0.0357619 0.0856359 -0.271632 ENERGY: 27000 2235.1872 725.4736 0.0000 0.0000 -49669.1749 -33412.3291 0.0000 0.0000 1741.7852 -78379.0579 320.0096 -78379.0883 -78354.3779 310.1767 -2.6608 -2.6608 55000000.0000 -3.2927 -3.2927 PRESSURE: 28000 -1.16896 0.633455 -0.0907413 0.633455 -7.43359 -0.0588916 -0.0907413 -0.0588916 0.0848472 GPRESSURE: 28000 -1.16896 0.633455 -0.0907413 0.633455 -7.43359 -0.0588916 -0.0907413 -0.0588916 0.0848472 PRESSAVG: 28000 -1.567 0.269516 -0.128969 0.269516 -7.60606 0.312719 -0.128969 0.312719 -0.00118122 GPRESSAVG: 28000 -1.567 0.269516 -0.128969 0.269516 -7.60606 0.312719 -0.128969 0.312719 -0.00118122 ENERGY: 28000 2247.6449 748.7500 0.0000 0.0000 -49706.3350 -33481.8799 0.0000 0.0000 1738.4329 -78453.3871 319.3937 -78454.6436 -78425.6487 310.1019 -2.8392 -2.8392 55000000.0000 -3.0581 -3.0581 PRESSURE: 29000 -2.43149 -0.284998 -0.346584 -0.284998 -7.96026 0.124693 -0.346584 0.124693 -0.170461 GPRESSURE: 29000 -2.43149 -0.284998 -0.346584 -0.284998 -7.96026 0.124693 -0.346584 0.124693 -0.170461 PRESSAVG: 29000 -0.869931 0.352243 -0.00456002 0.352243 -7.64495 0.30679 -0.00456002 0.30679 0.176292 GPRESSAVG: 29000 -0.869931 0.352243 -0.00456002 0.352243 -7.64495 0.30679 -0.00456002 0.30679 0.176292 ENERGY: 29000 2264.5697 751.6910 0.0000 0.0000 -49797.6442 -33573.7509 0.0000 0.0000 1710.0465 -78645.0879 314.1784 -78638.7134 -78637.7451 309.7316 -3.5207 -3.5207 55000000.0000 -2.7795 -2.7795 PRESSURE: 30000 0.580547 0.154194 0.0150706 0.154194 -8.11768 -0.051491 0.0150706 -0.051491 2.33662 GPRESSURE: 30000 0.580547 0.154194 0.0150706 0.154194 -8.11768 -0.051491 0.0150706 -0.051491 2.33662 PRESSAVG: 30000 -0.998592 -0.0104592 -0.380503 -0.0104592 -8.23579 0.333932 -0.380503 0.333932 0.290251 GPRESSAVG: 30000 -0.998592 -0.0104592 -0.380503 -0.0104592 -8.23579 0.333932 -0.380503 0.333932 0.290251 TIMING: 30000 CPU: 375.36, 0.0116959/step Wall: 380.934, 0.0118272/step, 164.171 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 2252.3405 762.6490 0.0000 0.0000 -50046.7361 -33466.3820 0.0000 0.0000 1702.5633 -78795.5654 312.8035 -78785.2345 -78798.9839 310.3079 -1.7335 -1.7335 55000000.0000 -2.9814 -2.9814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -2.01804 0.0100375 0.454098 0.0100375 -7.84783 0.275373 0.454098 0.275373 -0.470229 GPRESSURE: 31000 -2.01804 0.0100375 0.454098 0.0100375 -7.84783 0.275373 0.454098 0.275373 -0.470229 PRESSAVG: 31000 -1.17477 -0.0910808 -0.0288171 -0.0910808 -8.46818 0.0932607 -0.0288171 0.0932607 -0.107086 GPRESSAVG: 31000 -1.17477 -0.0910808 -0.0288171 -0.0910808 -8.46818 0.0932607 -0.0288171 0.0932607 -0.107086 ENERGY: 31000 2245.4996 763.3857 0.0000 0.0000 -49930.5083 -33514.4941 0.0000 0.0000 1714.3835 -78721.7336 314.9752 -78713.5158 -78721.1712 310.2191 -3.4454 -3.4454 55000000.0000 -3.2500 -3.2500 PRESSURE: 32000 0.513979 0.881717 0.156051 0.881717 -7.38161 -0.260624 0.156051 -0.260624 1.75234 GPRESSURE: 32000 0.513979 0.881717 0.156051 0.881717 -7.38161 -0.260624 0.156051 -0.260624 1.75234 PRESSAVG: 32000 -1.81336 0.0166708 0.0487008 0.0166708 -8.13423 -0.17996 0.0487008 -0.17996 -0.381183 GPRESSAVG: 32000 -1.81336 0.0166708 0.0487008 0.0166708 -8.13423 -0.17996 0.0487008 -0.17996 -0.381183 ENERGY: 32000 2276.9262 745.0574 0.0000 0.0000 -50061.8132 -33439.5994 0.0000 0.0000 1698.8835 -78780.5456 312.1275 -78775.0638 -78771.3664 309.8135 -1.7051 -1.7051 55000000.0000 -3.4429 -3.4429 PRESSURE: 33000 -2.40074 -0.192014 0.147241 -0.192014 -9.93074 0.65719 0.147241 0.65719 1.14896 GPRESSURE: 33000 -2.40074 -0.192014 0.147241 -0.192014 -9.93074 0.65719 0.147241 0.65719 1.14896 PRESSAVG: 33000 -1.3395 0.223775 0.0763682 0.223775 -8.18349 -0.0482254 0.0763682 -0.0482254 0.211767 GPRESSAVG: 33000 -1.3395 0.223775 0.0763682 0.223775 -8.18349 -0.0482254 0.0763682 -0.0482254 0.211767 ENERGY: 33000 2253.5107 786.8767 0.0000 0.0000 -49959.5045 -33530.4803 0.0000 0.0000 1657.5035 -78792.0939 304.5249 -78785.5525 -78786.0490 309.6706 -3.7275 -3.7275 55000000.0000 -3.1037 -3.1037 PRESSURE: 34000 -1.93518 0.542072 -0.167408 0.542072 -7.172 -1.03469 -0.167408 -1.03469 0.981505 GPRESSURE: 34000 -1.93518 0.542072 -0.167408 0.542072 -7.172 -1.03469 -0.167408 -1.03469 0.981505 PRESSAVG: 34000 -1.97977 0.299897 0.201522 0.299897 -8.40858 -0.110615 0.201522 -0.110615 0.134861 GPRESSAVG: 34000 -1.97977 0.299897 0.201522 0.299897 -8.40858 -0.110615 0.201522 -0.110615 0.134861 ENERGY: 34000 2202.0079 764.2473 0.0000 0.0000 -50115.4479 -33533.0170 0.0000 0.0000 1675.3344 -79006.8753 307.8009 -78992.5673 -79019.2764 310.6763 -2.7086 -2.7086 55000000.0000 -3.4178 -3.4178 PRESSURE: 35000 0.653845 -0.0412763 0.366899 -0.0412763 -6.37071 0.521427 0.366899 0.521427 1.07193 GPRESSURE: 35000 0.653845 -0.0412763 0.366899 -0.0412763 -6.37071 0.521427 0.366899 0.521427 1.07193 PRESSAVG: 35000 -0.774288 0.296824 -0.189602 0.296824 -7.36415 -0.102986 -0.189602 -0.102986 0.00262448 GPRESSAVG: 35000 -0.774288 0.296824 -0.189602 0.296824 -7.36415 -0.102986 -0.189602 -0.102986 0.00262448 ENERGY: 35000 2290.0124 758.6945 0.0000 0.0000 -50653.6120 -33389.1439 0.0000 0.0000 1720.4844 -79273.5647 316.0961 -79265.1520 -79271.4019 309.5489 -1.5483 -1.5483 55000000.0000 -2.7119 -2.7119 PRESSURE: 36000 -1.86475 -0.53913 0.20312 -0.53913 -7.15461 -0.884214 0.20312 -0.884214 1.97643 GPRESSURE: 36000 -1.86475 -0.53913 0.20312 -0.53913 -7.15461 -0.884214 0.20312 -0.884214 1.97643 PRESSAVG: 36000 -0.886172 -0.0471886 0.00848591 -0.0471886 -7.33763 -0.0800982 0.00848591 -0.0800982 0.185046 GPRESSAVG: 36000 -0.886172 -0.0471886 0.00848591 -0.0471886 -7.33763 -0.0800982 0.00848591 -0.0800982 0.185046 ENERGY: 36000 2282.8186 764.1532 0.0000 0.0000 -50526.3040 -33550.9252 0.0000 0.0000 1724.6176 -79305.6399 316.8554 -79307.8173 -79275.4664 310.3043 -2.3476 -2.3476 55000000.0000 -2.6796 -2.6796 PRESSURE: 37000 -0.596488 0.0483951 1.01256 0.0483951 -7.1817 -0.0289809 1.01256 -0.0289809 0.986348 GPRESSURE: 37000 -0.596488 0.0483951 1.01256 0.0483951 -7.1817 -0.0289809 1.01256 -0.0289809 0.986348 PRESSAVG: 37000 -1.84563 -0.042902 -0.134105 -0.042902 -8.18307 -0.265731 -0.134105 -0.265731 -0.0615319 GPRESSAVG: 37000 -1.84563 -0.042902 -0.134105 -0.042902 -8.18307 -0.265731 -0.134105 -0.265731 -0.0615319 ENERGY: 37000 2190.1499 765.5324 0.0000 0.0000 -50516.7656 -33534.8628 0.0000 0.0000 1652.7145 -79443.2316 303.6450 -79434.8595 -79439.1768 309.3807 -2.2639 -2.2639 55000000.0000 -3.3634 -3.3634 PRESSURE: 38000 -2.23811 0.218109 0.89448 0.218109 -9.24892 -0.112907 0.89448 -0.112907 -0.0797614 GPRESSURE: 38000 -2.23811 0.218109 0.89448 0.218109 -9.24892 -0.112907 0.89448 -0.112907 -0.0797614 PRESSAVG: 38000 -1.39182 0.063365 0.00293508 0.063365 -8.39553 0.00807979 0.00293508 0.00807979 0.214072 GPRESSAVG: 38000 -1.39182 0.063365 0.00293508 0.063365 -8.39553 0.00807979 0.00293508 0.00807979 0.214072 ENERGY: 38000 2252.7321 795.7443 0.0000 0.0000 -50978.7036 -33521.2381 0.0000 0.0000 1658.7399 -79792.7255 304.7520 -79783.6238 -79792.9959 310.0734 -3.8556 -3.8556 55000000.0000 -3.1911 -3.1911 PRESSURE: 39000 -2.63107 -0.515249 0.61673 -0.515249 -8.8253 0.366085 0.61673 0.366085 0.0054194 GPRESSURE: 39000 -2.63107 -0.515249 0.61673 -0.515249 -8.8253 0.366085 0.61673 0.366085 0.0054194 PRESSAVG: 39000 -1.81518 -0.210894 0.134308 -0.210894 -8.84688 -0.186173 0.134308 -0.186173 -0.102198 GPRESSAVG: 39000 -1.81518 -0.210894 0.134308 -0.210894 -8.84688 -0.186173 0.134308 -0.186173 -0.102198 ENERGY: 39000 2261.4286 780.7628 0.0000 0.0000 -51246.8910 -33494.0016 0.0000 0.0000 1682.4164 -80016.2848 309.1020 -80012.9156 -79999.2601 310.0449 -3.8170 -3.8170 55000000.0000 -3.5881 -3.5881 PRESSURE: 40000 -1.74623 -0.481516 -0.747735 -0.481516 -8.27366 -0.383246 -0.747735 -0.383246 0.51989 GPRESSURE: 40000 -1.74623 -0.481516 -0.747735 -0.481516 -8.27366 -0.383246 -0.747735 -0.383246 0.51989 PRESSAVG: 40000 -1.89552 -0.244022 -0.0672713 -0.244022 -8.82526 -0.151434 -0.0672713 -0.151434 0.382346 GPRESSAVG: 40000 -1.89552 -0.244022 -0.0672713 -0.244022 -8.82526 -0.151434 -0.0672713 -0.151434 0.382346 TIMING: 40000 CPU: 492.833, 0.0117473/step Wall: 499.375, 0.0118441/step, 164.373 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 2259.4847 777.1298 0.0000 0.0000 -51374.7135 -33429.5122 0.0000 0.0000 1679.2226 -80088.3885 308.5153 -80086.0650 -80068.2284 309.6639 -3.1667 -3.1667 55000000.0000 -3.4461 -3.4461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41000 -2.39688 -0.7298 0.527727 -0.7298 -8.89074 0.703406 0.527727 0.703406 -0.425122 GPRESSURE: 41000 -2.39688 -0.7298 0.527727 -0.7298 -8.89074 0.703406 0.527727 0.703406 -0.425122 PRESSAVG: 41000 -1.09447 0.025424 -0.126334 0.025424 -8.35318 -0.20447 -0.126334 -0.20447 0.182531 GPRESSAVG: 41000 -1.09447 0.025424 -0.126334 0.025424 -8.35318 -0.20447 -0.126334 -0.20447 0.182531 ENERGY: 41000 2199.7698 773.7589 0.0000 0.0000 -51231.2541 -33514.5722 0.0000 0.0000 1729.9054 -80042.3922 317.8269 -80038.9014 -80025.4224 310.1847 -3.9042 -3.9042 55000000.0000 -3.0884 -3.0884 PRESSURE: 42000 -2.68863 -0.143562 0.674351 -0.143562 -9.58594 -0.166205 0.674351 -0.166205 -0.0892293 GPRESSURE: 42000 -2.68863 -0.143562 0.674351 -0.143562 -9.58594 -0.166205 0.674351 -0.166205 -0.0892293 PRESSAVG: 42000 -1.25296 -0.133649 0.230925 -0.133649 -8.49365 -0.104948 0.230925 -0.104948 0.425569 GPRESSAVG: 42000 -1.25296 -0.133649 0.230925 -0.133649 -8.49365 -0.104948 0.230925 -0.104948 0.425569 ENERGY: 42000 2315.9054 795.5659 0.0000 0.0000 -51554.7487 -33671.2300 0.0000 0.0000 1684.3838 -80430.1235 309.4635 -80422.3199 -80424.8492 310.3766 -4.1213 -4.1213 55000000.0000 -3.1070 -3.1070 PRESSURE: 43000 0.0952247 -0.401799 -0.984481 -0.401799 -8.97852 -0.0357454 -0.984481 -0.0357454 0.526717 GPRESSURE: 43000 0.0952247 -0.401799 -0.984481 -0.401799 -8.97852 -0.0357454 -0.984481 -0.0357454 0.526717 PRESSAVG: 43000 -0.785653 -0.103531 0.224837 -0.103531 -8.41515 -0.221577 0.224837 -0.221577 0.159629 GPRESSAVG: 43000 -0.785653 -0.103531 0.224837 -0.103531 -8.41515 -0.221577 0.224837 -0.221577 0.159629 ENERGY: 43000 2277.8048 758.2056 0.0000 0.0000 -51728.9586 -33504.2558 0.0000 0.0000 1699.9095 -80497.2946 312.3159 -80491.9853 -80484.6267 309.7698 -2.7855 -2.7855 55000000.0000 -3.0137 -3.0137 PRESSURE: 44000 -0.785142 -0.388591 0.0863675 -0.388591 -7.85771 -0.349999 0.0863675 -0.349999 0.0854838 GPRESSURE: 44000 -0.785142 -0.388591 0.0863675 -0.388591 -7.85771 -0.349999 0.0863675 -0.349999 0.0854838 PRESSAVG: 44000 -0.478629 -0.0180364 0.266982 -0.0180364 -7.9262 -0.0130475 0.266982 -0.0130475 0.135584 GPRESSAVG: 44000 -0.478629 -0.0180364 0.266982 -0.0180364 -7.9262 -0.0130475 0.266982 -0.0130475 0.135584 ENERGY: 44000 2319.2518 721.7677 0.0000 0.0000 -51711.3656 -33587.3015 0.0000 0.0000 1728.5979 -80529.0497 317.5867 -80524.4601 -80515.3923 310.4912 -2.8525 -2.8525 55000000.0000 -2.7564 -2.7564 PRESSURE: 45000 -2.98592 -0.48407 0.32847 -0.48407 -8.62427 0.294155 0.32847 0.294155 0.0469847 GPRESSURE: 45000 -2.98592 -0.48407 0.32847 -0.48407 -8.62427 0.294155 0.32847 0.294155 0.0469847 PRESSAVG: 45000 -1.33247 0.11973 0.178112 0.11973 -8.15081 0.194517 0.178112 0.194517 -0.0362209 GPRESSAVG: 45000 -1.33247 0.11973 0.178112 0.11973 -8.15081 0.194517 0.178112 0.194517 -0.0362209 ENERGY: 45000 2307.9538 775.7062 0.0000 0.0000 -51698.3892 -33724.4178 0.0000 0.0000 1690.1441 -80649.0030 310.5218 -80646.5556 -80627.3664 310.4264 -3.8544 -3.8544 55000000.0000 -3.1732 -3.1732 PRESSURE: 46000 -0.130024 0.162166 0.431275 0.162166 -5.64962 0.649818 0.431275 0.649818 0.989095 GPRESSURE: 46000 -0.130024 0.162166 0.431275 0.162166 -5.64962 0.649818 0.431275 0.649818 0.989095 PRESSAVG: 46000 -0.799043 -0.146916 0.10542 -0.146916 -6.77144 -0.0936969 0.10542 -0.0936969 0.174073 GPRESSAVG: 46000 -0.799043 -0.146916 0.10542 -0.146916 -6.77144 -0.0936969 0.10542 -0.0936969 0.174073 ENERGY: 46000 2312.9107 715.7715 0.0000 0.0000 -51885.4042 -33601.7606 0.0000 0.0000 1683.8767 -80774.6058 309.3703 -80773.0705 -80748.9868 309.7364 -1.5968 -1.5968 55000000.0000 -2.4655 -2.4655 PRESSURE: 47000 0.286215 -0.134416 0.710017 -0.134416 -6.66879 -0.246547 0.710017 -0.246547 0.277786 GPRESSURE: 47000 0.286215 -0.134416 0.710017 -0.134416 -6.66879 -0.246547 0.710017 -0.246547 0.277786 PRESSAVG: 47000 -0.899321 0.000854967 0.160134 0.000854967 -6.6045 -0.109527 0.160134 -0.109527 0.0343013 GPRESSAVG: 47000 -0.899321 0.000854967 0.160134 0.000854967 -6.6045 -0.109527 0.160134 -0.109527 0.0343013 ENERGY: 47000 2408.4015 740.8860 0.0000 0.0000 -51937.6989 -33654.3729 0.0000 0.0000 1614.8937 -80827.8906 296.6964 -80817.7933 -80829.1008 310.1000 -2.0349 -2.0349 55000000.0000 -2.4898 -2.4898 PRESSURE: 48000 0.0105773 -0.4675 -0.0871152 -0.4675 -7.77755 0.332271 -0.0871152 0.332271 0.743355 GPRESSURE: 48000 0.0105773 -0.4675 -0.0871152 -0.4675 -7.77755 0.332271 -0.0871152 0.332271 0.743355 PRESSAVG: 48000 -0.945625 -0.0534943 -0.0503243 -0.0534943 -6.53169 0.06751 -0.0503243 0.06751 -0.136965 GPRESSAVG: 48000 -0.945625 -0.0534943 -0.0503243 -0.0534943 -6.53169 0.06751 -0.0503243 0.06751 -0.136965 ENERGY: 48000 2396.3622 750.7722 0.0000 0.0000 -51932.4422 -33714.5586 0.0000 0.0000 1587.6684 -80912.1979 291.6944 -80894.3731 -80933.1561 310.4284 -2.3412 -2.3412 55000000.0000 -2.5381 -2.5381 PRESSURE: 49000 -0.772864 0.243346 -0.200579 0.243346 -6.88221 -1.25573 -0.200579 -1.25573 0.289709 GPRESSURE: 49000 -0.772864 0.243346 -0.200579 0.243346 -6.88221 -1.25573 -0.200579 -1.25573 0.289709 PRESSAVG: 49000 -2.03685 -0.032587 -0.121706 -0.032587 -7.03284 0.0408436 -0.121706 0.0408436 -0.0796914 GPRESSAVG: 49000 -2.03685 -0.032587 -0.121706 -0.032587 -7.03284 0.0408436 -0.121706 0.0408436 -0.0796914 ENERGY: 49000 2455.8834 764.7218 0.0000 0.0000 -52058.8933 -33678.3479 0.0000 0.0000 1694.8965 -80821.7395 311.3949 -80820.9474 -80797.1097 309.6458 -2.4551 -2.4551 55000000.0000 -3.0498 -3.0498 PRESSURE: 50000 -2.7566 -0.199099 -0.246903 -0.199099 -5.56667 -0.67082 -0.246903 -0.67082 0.154819 GPRESSURE: 50000 -2.7566 -0.199099 -0.246903 -0.199099 -5.56667 -0.67082 -0.246903 -0.67082 0.154819 PRESSAVG: 50000 -1.511 0.302609 -0.264003 0.302609 -5.91787 -0.100665 -0.264003 -0.100665 0.244393 GPRESSAVG: 50000 -1.511 0.302609 -0.264003 0.302609 -5.91787 -0.100665 -0.264003 -0.100665 0.244393 TIMING: 50000 CPU: 611.731, 0.0118898/step Wall: 621.265, 0.012189/step, 169.125 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 2377.2042 772.8528 0.0000 0.0000 -52046.6796 -33694.2883 0.0000 0.0000 1679.4988 -80911.4121 308.5660 -80905.4808 -80900.1544 310.2683 -2.7228 -2.7228 55000000.0000 -2.3948 -2.3948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 -0.845402 -0.0420991 -0.61442 -0.0420991 -7.10232 -0.559124 -0.61442 -0.559124 -0.21753 GPRESSURE: 51000 -0.845402 -0.0420991 -0.61442 -0.0420991 -7.10232 -0.559124 -0.61442 -0.559124 -0.21753 PRESSAVG: 51000 -0.956818 0.568926 -0.319189 0.568926 -6.03887 -0.19015 -0.319189 -0.19015 0.0443105 GPRESSAVG: 51000 -0.956818 0.568926 -0.319189 0.568926 -6.03887 -0.19015 -0.319189 -0.19015 0.0443105 ENERGY: 51000 2415.0068 766.7730 0.0000 0.0000 -51997.7458 -33831.1819 0.0000 0.0000 1734.2857 -80912.8622 318.6317 -80911.3232 -80890.0327 310.0461 -2.7217 -2.7217 55000000.0000 -2.3171 -2.3171 PRESSURE: 52000 -1.60878 0.526861 -0.110512 0.526861 -6.07656 0.49614 -0.110512 0.49614 -0.218822 GPRESSURE: 52000 -1.60878 0.526861 -0.110512 0.526861 -6.07656 0.49614 -0.110512 0.49614 -0.218822 PRESSAVG: 52000 -0.716526 0.386015 -0.0475896 0.386015 -6.23436 -0.0471293 -0.0475896 -0.0471293 -0.0442045 GPRESSAVG: 52000 -0.716526 0.386015 -0.0475896 0.386015 -6.23436 -0.0471293 -0.0475896 -0.0471293 -0.0442045 ENERGY: 52000 2437.4636 769.8619 0.0000 0.0000 -52078.1797 -33778.3332 0.0000 0.0000 1640.8303 -81008.3570 301.4616 -81002.0158 -81000.0263 309.8306 -2.6347 -2.6347 55000000.0000 -2.3317 -2.3317 PRESSURE: 53000 -0.655983 0.241843 -0.271327 0.241843 -6.70765 -0.136081 -0.271327 -0.136081 1.66118 GPRESSURE: 53000 -0.655983 0.241843 -0.271327 0.241843 -6.70765 -0.136081 -0.271327 -0.136081 1.66118 PRESSAVG: 53000 -1.3155 0.498341 -0.0105079 0.498341 -6.41203 0.000607266 -0.0105079 0.000607266 -0.0928129 GPRESSAVG: 53000 -1.3155 0.498341 -0.0105079 0.498341 -6.41203 0.000607266 -0.0105079 0.000607266 -0.0928129 ENERGY: 53000 2431.3159 745.3362 0.0000 0.0000 -52096.9535 -33814.1879 0.0000 0.0000 1652.0634 -81082.4260 303.5254 -81066.3340 -81101.7355 310.1456 -1.9008 -1.9008 55000000.0000 -2.6068 -2.6068 PRESSURE: 54000 -0.692169 1.01512 0.163553 1.01512 -7.06894 -0.0536496 0.163553 -0.0536496 -1.16808 GPRESSURE: 54000 -0.692169 1.01512 0.163553 1.01512 -7.06894 -0.0536496 0.163553 -0.0536496 -1.16808 PRESSAVG: 54000 -1.54169 0.398509 0.150449 0.398509 -6.24295 -0.0290993 0.150449 -0.0290993 0.288504 GPRESSAVG: 54000 -1.54169 0.398509 0.150449 0.398509 -6.24295 -0.0290993 0.150449 -0.0290993 0.288504 ENERGY: 54000 2365.1231 722.2670 0.0000 0.0000 -52060.9476 -33725.8403 0.0000 0.0000 1657.7006 -81041.6970 304.5611 -81039.7436 -81017.8558 309.9692 -2.9764 -2.9764 55000000.0000 -2.4987 -2.4987 PRESSURE: 55000 -1.07296 0.928105 -0.599071 0.928105 -5.56171 -0.182128 -0.599071 -0.182128 0.354427 GPRESSURE: 55000 -1.07296 0.928105 -0.599071 0.928105 -5.56171 -0.182128 -0.599071 -0.182128 0.354427 PRESSAVG: 55000 -0.874422 0.365236 -0.0570002 0.365236 -6.64926 0.0412602 -0.0570002 0.0412602 -0.171846 GPRESSAVG: 55000 -0.874422 0.365236 -0.0570002 0.365236 -6.64926 0.0412602 -0.0570002 0.0412602 -0.171846 ENERGY: 55000 2411.9473 735.1432 0.0000 0.0000 -52309.5408 -33686.9779 0.0000 0.0000 1724.3248 -81125.1034 316.8016 -81120.6173 -81109.8425 310.3821 -2.0934 -2.0934 55000000.0000 -2.5652 -2.5652 PRESSURE: 56000 0.632588 0.640117 -0.182935 0.640117 -7.11021 0.565994 -0.182935 0.565994 0.156328 GPRESSURE: 56000 0.632588 0.640117 -0.182935 0.640117 -7.11021 0.565994 -0.182935 0.565994 0.156328 PRESSAVG: 56000 -0.278091 0.411347 0.11365 0.411347 -5.87009 0.133967 0.11365 0.133967 0.0375649 GPRESSAVG: 56000 -0.278091 0.411347 0.11365 0.411347 -5.87009 0.133967 0.11365 0.133967 0.0375649 ENERGY: 56000 2355.9938 745.7546 0.0000 0.0000 -52270.2564 -33704.3350 0.0000 0.0000 1758.9289 -81113.9140 323.1593 -81106.2578 -81109.3496 310.4659 -2.1071 -2.1071 55000000.0000 -2.0369 -2.0369 PRESSURE: 57000 -0.64001 0.578826 0.181838 0.578826 -5.51803 0.198899 0.181838 0.198899 0.925526 GPRESSURE: 57000 -0.64001 0.578826 0.181838 0.578826 -5.51803 0.198899 0.181838 0.198899 0.925526 PRESSAVG: 57000 -1.0579 0.521554 -0.0896888 0.521554 -6.02726 0.181912 -0.0896888 0.181912 -0.084609 GPRESSAVG: 57000 -1.0579 0.521554 -0.0896888 0.521554 -6.02726 0.181912 -0.0896888 0.181912 -0.084609 ENERGY: 57000 2320.5526 738.6619 0.0000 0.0000 -52145.5191 -33845.7807 0.0000 0.0000 1655.6753 -81276.4100 304.1890 -81272.6998 -81255.5400 309.9424 -1.7442 -1.7442 55000000.0000 -2.3899 -2.3899 PRESSURE: 58000 0.923571 0.190666 -0.209625 0.190666 -4.8756 0.120257 -0.209625 0.120257 -0.228936 GPRESSURE: 58000 0.923571 0.190666 -0.209625 0.190666 -4.8756 0.120257 -0.209625 0.120257 -0.228936 PRESSAVG: 58000 -0.792743 -0.0627598 0.0753579 -0.0627598 -6.18173 -0.2873 0.0753579 -0.2873 0.0751766 GPRESSAVG: 58000 -0.792743 -0.0627598 0.0753579 -0.0627598 -6.18173 -0.2873 0.0753579 -0.2873 0.0751766 ENERGY: 58000 2420.8995 737.8103 0.0000 0.0000 -52231.2307 -33786.9229 0.0000 0.0000 1671.0760 -81188.3678 307.0185 -81177.3291 -81192.1556 310.2020 -1.3937 -1.3937 55000000.0000 -2.2998 -2.2998 PRESSURE: 59000 -0.383096 1.15282 -0.89452 1.15282 -5.12971 0.071884 -0.89452 0.071884 0.842221 GPRESSURE: 59000 -0.383096 1.15282 -0.89452 1.15282 -5.12971 0.071884 -0.89452 0.071884 0.842221 PRESSAVG: 59000 0.338684 0.171109 -0.0390997 0.171109 -5.76925 -0.00456316 -0.0390997 -0.00456316 0.441101 GPRESSAVG: 59000 0.338684 0.171109 -0.0390997 0.171109 -5.76925 -0.00456316 -0.0390997 -0.00456316 0.441101 ENERGY: 59000 2416.8594 772.2498 0.0000 0.0000 -52308.9689 -33738.1887 0.0000 0.0000 1709.9816 -81148.0668 314.1664 -81136.3451 -81153.5673 310.4064 -1.5569 -1.5569 55000000.0000 -1.6632 -1.6632 PRESSURE: 60000 0.704082 0.645426 -0.465213 0.645426 -6.05729 -0.429492 -0.465213 -0.429492 -0.202091 GPRESSURE: 60000 0.704082 0.645426 -0.465213 0.645426 -6.05729 -0.429492 -0.465213 -0.429492 -0.202091 PRESSAVG: 60000 -0.299805 0.525638 -0.285589 0.525638 -5.9241 -0.0711577 -0.285589 -0.0711577 0.0424751 GPRESSAVG: 60000 -0.299805 0.525638 -0.285589 0.525638 -5.9241 -0.0711577 -0.285589 -0.0711577 0.0424751 TIMING: 60000 CPU: 730.647, 0.0118916/step Wall: 743.749, 0.0122484/step, 169.916 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 2339.5148 754.8779 0.0000 0.0000 -52227.7450 -33743.1835 0.0000 0.0000 1690.5825 -81185.9534 310.6023 -81180.9710 -81174.3133 309.6216 -1.8518 -1.8518 55000000.0000 -2.0605 -2.0605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61000 0.189366 -0.164829 -0.331199 -0.164829 -6.40261 -0.111811 -0.331199 -0.111811 -0.801456 GPRESSURE: 61000 0.189366 -0.164829 -0.331199 -0.164829 -6.40261 -0.111811 -0.331199 -0.111811 -0.801456 PRESSAVG: 61000 -0.403446 0.446172 -0.152577 0.446172 -6.2296 -0.0515763 -0.152577 -0.0515763 -0.0419862 GPRESSAVG: 61000 -0.403446 0.446172 -0.152577 0.446172 -6.2296 -0.0515763 -0.152577 -0.0515763 -0.0419862 ENERGY: 61000 2398.2548 763.1705 0.0000 0.0000 -52343.8863 -33734.4092 0.0000 0.0000 1671.4680 -81245.4022 307.0905 -81231.8832 -81255.5245 310.0409 -2.3382 -2.3382 55000000.0000 -2.2250 -2.2250 PRESSURE: 62000 -1.00765 1.16374 -0.0978702 1.16374 -4.98078 0.293006 -0.0978702 0.293006 -0.0565186 GPRESSURE: 62000 -1.00765 1.16374 -0.0978702 1.16374 -4.98078 0.293006 -0.0978702 0.293006 -0.0565186 PRESSAVG: 62000 -0.619993 0.158614 -0.168948 0.158614 -6.15113 -0.113909 -0.168948 -0.113909 -0.101308 GPRESSAVG: 62000 -0.619993 0.158614 -0.168948 0.158614 -6.15113 -0.113909 -0.168948 -0.113909 -0.101308 ENERGY: 62000 2384.8410 779.4317 0.0000 0.0000 -52269.7057 -33793.4333 0.0000 0.0000 1695.3502 -81203.5161 311.4783 -81198.1316 -81190.6151 309.8127 -2.0150 -2.0150 55000000.0000 -2.2908 -2.2908 PRESSURE: 63000 -2.05144 -0.55045 0.0174275 -0.55045 -4.50412 1.13141 0.0174275 1.13141 -0.00817309 GPRESSURE: 63000 -2.05144 -0.55045 0.0174275 -0.55045 -4.50412 1.13141 0.0174275 1.13141 -0.00817309 PRESSAVG: 63000 -1.08435 0.0975777 0.0409865 0.0975777 -5.2142 0.272639 0.0409865 0.272639 -0.0371576 GPRESSAVG: 63000 -1.08435 0.0975777 0.0409865 0.0975777 -5.2142 0.272639 0.0409865 0.272639 -0.0371576 ENERGY: 63000 2373.8386 756.7080 0.0000 0.0000 -52286.5049 -33760.9164 0.0000 0.0000 1672.5833 -81244.2913 307.2954 -81237.5174 -81236.6928 309.6830 -2.1879 -2.1879 55000000.0000 -2.1119 -2.1119 PRESSURE: 64000 -2.21149 0.0859262 0.598839 0.0859262 -5.94918 0.0857568 0.598839 0.0857568 -1.1099 GPRESSURE: 64000 -2.21149 0.0859262 0.598839 0.0859262 -5.94918 0.0857568 0.598839 0.0857568 -1.1099 PRESSAVG: 64000 -0.750249 -0.00459377 0.123291 -0.00459377 -5.07279 0.298571 0.123291 0.298571 -0.0330748 GPRESSAVG: 64000 -0.750249 -0.00459377 0.123291 -0.00459377 -5.07279 0.298571 0.123291 0.298571 -0.0330748 ENERGY: 64000 2345.4212 767.9178 0.0000 0.0000 -52371.2284 -33869.0124 0.0000 0.0000 1697.6086 -81429.2931 311.8932 -81427.9888 -81404.3212 309.4804 -3.0902 -3.0902 55000000.0000 -1.9520 -1.9520 PRESSURE: 65000 -1.0349 -0.146049 0.309192 -0.146049 -6.02412 0.0332227 0.309192 0.0332227 -1.54786 GPRESSURE: 65000 -1.0349 -0.146049 0.309192 -0.146049 -6.02412 0.0332227 0.309192 0.0332227 -1.54786 PRESSAVG: 65000 -0.505327 -0.047676 -0.128909 -0.047676 -5.17244 0.159328 -0.128909 0.159328 -0.0782883 GPRESSAVG: 65000 -0.505327 -0.047676 -0.128909 -0.047676 -5.17244 0.159328 -0.128909 0.159328 -0.0782883 ENERGY: 65000 2349.4473 747.4038 0.0000 0.0000 -52371.2842 -33841.1957 0.0000 0.0000 1733.9562 -81381.6725 318.5712 -81380.2438 -81359.2421 310.1675 -2.8690 -2.8690 55000000.0000 -1.9187 -1.9187 PRESSURE: 66000 0.356437 -0.221918 0.548252 -0.221918 -3.27206 -0.398563 0.548252 -0.398563 1.23412 GPRESSURE: 66000 0.356437 -0.221918 0.548252 -0.221918 -3.27206 -0.398563 0.548252 -0.398563 1.23412 PRESSAVG: 66000 -0.141072 0.212658 0.0794116 0.212658 -4.78602 -0.277471 0.0794116 -0.277471 0.263124 GPRESSAVG: 66000 -0.141072 0.212658 0.0794116 0.212658 -4.78602 -0.277471 0.0794116 -0.277471 0.263124 ENERGY: 66000 2428.2265 768.7036 0.0000 0.0000 -52598.7383 -33751.8523 0.0000 0.0000 1704.3714 -81449.2892 313.1357 -81442.8285 -81437.9586 310.0047 -0.5605 -0.5605 55000000.0000 -1.5547 -1.5547 PRESSURE: 67000 0.28038 0.686425 0.47277 0.686425 -4.03345 0.43675 0.47277 0.43675 -0.0233223 GPRESSURE: 67000 0.28038 0.686425 0.47277 0.686425 -4.03345 0.43675 0.47277 0.43675 -0.0233223 PRESSAVG: 67000 0.410462 0.216451 -0.213524 0.216451 -4.38697 -0.0720453 -0.213524 -0.0720453 0.385328 GPRESSAVG: 67000 0.410462 0.216451 -0.213524 0.216451 -4.38697 -0.0720453 -0.213524 -0.0720453 0.385328 ENERGY: 67000 2367.9853 750.9993 0.0000 0.0000 -52426.6443 -33841.2955 0.0000 0.0000 1689.0111 -81459.9442 310.3136 -81448.4491 -81465.0042 310.7202 -1.2588 -1.2588 55000000.0000 -1.1971 -1.1971 PRESSURE: 68000 -0.430067 0.827545 0.0982157 0.827545 -5.72433 0.0975083 0.0982157 0.0975083 -0.472046 GPRESSURE: 68000 -0.430067 0.827545 0.0982157 0.827545 -5.72433 0.0975083 0.0982157 0.0975083 -0.472046 PRESSAVG: 68000 -0.021869 0.303642 0.0403941 0.303642 -4.78027 0.136711 0.0403941 0.136711 0.164176 GPRESSAVG: 68000 -0.021869 0.303642 0.0403941 0.303642 -4.78027 0.136711 0.0403941 0.136711 0.164176 ENERGY: 68000 2410.0994 762.6766 0.0000 0.0000 -52360.3997 -33924.3461 0.0000 0.0000 1662.5481 -81449.4217 305.4517 -81442.5609 -81440.0803 310.4084 -2.2088 -2.2088 55000000.0000 -1.5460 -1.5460 PRESSURE: 69000 -0.988656 0.0679108 0.0249063 0.0679108 -3.81597 -0.900895 0.0249063 -0.900895 0.572772 GPRESSURE: 69000 -0.988656 0.0679108 0.0249063 0.0679108 -3.81597 -0.900895 0.0249063 -0.900895 0.572772 PRESSAVG: 69000 -0.0318405 0.457386 -0.0232972 0.457386 -5.10554 -0.159345 -0.0232972 -0.159345 0.0463181 GPRESSAVG: 69000 -0.0318405 0.457386 -0.0232972 0.457386 -5.10554 -0.159345 -0.0232972 -0.159345 0.0463181 ENERGY: 69000 2355.8275 769.5811 0.0000 0.0000 -52521.0628 -33794.2562 0.0000 0.0000 1755.5977 -81434.3128 322.5473 -81423.7570 -81438.8640 310.7033 -1.4106 -1.4106 55000000.0000 -1.6970 -1.6970 PRESSURE: 70000 1.13868 0.439642 -0.274033 0.439642 -4.92689 -0.262357 -0.274033 -0.262357 -0.128546 GPRESSURE: 70000 1.13868 0.439642 -0.274033 0.439642 -4.92689 -0.262357 -0.274033 -0.262357 -0.128546 PRESSAVG: 70000 0.0797461 0.470164 -0.0520779 0.470164 -4.98104 -0.0282875 -0.0520779 -0.0282875 0.128637 GPRESSAVG: 70000 0.0797461 0.470164 -0.0520779 0.470164 -4.98104 -0.0282875 -0.0520779 -0.0282875 0.128637 TIMING: 70000 CPU: 850.11, 0.0119463/step Wall: 866.22, 0.0122471/step, 169.864 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 2375.4512 732.9316 0.0000 0.0000 -52409.7908 -33833.0519 0.0000 0.0000 1693.9643 -81440.4956 311.2237 -81433.0952 -81433.5160 309.9559 -1.3056 -1.3056 55000000.0000 -1.5909 -1.5909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 0.616315 0.351565 -0.0870899 0.351565 -4.31184 0.190775 -0.0870899 0.190775 1.2586 GPRESSURE: 71000 0.616315 0.351565 -0.0870899 0.351565 -4.31184 0.190775 -0.0870899 0.190775 1.2586 PRESSAVG: 71000 -0.28037 0.570045 -0.175724 0.570045 -5.30901 -0.106513 -0.175724 -0.106513 0.280184 GPRESSAVG: 71000 -0.28037 0.570045 -0.175724 0.570045 -5.30901 -0.106513 -0.175724 -0.106513 0.280184 ENERGY: 71000 2354.6492 736.4681 0.0000 0.0000 -52505.3839 -33804.1110 0.0000 0.0000 1689.2559 -81529.1216 310.3586 -81519.2951 -81527.9466 310.3486 -0.8123 -0.8123 55000000.0000 -1.7697 -1.7697 PRESSURE: 72000 -1.45008 0.749813 1.2971 0.749813 -5.46625 0.499378 1.2971 0.499378 -0.115501 GPRESSURE: 72000 -1.45008 0.749813 1.2971 0.749813 -5.46625 0.499378 1.2971 0.499378 -0.115501 PRESSAVG: 72000 -0.0748583 0.357784 0.121738 0.357784 -4.94886 -0.120437 0.121738 -0.120437 0.318552 GPRESSAVG: 72000 -0.0748583 0.357784 0.121738 0.357784 -4.94886 -0.120437 0.121738 -0.120437 0.318552 ENERGY: 72000 2456.4023 752.4899 0.0000 0.0000 -52469.7929 -33850.1055 0.0000 0.0000 1665.8157 -81445.1906 306.0521 -81436.7904 -81440.2888 309.8353 -2.3439 -2.3439 55000000.0000 -1.5684 -1.5684 PRESSURE: 73000 -0.475998 0.924501 -0.602663 0.924501 -4.76497 0.25398 -0.602663 0.25398 0.231738 GPRESSURE: 73000 -0.475998 0.924501 -0.602663 0.924501 -4.76497 0.25398 -0.602663 0.25398 0.231738 PRESSAVG: 73000 -1.2438 0.277491 0.29409 0.277491 -6.05792 -0.280167 0.29409 -0.280167 -0.211995 GPRESSAVG: 73000 -1.2438 0.277491 0.29409 0.277491 -6.05792 -0.280167 0.29409 -0.280167 -0.211995 ENERGY: 73000 2355.0774 771.2184 0.0000 0.0000 -52454.6178 -33818.9973 0.0000 0.0000 1704.8419 -81442.4773 313.2221 -81429.4833 -81450.5147 310.6237 -1.6697 -1.6697 55000000.0000 -2.5046 -2.5046 PRESSURE: 74000 -0.0120906 0.311365 -0.610088 0.311365 -3.75958 -0.0942282 -0.610088 -0.0942282 0.0269776 GPRESSURE: 74000 -0.0120906 0.311365 -0.610088 0.311365 -3.75958 -0.0942282 -0.610088 -0.0942282 0.0269776 PRESSAVG: 74000 0.0657671 0.341028 0.15563 0.341028 -5.15352 -0.0862272 0.15563 -0.0862272 -0.0310189 GPRESSAVG: 74000 0.0657671 0.341028 0.15563 0.341028 -5.15352 -0.0862272 0.15563 -0.0862272 -0.0310189 ENERGY: 74000 2357.1735 741.4761 0.0000 0.0000 -52435.6755 -33823.4337 0.0000 0.0000 1718.1757 -81442.2840 315.6719 -81441.7442 -81416.1983 310.2953 -1.2482 -1.2482 55000000.0000 -1.7063 -1.7063 PRESSURE: 75000 0.0910998 0.947414 0.168703 0.947414 -5.1348 -0.848123 0.168703 -0.848123 1.30121 GPRESSURE: 75000 0.0910998 0.947414 0.168703 0.947414 -5.1348 -0.848123 0.168703 -0.848123 1.30121 PRESSAVG: 75000 0.219252 0.530926 0.184298 0.530926 -5.39045 0.180897 0.184298 0.180897 0.0323914 GPRESSAVG: 75000 0.219252 0.530926 0.184298 0.530926 -5.39045 0.180897 0.184298 0.180897 0.0323914 ENERGY: 75000 2398.9413 734.2627 0.0000 0.0000 -52449.7590 -33832.6707 0.0000 0.0000 1730.9931 -81418.2326 318.0268 -81418.1737 -81390.9744 309.6567 -1.2475 -1.2475 55000000.0000 -1.7129 -1.7129 PRESSURE: 76000 -0.888127 0.228266 -0.240881 0.228266 -4.25109 0.952638 -0.240881 0.952638 0.994616 GPRESSURE: 76000 -0.888127 0.228266 -0.240881 0.228266 -4.25109 0.952638 -0.240881 0.952638 0.994616 PRESSAVG: 76000 -0.139977 0.235722 0.229401 0.235722 -5.17904 0.153175 0.229401 0.153175 0.246636 GPRESSAVG: 76000 -0.139977 0.235722 0.229401 0.235722 -5.17904 0.153175 0.229401 0.153175 0.246636 ENERGY: 76000 2362.8206 706.4188 0.0000 0.0000 -52449.7198 -33787.1231 0.0000 0.0000 1648.1741 -81519.4295 302.8109 -81512.7901 -81510.0812 309.7296 -1.3815 -1.3815 55000000.0000 -1.6908 -1.6908 PRESSURE: 77000 0.431338 0.341993 -0.22936 0.341993 -4.74765 -0.11016 -0.22936 -0.11016 0.277695 GPRESSURE: 77000 0.431338 0.341993 -0.22936 0.341993 -4.74765 -0.11016 -0.22936 -0.11016 0.277695 PRESSAVG: 77000 -0.195578 -0.0984398 0.0776076 -0.0984398 -5.14529 -0.0558313 0.0776076 -0.0558313 0.350697 GPRESSAVG: 77000 -0.195578 -0.0984398 0.0776076 -0.0984398 -5.14529 -0.0558313 0.0776076 -0.0558313 0.350697 ENERGY: 77000 2357.7766 758.4982 0.0000 0.0000 -52485.0425 -33749.5127 0.0000 0.0000 1715.1763 -81403.1041 315.1208 -81395.5952 -81398.6188 309.8302 -1.3462 -1.3462 55000000.0000 -1.6634 -1.6634 PRESSURE: 78000 -1.37813 0.886008 -0.650696 0.886008 -4.22804 -0.19461 -0.650696 -0.19461 -1.4477 GPRESSURE: 78000 -1.37813 0.886008 -0.650696 0.886008 -4.22804 -0.19461 -0.650696 -0.19461 -1.4477 PRESSAVG: 78000 -0.0413146 0.0533898 -0.13128 0.0533898 -4.95887 -0.187895 -0.13128 -0.187895 0.397162 GPRESSAVG: 78000 -0.0413146 0.0533898 -0.13128 0.0533898 -4.95887 -0.187895 -0.13128 -0.187895 0.397162 ENERGY: 78000 2453.0776 759.3254 0.0000 0.0000 -52485.5395 -33843.6681 0.0000 0.0000 1687.7208 -81429.0838 310.0766 -81419.8274 -81430.1204 310.3132 -2.3513 -2.3513 55000000.0000 -1.5343 -1.5343 PRESSURE: 79000 1.9502 0.770395 -0.516877 0.770395 -5.39661 -0.143763 -0.516877 -0.143763 0.664229 GPRESSURE: 79000 1.9502 0.770395 -0.516877 0.770395 -5.39661 -0.143763 -0.516877 -0.143763 0.664229 PRESSAVG: 79000 -0.618468 0.289644 -0.0269408 0.289644 -4.89605 -0.089656 -0.0269408 -0.089656 0.0340966 GPRESSAVG: 79000 -0.618468 0.289644 -0.0269408 0.289644 -4.89605 -0.089656 -0.0269408 -0.089656 0.0340966 ENERGY: 79000 2433.1561 761.3068 0.0000 0.0000 -52576.6999 -33793.4934 0.0000 0.0000 1715.9943 -81459.7361 315.2711 -81453.1426 -81450.2597 310.2633 -0.9274 -0.9274 55000000.0000 -1.8268 -1.8268 PRESSURE: 80000 1.37877 -0.35068 0.193703 -0.35068 -4.12434 -0.101409 0.193703 -0.101409 0.509454 GPRESSURE: 80000 1.37877 -0.35068 0.193703 -0.35068 -4.12434 -0.101409 0.193703 -0.101409 0.509454 PRESSAVG: 80000 -0.534794 -0.12262 -0.158206 -0.12262 -5.19839 -0.0680837 -0.158206 -0.0680837 -0.0594558 GPRESSAVG: 80000 -0.534794 -0.12262 -0.158206 -0.12262 -5.19839 -0.0680837 -0.158206 -0.0680837 -0.0594558 TIMING: 80000 CPU: 965.818, 0.0115708/step Wall: 983.011, 0.0116792/step, 161.954 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 2385.7452 726.0210 0.0000 0.0000 -52548.3044 -33732.8205 0.0000 0.0000 1641.2939 -81528.0648 301.5468 -81514.9927 -81535.1793 310.4687 -0.7454 -0.7454 55000000.0000 -1.9309 -1.9309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 81000 0.457281 -1.05024 0.207063 -1.05024 -6.16435 -0.0174199 0.207063 -0.0174199 -0.150279 GPRESSURE: 81000 0.457281 -1.05024 0.207063 -1.05024 -6.16435 -0.0174199 0.207063 -0.0174199 -0.150279 PRESSAVG: 81000 -0.130842 -0.16389 0.0763163 -0.16389 -5.3107 0.0304713 0.0763163 0.0304713 -0.306435 GPRESSAVG: 81000 -0.130842 -0.16389 0.0763163 -0.16389 -5.3107 0.0304713 0.0763163 0.0304713 -0.306435 ENERGY: 81000 2311.1464 742.2549 0.0000 0.0000 -52413.1701 -33842.7907 0.0000 0.0000 1699.9420 -81502.6175 312.3219 -81506.7581 -81461.2981 310.0725 -1.9524 -1.9524 55000000.0000 -1.9160 -1.9160 PRESSURE: 82000 -0.219935 0.46495 -0.34788 0.46495 -6.28117 0.325083 -0.34788 0.325083 -0.35353 GPRESSURE: 82000 -0.219935 0.46495 -0.34788 0.46495 -6.28117 0.325083 -0.34788 0.325083 -0.35353 PRESSAVG: 82000 0.186031 0.158754 -0.119776 0.158754 -5.15089 -0.123949 -0.119776 -0.123949 -0.0624137 GPRESSAVG: 82000 0.186031 0.158754 -0.119776 0.158754 -5.15089 -0.123949 -0.119776 -0.123949 -0.0624137 ENERGY: 82000 2408.1089 722.5075 0.0000 0.0000 -52432.9703 -33846.9625 0.0000 0.0000 1649.9072 -81499.4093 303.1293 -81487.6795 -81503.0300 310.3191 -2.2849 -2.2849 55000000.0000 -1.6758 -1.6758 PRESSURE: 83000 -0.230272 -0.121046 0.0890986 -0.121046 -6.5399 -0.0723712 0.0890986 -0.0723712 -0.310575 GPRESSURE: 83000 -0.230272 -0.121046 0.0890986 -0.121046 -6.5399 -0.0723712 0.0890986 -0.0723712 -0.310575 PRESSAVG: 83000 0.133482 0.0237895 -0.0484191 0.0237895 -5.83701 0.0688037 -0.0484191 0.0688037 0.235371 GPRESSAVG: 83000 0.133482 0.0237895 -0.0484191 0.0237895 -5.83701 0.0688037 -0.0484191 0.0688037 0.235371 ENERGY: 83000 2322.8897 752.2931 0.0000 0.0000 -52457.1909 -33774.6735 0.0000 0.0000 1656.3650 -81500.3166 304.3157 -81489.0110 -81503.4714 309.6010 -2.3602 -2.3602 55000000.0000 -1.8227 -1.8227 PRESSURE: 84000 1.48885 1.59097 -0.968715 1.59097 -5.41864 0.273505 -0.968715 0.273505 0.61737 GPRESSURE: 84000 1.48885 1.59097 -0.968715 1.59097 -5.41864 0.273505 -0.968715 0.273505 0.61737 PRESSAVG: 84000 0.0528258 0.100991 -0.231448 0.100991 -5.64019 -0.0375566 -0.231448 -0.0375566 -0.181842 GPRESSAVG: 84000 0.0528258 0.100991 -0.231448 0.100991 -5.64019 -0.0375566 -0.231448 -0.0375566 -0.181842 ENERGY: 84000 2353.4616 743.1291 0.0000 0.0000 -52426.4439 -33819.6181 0.0000 0.0000 1687.8502 -81461.6211 310.1003 -81456.7346 -81448.0626 310.4319 -1.1041 -1.1041 55000000.0000 -1.9231 -1.9231 PRESSURE: 85000 1.33826 0.512957 0.483114 0.512957 -5.06817 -0.344652 0.483114 -0.344652 0.511349 GPRESSURE: 85000 1.33826 0.512957 0.483114 0.512957 -5.06817 -0.344652 0.483114 -0.344652 0.511349 PRESSAVG: 85000 0.137515 0.304631 -0.118384 0.304631 -5.40707 0.242537 -0.118384 0.242537 -0.0950051 GPRESSAVG: 85000 0.137515 0.304631 -0.118384 0.304631 -5.40707 0.242537 -0.118384 0.242537 -0.0950051 ENERGY: 85000 2321.4602 719.0638 0.0000 0.0000 -52471.5588 -33775.0965 0.0000 0.0000 1656.7892 -81549.3421 304.3937 -81540.8548 -81543.9581 309.9245 -1.0729 -1.0729 55000000.0000 -1.7882 -1.7882 PRESSURE: 86000 -0.406612 -0.0488267 -0.78235 -0.0488267 -4.9386 0.489794 -0.78235 0.489794 -0.523921 GPRESSURE: 86000 -0.406612 -0.0488267 -0.78235 -0.0488267 -4.9386 0.489794 -0.78235 0.489794 -0.523921 PRESSAVG: 86000 0.314632 0.231782 -0.18106 0.231782 -4.98733 0.0318163 -0.18106 0.0318163 0.0887387 GPRESSAVG: 86000 0.314632 0.231782 -0.18106 0.231782 -4.98733 0.0318163 -0.18106 0.0318163 0.0887387 ENERGY: 86000 2308.3123 760.4703 0.0000 0.0000 -52436.0640 -33818.4475 0.0000 0.0000 1718.7713 -81466.9576 315.7813 -81459.0044 -81462.9754 309.8001 -1.9564 -1.9564 55000000.0000 -1.5280 -1.5280 PRESSURE: 87000 0.388045 0.394211 -0.209255 0.394211 -5.1335 -0.544381 -0.209255 -0.544381 0.189009 GPRESSURE: 87000 0.388045 0.394211 -0.209255 0.394211 -5.1335 -0.544381 -0.209255 -0.544381 0.189009 PRESSAVG: 87000 0.134785 0.0777357 -0.0183539 0.0777357 -5.80974 -0.0089776 -0.0183539 -0.0089776 -0.127695 GPRESSAVG: 87000 0.134785 0.0777357 -0.0183539 0.0777357 -5.80974 -0.0089776 -0.0183539 -0.0089776 -0.127695 ENERGY: 87000 2321.0451 745.4457 0.0000 0.0000 -52416.7327 -33837.1625 0.0000 0.0000 1681.2218 -81506.1826 308.8825 -81500.8714 -81493.8384 310.1199 -1.5188 -1.5188 55000000.0000 -1.9342 -1.9342 PRESSURE: 88000 -1.93792 0.831422 -0.0715738 0.831422 -5.78161 0.47471 -0.0715738 0.47471 0.13531 GPRESSURE: 88000 -1.93792 0.831422 -0.0715738 0.831422 -5.78161 0.47471 -0.0715738 0.47471 0.13531 PRESSAVG: 88000 -0.65937 0.291722 0.0277064 0.291722 -5.66198 -0.124909 0.0277064 -0.124909 -0.0443583 GPRESSAVG: 88000 -0.65937 0.291722 0.0277064 0.291722 -5.66198 -0.124909 0.0277064 -0.124909 -0.0443583 ENERGY: 88000 2299.1841 775.0269 0.0000 0.0000 -52417.7084 -33830.8585 0.0000 0.0000 1665.9901 -81508.3659 306.0841 -81503.1772 -81494.8858 310.1515 -2.5281 -2.5281 55000000.0000 -2.1219 -2.1219 PRESSURE: 89000 -0.644514 0.624591 0.694831 0.624591 -5.68027 0.163925 0.694831 0.163925 -0.626405 GPRESSURE: 89000 -0.644514 0.624591 0.694831 0.624591 -5.68027 0.163925 0.694831 0.163925 -0.626405 PRESSAVG: 89000 -0.875111 0.220909 0.00199339 0.220909 -5.77433 0.0695938 0.00199339 0.0695938 -0.194317 GPRESSAVG: 89000 -0.875111 0.220909 0.00199339 0.220909 -5.77433 0.0695938 0.00199339 0.0695938 -0.194317 ENERGY: 89000 2338.6473 716.8135 0.0000 0.0000 -52676.3620 -33788.1697 0.0000 0.0000 1676.3209 -81732.7499 307.9821 -81722.3195 -81733.3712 310.1353 -2.3171 -2.3171 55000000.0000 -2.2813 -2.2813 PRESSURE: 90000 -0.218187 -0.217751 0.00109788 -0.217751 -5.186 -0.0912281 0.00109788 -0.0912281 0.653762 GPRESSURE: 90000 -0.218187 -0.217751 0.00109788 -0.217751 -5.186 -0.0912281 0.00109788 -0.0912281 0.653762 PRESSAVG: 90000 -0.911259 -0.136813 0.239825 -0.136813 -5.95611 0.14656 0.239825 0.14656 -0.135672 GPRESSAVG: 90000 -0.911259 -0.136813 0.239825 -0.136813 -5.95611 0.14656 0.239825 0.14656 -0.135672 TIMING: 90000 CPU: 1081.19, 0.0115369/step Wall: 1099.68, 0.0116671/step, 161.754 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 2360.1561 731.8457 0.0000 0.0000 -52681.1185 -33812.3738 0.0000 0.0000 1640.7857 -81760.7049 301.4534 -81751.6069 -81759.8032 309.1917 -1.5835 -1.5835 55000000.0000 -2.3343 -2.3343 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91000 -0.870845 -0.0994405 -0.0987791 -0.0994405 -6.46221 1.05262 -0.0987791 1.05262 -1.08795 GPRESSURE: 91000 -0.870845 -0.0994405 -0.0987791 -0.0994405 -6.46221 1.05262 -0.0987791 1.05262 -1.08795 PRESSAVG: 91000 -0.195259 -0.212851 0.177984 -0.212851 -5.63635 0.181871 0.177984 0.181871 -0.0150366 GPRESSAVG: 91000 -0.195259 -0.212851 0.177984 -0.212851 -5.63635 0.181871 0.177984 0.181871 -0.0150366 ENERGY: 91000 2329.0452 745.5520 0.0000 0.0000 -52795.5074 -33732.5467 0.0000 0.0000 1701.9974 -81751.4595 312.6996 -81746.4653 -81737.6018 309.6533 -2.8070 -2.8070 55000000.0000 -1.9489 -1.9489 PRESSURE: 92000 0.919729 -0.474377 -0.779448 -0.474377 -4.18762 0.185962 -0.779448 0.185962 0.406513 GPRESSURE: 92000 0.919729 -0.474377 -0.779448 -0.474377 -4.18762 0.185962 -0.779448 0.185962 0.406513 PRESSAVG: 92000 0.355775 -0.51612 -0.228038 -0.51612 -5.64546 0.208286 -0.228038 0.208286 -0.148591 GPRESSAVG: 92000 0.355775 -0.51612 -0.228038 -0.51612 -5.64546 0.208286 -0.228038 0.208286 -0.148591 ENERGY: 92000 2356.5795 748.4525 0.0000 0.0000 -52852.8520 -33686.0392 0.0000 0.0000 1692.2519 -81741.6073 310.9090 -81731.5366 -81745.2687 309.8818 -0.9538 -0.9538 55000000.0000 -1.8128 -1.8128 PRESSURE: 93000 0.467792 0.154608 1.1414 0.154608 -4.90864 0.880441 1.1414 0.880441 0.471002 GPRESSURE: 93000 0.467792 0.154608 1.1414 0.154608 -4.90864 0.880441 1.1414 0.880441 0.471002 PRESSAVG: 93000 -0.955763 -0.53925 -0.0333302 -0.53925 -6.14223 0.251373 -0.0333302 0.251373 -0.199883 GPRESSAVG: 93000 -0.955763 -0.53925 -0.0333302 -0.53925 -6.14223 0.251373 -0.0333302 0.251373 -0.199883 ENERGY: 93000 2420.1092 768.8111 0.0000 0.0000 -53213.4758 -33770.6874 0.0000 0.0000 1698.1745 -82097.0684 311.9972 -82096.9508 -82065.9070 310.6321 -1.3233 -1.3233 55000000.0000 -2.4326 -2.4326 PRESSURE: 94000 -0.124327 0.146377 -0.0724768 0.146377 -6.19081 -0.421922 -0.0724768 -0.421922 -1.48611 GPRESSURE: 94000 -0.124327 0.146377 -0.0724768 0.146377 -6.19081 -0.421922 -0.0724768 -0.421922 -1.48611 PRESSAVG: 94000 -0.610945 -0.348 -0.230943 -0.348 -5.4882 0.0625539 -0.230943 0.0625539 -0.030233 GPRESSAVG: 94000 -0.610945 -0.348 -0.230943 -0.348 -5.4882 0.0625539 -0.230943 0.0625539 -0.030233 ENERGY: 94000 2383.0964 758.0042 0.0000 0.0000 -53119.1660 -33809.1372 0.0000 0.0000 1701.0040 -82086.1986 312.5170 -82087.5438 -82053.5945 310.3839 -2.6004 -2.6004 55000000.0000 -2.0431 -2.0431 PRESSURE: 95000 -0.24049 -0.619964 -0.0478793 -0.619964 -5.86961 -0.548669 -0.0478793 -0.548669 -0.246912 GPRESSURE: 95000 -0.24049 -0.619964 -0.0478793 -0.619964 -5.86961 -0.548669 -0.0478793 -0.548669 -0.246912 PRESSAVG: 95000 -0.926283 -0.420408 -0.0639518 -0.420408 -5.93231 -0.0283195 -0.0639518 -0.0283195 0.320027 GPRESSAVG: 95000 -0.926283 -0.420408 -0.0639518 -0.420408 -5.93231 -0.0283195 -0.0639518 -0.0283195 0.320027 ENERGY: 95000 2376.9049 764.2395 0.0000 0.0000 -53250.2497 -33743.1504 0.0000 0.0000 1725.9455 -82126.3101 317.0994 -82125.1910 -82102.2023 310.3556 -2.1190 -2.1190 55000000.0000 -2.1795 -2.1795 PRESSURE: 96000 -0.455815 -0.513502 0.106079 -0.513502 -4.97178 -0.310679 0.106079 -0.310679 -0.877596 GPRESSURE: 96000 -0.455815 -0.513502 0.106079 -0.513502 -4.97178 -0.310679 0.106079 -0.310679 -0.877596 PRESSAVG: 96000 -0.617522 -0.556451 -0.151137 -0.556451 -5.82121 -0.0220502 -0.151137 -0.0220502 0.0499783 GPRESSAVG: 96000 -0.617522 -0.556451 -0.151137 -0.556451 -5.82121 -0.0220502 -0.151137 -0.0220502 0.0499783 ENERGY: 96000 2416.2846 782.2199 0.0000 0.0000 -53333.5053 -33736.8387 0.0000 0.0000 1738.0109 -82133.8287 319.3161 -82133.6879 -82107.8851 310.3904 -2.1017 -2.1017 55000000.0000 -2.1296 -2.1296 PRESSURE: 97000 -0.0384176 0.309724 -0.0689388 0.309724 -5.73582 0.354774 -0.0689388 0.354774 -0.215041 GPRESSURE: 97000 -0.0384176 0.309724 -0.0689388 0.309724 -5.73582 0.354774 -0.0689388 0.354774 -0.215041 PRESSAVG: 97000 -0.10747 -0.188081 -0.326855 -0.188081 -5.75724 0.324353 -0.326855 0.324353 -0.138274 GPRESSAVG: 97000 -0.10747 -0.188081 -0.326855 -0.188081 -5.75724 0.324353 -0.326855 0.324353 -0.138274 ENERGY: 97000 2354.1354 724.6129 0.0000 0.0000 -53129.0854 -33896.4041 0.0000 0.0000 1650.1222 -82296.6190 303.1688 -82287.1507 -82292.9178 310.2824 -1.9964 -1.9964 55000000.0000 -2.0010 -2.0010 PRESSURE: 98000 -1.10653 -0.870788 -0.0902234 -0.870788 -6.91002 0.647373 -0.0902234 0.647373 0.266775 GPRESSURE: 98000 -1.10653 -0.870788 -0.0902234 -0.870788 -6.91002 0.647373 -0.0902234 0.647373 0.266775 PRESSAVG: 98000 0.533805 -0.271205 0.204707 -0.271205 -5.23873 0.278725 0.204707 0.278725 -0.302652 GPRESSAVG: 98000 0.533805 -0.271205 0.204707 -0.271205 -5.23873 0.278725 0.204707 0.278725 -0.302652 ENERGY: 98000 2339.6344 742.5905 0.0000 0.0000 -53179.1503 -33832.0161 0.0000 0.0000 1653.6128 -82275.3285 303.8101 -82265.1190 -82276.1816 309.5011 -2.5833 -2.5833 55000000.0000 -1.6692 -1.6692 PRESSURE: 99000 0.464008 -0.114537 0.311008 -0.114537 -5.54111 0.289096 0.311008 0.289096 -0.315953 GPRESSURE: 99000 0.464008 -0.114537 0.311008 -0.114537 -5.54111 0.289096 0.311008 0.289096 -0.315953 PRESSAVG: 99000 0.884286 -0.496419 0.165155 -0.496419 -5.06804 0.00453306 0.165155 0.00453306 0.104956 GPRESSAVG: 99000 0.884286 -0.496419 0.165155 -0.496419 -5.06804 0.00453306 0.165155 0.00453306 0.104956 ENERGY: 99000 2448.4301 785.0126 0.0000 0.0000 -53414.6891 -33818.4593 0.0000 0.0000 1698.1884 -82301.5174 311.9997 -82296.5148 -82287.2511 310.1963 -1.7977 -1.7977 55000000.0000 -1.3596 -1.3596 PRESSURE: 100000 2.05649 -0.794367 -0.447815 -0.794367 -4.95424 0.712331 -0.447815 0.712331 1.21847 GPRESSURE: 100000 2.05649 -0.794367 -0.447815 -0.794367 -4.95424 0.712331 -0.447815 0.712331 1.21847 PRESSAVG: 100000 1.30862 0.00646557 -0.00840118 0.00646557 -4.87452 0.151379 -0.00840118 0.151379 0.446615 GPRESSAVG: 100000 1.30862 0.00646557 -0.00840118 0.00646557 -4.87452 0.151379 -0.00840118 0.151379 0.446615 TIMING: 100000 CPU: 1196.52, 0.0115328/step Wall: 1216.11, 0.011643/step, 161.388 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 2475.6405 796.6219 0.0000 0.0000 -53610.9531 -33717.2184 0.0000 0.0000 1660.5444 -82395.3647 305.0836 -82384.7401 -82398.8129 309.1056 -0.5598 -0.5598 55000000.0000 -1.0398 -1.0398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101000 1.02053 0.22965 -0.289555 0.22965 -6.46897 -0.0138468 -0.289555 -0.0138468 0.679458 GPRESSURE: 101000 1.02053 0.22965 -0.289555 0.22965 -6.46897 -0.0138468 -0.289555 -0.0138468 0.679458 PRESSAVG: 101000 0.913622 -0.210324 -0.0683999 -0.210324 -4.98974 0.138493 -0.0683999 0.138493 0.341285 GPRESSAVG: 101000 0.913622 -0.210324 -0.0683999 -0.210324 -4.98974 0.138493 -0.0683999 0.138493 0.341285 ENERGY: 101000 2485.1461 756.6253 0.0000 0.0000 -53735.3508 -33723.9737 0.0000 0.0000 1671.8715 -82545.6816 307.1647 -82533.1141 -82553.8165 310.1437 -1.5897 -1.5897 55000000.0000 -1.2449 -1.2449 PRESSURE: 102000 -0.891047 -0.103983 -0.220112 -0.103983 -6.25121 0.304219 -0.220112 0.304219 0.467155 GPRESSURE: 102000 -0.891047 -0.103983 -0.220112 -0.103983 -6.25121 0.304219 -0.220112 0.304219 0.467155 PRESSAVG: 102000 -0.0702859 -0.00877538 -0.060517 -0.00877538 -5.58245 -0.0023493 -0.060517 -0.0023493 0.0130857 GPRESSAVG: 102000 -0.0702859 -0.00877538 -0.060517 -0.00877538 -5.58245 -0.0023493 -0.060517 -0.0023493 0.0130857 ENERGY: 102000 2446.9488 732.5804 0.0000 0.0000 -53535.7705 -33824.8720 0.0000 0.0000 1655.5908 -82525.5225 304.1735 -82519.6993 -82514.7458 309.5341 -2.2250 -2.2250 55000000.0000 -1.8799 -1.8799 PRESSURE: 103000 -1.22128 -0.0928752 -1.30565 -0.0928752 -6.76564 0.128788 -1.30565 0.128788 -0.361119 GPRESSURE: 103000 -1.22128 -0.0928752 -1.30565 -0.0928752 -6.76564 0.128788 -1.30565 0.128788 -0.361119 PRESSAVG: 103000 -0.245039 0.459283 -0.184121 0.459283 -5.83917 0.327371 -0.184121 0.327371 -0.0902898 GPRESSAVG: 103000 -0.245039 0.459283 -0.184121 0.459283 -5.83917 0.327371 -0.184121 0.327371 -0.0902898 ENERGY: 103000 2393.6775 741.8358 0.0000 0.0000 -53684.1314 -33778.1823 0.0000 0.0000 1731.0454 -82595.7550 318.0364 -82591.7416 -82578.6926 310.8752 -2.7827 -2.7827 55000000.0000 -2.0582 -2.0582 PRESSURE: 104000 -1.5469 0.478716 0.273062 0.478716 -5.38345 -0.587628 0.273062 -0.587628 -0.766719 GPRESSURE: 104000 -1.5469 0.478716 0.273062 0.478716 -5.38345 -0.587628 0.273062 -0.587628 -0.766719 PRESSAVG: 104000 -0.712993 0.436857 -0.150344 0.436857 -5.8717 -0.213152 -0.150344 -0.213152 0.204593 GPRESSAVG: 104000 -0.712993 0.436857 -0.150344 0.436857 -5.8717 -0.213152 -0.150344 -0.213152 0.204593 ENERGY: 104000 2468.9875 716.8952 0.0000 0.0000 -53735.2713 -33779.5286 0.0000 0.0000 1657.7857 -82671.1317 304.5767 -82665.3277 -82659.3225 309.8199 -2.5657 -2.5657 55000000.0000 -2.1267 -2.1267 PRESSURE: 105000 0.0542398 0.495757 1.08458 0.495757 -4.82483 0.038971 1.08458 0.038971 -1.36095 GPRESSURE: 105000 0.0542398 0.495757 1.08458 0.495757 -4.82483 0.038971 1.08458 0.038971 -1.36095 PRESSAVG: 105000 -0.542115 0.312275 0.184783 0.312275 -5.56856 -0.460173 0.184783 -0.460173 0.0901162 GPRESSAVG: 105000 -0.542115 0.312275 0.184783 0.312275 -5.56856 -0.460173 0.184783 -0.460173 0.0901162 ENERGY: 105000 2345.0002 740.9576 0.0000 0.0000 -53810.4546 -33606.4343 0.0000 0.0000 1661.3068 -82669.6242 305.2237 -82660.8314 -82666.6223 310.9382 -2.0438 -2.0438 55000000.0000 -2.0069 -2.0069 PRESSURE: 106000 -1.674 0.619759 -0.340515 0.619759 -4.82235 0.050701 -0.340515 0.050701 0.726871 GPRESSURE: 106000 -1.674 0.619759 -0.340515 0.619759 -4.82235 0.050701 -0.340515 0.050701 0.726871 PRESSAVG: 106000 -1.32876 0.51721 -0.0184219 0.51721 -5.89567 -0.424349 -0.0184219 -0.424349 0.0553522 GPRESSAVG: 106000 -1.32876 0.51721 -0.0184219 0.51721 -5.89567 -0.424349 -0.0184219 -0.424349 0.0553522 ENERGY: 106000 2374.9452 726.0782 0.0000 0.0000 -53809.6258 -33636.3712 0.0000 0.0000 1686.2284 -82658.7452 309.8024 -82647.7531 -82663.2273 310.0340 -1.9232 -1.9232 55000000.0000 -2.3897 -2.3897 PRESSURE: 107000 -2.97493 1.252 0.536828 1.252 -5.82146 0.114153 0.536828 0.114153 0.137088 GPRESSURE: 107000 -2.97493 1.252 0.536828 1.252 -5.82146 0.114153 0.536828 0.114153 0.137088 PRESSAVG: 107000 -1.2952 0.534046 -0.161091 0.534046 -5.0017 -0.0374843 -0.161091 -0.0374843 0.128576 GPRESSAVG: 107000 -1.2952 0.534046 -0.161091 0.534046 -5.0017 -0.0374843 -0.161091 -0.0374843 0.128576 ENERGY: 107000 2448.4365 714.2043 0.0000 0.0000 -53938.5739 -33662.3495 0.0000 0.0000 1681.6983 -82756.5844 308.9701 -82745.3162 -82763.4771 310.2283 -2.8864 -2.8864 55000000.0000 -2.0561 -2.0561 PRESSURE: 108000 -0.909274 0.791325 0.326513 0.791325 -5.17722 0.231576 0.326513 0.231576 0.708159 GPRESSURE: 108000 -0.909274 0.791325 0.326513 0.791325 -5.17722 0.231576 0.326513 0.231576 0.708159 PRESSAVG: 108000 -1.58191 0.658317 -0.0751266 0.658317 -5.53108 0.137456 -0.0751266 0.137456 -0.0969074 GPRESSAVG: 108000 -1.58191 0.658317 -0.0751266 0.658317 -5.53108 0.137456 -0.0751266 0.137456 -0.0969074 ENERGY: 108000 2407.2623 742.6584 0.0000 0.0000 -53978.8557 -33683.7645 0.0000 0.0000 1673.1498 -82839.5498 307.3995 -82836.4383 -82819.9067 311.1768 -1.7928 -1.7928 55000000.0000 -2.4033 -2.4033 PRESSURE: 109000 -1.44207 0.544725 0.506335 0.544725 -5.2133 -0.523951 0.506335 -0.523951 0.239056 GPRESSURE: 109000 -1.44207 0.544725 0.506335 0.544725 -5.2133 -0.523951 0.506335 -0.523951 0.239056 PRESSAVG: 109000 -1.24833 0.0650091 -0.0145 0.0650091 -5.03945 0.20957 -0.0145 0.20957 0.046462 GPRESSAVG: 109000 -1.24833 0.0650091 -0.0145 0.0650091 -5.03945 0.20957 -0.0145 0.20957 0.046462 ENERGY: 109000 2437.9452 725.9683 0.0000 0.0000 -53992.2058 -33741.6755 0.0000 0.0000 1643.7218 -82926.2461 301.9929 -82914.2502 -82930.6696 309.4716 -2.1388 -2.1388 55000000.0000 -2.0804 -2.0804 PRESSURE: 110000 -1.1652 -0.0215091 -0.419284 -0.0215091 -6.02535 -0.3532 -0.419284 -0.3532 -0.925875 GPRESSURE: 110000 -1.1652 -0.0215091 -0.419284 -0.0215091 -6.02535 -0.3532 -0.419284 -0.3532 -0.925875 PRESSAVG: 110000 -1.34384 0.126322 -0.356264 0.126322 -5.20383 -0.101005 -0.356264 -0.101005 -0.0778629 GPRESSAVG: 110000 -1.34384 0.126322 -0.356264 0.126322 -5.20383 -0.101005 -0.356264 -0.101005 -0.0778629 TIMING: 110000 CPU: 1311.97, 0.0115455/step Wall: 1332.86, 0.0116746/step, 161.794 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 110000 2441.0194 698.9525 0.0000 0.0000 -54082.7241 -33722.9165 0.0000 0.0000 1691.1810 -82974.4877 310.7123 -82967.3057 -82967.3867 309.5570 -2.7055 -2.7055 55000000.0000 -2.2085 -2.2085 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111000 -0.535298 0.268655 -1.11515 0.268655 -4.40308 0.661367 -1.11515 0.661367 0.383404 GPRESSURE: 111000 -0.535298 0.268655 -1.11515 0.268655 -4.40308 0.661367 -1.11515 0.661367 0.383404 PRESSAVG: 111000 -0.395202 -0.249793 -0.220498 -0.249793 -5.20725 -0.0637613 -0.220498 -0.0637613 0.402668 GPRESSAVG: 111000 -0.395202 -0.249793 -0.220498 -0.249793 -5.20725 -0.0637613 -0.220498 -0.0637613 0.402668 ENERGY: 111000 2340.3570 750.7219 0.0000 0.0000 -54120.4257 -33638.5912 0.0000 0.0000 1646.1587 -83021.7792 302.4406 -83013.4617 -83015.6435 310.2390 -1.5183 -1.5183 55000000.0000 -1.7333 -1.7333 PRESSURE: 112000 -1.48576 0.52358 -0.392759 0.52358 -5.71349 -0.15802 -0.392759 -0.15802 0.418726 GPRESSURE: 112000 -1.48576 0.52358 -0.392759 0.52358 -5.71349 -0.15802 -0.392759 -0.15802 0.418726 PRESSAVG: 112000 -0.687773 -0.208679 -0.4493 -0.208679 -4.86727 0.0906888 -0.4493 0.0906888 0.198782 GPRESSAVG: 112000 -0.687773 -0.208679 -0.4493 -0.208679 -4.86727 0.0906888 -0.4493 0.0906888 0.198782 ENERGY: 112000 2343.0287 750.6790 0.0000 0.0000 -54090.4224 -33672.1327 0.0000 0.0000 1698.7517 -82970.0955 312.1032 -82963.8240 -82960.6193 309.1091 -2.2602 -2.2602 55000000.0000 -1.7854 -1.7854 PRESSURE: 113000 -1.07717 0.415572 -0.165942 0.415572 -4.89747 0.508661 -0.165942 0.508661 -0.77225 GPRESSURE: 113000 -1.07717 0.415572 -0.165942 0.415572 -4.89747 0.508661 -0.165942 0.508661 -0.77225 PRESSAVG: 113000 -0.228451 -0.0218156 -0.171522 -0.0218156 -4.87218 0.0420697 -0.171522 0.0420697 0.187808 GPRESSAVG: 113000 -0.228451 -0.0218156 -0.171522 -0.0218156 -4.87218 0.0420697 -0.171522 0.0420697 0.187808 ENERGY: 113000 2425.8792 747.9278 0.0000 0.0000 -54145.8101 -33774.4110 0.0000 0.0000 1678.7442 -83067.6699 308.4274 -83063.1491 -83051.7707 310.0999 -2.2490 -2.2490 55000000.0000 -1.6376 -1.6376 PRESSURE: 114000 -0.271549 0.512296 1.08499 0.512296 -3.98002 0.187123 1.08499 0.187123 -0.969694 GPRESSURE: 114000 -0.271549 0.512296 1.08499 0.512296 -3.98002 0.187123 1.08499 0.187123 -0.969694 PRESSAVG: 114000 -0.538916 0.206306 -0.0158183 0.206306 -4.70203 0.45139 -0.0158183 0.45139 -0.0405751 GPRESSAVG: 114000 -0.538916 0.206306 -0.0158183 0.206306 -4.70203 0.45139 -0.0158183 0.45139 -0.0405751 ENERGY: 114000 2434.2130 733.8574 0.0000 0.0000 -54179.7353 -33728.1245 0.0000 0.0000 1695.7495 -83044.0398 311.5517 -83035.4247 -83041.3033 309.7119 -1.7404 -1.7404 55000000.0000 -1.7605 -1.7605 PRESSURE: 115000 -0.054482 -0.908911 -1.7036 -0.908911 -4.31596 0.857364 -1.7036 0.857364 0.677029 GPRESSURE: 115000 -0.054482 -0.908911 -1.7036 -0.908911 -4.31596 0.857364 -1.7036 0.857364 0.677029 PRESSAVG: 115000 -0.357106 -0.0460424 -0.180831 -0.0460424 -4.4737 0.416422 -0.180831 0.416422 0.246111 GPRESSAVG: 115000 -0.357106 -0.0460424 -0.180831 -0.0460424 -4.4737 0.416422 -0.180831 0.416422 0.246111 ENERGY: 115000 2432.5222 753.3489 0.0000 0.0000 -54220.9958 -33687.5306 0.0000 0.0000 1687.9365 -83034.7189 310.1162 -83025.9337 -83032.8907 310.0610 -1.2311 -1.2311 55000000.0000 -1.5282 -1.5282 PRESSURE: 116000 -0.691514 0.461546 -0.638266 0.461546 -3.96437 -0.495194 -0.638266 -0.495194 0.569011 GPRESSURE: 116000 -0.691514 0.461546 -0.638266 0.461546 -3.96437 -0.495194 -0.638266 -0.495194 0.569011 PRESSAVG: 116000 -0.267207 -0.102319 -0.176328 -0.102319 -4.71497 0.043701 -0.176328 0.043701 0.175119 GPRESSAVG: 116000 -0.267207 -0.102319 -0.176328 -0.102319 -4.71497 0.043701 -0.176328 0.043701 0.175119 ENERGY: 116000 2433.5694 711.9750 0.0000 0.0000 -54314.7966 -33600.6675 0.0000 0.0000 1724.6138 -83045.3059 316.8547 -83036.3620 -83043.8042 310.7970 -1.3623 -1.3623 55000000.0000 -1.6024 -1.6024 PRESSURE: 117000 -0.469976 -0.0869681 0.00643552 -0.0869681 -4.52406 0.249716 0.00643552 0.249716 0.164944 GPRESSURE: 117000 -0.469976 -0.0869681 0.00643552 -0.0869681 -4.52406 0.249716 0.00643552 0.249716 0.164944 PRESSAVG: 117000 -1.14054 -0.173316 -0.125508 -0.173316 -5.22441 0.0117959 -0.125508 0.0117959 -0.11253 GPRESSAVG: 117000 -1.14054 -0.173316 -0.125508 -0.173316 -5.22441 0.0117959 -0.125508 0.0117959 -0.11253 ENERGY: 117000 2422.7261 736.7555 0.0000 0.0000 -54385.4536 -33602.8673 0.0000 0.0000 1732.4800 -83096.3594 318.3000 -83096.2907 -83068.3428 309.9691 -1.6097 -1.6097 55000000.0000 -2.1592 -2.1592 PRESSURE: 118000 -0.0254222 0.203501 -0.303451 0.203501 -4.85842 -0.374185 -0.303451 -0.374185 -0.186167 GPRESSURE: 118000 -0.0254222 0.203501 -0.303451 0.203501 -4.85842 -0.374185 -0.303451 -0.374185 -0.186167 PRESSAVG: 118000 -1.25116 -0.162786 0.104241 -0.162786 -4.52518 -0.109851 0.104241 -0.109851 0.114107 GPRESSAVG: 118000 -1.25116 -0.162786 0.104241 -0.162786 -4.52518 -0.109851 0.104241 -0.109851 0.114107 ENERGY: 118000 2458.2027 735.2319 0.0000 0.0000 -54292.7183 -33708.7868 0.0000 0.0000 1626.2882 -83181.7823 298.7899 -83173.3821 -83176.5724 309.5289 -1.6900 -1.6900 55000000.0000 -1.8874 -1.8874 PRESSURE: 119000 -1.10724 -0.665133 0.153049 -0.665133 -5.10065 -0.156716 0.153049 -0.156716 -0.862267 GPRESSURE: 119000 -1.10724 -0.665133 0.153049 -0.665133 -5.10065 -0.156716 0.153049 -0.156716 -0.862267 PRESSAVG: 119000 -0.814989 -0.0461414 -0.0918553 -0.0461414 -4.26653 -0.0364749 -0.0918553 -0.0364749 0.168254 GPRESSAVG: 119000 -0.814989 -0.0461414 -0.0918553 -0.0461414 -4.26653 -0.0364749 -0.0918553 -0.0364749 0.168254 ENERGY: 119000 2378.5561 753.2381 0.0000 0.0000 -54280.2577 -33717.0539 0.0000 0.0000 1632.1801 -83233.3374 299.8724 -83226.2041 -83223.1679 310.0484 -2.3567 -2.3567 55000000.0000 -1.6378 -1.6378 PRESSURE: 120000 -1.00582 0.625892 0.291991 0.625892 -5.16605 0.800469 0.291991 0.800469 1.50814 GPRESSURE: 120000 -1.00582 0.625892 0.291991 0.625892 -5.16605 0.800469 0.291991 0.800469 1.50814 PRESSAVG: 120000 -0.738918 -0.353845 0.185353 -0.353845 -4.10352 0.0383792 0.185353 0.0383792 0.351185 GPRESSAVG: 120000 -0.738918 -0.353845 0.185353 -0.353845 -4.10352 0.0383792 0.185353 0.0383792 0.351185 TIMING: 120000 CPU: 1427.46, 0.0115484/step Wall: 1449.37, 0.0116511/step, 161.435 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 2439.8813 737.8890 0.0000 0.0000 -54298.8291 -33740.4031 0.0000 0.0000 1701.8322 -83159.6298 312.6692 -83152.0111 -83152.7368 310.0108 -1.5546 -1.5546 55000000.0000 -1.4971 -1.4971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121000 -1.865 -0.66265 -0.0907504 -0.66265 -4.89489 -0.0129225 -0.0907504 -0.0129225 0.430682 GPRESSURE: 121000 -1.865 -0.66265 -0.0907504 -0.66265 -4.89489 -0.0129225 -0.0907504 -0.0129225 0.430682 PRESSAVG: 121000 -1.20885 -0.365873 0.183318 -0.365873 -3.96112 0.0727777 0.183318 0.0727777 0.397476 GPRESSAVG: 121000 -1.20885 -0.365873 0.183318 -0.365873 -3.96112 0.0727777 0.183318 0.0727777 0.397476 ENERGY: 121000 2347.2385 733.6775 0.0000 0.0000 -54245.8850 -33671.7018 0.0000 0.0000 1633.2257 -83203.4451 300.0645 -83189.1229 -83215.4622 309.6561 -2.1097 -2.1097 55000000.0000 -1.5908 -1.5908 PRESSURE: 122000 -0.831279 -0.161713 -0.633662 -0.161713 -4.18858 -0.675679 -0.633662 -0.675679 -0.149165 GPRESSURE: 122000 -0.831279 -0.161713 -0.633662 -0.161713 -4.18858 -0.675679 -0.633662 -0.675679 -0.149165 PRESSAVG: 122000 -1.15928 -0.321426 -0.11911 -0.321426 -4.26226 0.0431288 -0.11911 0.0431288 0.349064 GPRESSAVG: 122000 -1.15928 -0.321426 -0.11911 -0.321426 -4.26226 0.0431288 -0.11911 0.0431288 0.349064 ENERGY: 122000 2379.6182 718.9643 0.0000 0.0000 -54289.1314 -33646.6856 0.0000 0.0000 1670.3829 -83166.8515 306.8912 -83155.2332 -83172.2263 309.4664 -1.7230 -1.7230 55000000.0000 -1.6908 -1.6908 PRESSURE: 123000 -2.10959 -0.546643 -0.032482 -0.546643 -6.06737 0.150301 -0.032482 0.150301 -0.403239 GPRESSURE: 123000 -2.10959 -0.546643 -0.032482 -0.546643 -6.06737 0.150301 -0.032482 0.150301 -0.403239 PRESSAVG: 123000 -1.14233 -0.660375 -0.520783 -0.660375 -5.077 -0.449654 -0.520783 -0.449654 -0.10559 GPRESSAVG: 123000 -1.14233 -0.660375 -0.520783 -0.660375 -5.077 -0.449654 -0.520783 -0.449654 -0.10559 ENERGY: 123000 2359.9496 733.9045 0.0000 0.0000 -54331.8632 -33714.5537 0.0000 0.0000 1672.6950 -83279.8678 307.3160 -83273.6801 -83268.4731 309.7917 -2.8601 -2.8601 55000000.0000 -2.1083 -2.1083 PRESSURE: 124000 -1.07925 0.489036 -0.0734687 0.489036 -3.98728 -0.217027 -0.0734687 -0.217027 1.48669 GPRESSURE: 124000 -1.07925 0.489036 -0.0734687 0.489036 -3.98728 -0.217027 -0.0734687 -0.217027 1.48669 PRESSAVG: 124000 -1.247 -0.373577 -0.23997 -0.373577 -4.51397 -0.412212 -0.23997 -0.412212 0.0755609 GPRESSAVG: 124000 -1.247 -0.373577 -0.23997 -0.373577 -4.51397 -0.412212 -0.23997 -0.412212 0.0755609 ENERGY: 124000 2350.7587 763.5472 0.0000 0.0000 -54474.5595 -33636.3528 0.0000 0.0000 1678.7396 -83317.8668 308.4265 -83309.9717 -83313.3099 309.5927 -1.1933 -1.1933 55000000.0000 -1.8951 -1.8951 PRESSURE: 125000 -0.220031 -1.17688 0.72986 -1.17688 -5.93414 -0.764389 0.72986 -0.764389 -1.88955 GPRESSURE: 125000 -0.220031 -1.17688 0.72986 -1.17688 -5.93414 -0.764389 0.72986 -0.764389 -1.88955 PRESSAVG: 125000 -1.46818 -0.548623 0.0337932 -0.548623 -4.72486 -0.387069 0.0337932 -0.387069 0.323697 GPRESSAVG: 125000 -1.46818 -0.548623 0.0337932 -0.548623 -4.72486 -0.387069 0.0337932 -0.387069 0.323697 ENERGY: 125000 2397.2821 735.2503 0.0000 0.0000 -54488.9712 -33688.7187 0.0000 0.0000 1714.5485 -83330.6090 315.0055 -83322.8640 -83323.2857 310.2723 -2.6812 -2.6812 55000000.0000 -1.9564 -1.9564 PRESSURE: 126000 -2.49069 -0.919018 0.454712 -0.919018 -4.97455 -0.35821 0.454712 -0.35821 -0.250821 GPRESSURE: 126000 -2.49069 -0.919018 0.454712 -0.919018 -4.97455 -0.35821 0.454712 -0.35821 -0.250821 PRESSAVG: 126000 -1.41453 -0.487943 -0.111637 -0.487943 -4.54477 -0.528638 -0.111637 -0.528638 0.468211 GPRESSAVG: 126000 -1.41453 -0.487943 -0.111637 -0.487943 -4.54477 -0.528638 -0.111637 -0.528638 0.468211 ENERGY: 126000 2377.0021 766.1036 0.0000 0.0000 -54547.9325 -33700.3793 0.0000 0.0000 1734.4615 -83370.7446 318.6640 -83362.0478 -83368.9543 310.3805 -2.5720 -2.5720 55000000.0000 -1.8304 -1.8304 PRESSURE: 127000 -0.525449 -0.270786 -0.574992 -0.270786 -3.54063 -0.575606 -0.574992 -0.575606 -1.00309 GPRESSURE: 127000 -0.525449 -0.270786 -0.574992 -0.270786 -3.54063 -0.575606 -0.574992 -0.575606 -1.00309 PRESSAVG: 127000 -1.19511 -0.46366 0.113722 -0.46366 -5.09363 -0.341569 0.113722 -0.341569 -0.0470417 GPRESSAVG: 127000 -1.19511 -0.46366 0.113722 -0.46366 -5.09363 -0.341569 0.113722 -0.341569 -0.0470417 ENERGY: 127000 2380.5485 743.4628 0.0000 0.0000 -54596.8979 -33621.7317 0.0000 0.0000 1649.9543 -83444.6641 303.1379 -83433.4706 -83448.2878 310.0957 -1.6897 -1.6897 55000000.0000 -2.1119 -2.1119 PRESSURE: 128000 0.613921 -0.582169 0.843843 -0.582169 -3.49258 -1.10752 0.843843 -1.10752 0.63545 GPRESSURE: 128000 0.613921 -0.582169 0.843843 -0.582169 -3.49258 -1.10752 0.843843 -1.10752 0.63545 PRESSAVG: 128000 -0.655823 -0.318088 0.275295 -0.318088 -4.78552 -0.115274 0.275295 -0.115274 0.0614056 GPRESSAVG: 128000 -0.655823 -0.318088 0.275295 -0.318088 -4.78552 -0.115274 0.275295 -0.115274 0.0614056 ENERGY: 128000 2403.0088 738.9486 0.0000 0.0000 -54800.3606 -33623.0185 0.0000 0.0000 1663.3321 -83618.0896 305.5958 -83607.7464 -83621.4425 310.5115 -0.7477 -0.7477 55000000.0000 -1.7933 -1.7933 PRESSURE: 129000 -0.629298 -0.162657 0.106478 -0.162657 -4.7652 0.11583 0.106478 0.11583 0.711033 GPRESSURE: 129000 -0.629298 -0.162657 0.106478 -0.162657 -4.7652 0.11583 0.106478 0.11583 0.711033 PRESSAVG: 129000 -0.838069 -0.26105 0.103887 -0.26105 -4.33286 -0.17474 0.103887 -0.17474 0.130053 GPRESSAVG: 129000 -0.838069 -0.26105 0.103887 -0.26105 -4.33286 -0.17474 0.103887 -0.17474 0.130053 ENERGY: 129000 2491.3453 748.2452 0.0000 0.0000 -54739.9341 -33779.9947 0.0000 0.0000 1705.7824 -83574.5559 313.3949 -83577.0079 -83540.4681 310.0851 -1.5612 -1.5612 55000000.0000 -1.6803 -1.6803 PRESSURE: 130000 -0.750546 0.549807 -0.40314 0.549807 -4.89735 -1.17904 -0.40314 -1.17904 0.50431 GPRESSURE: 130000 -0.750546 0.549807 -0.40314 0.549807 -4.89735 -1.17904 -0.40314 -1.17904 0.50431 PRESSAVG: 130000 -0.689971 -0.280701 0.1249 -0.280701 -4.43466 0.13626 0.1249 0.13626 0.347857 GPRESSAVG: 130000 -0.689971 -0.280701 0.1249 -0.280701 -4.43466 0.13626 0.1249 0.13626 0.347857 TIMING: 130000 CPU: 1543.43, 0.0115972/step Wall: 1566.77, 0.0117402/step, 162.637 hours remaining, 11500 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 2440.1452 758.1046 0.0000 0.0000 -54744.4849 -33745.9361 0.0000 0.0000 1691.2983 -83600.8729 310.7339 -83598.4195 -83579.2684 310.3269 -1.7145 -1.7145 55000000.0000 -1.5923 -1.5923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131000 -1.36775 -1.13916 0.319248 -1.13916 -4.76138 -0.191471 0.319248 -0.191471 -0.593545 GPRESSURE: 131000 -1.36775 -1.13916 0.319248 -1.13916 -4.76138 -0.191471 0.319248 -0.191471 -0.593545 PRESSAVG: 131000 -0.23032 -0.431609 -0.0255226 -0.431609 -4.32645 0.0345718 -0.0255226 0.0345718 0.594534 GPRESSAVG: 131000 -0.23032 -0.431609 -0.0255226 -0.431609 -4.32645 0.0345718 -0.0255226 0.0345718 0.594534 ENERGY: 131000 2384.5999 754.9753 0.0000 0.0000 -54786.9974 -33723.9647 0.0000 0.0000 1686.4530 -83684.9339 309.8437 -83682.5464 -83662.7617 309.7532 -2.2409 -2.2409 55000000.0000 -1.3207 -1.3207 PRESSURE: 132000 -1.78677 -0.722737 0.959556 -0.722737 -3.1606 -0.885656 0.959556 -0.885656 0.412203 GPRESSURE: 132000 -1.78677 -0.722737 0.959556 -0.722737 -3.1606 -0.885656 0.959556 -0.885656 0.412203 PRESSAVG: 132000 -0.477679 -0.393767 0.153545 -0.393767 -4.62605 -0.14462 0.153545 -0.14462 0.0407525 GPRESSAVG: 132000 -0.477679 -0.393767 0.153545 -0.393767 -4.62605 -0.14462 0.153545 -0.14462 0.0407525 ENERGY: 132000 2358.6527 763.1351 0.0000 0.0000 -54717.8571 -33767.5204 0.0000 0.0000 1648.4647 -83715.1250 302.8642 -83708.2615 -83704.8177 309.9094 -1.5117 -1.5117 55000000.0000 -1.6877 -1.6877 PRESSURE: 133000 -0.799332 -0.592883 0.410837 -0.592883 -5.50745 -0.5813 0.410837 -0.5813 -1.37195 GPRESSURE: 133000 -0.799332 -0.592883 0.410837 -0.592883 -5.50745 -0.5813 0.410837 -0.5813 -1.37195 PRESSAVG: 133000 -0.519548 -0.376109 0.0432346 -0.376109 -4.47449 0.0412167 0.0432346 0.0412167 0.0905048 GPRESSAVG: 133000 -0.519548 -0.376109 0.0432346 -0.376109 -4.47449 0.0412167 0.0432346 0.0412167 0.0905048 ENERGY: 133000 2395.6829 753.2399 0.0000 0.0000 -54708.5617 -33798.5562 0.0000 0.0000 1745.2555 -83612.9397 320.6471 -83602.6497 -83616.2443 310.2221 -2.5596 -2.5596 55000000.0000 -1.6345 -1.6345 PRESSURE: 134000 0.0690278 -0.0750873 -0.0101161 -0.0750873 -5.8817 0.475985 -0.0101161 0.475985 -0.993204 GPRESSURE: 134000 0.0690278 -0.0750873 -0.0101161 -0.0750873 -5.8817 0.475985 -0.0101161 0.475985 -0.993204 PRESSAVG: 134000 -0.379479 -0.342055 -0.0663583 -0.342055 -4.76066 0.0869951 -0.0663583 0.0869951 -0.102988 GPRESSAVG: 134000 -0.379479 -0.342055 -0.0663583 -0.342055 -4.76066 0.0869951 -0.0663583 0.0869951 -0.102988 ENERGY: 134000 2420.1002 756.4396 0.0000 0.0000 -54754.3823 -33779.5539 0.0000 0.0000 1688.6284 -83668.7680 310.2433 -83662.8564 -83655.8089 309.8770 -2.2686 -2.2686 55000000.0000 -1.7477 -1.7477 PRESSURE: 135000 -0.163724 0.233908 0.135325 0.233908 -5.00252 -0.341417 0.135325 -0.341417 0.133724 GPRESSURE: 135000 -0.163724 0.233908 0.135325 0.233908 -5.00252 -0.341417 0.135325 -0.341417 0.133724 PRESSAVG: 135000 0.336697 0.242939 0.182392 0.242939 -4.32367 -0.00737694 0.182392 -0.00737694 0.191633 GPRESSAVG: 135000 0.336697 0.242939 0.182392 0.242939 -4.32367 -0.00737694 0.182392 -0.00737694 0.191633 ENERGY: 135000 2423.5744 751.4273 0.0000 0.0000 -54662.5374 -33839.7768 0.0000 0.0000 1683.6473 -83643.6652 309.3282 -83638.2236 -83631.4970 309.8867 -1.6775 -1.6775 55000000.0000 -1.2651 -1.2651 PRESSURE: 136000 0.536353 0.0743978 -0.0133576 0.0743978 -3.057 -0.249548 -0.0133576 -0.249548 -0.29998 GPRESSURE: 136000 0.536353 0.0743978 -0.0133576 0.0743978 -3.057 -0.249548 -0.0133576 -0.249548 -0.29998 PRESSAVG: 136000 -0.125479 0.0623935 0.277362 0.0623935 -4.54384 0.2195 0.277362 0.2195 0.107153 GPRESSAVG: 136000 -0.125479 0.0623935 0.277362 0.0623935 -4.54384 0.2195 0.277362 0.2195 0.107153 ENERGY: 136000 2466.7372 696.0998 0.0000 0.0000 -54878.4843 -33642.0169 0.0000 0.0000 1672.6844 -83684.9798 307.3140 -83673.8437 -83689.1878 309.8729 -0.9402 -0.9402 55000000.0000 -1.5207 -1.5207 PRESSURE: 137000 -0.572626 -0.195694 -0.090317 -0.195694 -4.92978 -0.254424 -0.090317 -0.254424 -0.997932 GPRESSURE: 137000 -0.572626 -0.195694 -0.090317 -0.195694 -4.92978 -0.254424 -0.090317 -0.254424 -0.997932 PRESSAVG: 137000 -0.266553 -0.378103 0.148143 -0.378103 -4.52602 -0.0586852 0.148143 -0.0586852 -0.0160626 GPRESSAVG: 137000 -0.266553 -0.378103 0.148143 -0.378103 -4.52602 -0.0586852 0.148143 -0.0586852 -0.0160626 ENERGY: 137000 2411.5411 732.2765 0.0000 0.0000 -54745.3721 -33718.3633 0.0000 0.0000 1625.9487 -83693.9691 298.7275 -83674.7920 -83721.5433 309.7114 -2.1668 -2.1668 55000000.0000 -1.6029 -1.6029 PRESSURE: 138000 0.060563 -0.408465 0.912439 -0.408465 -5.08146 -0.59729 0.912439 -0.59729 0.778055 GPRESSURE: 138000 0.060563 -0.408465 0.912439 -0.408465 -5.08146 -0.59729 0.912439 -0.59729 0.778055 PRESSAVG: 138000 -0.0435792 -0.248483 -0.0155717 -0.248483 -4.48572 -0.0691929 -0.0155717 -0.0691929 0.137952 GPRESSAVG: 138000 -0.0435792 -0.248483 -0.0155717 -0.248483 -4.48572 -0.0691929 -0.0155717 -0.0691929 0.137952 ENERGY: 138000 2426.7189 716.6279 0.0000 0.0000 -54868.1739 -33686.4445 0.0000 0.0000 1677.1632 -83734.1084 308.1369 -83729.2531 -83717.9693 310.4422 -1.4143 -1.4143 55000000.0000 -1.4638 -1.4638 PRESSURE: 139000 -0.749883 -0.242592 -0.299304 -0.242592 -5.11247 -0.149615 -0.299304 -0.149615 -0.0722873 GPRESSURE: 139000 -0.749883 -0.242592 -0.299304 -0.242592 -5.11247 -0.149615 -0.299304 -0.149615 -0.0722873 PRESSAVG: 139000 -0.180774 -0.512444 -0.104361 -0.512444 -4.5608 0.215362 -0.104361 0.215362 0.18087 GPRESSAVG: 139000 -0.180774 -0.512444 -0.104361 -0.512444 -4.5608 0.215362 -0.104361 0.215362 0.18087 ENERGY: 139000 2439.0239 746.4437 0.0000 0.0000 -54836.1037 -33757.1188 0.0000 0.0000 1686.4369 -83721.3180 309.8407 -83720.2926 -83695.4935 310.1550 -1.9782 -1.9782 55000000.0000 -1.5202 -1.5202 PRESSURE: 140000 -0.684255 -0.355381 -0.704953 -0.355381 -5.77139 -0.182858 -0.704953 -0.182858 -0.975697 GPRESSURE: 140000 -0.684255 -0.355381 -0.704953 -0.355381 -5.77139 -0.182858 -0.704953 -0.182858 -0.975697 PRESSAVG: 140000 -0.0921276 -0.645704 -0.321202 -0.645704 -5.06802 0.298919 -0.321202 0.298919 -0.21826 GPRESSAVG: 140000 -0.0921276 -0.645704 -0.321202 -0.645704 -5.06802 0.298919 -0.321202 0.298919 -0.21826 TIMING: 140000 CPU: 1659.64, 0.0116214/step Wall: 1683.9, 0.0117128/step, 162.225 hours remaining, 11504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 2468.7027 725.0478 0.0000 0.0000 -54791.3000 -33761.1377 0.0000 0.0000 1643.3767 -83715.3105 301.9294 -83711.5783 -83696.8518 309.6959 -2.4771 -2.4771 55000000.0000 -1.7928 -1.7928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 141000 -0.292506 -0.219341 -0.0203903 -0.219341 -5.44218 0.662248 -0.0203903 0.662248 -0.693167 GPRESSURE: 141000 -0.292506 -0.219341 -0.0203903 -0.219341 -5.44218 0.662248 -0.0203903 0.662248 -0.693167 PRESSAVG: 141000 0.079705 -0.418421 0.101145 -0.418421 -4.84858 -0.0167455 0.101145 -0.0167455 0.329292 GPRESSAVG: 141000 0.079705 -0.418421 0.101145 -0.418421 -4.84858 -0.0167455 0.101145 -0.0167455 0.329292 ENERGY: 141000 2462.0426 755.0808 0.0000 0.0000 -54847.5819 -33750.2668 0.0000 0.0000 1711.6869 -83669.0384 314.4797 -83664.5736 -83653.7266 310.0438 -2.1426 -2.1426 55000000.0000 -1.4799 -1.4799 PRESSURE: 142000 -1.39982 0.740561 -0.177185 0.740561 -6.50041 -0.398916 -0.177185 -0.398916 -2.50496 GPRESSURE: 142000 -1.39982 0.740561 -0.177185 0.740561 -6.50041 -0.398916 -0.177185 -0.398916 -2.50496 PRESSAVG: 142000 -0.717198 -0.126578 -0.176466 -0.126578 -4.95929 -0.159524 -0.176466 -0.159524 -0.0753151 GPRESSAVG: 142000 -0.717198 -0.126578 -0.176466 -0.126578 -4.95929 -0.159524 -0.176466 -0.159524 -0.0753151 ENERGY: 142000 2423.3275 729.5740 0.0000 0.0000 -54759.4723 -33779.3820 0.0000 0.0000 1703.3629 -83682.5900 312.9504 -83678.7422 -83664.6193 309.8906 -3.4684 -3.4684 55000000.0000 -1.9173 -1.9173 PRESSURE: 143000 1.45174 0.850329 -0.315242 0.850329 -4.90981 0.0347464 -0.315242 0.0347464 -0.0832259 GPRESSURE: 143000 1.45174 0.850329 -0.315242 0.850329 -4.90981 0.0347464 -0.315242 0.0347464 -0.0832259 PRESSAVG: 143000 -0.18163 0.156997 -0.348279 0.156997 -5.36448 0.131887 -0.348279 0.131887 -0.371264 GPRESSAVG: 143000 -0.18163 0.156997 -0.348279 0.156997 -5.36448 0.131887 -0.348279 0.131887 -0.371264 ENERGY: 143000 2372.5903 739.8081 0.0000 0.0000 -54730.0332 -33782.8803 0.0000 0.0000 1668.0157 -83732.4994 306.4563 -83715.4863 -83754.6360 310.3308 -1.1804 -1.1804 55000000.0000 -1.9725 -1.9725 PRESSURE: 144000 -0.221327 0.484715 0.227741 0.484715 -5.23664 0.0323253 0.227741 0.0323253 1.41741 GPRESSURE: 144000 -0.221327 0.484715 0.227741 0.484715 -5.23664 0.0323253 0.227741 0.0323253 1.41741 PRESSAVG: 144000 -0.408912 0.265125 -0.310657 0.265125 -5.2985 0.030383 -0.310657 0.030383 0.19588 GPRESSAVG: 144000 -0.408912 0.265125 -0.310657 0.265125 -5.2985 0.030383 -0.310657 0.030383 0.19588 ENERGY: 144000 2465.6294 721.2287 0.0000 0.0000 -54852.0059 -33685.3650 0.0000 0.0000 1689.2817 -83661.2311 310.3634 -83645.4468 -83678.8675 309.7900 -1.3469 -1.3469 55000000.0000 -1.8372 -1.8372 PRESSURE: 145000 0.77376 -0.0503848 -0.36422 -0.0503848 -5.14578 0.189518 -0.36422 0.189518 0.277626 GPRESSURE: 145000 0.77376 -0.0503848 -0.36422 -0.0503848 -5.14578 0.189518 -0.36422 0.189518 0.277626 PRESSAVG: 145000 -0.997689 0.137881 0.147436 0.137881 -5.97163 -0.212099 0.147436 -0.212099 -0.138357 GPRESSAVG: 145000 -0.997689 0.137881 0.147436 0.137881 -5.97163 -0.212099 0.147436 -0.212099 -0.138357 ENERGY: 145000 2449.4494 716.2741 0.0000 0.0000 -54799.4913 -33762.4858 0.0000 0.0000 1637.7535 -83758.5001 300.8963 -83752.3941 -83746.7741 310.0363 -1.3648 -1.3648 55000000.0000 -2.3692 -2.3692 PRESSURE: 146000 -0.790655 -0.508185 0.368468 -0.508185 -6.15562 -0.587094 0.368468 -0.587094 -0.114884 GPRESSURE: 146000 -0.790655 -0.508185 0.368468 -0.508185 -6.15562 -0.587094 0.368468 -0.587094 -0.114884 PRESSAVG: 146000 -0.887532 0.185441 0.0088 0.185441 -5.29894 -0.299248 0.0088 -0.299248 0.307653 GPRESSAVG: 146000 -0.887532 0.185441 0.0088 0.185441 -5.29894 -0.299248 0.0088 -0.299248 0.307653 ENERGY: 146000 2436.4197 718.9733 0.0000 0.0000 -54751.5226 -33807.7299 0.0000 0.0000 1698.4120 -83705.4475 312.0408 -83697.3515 -83702.4771 309.6527 -2.3537 -2.3537 55000000.0000 -1.9596 -1.9596 PRESSURE: 147000 0.121015 0.0804432 -0.0543817 0.0804432 -6.17364 0.356685 -0.0543817 0.356685 1.31015 GPRESSURE: 147000 0.121015 0.0804432 -0.0543817 0.0804432 -6.17364 0.356685 -0.0543817 0.356685 1.31015 PRESSAVG: 147000 -0.507505 0.333406 0.174723 0.333406 -5.44988 0.150112 0.174723 0.150112 0.00142446 GPRESSAVG: 147000 -0.507505 0.333406 0.174723 0.333406 -5.44988 0.150112 0.174723 0.150112 0.00142446 ENERGY: 147000 2369.8991 717.5264 0.0000 0.0000 -54833.5712 -33695.4022 0.0000 0.0000 1652.0797 -83789.4682 303.5284 -83784.3590 -83772.5132 310.3870 -1.5808 -1.5808 55000000.0000 -1.9853 -1.9853 PRESSURE: 148000 1.26586 0.176359 -0.208613 0.176359 -5.60228 0.217059 -0.208613 0.217059 0.189916 GPRESSURE: 148000 1.26586 0.176359 -0.208613 0.176359 -5.60228 0.217059 -0.208613 0.217059 0.189916 PRESSAVG: 148000 0.201393 0.294365 0.0985182 0.294365 -5.2566 -0.0696211 0.0985182 -0.0696211 0.104516 GPRESSAVG: 148000 0.201393 0.294365 0.0985182 0.294365 -5.2566 -0.0696211 0.0985182 -0.0696211 0.104516 ENERGY: 148000 2415.3837 725.0202 0.0000 0.0000 -54885.6474 -33591.4189 0.0000 0.0000 1666.8953 -83669.7671 306.2504 -83663.8015 -83660.1142 310.4587 -1.3822 -1.3822 55000000.0000 -1.6502 -1.6502 PRESSURE: 149000 -0.520378 -0.33439 0.0943175 -0.33439 -4.27675 -0.374724 0.0943175 -0.374724 0.687816 GPRESSURE: 149000 -0.520378 -0.33439 0.0943175 -0.33439 -4.27675 -0.374724 0.0943175 -0.374724 0.687816 PRESSAVG: 149000 -0.0693847 0.214294 0.182942 0.214294 -5.28443 -0.102285 0.182942 -0.102285 -0.0873856 GPRESSAVG: 149000 -0.0693847 0.214294 0.182942 0.214294 -5.28443 -0.102285 0.182942 -0.102285 -0.0873856 ENERGY: 149000 2442.3586 718.7791 0.0000 0.0000 -54907.4200 -33626.9610 0.0000 0.0000 1707.3360 -83665.9072 313.6804 -83655.6641 -83666.1882 309.1081 -1.3698 -1.3698 55000000.0000 -1.8137 -1.8137 PRESSURE: 150000 -0.504615 0.440259 0.259679 0.440259 -7.23421 -0.363578 0.259679 -0.363578 0.380567 GPRESSURE: 150000 -0.504615 0.440259 0.259679 0.440259 -7.23421 -0.363578 0.259679 -0.363578 0.380567 PRESSAVG: 150000 -0.134577 -0.0951027 0.211302 -0.0951027 -5.46263 -0.249519 0.211302 -0.249519 -0.0164693 GPRESSAVG: 150000 -0.134577 -0.0951027 0.211302 -0.0951027 -5.46263 -0.249519 0.211302 -0.249519 -0.0164693 TIMING: 150000 CPU: 1776.46, 0.0116819/step Wall: 1802.87, 0.0118967/step, 164.74 hours remaining, 11504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 2462.7744 749.8972 0.0000 0.0000 -54874.3234 -33779.8321 0.0000 0.0000 1627.1373 -83814.3466 298.9459 -83808.6116 -83800.6803 309.6063 -2.4528 -2.4528 55000000.0000 -1.8712 -1.8712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 -0.275055 -0.487792 -0.198484 -0.487792 -5.40169 -0.420991 -0.198484 -0.420991 0.82456 GPRESSURE: 151000 -0.275055 -0.487792 -0.198484 -0.487792 -5.40169 -0.420991 -0.198484 -0.420991 0.82456 PRESSAVG: 151000 0.195012 -0.00612872 -0.110449 -0.00612872 -5.2775 0.076161 -0.110449 0.076161 0.0290638 GPRESSAVG: 151000 0.195012 -0.00612872 -0.110449 -0.00612872 -5.2775 0.076161 -0.110449 0.076161 0.0290638 ENERGY: 151000 2461.2171 742.8875 0.0000 0.0000 -54860.7549 -33783.2822 0.0000 0.0000 1648.9457 -83790.9868 302.9526 -83779.5982 -83794.5579 309.8193 -1.6174 -1.6174 55000000.0000 -1.6845 -1.6845 PRESSURE: 152000 -0.593901 0.157141 -0.191482 0.157141 -5.77084 -0.303197 -0.191482 -0.303197 -0.483099 GPRESSURE: 152000 -0.593901 0.157141 -0.191482 0.157141 -5.77084 -0.303197 -0.191482 -0.303197 -0.483099 PRESSAVG: 152000 -0.187918 0.0701725 -0.126652 0.0701725 -5.00988 0.235464 -0.126652 0.235464 0.090853 GPRESSAVG: 152000 -0.187918 0.0701725 -0.126652 0.0701725 -5.00988 0.235464 -0.126652 0.235464 0.090853 ENERGY: 152000 2414.0334 770.5622 0.0000 0.0000 -54862.6243 -33739.3326 0.0000 0.0000 1656.9951 -83760.3662 304.4315 -83754.9025 -83746.3824 310.0825 -2.2826 -2.2826 55000000.0000 -1.7023 -1.7023 PRESSURE: 153000 0.0137917 -0.00206525 0.249313 -0.00206525 -5.99206 0.00493514 0.249313 0.00493514 -2.23497 GPRESSURE: 153000 0.0137917 -0.00206525 0.249313 -0.00206525 -5.99206 0.00493514 0.249313 0.00493514 -2.23497 PRESSAVG: 153000 -0.545595 -0.0344666 -0.0736842 -0.0344666 -5.0686 0.00721424 -0.0736842 0.00721424 0.0182382 GPRESSAVG: 153000 -0.545595 -0.0344666 -0.0736842 -0.0344666 -5.0686 0.00721424 -0.0736842 0.00721424 0.0182382 ENERGY: 153000 2469.8675 716.1327 0.0000 0.0000 -54781.1207 -33831.4241 0.0000 0.0000 1717.2787 -83709.2659 315.5071 -83706.4851 -83688.6954 309.6057 -2.7377 -2.7377 55000000.0000 -1.8653 -1.8653 PRESSURE: 154000 -0.0503174 0.579817 0.354352 0.579817 -3.767 -0.856478 0.354352 -0.856478 1.16935 GPRESSURE: 154000 -0.0503174 0.579817 0.354352 0.579817 -3.767 -0.856478 0.354352 -0.856478 1.16935 PRESSAVG: 154000 -0.206482 0.00838988 -0.0367134 0.00838988 -4.95627 -0.0646759 -0.0367134 -0.0646759 -0.365939 GPRESSAVG: 154000 -0.206482 0.00838988 -0.0367134 0.00838988 -4.95627 -0.0646759 -0.0367134 -0.0646759 -0.365939 ENERGY: 154000 2440.8723 705.3056 0.0000 0.0000 -54793.9309 -33847.0625 0.0000 0.0000 1684.5146 -83810.3009 309.4875 -83799.7650 -83811.4677 311.1377 -0.8827 -0.8827 55000000.0000 -1.8429 -1.8429 PRESSURE: 155000 -1.4604 -0.650099 0.435676 -0.650099 -4.19089 0.159616 0.435676 0.159616 -0.167154 GPRESSURE: 155000 -1.4604 -0.650099 0.435676 -0.650099 -4.19089 0.159616 0.435676 0.159616 -0.167154 PRESSAVG: 155000 0.0790308 0.233723 -0.00355745 0.233723 -4.82764 0.282797 -0.00355745 0.282797 -0.01401 GPRESSAVG: 155000 0.0790308 0.233723 -0.00355745 0.233723 -4.82764 0.282797 -0.00355745 0.282797 -0.01401 ENERGY: 155000 2449.4096 718.1352 0.0000 0.0000 -54851.0139 -33743.2057 0.0000 0.0000 1628.7607 -83797.9141 299.2441 -83793.2395 -83782.1657 310.0312 -1.9395 -1.9395 55000000.0000 -1.5875 -1.5875 PRESSURE: 156000 -0.8264 -0.22476 -0.341379 -0.22476 -5.93975 -0.670485 -0.341379 -0.670485 -0.34315 GPRESSURE: 156000 -0.8264 -0.22476 -0.341379 -0.22476 -5.93975 -0.670485 -0.341379 -0.670485 -0.34315 PRESSAVG: 156000 -0.25947 -0.317387 -0.0897787 -0.317387 -5.00304 0.0760491 -0.0897787 0.0760491 -0.100207 GPRESSAVG: 156000 -0.25947 -0.317387 -0.0897787 -0.317387 -5.00304 0.0760491 -0.0897787 0.0760491 -0.100207 ENERGY: 156000 2461.9465 758.0982 0.0000 0.0000 -54883.1372 -33796.1946 0.0000 0.0000 1680.5506 -83778.7365 308.7592 -83768.6848 -83778.0302 309.5172 -2.3698 -2.3698 55000000.0000 -1.7876 -1.7876 PRESSURE: 157000 0.554141 -1.13872 1.53672 -1.13872 -4.56192 0.645199 1.53672 0.645199 1.93976 GPRESSURE: 157000 0.554141 -1.13872 1.53672 -1.13872 -4.56192 0.645199 1.53672 0.645199 1.93976 PRESSAVG: 157000 -0.248334 0.00473483 0.0201455 0.00473483 -4.50417 0.209838 0.0201455 0.209838 -0.262287 GPRESSAVG: 157000 -0.248334 0.00473483 0.0201455 0.00473483 -4.50417 0.209838 0.0201455 0.209838 -0.262287 ENERGY: 157000 2492.2523 751.2910 0.0000 0.0000 -54844.5051 -33785.0371 0.0000 0.0000 1670.2645 -83715.7344 306.8694 -83712.1317 -83697.9209 309.9992 -0.6893 -0.6893 55000000.0000 -1.6716 -1.6716 PRESSURE: 158000 -0.2562 -0.867837 0.719487 -0.867837 -3.56264 0.774396 0.719487 0.774396 -0.865658 GPRESSURE: 158000 -0.2562 -0.867837 0.719487 -0.867837 -3.56264 0.774396 0.719487 0.774396 -0.865658 PRESSAVG: 158000 0.0512279 -0.156947 0.0462379 -0.156947 -4.28827 0.452446 0.0462379 0.452446 -0.0563508 GPRESSAVG: 158000 0.0512279 -0.156947 0.0462379 -0.156947 -4.28827 0.452446 0.0462379 0.452446 -0.0563508 ENERGY: 158000 2413.9084 713.7225 0.0000 0.0000 -54780.5792 -33778.7991 0.0000 0.0000 1642.6610 -83789.0864 301.7980 -83785.8745 -83767.0660 309.7676 -1.5615 -1.5615 55000000.0000 -1.4311 -1.4311 PRESSURE: 159000 0.990315 -1.08478 -0.202208 -1.08478 -4.78834 0.136095 -0.202208 0.136095 -0.876974 GPRESSURE: 159000 0.990315 -1.08478 -0.202208 -1.08478 -4.78834 0.136095 -0.202208 0.136095 -0.876974 PRESSAVG: 159000 0.231785 -0.39211 0.311746 -0.39211 -4.53204 0.166391 0.311746 0.166391 -0.0485211 GPRESSAVG: 159000 0.231785 -0.39211 0.311746 -0.39211 -4.53204 0.166391 0.311746 0.166391 -0.0485211 ENERGY: 159000 2449.8930 733.8241 0.0000 0.0000 -54801.4836 -33785.2821 0.0000 0.0000 1692.7069 -83710.3416 310.9926 -83701.9468 -83707.9553 310.3855 -1.5583 -1.5583 55000000.0000 -1.4496 -1.4496 PRESSURE: 160000 0.793264 -0.122559 -0.0688754 -0.122559 -4.17268 -0.549052 -0.0688754 -0.549052 -0.159225 GPRESSURE: 160000 0.793264 -0.122559 -0.0688754 -0.122559 -4.17268 -0.549052 -0.0688754 -0.549052 -0.159225 PRESSAVG: 160000 0.612407 0.515522 -0.0707176 0.515522 -4.55608 0.156297 -0.0707176 0.156297 0.171997 GPRESSAVG: 160000 0.612407 0.515522 -0.0707176 0.515522 -4.55608 0.156297 -0.0707176 0.156297 0.171997 TIMING: 160000 CPU: 1892.73, 0.0116269/step Wall: 1920.12, 0.0117258/step, 162.341 hours remaining, 11504 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 2404.9331 734.5247 0.0000 0.0000 -54931.4061 -33649.3351 0.0000 0.0000 1725.3504 -83715.9330 316.9901 -83714.0675 -83693.4233 309.7612 -1.1795 -1.1795 55000000.0000 -1.2572 -1.2572 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 161000 -0.8657 -0.667557 -0.11393 -0.667557 -5.42775 -0.193002 -0.11393 -0.193002 0.0357215 GPRESSURE: 161000 -0.8657 -0.667557 -0.11393 -0.667557 -5.42775 -0.193002 -0.11393 -0.193002 0.0357215 PRESSAVG: 161000 0.104918 -0.192082 0.061324 -0.192082 -5.05487 -0.0597122 0.061324 -0.0597122 0.355069 GPRESSAVG: 161000 0.104918 -0.192082 0.061324 -0.192082 -5.05487 -0.0597122 0.061324 -0.0597122 0.355069 ENERGY: 161000 2497.4445 735.4622 0.0000 0.0000 -54845.0600 -33858.6291 0.0000 0.0000 1670.8678 -83799.9146 306.9803 -83795.0162 -83784.2038 309.3789 -2.0859 -2.0859 55000000.0000 -1.5316 -1.5316 PRESSURE: 162000 -0.0718483 -0.078353 0.294799 -0.078353 -4.81746 -0.0630302 0.294799 -0.0630302 -0.180333 GPRESSURE: 162000 -0.0718483 -0.078353 0.294799 -0.078353 -4.81746 -0.0630302 0.294799 -0.0630302 -0.180333 PRESSAVG: 162000 -0.248005 -0.473896 0.00590512 -0.473896 -5.53146 -0.232002 0.00590512 -0.232002 -0.101794 GPRESSAVG: 162000 -0.248005 -0.473896 0.00590512 -0.473896 -5.53146 -0.232002 0.00590512 -0.232002 -0.101794 ENERGY: 162000 2439.6860 714.6371 0.0000 0.0000 -54825.1613 -33763.4646 0.0000 0.0000 1770.6477 -83663.6551 325.3123 -83660.4701 -83646.0088 310.2610 -1.6899 -1.6899 55000000.0000 -1.9604 -1.9604 PRESSURE: 163000 0.568982 -0.184832 -0.585598 -0.184832 -5.82435 -1.31847 -0.585598 -1.31847 -0.689929 GPRESSURE: 163000 0.568982 -0.184832 -0.585598 -0.184832 -5.82435 -1.31847 -0.585598 -1.31847 -0.689929 PRESSAVG: 163000 -0.354123 -0.289247 -0.413222 -0.289247 -5.2196 -0.0845584 -0.413222 -0.0845584 0.261812 GPRESSAVG: 163000 -0.354123 -0.289247 -0.413222 -0.289247 -5.2196 -0.0845584 -0.413222 -0.0845584 0.261812 ENERGY: 163000 2446.9180 743.8145 0.0000 0.0000 -54834.6060 -33818.6501 0.0000 0.0000 1723.1115 -83739.4121 316.5787 -83731.6891 -83734.4075 309.6596 -1.9818 -1.9818 55000000.0000 -1.7706 -1.7706 PRESSURE: 164000 0.922034 -0.425488 -0.34542 -0.425488 -3.43109 0.466091 -0.34542 0.466091 0.833978 GPRESSURE: 164000 0.922034 -0.425488 -0.34542 -0.425488 -3.43109 0.466091 -0.34542 0.466091 0.833978 PRESSAVG: 164000 0.028003 -0.308998 -0.0374036 -0.308998 -4.88253 -0.0301424 -0.0374036 -0.0301424 0.240389 GPRESSAVG: 164000 0.028003 -0.308998 -0.0374036 -0.308998 -4.88253 -0.0301424 -0.0374036 -0.0301424 0.240389 ENERGY: 164000 2497.8561 720.1185 0.0000 0.0000 -54908.5685 -33754.5755 0.0000 0.0000 1647.6184 -83797.5510 302.7088 -83784.4290 -83805.0277 310.9499 -0.5584 -0.5584 55000000.0000 -1.5380 -1.5380 PRESSURE: 165000 0.543831 0.97666 0.0655032 0.97666 -5.47977 -0.00665494 0.0655032 -0.00665494 0.82892 GPRESSURE: 165000 0.543831 0.97666 0.0655032 0.97666 -5.47977 -0.00665494 0.0655032 -0.00665494 0.82892 PRESSAVG: 165000 -0.16194 -0.568687 -0.159617 -0.568687 -5.08611 -0.0321013 -0.159617 -0.0321013 0.0415071 GPRESSAVG: 165000 -0.16194 -0.568687 -0.159617 -0.568687 -5.08611 -0.0321013 -0.159617 -0.0321013 0.0415071 ENERGY: 165000 2465.9343 727.7842 0.0000 0.0000 -54798.2137 -33881.7528 0.0000 0.0000 1665.1692 -83821.0787 305.9333 -83809.0233 -83825.8725 310.2062 -1.3690 -1.3690 55000000.0000 -1.7355 -1.7355 PRESSURE: 166000 0.392852 0.164707 -1.09311 0.164707 -4.72021 -0.215426 -1.09311 -0.215426 0.275271 GPRESSURE: 166000 0.392852 0.164707 -1.09311 0.164707 -4.72021 -0.215426 -1.09311 -0.215426 0.275271 PRESSAVG: 166000 -0.874777 -0.0092785 -0.254039 -0.0092785 -4.78892 0.214731 -0.254039 0.214731 -0.0401924 GPRESSAVG: 166000 -0.874777 -0.0092785 -0.254039 -0.0092785 -4.78892 0.214731 -0.254039 0.214731 -0.0401924 ENERGY: 166000 2447.8698 731.1309 0.0000 0.0000 -54866.8383 -33756.7774 0.0000 0.0000 1705.8595 -83738.7556 313.4091 -83734.3694 -83723.3216 310.4093 -1.3507 -1.3507 55000000.0000 -1.9013 -1.9013 PRESSURE: 167000 0.107427 -0.119819 -0.507689 -0.119819 -4.83112 0.783981 -0.507689 0.783981 0.925092 GPRESSURE: 167000 0.107427 -0.119819 -0.507689 -0.119819 -4.83112 0.783981 -0.507689 0.783981 0.925092 PRESSAVG: 167000 -0.40602 0.0982875 -0.445656 0.0982875 -4.83977 0.106851 -0.445656 0.106851 0.0601887 GPRESSAVG: 167000 -0.40602 0.0982875 -0.445656 0.0982875 -4.83977 0.106851 -0.445656 0.106851 0.0601887 ENERGY: 167000 2476.5912 781.0310 0.0000 0.0000 -54993.7031 -33791.0243 0.0000 0.0000 1677.3518 -83849.7534 308.1715 -83839.8971 -83847.5618 309.5220 -1.2662 -1.2662 55000000.0000 -1.7285 -1.7285 PRESSURE: 168000 -1.36184 -0.731564 -0.122888 -0.731564 -4.00573 1.56822 -0.122888 1.56822 -1.45112 GPRESSURE: 168000 -1.36184 -0.731564 -0.122888 -0.731564 -4.00573 1.56822 -0.122888 1.56822 -1.45112 PRESSAVG: 168000 -0.096032 -0.200154 -0.323085 -0.200154 -4.97138 0.114318 -0.323085 0.114318 0.323322 GPRESSAVG: 168000 -0.096032 -0.200154 -0.323085 -0.200154 -4.97138 0.114318 -0.323085 0.114318 0.323322 ENERGY: 168000 2591.2068 724.5924 0.0000 0.0000 -54927.9260 -33915.2665 0.0000 0.0000 1646.7588 -83880.6346 302.5508 -83863.8669 -83899.8579 310.0224 -2.2729 -2.2729 55000000.0000 -1.5814 -1.5814 PRESSURE: 169000 0.733719 0.298252 -0.109214 0.298252 -2.94407 0.433065 -0.109214 0.433065 0.246832 GPRESSURE: 169000 0.733719 0.298252 -0.109214 0.298252 -2.94407 0.433065 -0.109214 0.433065 0.246832 PRESSAVG: 169000 0.452666 0.140898 -0.258265 0.140898 -4.23454 0.0393619 -0.258265 0.0393619 0.0782774 GPRESSAVG: 169000 0.452666 0.140898 -0.258265 0.140898 -4.23454 0.0393619 -0.258265 0.0393619 0.0782774 ENERGY: 169000 2500.5038 737.2731 0.0000 0.0000 -54989.5480 -33760.1611 0.0000 0.0000 1685.2349 -83826.6973 309.6198 -83812.6274 -83837.8148 310.4450 -0.6545 -0.6545 55000000.0000 -1.2345 -1.2345 PRESSURE: 170000 0.0251522 -0.401827 -0.416231 -0.401827 -3.49034 -0.187501 -0.416231 -0.187501 0.42219 GPRESSURE: 170000 0.0251522 -0.401827 -0.416231 -0.401827 -3.49034 -0.187501 -0.416231 -0.187501 0.42219 PRESSAVG: 170000 0.733992 0.200381 -0.112964 0.200381 -4.17685 0.225792 -0.112964 0.225792 0.213664 GPRESSAVG: 170000 0.733992 0.200381 -0.112964 0.200381 -4.17685 0.225792 -0.112964 0.225792 0.213664 TIMING: 170000 CPU: 2009.35, 0.0116618/step Wall: 2038, 0.0117878/step, 163.166 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 2462.9854 755.0431 0.0000 0.0000 -54827.0044 -33937.5988 0.0000 0.0000 1675.8542 -83870.7205 307.8964 -83862.2993 -83864.9632 310.4923 -1.0143 -1.0143 55000000.0000 -1.0764 -1.0764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 -0.355621 0.871751 0.0244296 0.871751 -4.60631 -0.268149 0.0244296 -0.268149 1.54061 GPRESSURE: 171000 -0.355621 0.871751 0.0244296 0.871751 -4.60631 -0.268149 0.0244296 -0.268149 1.54061 PRESSAVG: 171000 -0.0826636 0.136936 -0.127233 0.136936 -4.62531 0.0520742 -0.127233 0.0520742 0.092812 GPRESSAVG: 171000 -0.0826636 0.136936 -0.127233 0.136936 -4.62531 0.0520742 -0.127233 0.0520742 0.092812 ENERGY: 171000 2506.4695 716.5830 0.0000 0.0000 -54857.7191 -33933.5935 0.0000 0.0000 1725.0100 -83843.2501 316.9275 -83836.4434 -83835.6720 309.3083 -1.1404 -1.1404 55000000.0000 -1.5384 -1.5384 PRESSURE: 172000 0.799043 -0.257705 -0.878304 -0.257705 -4.57092 0.0652174 -0.878304 0.0652174 -0.511626 GPRESSURE: 172000 0.799043 -0.257705 -0.878304 -0.257705 -4.57092 0.0652174 -0.878304 0.0652174 -0.511626 PRESSAVG: 172000 0.0241661 0.32559 -0.0554899 0.32559 -4.83384 -0.0948801 -0.0554899 -0.0948801 0.0563719 GPRESSAVG: 172000 0.0241661 0.32559 -0.0554899 0.32559 -4.83384 -0.0948801 -0.0554899 -0.0948801 0.0563719 ENERGY: 172000 2449.9885 733.9181 0.0000 0.0000 -54919.0294 -33742.2564 0.0000 0.0000 1681.4271 -83795.9522 308.9203 -83792.2262 -83779.8903 309.7514 -1.4278 -1.4278 55000000.0000 -1.5844 -1.5844 PRESSURE: 173000 0.379177 0.914293 -0.516714 0.914293 -4.5841 -0.501737 -0.516714 -0.501737 -0.769347 GPRESSURE: 173000 0.379177 0.914293 -0.516714 0.914293 -4.5841 -0.501737 -0.516714 -0.501737 -0.769347 PRESSAVG: 173000 0.680556 0.497098 -0.293379 0.497098 -5.05097 0.339405 -0.293379 0.339405 0.081254 GPRESSAVG: 173000 0.680556 0.497098 -0.293379 0.497098 -5.05097 0.339405 -0.293379 0.339405 0.081254 ENERGY: 173000 2462.0993 738.1738 0.0000 0.0000 -55065.0300 -33698.1510 0.0000 0.0000 1671.0228 -83891.8850 307.0087 -83885.2797 -83881.9969 310.5032 -1.6581 -1.6581 55000000.0000 -1.4297 -1.4297 PRESSURE: 174000 -0.21525 -0.0480628 0.960156 -0.0480628 -5.77173 0.467587 0.960156 0.467587 1.93425 GPRESSURE: 174000 -0.21525 -0.0480628 0.960156 -0.0480628 -5.77173 0.467587 0.960156 0.467587 1.93425 PRESSAVG: 174000 0.167173 0.475029 -0.0640514 0.475029 -5.38335 -0.0473481 -0.0640514 -0.0473481 -0.00656047 GPRESSAVG: 174000 0.167173 0.475029 -0.0640514 0.475029 -5.38335 -0.0473481 -0.0640514 -0.0473481 -0.00656047 ENERGY: 174000 2469.9145 737.9085 0.0000 0.0000 -54916.1659 -33852.4399 0.0000 0.0000 1724.8477 -83835.9352 316.8977 -83822.8749 -83846.7730 310.0368 -1.3509 -1.3509 55000000.0000 -1.7409 -1.7409 PRESSURE: 175000 1.10855 0.589727 -0.888146 0.589727 -4.53889 -0.629676 -0.888146 -0.629676 1.12116 GPRESSURE: 175000 1.10855 0.589727 -0.888146 0.589727 -4.53889 -0.629676 -0.888146 -0.629676 1.12116 PRESSAVG: 175000 0.380583 0.29423 -0.062584 0.29423 -5.13832 0.0520388 -0.062584 0.0520388 0.182214 GPRESSAVG: 175000 0.380583 0.29423 -0.062584 0.29423 -5.13832 0.0520388 -0.062584 0.0520388 0.182214 ENERGY: 175000 2475.9150 738.8028 0.0000 0.0000 -54996.3626 -33767.6243 0.0000 0.0000 1704.5245 -83844.7445 313.1638 -83839.2360 -83832.5469 310.2561 -0.7697 -0.7697 55000000.0000 -1.5252 -1.5252 PRESSURE: 176000 0.449189 1.10852 0.773682 1.10852 -5.4967 -0.556212 0.773682 -0.556212 1.35383 GPRESSURE: 176000 0.449189 1.10852 0.773682 1.10852 -5.4967 -0.556212 0.773682 -0.556212 1.35383 PRESSAVG: 176000 0.476048 0.453739 -0.0153885 0.453739 -5.48141 -0.0226925 -0.0153885 -0.0226925 0.160132 GPRESSAVG: 176000 0.476048 0.453739 -0.0153885 0.453739 -5.48141 -0.0226925 -0.0153885 -0.0226925 0.160132 ENERGY: 176000 2517.6226 746.1515 0.0000 0.0000 -54979.3364 -33809.4077 0.0000 0.0000 1742.5632 -83782.4068 320.1525 -83779.0214 -83764.0412 310.4132 -1.2312 -1.2312 55000000.0000 -1.6151 -1.6151 PRESSURE: 177000 -0.889807 0.0436506 -0.682287 0.0436506 -3.82103 -0.221784 -0.682287 -0.221784 0.323416 GPRESSURE: 177000 -0.889807 0.0436506 -0.682287 0.0436506 -3.82103 -0.221784 -0.682287 -0.221784 0.323416 PRESSAVG: 177000 -0.235884 0.33455 -0.0326044 0.33455 -5.05631 -0.222251 -0.0326044 -0.222251 0.245503 GPRESSAVG: 177000 -0.235884 0.33455 -0.0326044 0.33455 -5.05631 -0.222251 -0.0326044 -0.222251 0.245503 ENERGY: 177000 2479.2934 737.7519 0.0000 0.0000 -55021.1531 -33785.8663 0.0000 0.0000 1753.5026 -83836.4715 322.1623 -83829.8234 -83827.9331 310.3950 -1.4625 -1.4625 55000000.0000 -1.6822 -1.6822 PRESSURE: 178000 -0.191485 0.496212 -0.058517 0.496212 -5.01581 0.205791 -0.058517 0.205791 0.35459 GPRESSURE: 178000 -0.191485 0.496212 -0.058517 0.496212 -5.01581 0.205791 -0.058517 0.205791 0.35459 PRESSAVG: 178000 -0.947319 0.464962 -0.0180027 0.464962 -5.26454 -0.295902 -0.0180027 -0.295902 -0.0169861 GPRESSAVG: 178000 -0.947319 0.464962 -0.0180027 0.464962 -5.26454 -0.295902 -0.0180027 -0.295902 -0.0169861 ENERGY: 178000 2549.8902 770.5745 0.0000 0.0000 -55071.1215 -33824.0297 0.0000 0.0000 1688.8979 -83885.7886 310.2928 -83883.0152 -83866.0342 310.3122 -1.6176 -1.6176 55000000.0000 -2.0763 -2.0763 PRESSURE: 179000 -1.45655 -0.336888 -1.13828 -0.336888 -5.15528 0.140387 -1.13828 0.140387 0.180499 GPRESSURE: 179000 -1.45655 -0.336888 -1.13828 -0.336888 -5.15528 0.140387 -1.13828 0.140387 0.180499 PRESSAVG: 179000 -0.167707 0.180095 0.0757296 0.180095 -5.10334 -0.0250214 0.0757296 -0.0250214 0.421526 GPRESSAVG: 179000 -0.167707 0.180095 0.0757296 0.180095 -5.10334 -0.0250214 0.0757296 -0.0250214 0.421526 ENERGY: 179000 2471.9745 794.2876 0.0000 0.0000 -54966.2579 -33895.9346 0.0000 0.0000 1688.0267 -83907.9036 310.1328 -83903.5296 -83891.7018 309.7361 -2.1438 -2.1438 55000000.0000 -1.6165 -1.6165 PRESSURE: 180000 -1.16526 -0.256499 0.411059 -0.256499 -6.97763 0.554091 0.411059 0.554091 0.224793 GPRESSURE: 180000 -1.16526 -0.256499 0.411059 -0.256499 -6.97763 0.554091 0.411059 0.554091 0.224793 PRESSAVG: 180000 -1.00043 0.0760608 -0.0220641 0.0760608 -6.51052 0.169693 -0.0220641 0.169693 -0.212927 GPRESSAVG: 180000 -1.00043 0.0760608 -0.0220641 0.0760608 -6.51052 0.169693 -0.0220641 0.169693 -0.212927 TIMING: 180000 CPU: 2126.08, 0.0116732/step Wall: 2155.69, 0.0117692/step, 162.876 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 2516.8713 725.3458 0.0000 0.0000 -54990.2846 -33823.0304 0.0000 0.0000 1664.1383 -83906.9595 305.7439 -83899.1545 -83900.3618 310.0674 -2.6394 -2.6394 55000000.0000 -2.5746 -2.5746 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 181000 -1.18867 0.289694 -0.258658 0.289694 -8.59584 -0.462045 -0.258658 -0.462045 0.560721 GPRESSURE: 181000 -1.18867 0.289694 -0.258658 0.289694 -8.59584 -0.462045 -0.258658 -0.462045 0.560721 PRESSAVG: 181000 -1.24484 -0.188482 0.116192 -0.188482 -7.1594 0.307236 0.116192 0.307236 0.177475 GPRESSAVG: 181000 -1.24484 -0.188482 0.116192 -0.188482 -7.1594 0.307236 0.116192 0.307236 0.177475 ENERGY: 181000 2473.8623 762.0186 0.0000 0.0000 -54998.3822 -33834.2183 0.0000 0.0000 1670.7492 -83925.9705 306.9585 -83922.6658 -83908.1688 310.2765 -3.0746 -3.0746 55000000.0000 -2.7423 -2.7423 PRESSURE: 182000 -0.559164 0.615205 -0.505182 0.615205 -5.34147 -0.184142 -0.505182 -0.184142 -0.105842 GPRESSURE: 182000 -0.559164 0.615205 -0.505182 0.615205 -5.34147 -0.184142 -0.505182 -0.184142 -0.105842 PRESSAVG: 182000 -0.921182 0.181845 -0.0434709 0.181845 -7.13661 0.0456136 -0.0434709 0.0456136 0.288827 GPRESSAVG: 182000 -0.921182 0.181845 -0.0434709 0.181845 -7.13661 0.0456136 -0.0434709 0.0456136 0.288827 ENERGY: 182000 2508.0179 765.0471 0.0000 0.0000 -55088.0328 -33841.5838 0.0000 0.0000 1673.2426 -83983.3089 307.4166 -83976.9046 -83973.1482 309.4776 -2.0022 -2.0022 55000000.0000 -2.5897 -2.5897 PRESSURE: 183000 -1.65105 -0.348828 0.729751 -0.348828 -5.84463 -0.241375 0.729751 -0.241375 -0.459799 GPRESSURE: 183000 -1.65105 -0.348828 0.729751 -0.348828 -5.84463 -0.241375 0.729751 -0.241375 -0.459799 PRESSAVG: 183000 -0.853432 0.0349495 0.197895 0.0349495 -6.43274 -0.0464538 0.197895 -0.0464538 0.127901 GPRESSAVG: 183000 -0.853432 0.0349495 0.197895 0.0349495 -6.43274 -0.0464538 0.197895 -0.0464538 0.127901 ENERGY: 183000 2407.9008 740.2057 0.0000 0.0000 -54925.0406 -33896.1409 0.0000 0.0000 1657.5421 -84015.5327 304.5320 -84002.9779 -84021.5929 310.1103 -2.6518 -2.6518 55000000.0000 -2.3861 -2.3861 PRESSURE: 184000 -0.38075 0.455921 -0.486681 0.455921 -6.17407 0.807358 -0.486681 0.807358 -0.110817 GPRESSURE: 184000 -0.38075 0.455921 -0.486681 0.455921 -6.17407 0.807358 -0.486681 0.807358 -0.110817 PRESSAVG: 184000 0.0889198 -0.0704758 0.0115564 -0.0704758 -6.48454 0.21921 0.0115564 0.21921 0.461116 GPRESSAVG: 184000 0.0889198 -0.0704758 0.0115564 -0.0704758 -6.48454 0.21921 0.0115564 0.21921 0.461116 ENERGY: 184000 2460.8772 731.7038 0.0000 0.0000 -55034.3249 -33840.3077 0.0000 0.0000 1679.5820 -84002.4695 308.5813 -83994.5902 -83997.5704 309.4314 -2.2219 -2.2219 55000000.0000 -1.9782 -1.9782 PRESSURE: 185000 -2.45009 -0.36983 0.190724 -0.36983 -8.06825 -0.425276 0.190724 -0.425276 -1.90554 GPRESSURE: 185000 -2.45009 -0.36983 0.190724 -0.36983 -8.06825 -0.425276 0.190724 -0.425276 -1.90554 PRESSAVG: 185000 -0.921943 -0.007546 -0.182931 -0.007546 -6.83215 0.246152 -0.182931 0.246152 0.137353 GPRESSAVG: 185000 -0.921943 -0.007546 -0.182931 -0.007546 -6.83215 0.246152 -0.182931 0.246152 0.137353 ENERGY: 185000 2454.2307 733.7873 0.0000 0.0000 -55022.2631 -33912.0705 0.0000 0.0000 1675.9773 -84070.3384 307.9190 -84057.3230 -84078.0936 309.6282 -4.1413 -4.1413 55000000.0000 -2.5389 -2.5389 PRESSURE: 186000 -1.27648 -2.0347 0.45476 -2.0347 -7.14504 0.0573541 0.45476 0.0573541 -0.146767 GPRESSURE: 186000 -1.27648 -2.0347 0.45476 -2.0347 -7.14504 0.0573541 0.45476 0.0573541 -0.146767 PRESSAVG: 186000 -1.15843 -0.12023 -0.180796 -0.12023 -7.36674 0.0949716 -0.180796 0.0949716 0.0741428 GPRESSAVG: 186000 -1.15843 -0.12023 -0.180796 -0.12023 -7.36674 0.0949716 -0.180796 0.0949716 0.0741428 ENERGY: 186000 2440.0038 760.7216 0.0000 0.0000 -55014.7374 -33879.0661 0.0000 0.0000 1737.3844 -83955.6939 319.2010 -83946.5935 -83956.4956 310.4798 -2.8561 -2.8561 55000000.0000 -2.8170 -2.8170 PRESSURE: 187000 -0.942756 0.399497 0.119615 0.399497 -7.47938 0.507914 0.119615 0.507914 -0.615365 GPRESSURE: 187000 -0.942756 0.399497 0.119615 0.399497 -7.47938 0.507914 0.119615 0.507914 -0.615365 PRESSAVG: 187000 -0.772814 0.17706 0.23738 0.17706 -7.49539 -0.0528985 0.23738 -0.0528985 0.329437 GPRESSAVG: 187000 -0.772814 0.17706 0.23738 0.17706 -7.49539 -0.0528985 0.23738 -0.0528985 0.329437 ENERGY: 187000 2421.1206 737.5006 0.0000 0.0000 -55078.7748 -33811.9856 0.0000 0.0000 1699.2168 -84032.9225 312.1887 -84025.0511 -84026.4497 309.9699 -3.0125 -3.0125 55000000.0000 -2.6463 -2.6463 PRESSURE: 188000 -1.00395 0.73368 -1.26664 0.73368 -5.88499 0.506753 -1.26664 0.506753 0.349016 GPRESSURE: 188000 -1.00395 0.73368 -1.26664 0.73368 -5.88499 0.506753 -1.26664 0.506753 0.349016 PRESSAVG: 188000 -1.2561 0.134998 -0.613235 0.134998 -7.15178 -0.06511 -0.613235 -0.06511 -0.0719802 GPRESSAVG: 188000 -1.2561 0.134998 -0.613235 0.134998 -7.15178 -0.06511 -0.613235 -0.06511 -0.0719802 ENERGY: 188000 2436.2766 745.8954 0.0000 0.0000 -55139.0827 -33808.8119 0.0000 0.0000 1674.6256 -84091.0969 307.6707 -84085.0804 -84078.7685 310.3189 -2.1800 -2.1800 55000000.0000 -2.8266 -2.8266 PRESSURE: 189000 -0.924272 -0.271887 -0.326239 -0.271887 -5.06984 -0.193626 -0.326239 -0.193626 0.00211327 GPRESSURE: 189000 -0.924272 -0.271887 -0.326239 -0.271887 -5.06984 -0.193626 -0.326239 -0.193626 0.00211327 PRESSAVG: 189000 -0.852486 0.113732 -0.67402 0.113732 -7.16243 0.12969 -0.67402 0.12969 -0.064013 GPRESSAVG: 189000 -0.852486 0.113732 -0.67402 0.113732 -7.16243 0.12969 -0.67402 0.12969 -0.064013 ENERGY: 189000 2469.5705 755.4207 0.0000 0.0000 -55139.9049 -33852.0665 0.0000 0.0000 1692.5644 -84074.4159 310.9665 -84076.7941 -84037.5430 310.2972 -1.9973 -1.9973 55000000.0000 -2.6930 -2.6930 PRESSURE: 190000 0.171879 -0.0250997 0.107457 -0.0250997 -7.20961 -0.0727419 0.107457 -0.0727419 0.525253 GPRESSURE: 190000 0.171879 -0.0250997 0.107457 -0.0250997 -7.20961 -0.0727419 0.107457 -0.0727419 0.525253 PRESSAVG: 190000 -0.665692 -0.235348 -0.109515 -0.235348 -6.81083 -0.215562 -0.109515 -0.215562 0.252236 GPRESSAVG: 190000 -0.665692 -0.235348 -0.109515 -0.235348 -6.81083 -0.215562 -0.109515 -0.215562 0.252236 TIMING: 190000 CPU: 2243.13, 0.0117049/step Wall: 2274, 0.0118307/step, 163.694 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 2379.0173 756.5235 0.0000 0.0000 -55075.1872 -33913.7302 0.0000 0.0000 1638.2819 -84215.0947 300.9934 -84199.4318 -84228.4770 310.3019 -2.1708 -2.1708 55000000.0000 -2.4081 -2.4081 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE AT STEP 190000 WRITING COORDINATES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 191000 -1.15848 -0.841897 -0.589083 -0.841897 -7.35386 -0.0846459 -0.589083 -0.0846459 -0.716816 GPRESSURE: 191000 -1.15848 -0.841897 -0.589083 -0.841897 -7.35386 -0.0846459 -0.589083 -0.0846459 -0.716816 PRESSAVG: 191000 -0.608663 -0.339584 -0.18081 -0.339584 -6.77758 -0.0200265 -0.18081 -0.0200265 0.271391 GPRESSAVG: 191000 -0.608663 -0.339584 -0.18081 -0.339584 -6.77758 -0.0200265 -0.18081 -0.0200265 0.271391 ENERGY: 191000 2383.8166 751.2048 0.0000 0.0000 -54990.9516 -33974.8285 0.0000 0.0000 1687.6124 -84143.1463 310.0567 -84141.4728 -84118.3070 309.6647 -3.0764 -3.0764 55000000.0000 -2.3716 -2.3716 PRESSURE: 192000 0.97098 0.174451 0.465786 0.174451 -6.98375 0.330077 0.465786 0.330077 0.66869 GPRESSURE: 192000 0.97098 0.174451 0.465786 0.174451 -6.98375 0.330077 0.465786 0.330077 0.66869 PRESSAVG: 192000 -0.587505 -0.353119 -0.0714495 -0.353119 -6.54723 0.0566541 -0.0714495 0.0566541 -0.178531 GPRESSAVG: 192000 -0.587505 -0.353119 -0.0714495 -0.353119 -6.54723 0.0566541 -0.0714495 0.0566541 -0.178531 ENERGY: 192000 2449.7685 753.1005 0.0000 0.0000 -55122.8605 -33850.2533 0.0000 0.0000 1701.4174 -84068.8275 312.5930 -84065.1370 -84052.3335 309.1802 -1.7814 -1.7814 55000000.0000 -2.4378 -2.4378 PRESSURE: 193000 1.87994 -0.884396 0.747795 -0.884396 -5.331 -1.26717 0.747795 -1.26717 0.544363 GPRESSURE: 193000 1.87994 -0.884396 0.747795 -0.884396 -5.331 -1.26717 0.747795 -1.26717 0.544363 PRESSAVG: 193000 0.191535 0.25736 0.357586 0.25736 -6.41283 -0.0122925 0.357586 -0.0122925 -0.190541 GPRESSAVG: 193000 0.191535 0.25736 0.357586 0.25736 -6.41283 -0.0122925 0.357586 -0.0122925 -0.190541 ENERGY: 193000 2442.6069 751.6971 0.0000 0.0000 -55193.9848 -33861.8793 0.0000 0.0000 1717.1446 -84144.4155 315.4825 -84139.1818 -84129.8798 310.6916 -0.9689 -0.9689 55000000.0000 -2.1373 -2.1373 PRESSURE: 194000 0.974162 0.180393 0.960294 0.180393 -6.78662 0.343435 0.960294 0.343435 -1.63473 GPRESSURE: 194000 0.974162 0.180393 0.960294 0.180393 -6.78662 0.343435 0.960294 0.343435 -1.63473 PRESSAVG: 194000 1.10222 0.266207 0.309612 0.266207 -5.98769 -0.288307 0.309612 -0.288307 0.418445 GPRESSAVG: 194000 1.10222 0.266207 0.309612 0.266207 -5.98769 -0.288307 0.309612 -0.288307 0.418445 ENERGY: 194000 2415.7230 726.6397 0.0000 0.0000 -55063.8700 -33928.9118 0.0000 0.0000 1666.7195 -84183.6997 306.2181 -84169.2110 -84195.5772 309.2647 -2.4824 -2.4824 55000000.0000 -1.4890 -1.4890 PRESSURE: 195000 1.02888 0.424959 0.2588 0.424959 -6.48635 0.294662 0.2588 0.294662 -0.92758 GPRESSURE: 195000 1.02888 0.424959 0.2588 0.424959 -6.48635 0.294662 0.2588 0.294662 -0.92758 PRESSAVG: 195000 0.607438 0.431476 -0.202717 0.431476 -6.42229 -0.11592 -0.202717 -0.11592 0.218135 GPRESSAVG: 195000 0.607438 0.431476 -0.202717 0.431476 -6.42229 -0.11592 -0.202717 -0.11592 0.218135 ENERGY: 195000 2481.4835 726.8936 0.0000 0.0000 -55145.8600 -33910.4403 0.0000 0.0000 1666.3360 -84181.5872 306.1476 -84172.2259 -84177.0601 310.5857 -2.1283 -2.1283 55000000.0000 -1.8656 -1.8656 PRESSURE: 196000 -0.698486 0.152585 -0.32813 0.152585 -6.7803 0.606842 -0.32813 0.606842 0.305201 GPRESSURE: 196000 -0.698486 0.152585 -0.32813 0.152585 -6.7803 0.606842 -0.32813 0.606842 0.305201 PRESSAVG: 196000 0.366143 0.122132 0.0482601 0.122132 -7.01943 -0.171257 0.0482601 -0.171257 0.0564675 GPRESSAVG: 196000 0.366143 0.122132 0.0482601 0.122132 -7.01943 -0.171257 0.0482601 -0.171257 0.0564675 ENERGY: 196000 2424.6799 770.8240 0.0000 0.0000 -55140.8781 -33901.6089 0.0000 0.0000 1634.9667 -84212.0164 300.3843 -84206.5873 -84198.3341 308.7370 -2.3912 -2.3912 55000000.0000 -2.1989 -2.1989 PRESSURE: 197000 1.35356 0.100393 -0.086413 0.100393 -5.31164 -0.155427 -0.086413 -0.155427 1.94872 GPRESSURE: 197000 1.35356 0.100393 -0.086413 0.100393 -5.31164 -0.155427 -0.086413 -0.155427 1.94872 PRESSAVG: 197000 0.0503319 0.00290305 0.0785876 0.00290305 -6.21851 0.114966 0.0785876 0.114966 0.541774 GPRESSAVG: 197000 0.0503319 0.00290305 0.0785876 0.00290305 -6.21851 0.114966 0.0785876 0.114966 0.541774 ENERGY: 197000 2471.3165 778.8681 0.0000 0.0000 -55182.4823 -33878.4266 0.0000 0.0000 1676.4357 -84134.2885 308.0032 -84131.2943 -84115.3758 310.5853 -0.6698 -0.6698 55000000.0000 -1.8755 -1.8755 PRESSURE: 198000 0.727306 -0.301231 0.370958 -0.301231 -6.00475 0.379126 0.370958 0.379126 -0.944701 GPRESSURE: 198000 0.727306 -0.301231 0.370958 -0.301231 -6.00475 0.379126 0.370958 0.379126 -0.944701 PRESSAVG: 198000 -0.282486 -0.373946 0.0862015 -0.373946 -6.52741 0.000309641 0.0862015 0.000309641 -0.167476 GPRESSAVG: 198000 -0.282486 -0.373946 0.0862015 -0.373946 -6.52741 0.000309641 0.0862015 0.000309641 -0.167476 ENERGY: 198000 2440.8751 757.4380 0.0000 0.0000 -55098.4636 -33965.5456 0.0000 0.0000 1743.1980 -84122.4980 320.2691 -84117.5116 -84110.2799 310.7962 -2.0740 -2.0740 55000000.0000 -2.3258 -2.3258 PRESSURE: 199000 -0.374671 0.0246515 -0.328052 0.0246515 -6.20824 0.440524 -0.328052 0.440524 -1.68527 GPRESSURE: 199000 -0.374671 0.0246515 -0.328052 0.0246515 -6.20824 0.440524 -0.328052 0.440524 -1.68527 PRESSAVG: 199000 0.0668394 -0.153518 0.0182648 -0.153518 -6.2449 0.160139 0.0182648 0.160139 0.0372829 GPRESSAVG: 199000 0.0668394 -0.153518 0.0182648 -0.153518 -6.2449 0.160139 0.0182648 0.160139 0.0372829 ENERGY: 199000 2416.8189 759.2884 0.0000 0.0000 -55096.1100 -33913.9265 0.0000 0.0000 1704.5915 -84129.3377 313.1761 -84114.3383 -84144.9147 310.3974 -2.7561 -2.7561 55000000.0000 -2.0469 -2.0469 PRESSURE: 200000 0.492009 0.296954 0.792515 0.296954 -5.05778 -0.627567 0.792515 -0.627567 -0.610337 GPRESSURE: 200000 0.492009 0.296954 0.792515 0.296954 -5.05778 -0.627567 0.792515 -0.627567 -0.610337 PRESSAVG: 200000 -0.216273 -0.0529907 -0.0946882 -0.0529907 -6.51102 0.0619419 -0.0946882 0.0619419 -0.127274 GPRESSAVG: 200000 -0.216273 -0.0529907 -0.0946882 -0.0529907 -6.51102 0.0619419 -0.0946882 0.0619419 -0.127274 TIMING: 200000 CPU: 2360.18, 0.0117053/step Wall: 2392.41, 0.0118412/step, 163.807 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 2447.7654 729.3770 0.0000 0.0000 -55113.6740 -33832.5854 0.0000 0.0000 1648.3791 -84120.7378 302.8485 -84117.8717 -84102.3392 309.0672 -1.7254 -1.7254 55000000.0000 -2.2849 -2.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 WRITING COORDINATES TO DCD FILE AT STEP 200000 WRITING COORDINATES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 201000 -0.50152 0.0505988 0.257432 0.0505988 -5.79663 -0.0576715 0.257432 -0.0576715 0.137363 GPRESSURE: 201000 -0.50152 0.0505988 0.257432 0.0505988 -5.79663 -0.0576715 0.257432 -0.0576715 0.137363 PRESSAVG: 201000 0.365913 -0.179646 0.137771 -0.179646 -6.62963 -0.316183 0.137771 -0.316183 0.0737646 GPRESSAVG: 201000 0.365913 -0.179646 0.137771 -0.179646 -6.62963 -0.316183 0.137771 -0.316183 0.0737646 ENERGY: 201000 2403.0043 761.5784 0.0000 0.0000 -55138.0240 -33876.3954 0.0000 0.0000 1678.7697 -84171.0669 308.4320 -84169.5041 -84144.7415 309.5471 -2.0536 -2.0536 55000000.0000 -2.0633 -2.0633 PRESSURE: 202000 0.550087 -0.381567 -0.510271 -0.381567 -6.84021 0.416549 -0.510271 0.416549 -0.487323 GPRESSURE: 202000 0.550087 -0.381567 -0.510271 -0.381567 -6.84021 0.416549 -0.510271 0.416549 -0.487323 PRESSAVG: 202000 0.884557 -0.193731 0.0828547 -0.193731 -6.3974 -0.168132 0.0828547 -0.168132 0.0301759 GPRESSAVG: 202000 0.884557 -0.193731 0.0828547 -0.193731 -6.3974 -0.168132 0.0828547 -0.168132 0.0301759 ENERGY: 202000 2442.8917 752.4005 0.0000 0.0000 -55148.6140 -33911.8723 0.0000 0.0000 1708.4107 -84156.7834 313.8778 -84155.0776 -84132.9861 310.1679 -2.2591 -2.2591 55000000.0000 -1.8276 -1.8276 PRESSURE: 203000 1.00053 -0.902258 0.979869 -0.902258 -6.68536 0.161788 0.979869 0.161788 -1.30229 GPRESSURE: 203000 1.00053 -0.902258 0.979869 -0.902258 -6.68536 0.161788 0.979869 0.161788 -1.30229 PRESSAVG: 203000 0.369934 -0.320396 -0.167819 -0.320396 -6.1594 0.0564659 -0.167819 0.0564659 0.432307 GPRESSAVG: 203000 0.369934 -0.320396 -0.167819 -0.320396 -6.1594 0.0564659 -0.167819 0.0564659 0.432307 ENERGY: 203000 2425.5197 744.3957 0.0000 0.0000 -55178.2874 -33813.9356 0.0000 0.0000 1657.0990 -84165.2086 304.4506 -84156.2579 -84162.4210 309.9718 -2.3290 -2.3290 55000000.0000 -1.7857 -1.7857 PRESSURE: 204000 0.260286 -0.296594 1.6954 -0.296594 -6.15113 0.743071 1.6954 0.743071 -0.752074 GPRESSURE: 204000 0.260286 -0.296594 1.6954 -0.296594 -6.15113 0.743071 1.6954 0.743071 -0.752074 PRESSAVG: 204000 -0.0792624 -0.249402 0.382675 -0.249402 -6.12614 -0.0419927 0.382675 -0.0419927 -0.0404929 GPRESSAVG: 204000 -0.0792624 -0.249402 0.382675 -0.249402 -6.12614 -0.0419927 0.382675 -0.0419927 -0.0404929 ENERGY: 204000 2409.2207 736.0867 0.0000 0.0000 -55104.0457 -33859.6835 0.0000 0.0000 1696.4166 -84122.0051 311.6742 -84115.4252 -84112.8681 310.4234 -2.2143 -2.2143 55000000.0000 -2.0820 -2.0820 PRESSURE: 205000 -0.143723 -0.395963 0.985202 -0.395963 -6.04607 0.0825372 0.985202 0.0825372 1.21993 GPRESSURE: 205000 -0.143723 -0.395963 0.985202 -0.395963 -6.04607 0.0825372 0.985202 0.0825372 1.21993 PRESSAVG: 205000 -0.400153 -0.184861 0.154975 -0.184861 -6.20937 0.227519 0.154975 0.227519 0.121947 GPRESSAVG: 205000 -0.400153 -0.184861 0.154975 -0.184861 -6.20937 0.227519 0.154975 0.227519 0.121947 ENERGY: 205000 2410.1364 749.0099 0.0000 0.0000 -55197.2812 -33834.7616 0.0000 0.0000 1724.8108 -84148.0856 316.8909 -84147.0005 -84124.3522 309.9853 -1.6566 -1.6566 55000000.0000 -2.1625 -2.1625 PRESSURE: 206000 -0.831713 -0.266129 -0.326819 -0.266129 -5.35589 0.435823 -0.326819 0.435823 1.57817 GPRESSURE: 206000 -0.831713 -0.266129 -0.326819 -0.266129 -5.35589 0.435823 -0.326819 0.435823 1.57817 PRESSAVG: 206000 -0.728906 -0.362425 -0.0274609 -0.362425 -6.36201 0.19925 -0.0274609 0.19925 0.0666868 GPRESSAVG: 206000 -0.728906 -0.362425 -0.0274609 -0.362425 -6.36201 0.19925 -0.0274609 0.19925 0.0666868 ENERGY: 206000 2380.9756 761.9230 0.0000 0.0000 -55172.7047 -33892.7293 0.0000 0.0000 1628.4828 -84294.0526 299.1931 -84287.1865 -84283.7124 309.4726 -1.5365 -1.5365 55000000.0000 -2.3414 -2.3414 PRESSURE: 207000 -0.72845 -0.92944 -0.269818 -0.92944 -5.429 0.028731 -0.269818 0.028731 0.801032 GPRESSURE: 207000 -0.72845 -0.92944 -0.269818 -0.92944 -5.429 0.028731 -0.269818 0.028731 0.801032 PRESSAVG: 207000 -0.216379 -0.417912 -0.346189 -0.417912 -5.90243 0.166362 -0.346189 0.166362 0.0926357 GPRESSAVG: 207000 -0.216379 -0.417912 -0.346189 -0.417912 -5.90243 0.166362 -0.346189 0.166362 0.0926357 ENERGY: 207000 2378.8227 771.2419 0.0000 0.0000 -55206.1568 -33882.0352 0.0000 0.0000 1627.6062 -84310.5213 299.0320 -84300.2517 -84308.2205 310.4771 -1.7855 -1.7855 55000000.0000 -2.0087 -2.0087 PRESSURE: 208000 -0.572688 -0.966479 0.712707 -0.966479 -5.82546 -0.250828 0.712707 -0.250828 -0.10885 GPRESSURE: 208000 -0.572688 -0.966479 0.712707 -0.966479 -5.82546 -0.250828 0.712707 -0.250828 -0.10885 PRESSAVG: 208000 -0.482915 -0.254069 -0.0625112 -0.254069 -5.90555 0.255557 -0.0625112 0.255557 0.684778 GPRESSAVG: 208000 -0.482915 -0.254069 -0.0625112 -0.254069 -5.90555 0.255557 -0.0625112 0.255557 0.684778 ENERGY: 208000 2418.3969 766.0334 0.0000 0.0000 -55104.4024 -33925.0253 0.0000 0.0000 1703.2203 -84141.7770 312.9242 -84144.6022 -84106.1432 309.4860 -2.1690 -2.1690 55000000.0000 -1.9012 -1.9012 PRESSURE: 209000 -0.561876 -0.975502 0.691374 -0.975502 -5.86937 -0.191415 0.691374 -0.191415 -0.0427438 GPRESSURE: 209000 -0.561876 -0.975502 0.691374 -0.975502 -5.86937 -0.191415 0.691374 -0.191415 -0.0427438 PRESSAVG: 209000 -0.729879 -0.469118 -0.0531707 -0.469118 -5.81513 0.071335 -0.0531707 0.071335 0.190418 GPRESSAVG: 209000 -0.729879 -0.469118 -0.0531707 -0.469118 -5.81513 0.071335 -0.0531707 0.071335 0.190418 ENERGY: 209000 2370.4771 728.4044 0.0000 0.0000 -55113.2126 -33842.0772 0.0000 0.0000 1686.0777 -84170.3306 309.7747 -84167.3572 -84151.8284 310.2863 -2.1580 -2.1580 55000000.0000 -2.1182 -2.1182 PRESSURE: 210000 -1.12965 -0.766652 0.228683 -0.766652 -5.58097 -0.727017 0.228683 -0.727017 0.671059 GPRESSURE: 210000 -1.12965 -0.766652 0.228683 -0.766652 -5.58097 -0.727017 0.228683 -0.727017 0.671059 PRESSAVG: 210000 -0.763863 -0.157196 0.262896 -0.157196 -5.99555 0.102774 0.262896 0.102774 0.136847 GPRESSAVG: 210000 -0.763863 -0.157196 0.262896 -0.157196 -5.99555 0.102774 0.262896 0.102774 0.136847 TIMING: 210000 CPU: 2477.17, 0.0116987/step Wall: 2511.57, 0.011916/step, 164.808 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 2446.8964 773.3483 0.0000 0.0000 -55090.3064 -33968.3589 0.0000 0.0000 1661.0217 -84177.3988 305.1713 -84166.7397 -84179.6881 309.6035 -2.0132 -2.0132 55000000.0000 -2.2075 -2.2075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211000 -2.14792 -0.490882 1.32615 -0.490882 -7.0713 0.129708 1.32615 0.129708 0.66933 GPRESSURE: 211000 -2.14792 -0.490882 1.32615 -0.490882 -7.0713 0.129708 1.32615 0.129708 0.66933 PRESSAVG: 211000 -0.570009 -0.429349 0.326594 -0.429349 -5.80585 -0.122323 0.326594 -0.122323 0.292639 GPRESSAVG: 211000 -0.570009 -0.429349 0.326594 -0.429349 -5.80585 -0.122323 0.326594 -0.122323 0.292639 ENERGY: 211000 2351.4774 802.7910 0.0000 0.0000 -55131.3688 -33891.4883 0.0000 0.0000 1718.9236 -84149.6651 315.8093 -84146.1992 -84132.0766 310.1674 -2.8500 -2.8500 55000000.0000 -2.0277 -2.0277 PRESSURE: 212000 0.905211 0.197299 -0.303949 0.197299 -5.12671 0.124386 -0.303949 0.124386 -0.429655 GPRESSURE: 212000 0.905211 0.197299 -0.303949 0.197299 -5.12671 0.124386 -0.303949 0.124386 -0.429655 PRESSAVG: 212000 -0.470675 -0.534018 0.0727949 -0.534018 -6.05363 -0.14127 0.0727949 -0.14127 -0.0405908 GPRESSAVG: 212000 -0.470675 -0.534018 0.0727949 -0.534018 -6.05363 -0.14127 0.0727949 -0.14127 -0.0405908 ENERGY: 212000 2408.1479 764.6473 0.0000 0.0000 -55313.6026 -33778.6295 0.0000 0.0000 1655.4431 -84263.9939 304.1463 -84258.5717 -84249.9271 309.7879 -1.5504 -1.5504 55000000.0000 -2.1883 -2.1883 PRESSURE: 213000 -0.642661 -1.95591 0.308566 -1.95591 -5.64462 0.349072 0.308566 0.349072 0.144123 GPRESSURE: 213000 -0.642661 -1.95591 0.308566 -1.95591 -5.64462 0.349072 0.308566 0.349072 0.144123 PRESSAVG: 213000 -0.322683 -0.851324 0.511528 -0.851324 -5.77407 -0.21114 0.511528 -0.21114 -0.190945 GPRESSAVG: 213000 -0.322683 -0.851324 0.511528 -0.851324 -5.77407 -0.21114 0.511528 -0.21114 -0.190945 ENERGY: 213000 2407.3123 732.1362 0.0000 0.0000 -55232.3881 -33862.4168 0.0000 0.0000 1708.6589 -84246.6975 313.9234 -84241.4518 -84233.7810 310.0380 -2.0477 -2.0477 55000000.0000 -2.0959 -2.0959 PRESSURE: 214000 -0.656601 -0.151343 -0.982883 -0.151343 -5.86913 -0.272727 -0.982883 -0.272727 -0.0908095 GPRESSURE: 214000 -0.656601 -0.151343 -0.982883 -0.151343 -5.86913 -0.272727 -0.982883 -0.272727 -0.0908095 PRESSAVG: 214000 -0.488659 -0.525475 0.286809 -0.525475 -6.16009 0.271585 0.286809 0.271585 0.1767 GPRESSAVG: 214000 -0.488659 -0.525475 0.286809 -0.525475 -6.16009 0.271585 0.286809 0.271585 0.1767 ENERGY: 214000 2425.7228 760.2008 0.0000 0.0000 -55224.6915 -33953.8202 0.0000 0.0000 1660.8256 -84331.7626 305.1352 -84317.2255 -84346.4984 310.0588 -2.2055 -2.2055 55000000.0000 -2.1573 -2.1573 PRESSURE: 215000 1.11921 0.665927 -1.20198 0.665927 -5.77693 -0.133886 -1.20198 -0.133886 0.357883 GPRESSURE: 215000 1.11921 0.665927 -1.20198 0.665927 -5.77693 -0.133886 -1.20198 -0.133886 0.357883 PRESSAVG: 215000 -0.0296771 0.114393 0.152865 0.114393 -5.7796 0.259879 0.152865 0.259879 -0.0375679 GPRESSAVG: 215000 -0.0296771 0.114393 0.152865 0.114393 -5.7796 0.259879 0.152865 0.259879 -0.0375679 ENERGY: 215000 2444.5577 759.6767 0.0000 0.0000 -55389.3527 -33925.0522 0.0000 0.0000 1695.6391 -84414.5314 311.5314 -84408.1171 -84403.6593 310.2405 -1.4333 -1.4333 55000000.0000 -1.9489 -1.9489 PRESSURE: 216000 0.676065 -0.395947 -0.0603574 -0.395947 -3.93519 0.503027 -0.0603574 0.503027 -0.927496 GPRESSURE: 216000 0.676065 -0.395947 -0.0603574 -0.395947 -3.93519 0.503027 -0.0603574 0.503027 -0.927496 PRESSAVG: 216000 0.525704 -0.0461677 -0.341837 -0.0461677 -5.5882 0.248725 -0.341837 0.248725 -0.317243 GPRESSAVG: 216000 0.525704 -0.0461677 -0.341837 -0.0461677 -5.5882 0.248725 -0.341837 0.248725 -0.317243 ENERGY: 216000 2397.2741 772.5067 0.0000 0.0000 -55312.1869 -33867.4604 0.0000 0.0000 1647.4431 -84362.4233 302.6765 -84347.4698 -84375.2639 309.7241 -1.3955 -1.3955 55000000.0000 -1.7932 -1.7932 PRESSURE: 217000 1.71421 0.238478 -0.750717 0.238478 -5.17133 0.694402 -0.750717 0.694402 0.151529 GPRESSURE: 217000 1.71421 0.238478 -0.750717 0.238478 -5.17133 0.694402 -0.750717 0.694402 0.151529 PRESSAVG: 217000 1.33209 0.274181 -0.0900789 0.274181 -5.53977 0.229918 -0.0900789 0.229918 0.325745 GPRESSAVG: 217000 1.33209 0.274181 -0.0900789 0.274181 -5.53977 0.229918 -0.0900789 0.229918 0.325745 ENERGY: 217000 2452.4233 742.2255 0.0000 0.0000 -55374.6235 -33890.3819 0.0000 0.0000 1641.9048 -84428.4518 301.6590 -84410.6022 -84450.8046 309.8368 -1.1019 -1.1019 55000000.0000 -1.2940 -1.2940 PRESSURE: 218000 -0.324893 -0.29028 -0.0378149 -0.29028 -6.91618 0.258234 -0.0378149 0.258234 0.0257021 GPRESSURE: 218000 -0.324893 -0.29028 -0.0378149 -0.29028 -6.91618 0.258234 -0.0378149 0.258234 0.0257021 PRESSAVG: 218000 1.22026 0.175033 -0.238192 0.175033 -5.7811 -0.157213 -0.238192 -0.157213 -0.104955 GPRESSAVG: 218000 1.22026 0.175033 -0.238192 0.175033 -5.7811 -0.157213 -0.238192 -0.157213 -0.104955 ENERGY: 218000 2432.5980 730.2714 0.0000 0.0000 -55303.8626 -33961.6690 0.0000 0.0000 1704.2625 -84398.3997 313.1157 -84394.4075 -84381.3749 310.5887 -2.4051 -2.4051 55000000.0000 -1.5553 -1.5553 PRESSURE: 219000 1.09136 -0.27099 0.631679 -0.27099 -7.08581 0.604858 0.631679 0.604858 -0.40629 GPRESSURE: 219000 1.09136 -0.27099 0.631679 -0.27099 -7.08581 0.604858 0.631679 0.604858 -0.40629 PRESSAVG: 219000 1.01463 0.183006 0.331231 0.183006 -5.85857 0.174566 0.331231 0.174566 0.0861262 GPRESSAVG: 219000 1.01463 0.183006 0.331231 0.183006 -5.85857 0.174566 0.331231 0.174566 0.0861262 ENERGY: 219000 2438.0263 775.4506 0.0000 0.0000 -55298.2462 -33948.7221 0.0000 0.0000 1730.7413 -84302.7501 317.9805 -84294.6524 -84299.3264 309.9132 -2.1336 -2.1336 55000000.0000 -1.5859 -1.5859 PRESSURE: 220000 1.74229 0.358305 0.328959 0.358305 -5.0355 0.20663 0.328959 0.20663 1.45823 GPRESSURE: 220000 1.74229 0.358305 0.328959 0.358305 -5.0355 0.20663 0.328959 0.20663 1.45823 PRESSAVG: 220000 0.882747 0.132762 0.231262 0.132762 -5.60455 0.265355 0.231262 0.265355 0.196501 GPRESSAVG: 220000 0.882747 0.132762 0.231262 0.132762 -5.60455 0.265355 0.231262 0.265355 0.196501 TIMING: 220000 CPU: 2593.96, 0.0116788/step Wall: 2629.32, 0.0117745/step, 162.818 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 2377.5219 757.1182 0.0000 0.0000 -55418.0394 -33862.5001 0.0000 0.0000 1712.2727 -84433.6267 314.5874 -84423.5977 -84432.0937 310.4259 -0.6117 -0.6117 55000000.0000 -1.5084 -1.5084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 221000 -0.315896 0.41829 -0.11701 0.41829 -6.6834 0.192994 -0.11701 0.192994 -1.14929 GPRESSURE: 221000 -0.315896 0.41829 -0.11701 0.41829 -6.6834 0.192994 -0.11701 0.192994 -1.14929 PRESSAVG: 221000 1.04376 0.0339315 0.259646 0.0339315 -5.83982 0.215153 0.259646 0.215153 -0.17096 GPRESSAVG: 221000 1.04376 0.0339315 0.259646 0.0339315 -5.83982 0.215153 0.259646 0.215153 -0.17096 ENERGY: 221000 2368.2157 775.6714 0.0000 0.0000 -55378.0042 -33887.0182 0.0000 0.0000 1627.4048 -84493.7305 298.9950 -84488.3367 -84477.4142 310.0028 -2.7162 -2.7162 55000000.0000 -1.6557 -1.6557 PRESSURE: 222000 0.993026 0.766946 0.573797 0.766946 -6.59461 0.663535 0.573797 0.663535 -0.0372165 GPRESSURE: 222000 0.993026 0.766946 0.573797 0.766946 -6.59461 0.663535 0.573797 0.663535 -0.0372165 PRESSAVG: 222000 0.7221 -0.0275062 0.142143 -0.0275062 -5.73048 -0.15188 0.142143 -0.15188 -0.358656 GPRESSAVG: 222000 0.7221 -0.0275062 0.142143 -0.0275062 -5.73048 -0.15188 0.142143 -0.15188 -0.358656 ENERGY: 222000 2402.1684 754.5027 0.0000 0.0000 -55327.8840 -33853.4603 0.0000 0.0000 1732.8603 -84291.8129 318.3698 -84282.7531 -84292.8117 310.2799 -1.8796 -1.8796 55000000.0000 -1.7890 -1.7890 PRESSURE: 223000 0.298698 -0.232354 -0.183787 -0.232354 -5.01167 -0.624641 -0.183787 -0.624641 -0.342918 GPRESSURE: 223000 0.298698 -0.232354 -0.183787 -0.232354 -5.01167 -0.624641 -0.183787 -0.624641 -0.342918 PRESSAVG: 223000 0.9204 -0.182395 -0.355368 -0.182395 -5.38096 -0.123429 -0.355368 -0.123429 0.00418404 GPRESSAVG: 223000 0.9204 -0.182395 -0.355368 -0.182395 -5.38096 -0.123429 -0.355368 -0.123429 0.00418404 ENERGY: 223000 2407.1403 775.5081 0.0000 0.0000 -55362.1552 -33868.2612 0.0000 0.0000 1663.9065 -84383.8616 305.7013 -84374.8638 -84379.2398 310.8630 -1.6853 -1.6853 55000000.0000 -1.4855 -1.4855 PRESSURE: 224000 1.05193 -0.121415 0.00253784 -0.121415 -6.0471 -0.385892 0.00253784 -0.385892 1.64165 GPRESSURE: 224000 1.05193 -0.121415 0.00253784 -0.121415 -6.0471 -0.385892 0.00253784 -0.385892 1.64165 PRESSAVG: 224000 0.685619 0.208795 -0.160487 0.208795 -5.7174 -0.286559 -0.160487 -0.286559 0.262019 GPRESSAVG: 224000 0.685619 0.208795 -0.160487 0.208795 -5.7174 -0.286559 -0.160487 -0.286559 0.262019 ENERGY: 224000 2371.6928 705.2142 0.0000 0.0000 -55373.1193 -33796.4301 0.0000 0.0000 1697.1617 -84395.4807 311.8111 -84380.4031 -84411.8080 310.3154 -1.1178 -1.1178 55000000.0000 -1.5899 -1.5899 PRESSURE: 225000 -0.0112229 -0.341992 0.636686 -0.341992 -4.74907 0.199447 0.636686 0.199447 0.438023 GPRESSURE: 225000 -0.0112229 -0.341992 0.636686 -0.341992 -4.74907 0.199447 0.636686 0.199447 0.438023 PRESSAVG: 225000 0.958693 -0.23155 -0.0152866 -0.23155 -5.85776 0.303287 -0.0152866 0.303287 0.349858 GPRESSAVG: 225000 0.958693 -0.23155 -0.0152866 -0.23155 -5.85776 0.303287 -0.0152866 0.303287 0.349858 ENERGY: 225000 2423.9540 755.4718 0.0000 0.0000 -55422.3908 -33873.8001 0.0000 0.0000 1677.7202 -84439.0449 308.2392 -84436.9344 -84416.1342 310.1797 -1.4408 -1.4408 55000000.0000 -1.5164 -1.5164 PRESSURE: 226000 0.211204 0.0206431 -0.690794 0.0206431 -5.0963 1.03957 -0.690794 1.03957 0.168718 GPRESSURE: 226000 0.211204 0.0206431 -0.690794 0.0206431 -5.0963 1.03957 -0.690794 1.03957 0.168718 PRESSAVG: 226000 0.938818 -0.246675 0.0454468 -0.246675 -5.88228 0.017384 0.0454468 0.017384 0.318071 GPRESSAVG: 226000 0.938818 -0.246675 0.0454468 -0.246675 -5.88228 0.017384 0.0454468 0.017384 0.318071 ENERGY: 226000 2452.9811 779.9391 0.0000 0.0000 -55415.4096 -33877.9758 0.0000 0.0000 1665.0073 -84395.4579 305.9035 -84383.8606 -84401.8962 309.6226 -1.5721 -1.5721 55000000.0000 -1.5418 -1.5418 PRESSURE: 227000 0.109538 -0.30882 -0.28975 -0.30882 -7.05428 -0.118873 -0.28975 -0.118873 -0.072422 GPRESSURE: 227000 0.109538 -0.30882 -0.28975 -0.30882 -7.05428 -0.118873 -0.28975 -0.118873 -0.072422 PRESSAVG: 227000 0.177529 0.210372 -0.161396 0.210372 -5.90248 0.281291 -0.161396 0.281291 0.28086 GPRESSAVG: 227000 0.177529 0.210372 -0.161396 0.210372 -5.90248 0.281291 -0.161396 0.281291 0.28086 ENERGY: 227000 2543.7488 715.6982 0.0000 0.0000 -55391.7850 -33963.1974 0.0000 0.0000 1671.4460 -84424.0894 307.0865 -84414.9792 -84420.2375 310.7679 -2.3391 -2.3391 55000000.0000 -1.8147 -1.8147 PRESSURE: 228000 -1.36677 -0.509651 -0.234112 -0.509651 -6.82038 -0.908669 -0.234112 -0.908669 -1.01296 GPRESSURE: 228000 -1.36677 -0.509651 -0.234112 -0.509651 -6.82038 -0.908669 -0.234112 -0.908669 -1.01296 PRESSAVG: 228000 -0.395333 -0.215371 -0.108985 -0.215371 -6.51047 -0.107431 -0.108985 -0.107431 -0.105597 GPRESSAVG: 228000 -0.395333 -0.215371 -0.108985 -0.215371 -6.51047 -0.107431 -0.108985 -0.107431 -0.105597 ENERGY: 228000 2336.9633 755.2235 0.0000 0.0000 -55332.1321 -33831.8352 0.0000 0.0000 1626.7312 -84445.0494 298.8713 -84429.4418 -84461.8655 309.8098 -3.0667 -3.0667 55000000.0000 -2.3371 -2.3371 PRESSURE: 229000 -1.52069 -0.460386 0.216179 -0.460386 -6.87504 0.790084 0.216179 0.790084 -0.0533718 GPRESSURE: 229000 -1.52069 -0.460386 0.216179 -0.460386 -6.87504 0.790084 0.216179 0.790084 -0.0533718 PRESSAVG: 229000 -0.290876 0.0152608 -0.0733232 0.0152608 -6.32584 -0.0342262 -0.0733232 -0.0342262 -0.0772119 GPRESSAVG: 229000 -0.290876 0.0152608 -0.0733232 0.0152608 -6.32584 -0.0342262 -0.0733232 -0.0342262 -0.0772119 ENERGY: 229000 2436.3158 744.8143 0.0000 0.0000 -55328.9386 -33948.9664 0.0000 0.0000 1711.5804 -84385.1945 314.4602 -84376.0746 -84384.0248 310.3196 -2.8164 -2.8164 55000000.0000 -2.2313 -2.2313 PRESSURE: 230000 -0.262049 -0.514379 0.435064 -0.514379 -5.66917 0.603055 0.435064 0.603055 0.573049 GPRESSURE: 230000 -0.262049 -0.514379 0.435064 -0.514379 -5.66917 0.603055 0.435064 0.603055 0.573049 PRESSAVG: 230000 -0.0971661 0.240077 0.305904 0.240077 -5.98592 0.0839934 0.305904 0.0839934 0.243914 GPRESSAVG: 230000 -0.0971661 0.240077 0.305904 0.240077 -5.98592 0.0839934 0.305904 0.0839934 0.243914 TIMING: 230000 CPU: 2710.63, 0.0116672/step Wall: 2747.21, 0.0117893/step, 162.99 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 2373.9939 750.9737 0.0000 0.0000 -55341.3530 -33883.4931 0.0000 0.0000 1762.3741 -84337.5044 323.7923 -84332.1088 -84327.3933 310.3446 -1.7861 -1.7861 55000000.0000 -1.9464 -1.9464 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE AT STEP 230000 WRITING COORDINATES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 231000 -1.41024 0.409089 0.570186 0.409089 -6.66482 -0.249537 0.570186 -0.249537 0.38377 GPRESSURE: 231000 -1.41024 0.409089 0.570186 0.409089 -6.66482 -0.249537 0.570186 -0.249537 0.38377 PRESSAVG: 231000 -0.855351 -0.123256 0.208029 -0.123256 -6.39844 0.234523 0.208029 0.234523 0.367232 GPRESSAVG: 231000 -0.855351 -0.123256 0.208029 -0.123256 -6.39844 0.234523 0.208029 0.234523 0.367232 ENERGY: 231000 2484.6398 759.1586 0.0000 0.0000 -55427.1112 -33916.2198 0.0000 0.0000 1702.9079 -84396.6247 312.8668 -84389.0911 -84391.8423 310.3283 -2.5638 -2.5638 55000000.0000 -2.2955 -2.2955 PRESSURE: 232000 -0.526241 -0.745862 -0.525166 -0.745862 -5.38882 -0.285084 -0.525166 -0.285084 0.965805 GPRESSURE: 232000 -0.526241 -0.745862 -0.525166 -0.745862 -5.38882 -0.285084 -0.525166 -0.285084 0.965805 PRESSAVG: 232000 -1.34474 -0.0847873 0.0181597 -0.0847873 -6.43642 0.0869358 0.0181597 0.0869358 0.397185 GPRESSAVG: 232000 -1.34474 -0.0847873 0.0181597 -0.0847873 -6.43642 0.0869358 0.0181597 0.0869358 0.397185 ENERGY: 232000 2400.3637 758.7091 0.0000 0.0000 -55513.7582 -33708.1306 0.0000 0.0000 1687.3526 -84375.4636 310.0089 -84359.3934 -84394.9786 309.8358 -1.6498 -1.6498 55000000.0000 -2.4613 -2.4613 PRESSURE: 233000 -1.09996 -0.0135622 -0.0618587 -0.0135622 -6.50309 0.535537 -0.0618587 0.535537 0.851224 GPRESSURE: 233000 -1.09996 -0.0135622 -0.0618587 -0.0135622 -6.50309 0.535537 -0.0618587 0.535537 0.851224 PRESSAVG: 233000 -1.45366 -0.13083 0.0503284 -0.13083 -6.60793 -0.0188031 0.0503284 -0.0188031 0.0477803 GPRESSAVG: 233000 -1.45366 -0.13083 0.0503284 -0.13083 -6.60793 -0.0188031 0.0503284 -0.0188031 0.0477803 ENERGY: 233000 2403.7927 724.6341 0.0000 0.0000 -55436.7271 -33808.9984 0.0000 0.0000 1704.2124 -84413.0863 313.1065 -84400.4667 -84420.5465 310.0199 -2.2506 -2.2506 55000000.0000 -2.6713 -2.6713 PRESSURE: 234000 -1.50786 -0.156779 -0.467592 -0.156779 -7.05478 -0.332016 -0.467592 -0.332016 -0.784781 GPRESSURE: 234000 -1.50786 -0.156779 -0.467592 -0.156779 -7.05478 -0.332016 -0.467592 -0.332016 -0.784781 PRESSAVG: 234000 -1.18757 -0.129806 -0.289465 -0.129806 -6.3332 0.172922 -0.289465 0.172922 -0.00423791 GPRESSAVG: 234000 -1.18757 -0.129806 -0.289465 -0.129806 -6.3332 0.172922 -0.289465 0.172922 -0.00423791 ENERGY: 234000 2421.9715 745.9527 0.0000 0.0000 -55444.6304 -33927.9499 0.0000 0.0000 1721.3315 -84483.3246 316.2517 -84479.4481 -84464.8121 310.1987 -3.1158 -3.1158 55000000.0000 -2.5083 -2.5083 PRESSURE: 235000 -0.578263 0.16207 -0.460891 0.16207 -6.46016 0.275818 -0.460891 0.275818 -1.36398 GPRESSURE: 235000 -0.578263 0.16207 -0.460891 0.16207 -6.46016 0.275818 -0.460891 0.275818 -1.36398 PRESSAVG: 235000 -1.02178 -0.199452 -0.0589795 -0.199452 -6.15683 -0.0624326 -0.0589795 -0.0624326 0.0690665 GPRESSAVG: 235000 -1.02178 -0.199452 -0.0589795 -0.199452 -6.15683 -0.0624326 -0.0589795 -0.0624326 0.0690665 ENERGY: 235000 2518.4543 763.0254 0.0000 0.0000 -55407.1783 -33982.7352 0.0000 0.0000 1711.0699 -84397.3640 314.3664 -84393.9107 -84380.1778 309.9812 -2.8008 -2.8008 55000000.0000 -2.3698 -2.3698 PRESSURE: 236000 -2.10331 -0.130592 0.658803 -0.130592 -8.22184 -0.57494 0.658803 -0.57494 -1.70906 GPRESSURE: 236000 -2.10331 -0.130592 0.658803 -0.130592 -8.22184 -0.57494 0.658803 -0.57494 -1.70906 PRESSAVG: 236000 -0.517372 -0.116851 -0.337308 -0.116851 -6.44156 0.256387 -0.337308 0.256387 0.127173 GPRESSAVG: 236000 -0.517372 -0.116851 -0.337308 -0.116851 -6.44156 0.256387 -0.337308 0.256387 0.127173 ENERGY: 236000 2419.8010 765.4818 0.0000 0.0000 -55331.3591 -34088.2300 0.0000 0.0000 1714.9440 -84519.3623 315.0782 -84517.9986 -84494.6677 309.9666 -4.0114 -4.0114 55000000.0000 -2.2773 -2.2773 PRESSURE: 237000 0.744728 -0.0902413 0.167536 -0.0902413 -5.09784 -0.450497 0.167536 -0.450497 0.114789 GPRESSURE: 237000 0.744728 -0.0902413 0.167536 -0.0902413 -5.09784 -0.450497 0.167536 -0.450497 0.114789 PRESSAVG: 237000 0.178822 -0.278795 0.153724 -0.278795 -6.61858 0.0860555 0.153724 0.0860555 0.111162 GPRESSAVG: 237000 0.178822 -0.278795 0.153724 -0.278795 -6.61858 0.0860555 0.153724 0.0860555 0.111162 ENERGY: 237000 2412.1623 725.7893 0.0000 0.0000 -55507.2969 -33825.7825 0.0000 0.0000 1740.6477 -84454.4801 319.8006 -84444.2007 -84458.3542 309.3651 -1.4128 -1.4128 55000000.0000 -2.1095 -2.1095 PRESSURE: 238000 -0.322987 0.212198 0.469761 0.212198 -6.68581 -0.253942 0.469761 -0.253942 1.27364 GPRESSURE: 238000 -0.322987 0.212198 0.469761 0.212198 -6.68581 -0.253942 0.469761 -0.253942 1.27364 PRESSAVG: 238000 -0.102122 0.0547661 -0.0464636 0.0547661 -6.62711 -0.188395 -0.0464636 -0.188395 -0.0084884 GPRESSAVG: 238000 -0.102122 0.0547661 -0.0464636 0.0547661 -6.62711 -0.188395 -0.0464636 -0.188395 -0.0084884 ENERGY: 238000 2498.9839 770.8199 0.0000 0.0000 -55384.5900 -34028.9205 0.0000 0.0000 1649.5562 -84494.1506 303.0648 -84482.0107 -84499.7688 309.9181 -1.9117 -1.9117 55000000.0000 -2.2459 -2.2459 PRESSURE: 239000 -0.302643 -0.33744 0.127984 -0.33744 -5.85395 0.796384 0.127984 0.796384 1.24373 GPRESSURE: 239000 -0.302643 -0.33744 0.127984 -0.33744 -5.85395 0.796384 0.127984 0.796384 1.24373 PRESSAVG: 239000 0.399305 -0.0422592 -0.106687 -0.0422592 -5.71715 -0.181361 -0.106687 -0.181361 -0.0116081 GPRESSAVG: 239000 0.399305 -0.0422592 -0.106687 -0.0422592 -5.71715 -0.181361 -0.106687 -0.181361 -0.0116081 ENERGY: 239000 2418.5253 754.2656 0.0000 0.0000 -55416.5235 -33931.7693 0.0000 0.0000 1674.2344 -84501.2675 307.5988 -84488.3758 -84511.1551 310.1764 -1.6376 -1.6376 55000000.0000 -1.7765 -1.7765 PRESSURE: 240000 -0.148632 0.102479 -0.286052 0.102479 -7.39787 0.699847 -0.286052 0.699847 -0.648186 GPRESSURE: 240000 -0.148632 0.102479 -0.286052 0.102479 -7.39787 0.699847 -0.286052 0.699847 -0.648186 PRESSAVG: 240000 0.157115 0.19145 -0.243783 0.19145 -6.21854 0.140135 -0.243783 0.140135 0.062824 GPRESSAVG: 240000 0.157115 0.19145 -0.243783 0.19145 -6.21854 0.140135 -0.243783 0.140135 0.062824 TIMING: 240000 CPU: 2826.92, 0.0116285/step Wall: 2864.48, 0.0117269/step, 162.095 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 2430.8716 771.0318 0.0000 0.0000 -55488.6232 -33813.5063 0.0000 0.0000 1735.7083 -84364.5177 318.8931 -84371.2661 -84319.8719 310.5861 -2.7316 -2.7316 55000000.0000 -1.9995 -1.9995 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 241000 0.0744137 -0.302438 0.131994 -0.302438 -6.37725 0.104473 0.131994 0.104473 -0.304218 GPRESSURE: 241000 0.0744137 -0.302438 0.131994 -0.302438 -6.37725 0.104473 0.131994 0.104473 -0.304218 PRESSAVG: 241000 -0.0405083 3.50868e-05 -0.00789974 3.50868e-05 -6.40102 -0.0831283 -0.00789974 -0.0831283 -0.0575117 GPRESSAVG: 241000 -0.0405083 3.50868e-05 -0.00789974 3.50868e-05 -6.40102 -0.0831283 -0.00789974 -0.0831283 -0.0575117 ENERGY: 241000 2442.9698 754.1967 0.0000 0.0000 -55473.5598 -33880.0622 0.0000 0.0000 1659.8633 -84496.5923 304.9584 -84479.0054 -84518.1147 309.2896 -2.2024 -2.2024 55000000.0000 -2.1663 -2.1663 PRESSURE: 242000 -0.140769 -0.42086 1.12494 -0.42086 -6.9092 -0.36778 1.12494 -0.36778 -0.798727 GPRESSURE: 242000 -0.140769 -0.42086 1.12494 -0.42086 -6.9092 -0.36778 1.12494 -0.36778 -0.798727 PRESSAVG: 242000 -0.439337 -0.118913 0.0954888 -0.118913 -6.83925 -0.370486 0.0954888 -0.370486 -0.318681 GPRESSAVG: 242000 -0.439337 -0.118913 0.0954888 -0.118913 -6.83925 -0.370486 0.0954888 -0.370486 -0.318681 ENERGY: 242000 2402.2622 745.7299 0.0000 0.0000 -55453.1705 -33857.5360 0.0000 0.0000 1733.4740 -84429.2405 318.4826 -84415.3640 -84442.8019 310.2329 -2.6162 -2.6162 55000000.0000 -2.5324 -2.5324 PRESSURE: 243000 -0.357704 -1.03458 -0.10399 -1.03458 -6.49836 -0.27661 -0.10399 -0.27661 -0.0656611 GPRESSURE: 243000 -0.357704 -1.03458 -0.10399 -1.03458 -6.49836 -0.27661 -0.10399 -0.27661 -0.0656611 PRESSAVG: 243000 -0.0626644 -0.0171879 0.314161 -0.0171879 -6.47484 -0.0579428 0.314161 -0.0579428 0.103542 GPRESSAVG: 243000 -0.0626644 -0.0171879 0.314161 -0.0171879 -6.47484 -0.0579428 0.314161 -0.0579428 0.103542 ENERGY: 243000 2452.1285 774.4145 0.0000 0.0000 -55521.8421 -33908.7903 0.0000 0.0000 1652.2339 -84551.8554 303.5567 -84546.1086 -84538.4250 309.6589 -2.3072 -2.3072 55000000.0000 -2.1447 -2.1447 PRESSURE: 244000 0.980138 -0.226206 0.109479 -0.226206 -7.58971 -0.107106 0.109479 -0.107106 0.238565 GPRESSURE: 244000 0.980138 -0.226206 0.109479 -0.226206 -7.58971 -0.107106 0.109479 -0.107106 0.238565 PRESSAVG: 244000 -0.0393918 -0.120985 0.146207 -0.120985 -6.81974 -0.286548 0.146207 -0.286548 0.0883583 GPRESSAVG: 244000 -0.0393918 -0.120985 0.146207 -0.120985 -6.81974 -0.286548 0.146207 -0.286548 0.0883583 ENERGY: 244000 2461.8827 739.1379 0.0000 0.0000 -55374.1111 -33993.6300 0.0000 0.0000 1709.7627 -84456.9577 314.1262 -84453.0569 -84440.3546 310.0173 -2.1237 -2.1237 55000000.0000 -2.2569 -2.2569 PRESSURE: 245000 -0.281732 -0.0482005 -0.378879 -0.0482005 -6.71427 0.054235 -0.378879 0.054235 -0.152901 GPRESSURE: 245000 -0.281732 -0.0482005 -0.378879 -0.0482005 -6.71427 0.054235 -0.378879 0.054235 -0.152901 PRESSAVG: 245000 0.413706 -0.308918 0.149534 -0.308918 -6.21292 -0.116773 0.149534 -0.116773 0.191756 GPRESSAVG: 245000 0.413706 -0.308918 0.149534 -0.308918 -6.21292 -0.116773 0.149534 -0.116773 0.191756 ENERGY: 245000 2436.8619 747.2802 0.0000 0.0000 -55413.7286 -33977.0727 0.0000 0.0000 1699.8513 -84506.8079 312.3053 -84494.8627 -84513.1919 309.6931 -2.3830 -2.3830 55000000.0000 -1.8692 -1.8692 PRESSURE: 246000 0.177125 -0.285883 -0.46445 -0.285883 -7.53913 1.31381 -0.46445 1.31381 0.103072 GPRESSURE: 246000 0.177125 -0.285883 -0.46445 -0.285883 -7.53913 1.31381 -0.46445 1.31381 0.103072 PRESSAVG: 246000 -0.137371 -0.0265416 -0.00552681 -0.0265416 -6.5001 -0.148844 -0.00552681 -0.148844 -0.173346 GPRESSAVG: 246000 -0.137371 -0.0265416 -0.00552681 -0.0265416 -6.5001 -0.148844 -0.00552681 -0.148844 -0.173346 ENERGY: 246000 2374.1705 743.7080 0.0000 0.0000 -55323.3493 -34001.2769 0.0000 0.0000 1698.9484 -84507.7993 312.1394 -84507.2363 -84480.6137 310.2274 -2.4196 -2.4196 55000000.0000 -2.2703 -2.2703 PRESSURE: 247000 -1.85306 -0.72373 -0.200258 -0.72373 -7.08993 0.783299 -0.200258 0.783299 0.603886 GPRESSURE: 247000 -1.85306 -0.72373 -0.200258 -0.72373 -7.08993 0.783299 -0.200258 0.783299 0.603886 PRESSAVG: 247000 -0.496322 0.180728 -0.0653102 0.180728 -6.29241 0.172085 -0.0653102 0.172085 0.285469 GPRESSAVG: 247000 -0.496322 0.180728 -0.0653102 0.180728 -6.29241 0.172085 -0.0653102 0.172085 0.285469 ENERGY: 247000 2456.1066 729.6092 0.0000 0.0000 -55419.9105 -33954.1822 0.0000 0.0000 1715.0265 -84473.3503 315.0933 -84460.3327 -84484.8880 309.4474 -2.7797 -2.7797 55000000.0000 -2.1678 -2.1678 PRESSURE: 248000 -1.30423 0.956767 -0.0196346 0.956767 -6.80955 1.20255 -0.0196346 1.20255 0.164267 GPRESSURE: 248000 -1.30423 0.956767 -0.0196346 0.956767 -6.80955 1.20255 -0.0196346 1.20255 0.164267 PRESSAVG: 248000 -0.631462 0.326455 -0.303051 0.326455 -6.86105 0.214844 -0.303051 0.214844 -0.0234936 GPRESSAVG: 248000 -0.631462 0.326455 -0.303051 0.326455 -6.86105 0.214844 -0.303051 0.214844 -0.0234936 ENERGY: 248000 2477.9515 748.9018 0.0000 0.0000 -55408.5801 -34016.7059 0.0000 0.0000 1674.2625 -84524.1702 307.6039 -84516.4788 -84517.5024 309.9582 -2.6498 -2.6498 55000000.0000 -2.5053 -2.5053 PRESSURE: 249000 -0.281241 0.351486 0.893893 0.351486 -5.82104 -0.142786 0.893893 -0.142786 0.578703 GPRESSURE: 249000 -0.281241 0.351486 0.893893 0.351486 -5.82104 -0.142786 0.893893 -0.142786 0.578703 PRESSAVG: 249000 -0.173582 0.417352 0.290089 0.417352 -6.08135 0.00988567 0.290089 0.00988567 0.445526 GPRESSAVG: 249000 -0.173582 0.417352 0.290089 0.417352 -6.08135 0.00988567 0.290089 0.00988567 0.445526 ENERGY: 249000 2426.9455 746.9393 0.0000 0.0000 -55494.0354 -33915.5186 0.0000 0.0000 1689.7287 -84545.9405 310.4455 -84537.7154 -84539.3342 310.0180 -1.8412 -1.8412 55000000.0000 -1.9365 -1.9365 PRESSURE: 250000 0.866083 0.441743 -0.487464 0.441743 -6.91778 0.868503 -0.487464 0.868503 -0.335874 GPRESSURE: 250000 0.866083 0.441743 -0.487464 0.441743 -6.91778 0.868503 -0.487464 0.868503 -0.335874 PRESSAVG: 250000 -0.776187 0.189089 -0.162419 0.189089 -6.6129 -0.0990937 -0.162419 -0.0990937 0.238536 GPRESSAVG: 250000 -0.776187 0.189089 -0.162419 0.189089 -6.6129 -0.0990937 -0.162419 -0.0990937 0.238536 TIMING: 250000 CPU: 2943.57, 0.0116654/step Wall: 2982.38, 0.0117899/step, 162.933 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 2478.8608 738.8387 0.0000 0.0000 -55594.5971 -33776.7672 0.0000 0.0000 1683.7776 -84469.8873 309.3521 -84467.4953 -84450.5513 309.7793 -2.1292 -2.1292 55000000.0000 -2.3835 -2.3835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 WRITING COORDINATES TO DCD FILE AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 251000 -1.33464 -0.0615333 -0.587427 -0.0615333 -6.88728 0.184075 -0.587427 0.184075 -0.377242 GPRESSURE: 251000 -1.33464 -0.0615333 -0.587427 -0.0615333 -6.88728 0.184075 -0.587427 0.184075 -0.377242 PRESSAVG: 251000 -0.904708 0.0617821 -0.0582164 0.0617821 -6.84369 -0.050097 -0.0582164 -0.050097 0.154061 GPRESSAVG: 251000 -0.904708 0.0617821 -0.0582164 0.0617821 -6.84369 -0.050097 -0.0582164 -0.050097 0.154061 ENERGY: 251000 2394.4296 756.4353 0.0000 0.0000 -55458.9082 -33854.2136 0.0000 0.0000 1678.0630 -84484.1939 308.3022 -84479.3843 -84469.4993 309.6016 -2.8664 -2.8664 55000000.0000 -2.5314 -2.5314 PRESSURE: 252000 -2.57432 -0.576567 -0.488286 -0.576567 -6.25877 -0.27944 -0.488286 -0.27944 -0.310604 GPRESSURE: 252000 -2.57432 -0.576567 -0.488286 -0.576567 -6.25877 -0.27944 -0.488286 -0.27944 -0.310604 PRESSAVG: 252000 -1.99757 0.207496 -0.39315 0.207496 -7.32608 -0.0948566 -0.39315 -0.0948566 -0.206862 GPRESSAVG: 252000 -1.99757 0.207496 -0.39315 0.207496 -7.32608 -0.0948566 -0.39315 -0.0948566 -0.206862 ENERGY: 252000 2456.1112 754.5286 0.0000 0.0000 -55408.9754 -33973.4677 0.0000 0.0000 1690.3593 -84481.4440 310.5613 -84476.7764 -84466.1334 309.9009 -3.0479 -3.0479 55000000.0000 -3.1768 -3.1768 PRESSURE: 253000 -1.31913 -0.58096 -0.909865 -0.58096 -8.05481 -0.378374 -0.909865 -0.378374 -0.599249 GPRESSURE: 253000 -1.31913 -0.58096 -0.909865 -0.58096 -8.05481 -0.378374 -0.909865 -0.378374 -0.599249 PRESSAVG: 253000 -1.53916 0.34852 -0.29974 0.34852 -7.34834 0.400321 -0.29974 0.400321 -0.0616105 GPRESSAVG: 253000 -1.53916 0.34852 -0.29974 0.34852 -7.34834 0.400321 -0.29974 0.400321 -0.0616105 ENERGY: 253000 2464.1844 799.9308 0.0000 0.0000 -55433.2355 -33989.2941 0.0000 0.0000 1627.2241 -84531.1903 298.9618 -84522.2123 -84527.2560 310.2076 -3.3244 -3.3244 55000000.0000 -2.9830 -2.9830 PRESSURE: 254000 0.802387 1.01146 1.52893 1.01146 -7.63029 -0.280267 1.52893 -0.280267 0.598323 GPRESSURE: 254000 0.802387 1.01146 1.52893 1.01146 -7.63029 -0.280267 1.52893 -0.280267 0.598323 PRESSAVG: 254000 -0.89813 0.175505 0.079178 0.175505 -6.76556 0.171568 0.079178 0.171568 0.0881381 GPRESSAVG: 254000 -0.89813 0.175505 0.079178 0.175505 -6.76556 0.171568 0.079178 0.171568 0.0881381 ENERGY: 254000 2456.3024 760.5513 0.0000 0.0000 -55438.8831 -33921.1381 0.0000 0.0000 1717.0733 -84426.0942 315.4694 -84420.6912 -84414.7600 310.5000 -2.0765 -2.0765 55000000.0000 -2.5252 -2.5252 PRESSURE: 255000 -1.27108 0.393775 0.90038 0.393775 -6.94417 -0.117178 0.90038 -0.117178 -1.8599 GPRESSURE: 255000 -1.27108 0.393775 0.90038 0.393775 -6.94417 -0.117178 0.90038 -0.117178 -1.8599 PRESSAVG: 255000 -0.51092 0.0915695 0.174741 0.0915695 -6.54094 0.301058 0.174741 0.301058 -0.29591 GPRESSAVG: 255000 -0.51092 0.0915695 0.174741 0.0915695 -6.54094 0.301058 0.174741 0.301058 -0.29591 ENERGY: 255000 2419.1338 744.0097 0.0000 0.0000 -55425.7450 -33923.0338 0.0000 0.0000 1764.4475 -84421.1878 324.1732 -84417.5368 -84406.6150 309.8567 -3.3584 -3.3584 55000000.0000 -2.4493 -2.4493 PRESSURE: 256000 -1.12442 -0.881975 0.550298 -0.881975 -5.77123 0.744908 0.550298 0.744908 -0.926349 GPRESSURE: 256000 -1.12442 -0.881975 0.550298 -0.881975 -5.77123 0.744908 0.550298 0.744908 -0.926349 PRESSAVG: 256000 -0.414429 -0.000956034 -0.0050472 -0.000956034 -6.37957 0.240983 -0.0050472 0.240983 -0.0643227 GPRESSAVG: 256000 -0.414429 -0.000956034 -0.0050472 -0.000956034 -6.37957 0.240983 -0.0050472 0.240983 -0.0643227 ENERGY: 256000 2416.9081 743.2389 0.0000 0.0000 -55487.5545 -33927.1393 0.0000 0.0000 1670.7540 -84583.7928 306.9593 -84577.3621 -84572.3199 309.4571 -2.6073 -2.6073 55000000.0000 -2.2861 -2.2861 PRESSURE: 257000 0.883329 -0.268658 0.491203 -0.268658 -7.23858 -0.322382 0.491203 -0.322382 -0.596981 GPRESSURE: 257000 0.883329 -0.268658 0.491203 -0.268658 -7.23858 -0.322382 0.491203 -0.322382 -0.596981 PRESSAVG: 257000 0.761772 0.209179 0.0668719 0.209179 -5.56595 0.0906172 0.0668719 0.0906172 -0.0479298 GPRESSAVG: 257000 0.761772 0.209179 0.0668719 0.209179 -5.56595 0.0906172 0.0668719 0.0906172 -0.0479298 ENERGY: 257000 2459.5657 721.4046 0.0000 0.0000 -55461.2431 -33967.7213 0.0000 0.0000 1692.1916 -84555.8026 310.8980 -84549.2434 -84545.6438 309.6441 -2.3174 -2.3174 55000000.0000 -1.6174 -1.6174 PRESSURE: 258000 -1.51442 -0.0214208 0.300132 -0.0214208 -5.74557 0.358054 0.300132 0.358054 0.863624 GPRESSURE: 258000 -1.51442 -0.0214208 0.300132 -0.0214208 -5.74557 0.358054 0.300132 0.358054 0.863624 PRESSAVG: 258000 -0.519864 0.0853609 0.385699 0.0853609 -5.71008 -0.0279998 0.385699 -0.0279998 0.185827 GPRESSAVG: 258000 -0.519864 0.0853609 0.385699 0.0853609 -5.71008 -0.0279998 0.385699 -0.0279998 0.185827 ENERGY: 258000 2384.2483 745.5512 0.0000 0.0000 -55433.8579 -33893.1077 0.0000 0.0000 1690.0523 -84507.1138 310.5049 -84499.3571 -84502.4577 310.8027 -2.1321 -2.1321 55000000.0000 -2.0147 -2.0147 PRESSURE: 259000 -0.914078 0.434783 0.57548 0.434783 -5.56837 0.0803468 0.57548 0.0803468 1.03252 GPRESSURE: 259000 -0.914078 0.434783 0.57548 0.434783 -5.56837 0.0803468 0.57548 0.0803468 1.03252 PRESSAVG: 259000 -0.382746 0.0967718 0.0883457 0.0967718 -5.67962 0.0457208 0.0883457 0.0457208 0.483928 GPRESSAVG: 259000 -0.382746 0.0967718 0.0883457 0.0967718 -5.67962 0.0457208 0.0883457 0.0457208 0.483928 ENERGY: 259000 2433.7722 724.6297 0.0000 0.0000 -55547.7690 -33831.7855 0.0000 0.0000 1699.8306 -84521.3220 312.3015 -84516.6475 -84507.5345 309.3848 -1.8166 -1.8166 55000000.0000 -1.8595 -1.8595 PRESSURE: 260000 -0.409135 0.0680437 -0.207566 0.0680437 -3.43455 0.403427 -0.207566 0.403427 0.516114 GPRESSURE: 260000 -0.409135 0.0680437 -0.207566 0.0680437 -3.43455 0.403427 -0.207566 0.403427 0.516114 PRESSAVG: 260000 0.160308 0.125042 0.167145 0.125042 -5.46364 -0.165329 0.167145 -0.165329 -0.156028 GPRESSAVG: 260000 0.160308 0.125042 0.167145 0.125042 -5.46364 -0.165329 0.167145 -0.165329 -0.156028 TIMING: 260000 CPU: 3060.3, 0.011673/step Wall: 3100.13, 0.0117748/step, 162.691 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 2462.0286 718.8498 0.0000 0.0000 -55510.2630 -33930.8062 0.0000 0.0000 1710.0330 -84550.1579 314.1759 -84548.9823 -84524.9382 309.7204 -1.1092 -1.1092 55000000.0000 -1.8198 -1.8198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 WRITING COORDINATES TO DCD FILE AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 261000 -0.400096 0.653444 -0.0897445 0.653444 -6.40153 0.0346258 -0.0897445 0.0346258 -0.895839 GPRESSURE: 261000 -0.400096 0.653444 -0.0897445 0.653444 -6.40153 0.0346258 -0.0897445 0.0346258 -0.895839 PRESSAVG: 261000 0.464111 0.0392681 0.0350003 0.0392681 -5.70447 -0.250186 0.0350003 -0.250186 0.00387553 GPRESSAVG: 261000 0.464111 0.0392681 0.0350003 0.0392681 -5.70447 -0.250186 0.0350003 -0.250186 0.00387553 ENERGY: 261000 2443.1705 736.2941 0.0000 0.0000 -55623.3679 -33896.2542 0.0000 0.0000 1674.0741 -84666.0834 307.5693 -84660.0871 -84653.8188 309.9648 -2.5658 -2.5658 55000000.0000 -1.7455 -1.7455 PRESSURE: 262000 0.218259 1.03775 -0.389345 1.03775 -6.35457 -0.131179 -0.389345 -0.131179 -1.09225 GPRESSURE: 262000 0.218259 1.03775 -0.389345 1.03775 -6.35457 -0.131179 -0.389345 -0.131179 -1.09225 PRESSAVG: 262000 0.242788 0.156094 0.285695 0.156094 -6.12584 -0.117204 0.285695 -0.117204 -0.0252142 GPRESSAVG: 262000 0.242788 0.156094 0.285695 0.156094 -6.12584 -0.117204 0.285695 -0.117204 -0.0252142 ENERGY: 262000 2493.9319 710.2207 0.0000 0.0000 -55552.9478 -33983.6145 0.0000 0.0000 1672.3650 -84660.0448 307.2553 -84655.3006 -84644.4485 309.8019 -2.4095 -2.4095 55000000.0000 -1.9694 -1.9694 PRESSURE: 263000 -0.328883 -0.298722 -1.39754 -0.298722 -6.20499 0.979877 -1.39754 0.979877 0.311197 GPRESSURE: 263000 -0.328883 -0.298722 -1.39754 -0.298722 -6.20499 0.979877 -1.39754 0.979877 0.311197 PRESSAVG: 263000 0.337492 0.397519 -0.1996 0.397519 -6.01661 0.355219 -0.1996 0.355219 0.215708 GPRESSAVG: 263000 0.337492 0.397519 -0.1996 0.397519 -6.01661 0.355219 -0.1996 0.355219 0.215708 ENERGY: 263000 2460.9219 702.7898 0.0000 0.0000 -55528.3510 -34005.6841 0.0000 0.0000 1674.7140 -84695.6095 307.6869 -84678.9968 -84713.0632 309.9958 -2.0742 -2.0742 55000000.0000 -1.8211 -1.8211 PRESSURE: 264000 0.452253 0.0123911 -0.707397 0.0123911 -7.31657 -0.533445 -0.707397 -0.533445 1.97841 GPRESSURE: 264000 0.452253 0.0123911 -0.707397 0.0123911 -7.31657 -0.533445 -0.707397 -0.533445 1.97841 PRESSAVG: 264000 -0.0844189 0.383773 -0.339978 0.383773 -6.29048 0.189176 -0.339978 0.189176 0.0888081 GPRESSAVG: 264000 -0.0844189 0.383773 -0.339978 0.383773 -6.29048 0.189176 -0.339978 0.189176 0.0888081 ENERGY: 264000 2506.4595 714.3863 0.0000 0.0000 -55677.2464 -34026.7390 0.0000 0.0000 1704.0921 -84779.0475 313.0844 -84773.9004 -84765.4941 309.5321 -1.6286 -1.6286 55000000.0000 -2.0954 -2.0954 PRESSURE: 265000 -1.91023 0.438602 0.455949 0.438602 -6.8221 0.237283 0.455949 0.237283 -0.536318 GPRESSURE: 265000 -1.91023 0.438602 0.455949 0.438602 -6.8221 0.237283 0.455949 0.237283 -0.536318 PRESSAVG: 265000 -0.150439 0.250146 -0.185449 0.250146 -6.12607 -0.238197 -0.185449 -0.238197 -0.0200972 GPRESSAVG: 265000 -0.150439 0.250146 -0.185449 0.250146 -6.12607 -0.238197 -0.185449 -0.238197 -0.0200972 ENERGY: 265000 2472.9889 737.5729 0.0000 0.0000 -55683.3792 -34003.0630 0.0000 0.0000 1649.0261 -84826.8543 302.9674 -84809.1360 -84849.1614 309.9448 -3.0895 -3.0895 55000000.0000 -2.0989 -2.0989 PRESSURE: 266000 -1.93527 1.1327 -0.0604789 1.1327 -5.24 0.0575008 -0.0604789 0.0575008 -0.271314 GPRESSURE: 266000 -1.93527 1.1327 -0.0604789 1.1327 -5.24 0.0575008 -0.0604789 0.0575008 -0.271314 PRESSAVG: 266000 -1.32109 0.405058 0.0204053 0.405058 -6.41365 0.230083 0.0204053 0.230083 -0.140769 GPRESSAVG: 266000 -1.32109 0.405058 0.0204053 0.405058 -6.41365 0.230083 0.0204053 0.230083 -0.140769 ENERGY: 266000 2387.4931 727.2345 0.0000 0.0000 -55757.7693 -33891.8434 0.0000 0.0000 1665.7878 -84869.0974 306.0469 -84853.1718 -84887.8607 309.6181 -2.4822 -2.4822 55000000.0000 -2.6252 -2.6252 PRESSURE: 267000 -1.48078 0.809166 0.708703 0.809166 -5.01498 -0.346908 0.708703 -0.346908 -0.114247 GPRESSURE: 267000 -1.48078 0.809166 0.708703 0.809166 -5.01498 -0.346908 0.708703 -0.346908 -0.114247 PRESSAVG: 267000 -0.674888 0.688212 0.00129948 0.688212 -6.03915 -0.0894209 0.00129948 -0.0894209 -0.218777 GPRESSAVG: 267000 -0.674888 0.688212 0.00129948 0.688212 -6.03915 -0.0894209 0.00129948 -0.0894209 -0.218777 ENERGY: 267000 2461.2330 731.5608 0.0000 0.0000 -55788.9339 -34000.8347 0.0000 0.0000 1715.6048 -84881.3699 315.1996 -84879.0109 -84859.9767 309.9833 -2.2033 -2.2033 55000000.0000 -2.3109 -2.3109 PRESSURE: 268000 -0.430034 1.11544 0.508499 1.11544 -5.60643 0.186582 0.508499 0.186582 0.763983 GPRESSURE: 268000 -0.430034 1.11544 0.508499 1.11544 -5.60643 0.186582 0.508499 0.186582 0.763983 PRESSAVG: 268000 -0.609669 0.280024 0.0360355 0.280024 -5.98232 -0.281136 0.0360355 -0.281136 0.102464 GPRESSAVG: 268000 -0.609669 0.280024 0.0360355 0.280024 -5.98232 -0.281136 0.0360355 -0.281136 0.102464 ENERGY: 268000 2448.3094 728.3180 0.0000 0.0000 -55878.4286 -33867.5770 0.0000 0.0000 1679.6308 -84889.7474 308.5902 -84885.9097 -84873.4041 310.2416 -1.7575 -1.7575 55000000.0000 -2.1632 -2.1632 PRESSURE: 269000 -0.981991 0.467349 -0.0800491 0.467349 -6.79826 -0.342779 -0.0800491 -0.342779 -0.423884 GPRESSURE: 269000 -0.981991 0.467349 -0.0800491 0.467349 -6.79826 -0.342779 -0.0800491 -0.342779 -0.423884 PRESSAVG: 269000 -0.545087 0.487583 -0.124837 0.487583 -6.44485 -0.119917 -0.124837 -0.119917 -0.148352 GPRESSAVG: 269000 -0.545087 0.487583 -0.124837 0.487583 -6.44485 -0.119917 -0.124837 -0.119917 -0.148352 ENERGY: 269000 2437.2687 698.6855 0.0000 0.0000 -55872.8063 -33876.1890 0.0000 0.0000 1724.6973 -84888.3438 316.8701 -84889.8252 -84858.0683 310.5569 -2.7347 -2.7347 55000000.0000 -2.3794 -2.3794 PRESSURE: 270000 -0.572987 0.405286 0.774739 0.405286 -6.64005 -0.456459 0.774739 -0.456459 0.464821 GPRESSURE: 270000 -0.572987 0.405286 0.774739 0.405286 -6.64005 -0.456459 0.774739 -0.456459 0.464821 PRESSAVG: 270000 -0.436545 0.490446 -0.112119 0.490446 -5.93301 0.0541383 -0.112119 0.0541383 0.460986 GPRESSAVG: 270000 -0.436545 0.490446 -0.112119 0.490446 -5.93301 0.0541383 -0.112119 0.0541383 0.460986 TIMING: 270000 CPU: 3177.69, 0.0117392/step Wall: 3218.79, 0.0118662/step, 163.922 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 2425.8845 747.0451 0.0000 0.0000 -55780.4529 -34027.2931 0.0000 0.0000 1685.9718 -84948.8447 309.7552 -84938.0144 -84952.6763 309.8624 -2.2494 -2.2494 55000000.0000 -1.9695 -1.9695 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE AT STEP 270000 WRITING COORDINATES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 271000 0.0748675 0.175391 -1.11549 0.175391 -5.7959 -0.448048 -1.11549 -0.448048 0.258562 GPRESSURE: 271000 0.0748675 0.175391 -1.11549 0.175391 -5.7959 -0.448048 -1.11549 -0.448048 0.258562 PRESSAVG: 271000 -0.209105 0.253858 0.105355 0.253858 -6.07202 -0.108543 0.105355 -0.108543 -0.178774 GPRESSAVG: 271000 -0.209105 0.253858 0.105355 0.253858 -6.07202 -0.108543 0.105355 -0.108543 -0.178774 ENERGY: 271000 2419.7731 711.7690 0.0000 0.0000 -55822.0525 -33958.4047 0.0000 0.0000 1672.0649 -84976.8502 307.2002 -84967.2938 -84975.2883 308.6180 -1.8208 -1.8208 55000000.0000 -2.1533 -2.1533 PRESSURE: 272000 0.656267 0.405027 -0.495202 0.405027 -4.72882 0.149346 -0.495202 0.149346 0.662806 GPRESSURE: 272000 0.656267 0.405027 -0.495202 0.405027 -4.72882 0.149346 -0.495202 0.149346 0.662806 PRESSAVG: 272000 -0.0966557 0.577042 -0.133843 0.577042 -5.56618 -0.065827 -0.133843 -0.065827 -0.110577 GPRESSAVG: 272000 -0.0966557 0.577042 -0.133843 0.577042 -5.56618 -0.065827 -0.133843 -0.065827 -0.110577 ENERGY: 272000 2458.8843 740.6592 0.0000 0.0000 -55879.3246 -33920.5716 0.0000 0.0000 1680.0555 -84920.2972 308.6683 -84918.5123 -84897.6836 310.2800 -1.1366 -1.1366 55000000.0000 -1.9245 -1.9245 PRESSURE: 273000 0.397603 0.653473 -0.198272 0.653473 -6.23434 -0.298279 -0.198272 -0.298279 -0.552995 GPRESSURE: 273000 0.397603 0.653473 -0.198272 0.653473 -6.23434 -0.298279 -0.198272 -0.298279 -0.552995 PRESSAVG: 273000 0.0773047 0.615004 0.0119418 0.615004 -5.40118 0.110899 0.0119418 0.110899 0.510636 GPRESSAVG: 273000 0.0773047 0.615004 0.0119418 0.615004 -5.40118 0.110899 0.0119418 0.110899 0.510636 ENERGY: 273000 2420.8276 726.9277 0.0000 0.0000 -55712.8659 -34033.7187 0.0000 0.0000 1693.7010 -84905.1284 311.1753 -84900.2297 -84891.5499 309.9598 -2.1299 -2.1299 55000000.0000 -1.6044 -1.6044 PRESSURE: 274000 -1.33068 1.09382 0.413562 1.09382 -5.94562 0.210566 0.413562 0.210566 0.919732 GPRESSURE: 274000 -1.33068 1.09382 0.413562 1.09382 -5.94562 0.210566 0.413562 0.210566 0.919732 PRESSAVG: 274000 -0.417572 0.658096 0.0745532 0.658096 -5.94233 -0.147533 0.0745532 -0.147533 -0.0997536 GPRESSAVG: 274000 -0.417572 0.658096 0.0745532 0.658096 -5.94233 -0.147533 0.0745532 -0.147533 -0.0997536 ENERGY: 274000 2450.8052 728.0290 0.0000 0.0000 -55866.3325 -33965.3913 0.0000 0.0000 1715.3585 -84937.5311 315.1543 -84933.4308 -84921.1516 309.1534 -2.1189 -2.1189 55000000.0000 -2.1532 -2.1532 PRESSURE: 275000 0.0751947 0.5328 -0.624887 0.5328 -4.9126 0.267839 -0.624887 0.267839 -0.176452 GPRESSURE: 275000 0.0751947 0.5328 -0.624887 0.5328 -4.9126 0.267839 -0.624887 0.267839 -0.176452 PRESSAVG: 275000 -0.0283118 0.66342 0.232881 0.66342 -5.58112 -0.0323182 0.232881 -0.0323182 0.152703 GPRESSAVG: 275000 -0.0283118 0.66342 0.232881 0.66342 -5.58112 -0.0323182 0.232881 -0.0323182 0.152703 ENERGY: 275000 2446.8340 717.1652 0.0000 0.0000 -55937.8614 -33894.1496 0.0000 0.0000 1659.9843 -85008.0275 304.9807 -85005.2217 -84986.7382 310.1094 -1.6713 -1.6713 55000000.0000 -1.8189 -1.8189 PRESSURE: 276000 -0.0672167 0.891555 -0.144329 0.891555 -7.05884 0.290958 -0.144329 0.290958 -1.13414 GPRESSURE: 276000 -0.0672167 0.891555 -0.144329 0.891555 -7.05884 0.290958 -0.144329 0.290958 -1.13414 PRESSAVG: 276000 -0.89767 0.850223 -0.100474 0.850223 -5.74171 -0.0745288 -0.100474 -0.0745288 -0.0613247 GPRESSAVG: 276000 -0.89767 0.850223 -0.100474 0.850223 -5.74171 -0.0745288 -0.100474 -0.0745288 -0.0613247 ENERGY: 276000 2461.3697 716.2999 0.0000 0.0000 -55854.4036 -33988.0749 0.0000 0.0000 1709.5506 -84955.2582 314.0872 -84948.2959 -84947.6308 309.2086 -2.7534 -2.7534 55000000.0000 -2.2336 -2.2336 PRESSURE: 277000 -1.08622 0.202055 -0.300578 0.202055 -7.7624 0.203801 -0.300578 0.203801 0.898591 GPRESSURE: 277000 -1.08622 0.202055 -0.300578 0.202055 -7.7624 0.203801 -0.300578 0.203801 0.898591 PRESSAVG: 277000 -1.03954 0.638992 0.0467306 0.638992 -6.41975 0.0196838 0.0467306 0.0196838 0.353789 GPRESSAVG: 277000 -1.03954 0.638992 0.0467306 0.638992 -6.41975 0.0196838 0.0467306 0.0196838 0.353789 ENERGY: 277000 2510.6028 729.8782 0.0000 0.0000 -55841.6335 -34053.6231 0.0000 0.0000 1697.3678 -84957.4079 311.8490 -84948.1920 -84955.6870 310.8220 -2.6500 -2.6500 55000000.0000 -2.3685 -2.3685 PRESSURE: 278000 0.196576 0.365775 0.203322 0.365775 -6.27624 -0.0743582 0.203322 -0.0743582 -0.0240916 GPRESSURE: 278000 0.196576 0.365775 0.203322 0.365775 -6.27624 -0.0743582 0.203322 -0.0743582 -0.0240916 PRESSAVG: 278000 -0.448488 0.760517 -0.0176105 0.760517 -6.28498 0.0813803 -0.0176105 0.0813803 0.181364 GPRESSAVG: 278000 -0.448488 0.760517 -0.0176105 0.760517 -6.28498 0.0813803 -0.0176105 0.0813803 0.181364 ENERGY: 278000 2536.6498 731.0652 0.0000 0.0000 -55907.2684 -34007.2672 0.0000 0.0000 1712.9439 -84933.8767 314.7107 -84930.7982 -84914.8940 310.7419 -2.0346 -2.0346 55000000.0000 -2.1840 -2.1840 PRESSURE: 279000 -0.915347 0.0971361 0.903534 0.0971361 -6.67883 -0.892909 0.903534 -0.892909 -0.939496 GPRESSURE: 279000 -0.915347 0.0971361 0.903534 0.0971361 -6.67883 -0.892909 0.903534 -0.892909 -0.939496 PRESSAVG: 279000 -0.42803 0.497464 -0.0137971 0.497464 -6.02695 -0.172369 -0.0137971 -0.172369 0.0475808 GPRESSAVG: 279000 -0.42803 0.497464 -0.0137971 0.497464 -6.02695 -0.172369 -0.0137971 -0.172369 0.0475808 ENERGY: 279000 2532.6578 713.3046 0.0000 0.0000 -55801.3337 -34109.1190 0.0000 0.0000 1674.6759 -84989.8144 307.6799 -84984.3184 -84975.2900 310.0703 -2.8446 -2.8446 55000000.0000 -2.1358 -2.1358 PRESSURE: 280000 -0.789391 -0.298202 0.67154 -0.298202 -4.99814 -0.55136 0.67154 -0.55136 0.970323 GPRESSURE: 280000 -0.789391 -0.298202 0.67154 -0.298202 -4.99814 -0.55136 0.67154 -0.55136 0.970323 PRESSAVG: 280000 -0.567876 0.488228 0.500056 0.488228 -6.36763 -0.164638 0.500056 -0.164638 0.138455 GPRESSAVG: 280000 -0.567876 0.488228 0.500056 0.488228 -6.36763 -0.164638 0.500056 -0.164638 0.138455 TIMING: 280000 CPU: 3295.09, 0.0117394/step Wall: 3337.27, 0.0118487/step, 163.647 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 2481.1782 720.4108 0.0000 0.0000 -55786.1937 -34094.3013 0.0000 0.0000 1650.2930 -85028.6130 303.2001 -85014.8953 -85037.4584 309.9006 -1.6057 -1.6057 55000000.0000 -2.2657 -2.2657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 WRITING COORDINATES TO DCD FILE AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 281000 -1.43901 0.358242 0.658504 0.358242 -6.99619 -0.139595 0.658504 -0.139595 0.711598 GPRESSURE: 281000 -1.43901 0.358242 0.658504 0.358242 -6.99619 -0.139595 0.658504 -0.139595 0.711598 PRESSAVG: 281000 -0.386179 -0.0246163 -0.0437712 -0.0246163 -6.09162 -0.0928783 -0.0437712 -0.0928783 -0.090197 GPRESSAVG: 281000 -0.386179 -0.0246163 -0.0437712 -0.0246163 -6.09162 -0.0928783 -0.0437712 -0.0928783 -0.090197 ENERGY: 281000 2549.2668 746.9458 0.0000 0.0000 -55914.1666 -34036.2644 0.0000 0.0000 1692.2955 -84961.9229 310.9171 -84955.5789 -84952.1063 309.6861 -2.5745 -2.5745 55000000.0000 -2.1893 -2.1893 PRESSURE: 282000 -0.292533 0.0116384 -0.249322 0.0116384 -6.60736 -0.625397 -0.249322 -0.625397 -0.52033 GPRESSURE: 282000 -0.292533 0.0116384 -0.249322 0.0116384 -6.60736 -0.625397 -0.249322 -0.625397 -0.52033 PRESSAVG: 282000 -0.721791 0.1008 -0.123638 0.1008 -6.13848 -0.0978341 -0.123638 -0.0978341 0.274888 GPRESSAVG: 282000 -0.721791 0.1008 -0.123638 0.1008 -6.13848 -0.0978341 -0.123638 -0.0978341 0.274888 ENERGY: 282000 2438.8131 710.2343 0.0000 0.0000 -55781.5441 -33991.7455 0.0000 0.0000 1655.0782 -84969.1640 304.0793 -84955.8338 -84979.4437 309.8161 -2.4734 -2.4734 55000000.0000 -2.1951 -2.1951 PRESSURE: 283000 0.188977 -0.490463 -0.125999 -0.490463 -5.81234 0.112942 -0.125999 0.112942 0.169472 GPRESSURE: 283000 0.188977 -0.490463 -0.125999 -0.490463 -5.81234 0.112942 -0.125999 0.112942 0.169472 PRESSAVG: 283000 -0.537175 0.105602 -0.141296 0.105602 -6.47472 -0.0932094 -0.141296 -0.0932094 0.0962867 GPRESSAVG: 283000 -0.537175 0.105602 -0.141296 0.105602 -6.47472 -0.0932094 -0.141296 -0.0932094 0.0962867 ENERGY: 283000 2493.7958 743.4089 0.0000 0.0000 -55914.8196 -33956.2572 0.0000 0.0000 1728.2749 -84905.5972 317.5274 -84899.2069 -84895.7115 310.0111 -1.8180 -1.8180 55000000.0000 -2.3052 -2.3052 PRESSURE: 284000 0.511282 -0.247952 -0.485365 -0.247952 -6.76194 -0.206228 -0.485365 -0.206228 -1.59947 GPRESSURE: 284000 0.511282 -0.247952 -0.485365 -0.247952 -6.76194 -0.206228 -0.485365 -0.206228 -1.59947 PRESSAVG: 284000 -0.0256117 0.20061 -0.337013 0.20061 -6.34041 -0.0315874 -0.337013 -0.0315874 0.342455 GPRESSAVG: 284000 -0.0256117 0.20061 -0.337013 0.20061 -6.34041 -0.0315874 -0.337013 -0.0315874 0.342455 ENERGY: 284000 2484.6318 712.4722 0.0000 0.0000 -55800.6725 -34061.4067 0.0000 0.0000 1675.9738 -84989.0014 307.9184 -84974.0076 -85003.7760 310.1313 -2.6167 -2.6167 55000000.0000 -2.0079 -2.0079 PRESSURE: 285000 -2.01374 0.0334968 0.129255 0.0334968 -6.39319 0.682037 0.129255 0.682037 1.24216 GPRESSURE: 285000 -2.01374 0.0334968 0.129255 0.0334968 -6.39319 0.682037 0.129255 0.682037 1.24216 PRESSAVG: 285000 -0.626508 0.428878 -0.241719 0.428878 -6.4288 0.0495196 -0.241719 0.0495196 -0.00226869 GPRESSAVG: 285000 -0.626508 0.428878 -0.241719 0.428878 -6.4288 0.0495196 -0.241719 0.0495196 -0.00226869 ENERGY: 285000 2483.7821 735.8171 0.0000 0.0000 -55830.9253 -34061.7456 0.0000 0.0000 1710.1862 -84962.8855 314.2040 -84957.2393 -84951.0778 309.5989 -2.3883 -2.3883 55000000.0000 -2.3525 -2.3525 PRESSURE: 286000 -0.386206 0.614422 -0.19714 0.614422 -8.88014 -0.591102 -0.19714 -0.591102 -1.76278 GPRESSURE: 286000 -0.386206 0.614422 -0.19714 0.614422 -8.88014 -0.591102 -0.19714 -0.591102 -1.76278 PRESSAVG: 286000 0.475679 0.238353 -0.0368806 0.238353 -5.99945 -0.259714 -0.0368806 -0.259714 0.369792 GPRESSAVG: 286000 0.475679 0.238353 -0.0368806 0.238353 -5.99945 -0.259714 -0.0368806 -0.259714 0.369792 ENERGY: 286000 2511.6589 704.7213 0.0000 0.0000 -55782.6303 -34131.0840 0.0000 0.0000 1626.3350 -85070.9991 298.7985 -85067.1496 -85050.3998 310.1637 -3.6764 -3.6764 55000000.0000 -1.7180 -1.7180 PRESSURE: 287000 -0.685423 -0.190004 -1.08716 -0.190004 -5.70762 0.10572 -1.08716 0.10572 0.334449 GPRESSURE: 287000 -0.685423 -0.190004 -1.08716 -0.190004 -5.70762 0.10572 -1.08716 0.10572 0.334449 PRESSAVG: 287000 0.468668 -0.160766 -0.0768548 -0.160766 -6.17697 0.169567 -0.0768548 0.169567 0.123501 GPRESSAVG: 287000 0.468668 -0.160766 -0.0768548 -0.160766 -6.17697 0.169567 -0.0768548 0.169567 0.123501 ENERGY: 287000 2495.8620 748.0373 0.0000 0.0000 -55859.5530 -34011.3005 0.0000 0.0000 1684.4296 -84942.5246 309.4719 -84935.0368 -84935.3222 310.7648 -2.0195 -2.0195 55000000.0000 -1.8616 -1.8616 PRESSURE: 288000 0.11078 -0.17576 0.338438 -0.17576 -6.72173 -0.0744759 0.338438 -0.0744759 -1.50378 GPRESSURE: 288000 0.11078 -0.17576 0.338438 -0.17576 -6.72173 -0.0744759 0.338438 -0.0744759 -1.50378 PRESSAVG: 288000 0.144058 0.0354033 -0.206837 0.0354033 -6.2282 -0.182785 -0.206837 -0.182785 -0.0984733 GPRESSAVG: 288000 0.144058 0.0354033 -0.206837 0.0354033 -6.2282 -0.182785 -0.206837 -0.182785 -0.0984733 ENERGY: 288000 2484.5025 728.1943 0.0000 0.0000 -55789.9948 -34062.5273 0.0000 0.0000 1703.9206 -84935.9047 313.0529 -84925.0825 -84940.6310 310.3214 -2.7049 -2.7049 55000000.0000 -2.0609 -2.0609 PRESSURE: 289000 0.408157 0.652035 -0.371303 0.652035 -5.51353 0.390149 -0.371303 0.390149 -0.148988 GPRESSURE: 289000 0.408157 0.652035 -0.371303 0.652035 -5.51353 0.390149 -0.371303 0.390149 -0.148988 PRESSAVG: 289000 0.140362 0.00156428 -0.0447867 0.00156428 -6.51119 0.0681272 -0.0447867 0.0681272 -0.506957 GPRESSAVG: 289000 0.140362 0.00156428 -0.0447867 0.00156428 -6.51119 0.0681272 -0.0447867 0.0681272 -0.506957 ENERGY: 289000 2507.1411 732.2014 0.0000 0.0000 -55906.8973 -34061.6902 0.0000 0.0000 1718.9036 -85010.3414 315.8056 -85003.4334 -85001.3639 310.0755 -1.7515 -1.7515 55000000.0000 -2.2926 -2.2926 PRESSURE: 290000 0.547002 -0.29902 -0.240369 -0.29902 -7.6191 0.279671 -0.240369 0.279671 -1.42866 GPRESSURE: 290000 0.547002 -0.29902 -0.240369 -0.29902 -7.6191 0.279671 -0.240369 0.279671 -1.42866 PRESSAVG: 290000 0.643967 -0.172675 0.00906989 -0.172675 -5.80728 -0.0783954 0.00906989 -0.0783954 -0.116657 GPRESSAVG: 290000 0.643967 -0.172675 0.00906989 -0.172675 -5.80728 -0.0783954 0.00906989 -0.0783954 -0.116657 TIMING: 290000 CPU: 3412.87, 0.0117777/step Wall: 3456.36, 0.0119083/step, 164.438 hours remaining, 11524 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 2479.2984 741.9639 0.0000 0.0000 -55921.4511 -33976.4443 0.0000 0.0000 1685.8838 -84990.7493 309.7391 -84977.2715 -85003.1463 309.8698 -2.8336 -2.8336 55000000.0000 -1.7600 -1.7600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE AT STEP 290000 WRITING COORDINATES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 291000 -0.971017 0.0325817 -0.204987 0.0325817 -6.88066 -0.179481 -0.204987 -0.179481 -0.736249 GPRESSURE: 291000 -0.971017 0.0325817 -0.204987 0.0325817 -6.88066 -0.179481 -0.204987 -0.179481 -0.736249 PRESSAVG: 291000 0.0411859 -0.162852 0.0550632 -0.162852 -6.44631 -0.0733914 0.0550632 -0.0733914 0.127786 GPRESSAVG: 291000 0.0411859 -0.162852 0.0550632 -0.162852 -6.44631 -0.0733914 0.0550632 -0.0733914 0.127786 ENERGY: 291000 2454.0894 754.8817 0.0000 0.0000 -55857.4711 -33986.7856 0.0000 0.0000 1651.8378 -84983.4479 303.4840 -84975.3712 -84978.8142 309.8408 -2.8626 -2.8626 55000000.0000 -2.0924 -2.0924 PRESSURE: 292000 -0.326666 0.608664 0.346334 0.608664 -6.67671 -0.00452326 0.346334 -0.00452326 0.252456 GPRESSURE: 292000 -0.326666 0.608664 0.346334 0.608664 -6.67671 -0.00452326 0.346334 -0.00452326 0.252456 PRESSAVG: 292000 -0.0247275 -0.0196226 0.195263 -0.0196226 -6.58237 -0.213973 0.195263 -0.213973 -0.18402 GPRESSAVG: 292000 -0.0247275 -0.0196226 0.195263 -0.0196226 -6.58237 -0.213973 0.195263 -0.213973 -0.18402 ENERGY: 292000 2513.6794 747.7281 0.0000 0.0000 -55902.3884 -34076.0291 0.0000 0.0000 1674.8112 -85042.1988 307.7048 -85037.1177 -85027.8357 310.9213 -2.2503 -2.2503 55000000.0000 -2.2637 -2.2637 PRESSURE: 293000 0.559779 0.900612 -0.661603 0.900612 -5.55104 -0.936763 -0.661603 -0.936763 0.367158 GPRESSURE: 293000 0.559779 0.900612 -0.661603 0.900612 -5.55104 -0.936763 -0.661603 -0.936763 0.367158 PRESSAVG: 293000 -0.284012 0.0460759 -0.328466 0.0460759 -6.44769 -0.0125982 -0.328466 -0.0125982 0.100966 GPRESSAVG: 293000 -0.284012 0.0460759 -0.328466 0.0460759 -6.44769 -0.0125982 -0.328466 -0.0125982 0.100966 ENERGY: 293000 2429.9322 743.7412 0.0000 0.0000 -56017.1679 -33962.7894 0.0000 0.0000 1636.0919 -85170.1920 300.5910 -85156.5482 -85180.9709 309.7138 -1.5414 -1.5414 55000000.0000 -2.2102 -2.2102 PRESSURE: 294000 -0.733369 -0.286992 -0.635473 -0.286992 -6.15423 0.730998 -0.635473 0.730998 -0.506552 GPRESSURE: 294000 -0.733369 -0.286992 -0.635473 -0.286992 -6.15423 0.730998 -0.635473 0.730998 -0.506552 PRESSAVG: 294000 -0.133686 0.130895 -0.482646 0.130895 -6.25626 0.124377 -0.482646 0.124377 -0.10975 GPRESSAVG: 294000 -0.133686 0.130895 -0.482646 0.130895 -6.25626 0.124377 -0.482646 0.124377 -0.10975 ENERGY: 294000 2442.6901 734.1094 0.0000 0.0000 -55939.2624 -34046.4861 0.0000 0.0000 1713.1692 -85095.7799 314.7521 -85095.5603 -85068.0582 310.5816 -2.4647 -2.4647 55000000.0000 -2.1666 -2.1666 PRESSURE: 295000 0.587059 -0.201182 -0.16192 -0.201182 -5.94117 -0.249268 -0.16192 -0.249268 0.123274 GPRESSURE: 295000 0.587059 -0.201182 -0.16192 -0.201182 -5.94117 -0.249268 -0.16192 -0.249268 0.123274 PRESSAVG: 295000 -0.581039 0.207087 -0.654382 0.207087 -6.68983 -0.138598 -0.654382 -0.138598 -0.214792 GPRESSAVG: 295000 -0.581039 0.207087 -0.654382 0.207087 -6.68983 -0.138598 -0.654382 -0.138598 -0.214792 ENERGY: 295000 2483.9127 750.6735 0.0000 0.0000 -55954.7493 -34085.8443 0.0000 0.0000 1722.2828 -85083.7246 316.4265 -85077.8074 -85072.5381 310.3499 -1.7436 -1.7436 55000000.0000 -2.4952 -2.4952 PRESSURE: 296000 -0.048858 0.640207 0.245237 0.640207 -4.96331 0.0542472 0.245237 0.0542472 0.0201479 GPRESSURE: 296000 -0.048858 0.640207 0.245237 0.640207 -4.96331 0.0542472 0.245237 0.0542472 0.0201479 PRESSAVG: 296000 -0.330104 0.39964 -0.0795751 0.39964 -6.50291 0.0977031 -0.0795751 0.0977031 -0.36933 GPRESSAVG: 296000 -0.330104 0.39964 -0.0795751 0.39964 -6.50291 0.0977031 -0.0795751 0.0977031 -0.36933 ENERGY: 296000 2480.4722 731.3511 0.0000 0.0000 -56003.0025 -33990.9859 0.0000 0.0000 1753.9629 -85028.2022 322.2469 -85031.0394 -84992.8194 310.2313 -1.6640 -1.6640 55000000.0000 -2.4008 -2.4008 PRESSURE: 297000 -0.482446 0.168186 0.571886 0.168186 -4.47503 0.263517 0.571886 0.263517 1.25293 GPRESSURE: 297000 -0.482446 0.168186 0.571886 0.168186 -4.47503 0.263517 0.571886 0.263517 1.25293 PRESSAVG: 297000 -0.308156 0.205066 0.0284028 0.205066 -6.4615 0.064192 0.0284028 0.064192 0.0370365 GPRESSAVG: 297000 -0.308156 0.205066 0.0284028 0.205066 -6.4615 0.064192 0.0284028 0.064192 0.0370365 ENERGY: 297000 2448.9151 745.2416 0.0000 0.0000 -56043.4425 -33959.9581 0.0000 0.0000 1659.5412 -85149.7028 304.8993 -85143.6060 -85137.2984 309.3063 -1.2348 -1.2348 55000000.0000 -2.2442 -2.2442 PRESSURE: 298000 -1.46405 0.702017 -0.0236652 0.702017 -7.49993 -0.0596728 -0.0236652 -0.0596728 -0.697624 GPRESSURE: 298000 -1.46405 0.702017 -0.0236652 0.702017 -7.49993 -0.0596728 -0.0236652 -0.0596728 -0.697624 PRESSAVG: 298000 -0.396212 0.338966 -0.0472171 0.338966 -6.75439 0.14269 -0.0472171 0.14269 0.181319 GPRESSAVG: 298000 -0.396212 0.338966 -0.0472171 0.338966 -6.75439 0.14269 -0.0472171 0.14269 0.181319 ENERGY: 298000 2515.9161 738.8050 0.0000 0.0000 -56040.6573 -34052.8803 0.0000 0.0000 1703.0169 -85135.7996 312.8869 -85122.0653 -85148.4385 309.2757 -3.2205 -3.2205 55000000.0000 -2.3231 -2.3231 PRESSURE: 299000 0.899127 1.27511 -0.657656 1.27511 -6.67104 -0.567497 -0.657656 -0.567497 0.745217 GPRESSURE: 299000 0.899127 1.27511 -0.657656 1.27511 -6.67104 -0.567497 -0.657656 -0.567497 0.745217 PRESSAVG: 299000 0.187002 0.529331 0.0405846 0.529331 -6.51438 0.121101 0.0405846 0.121101 0.191049 GPRESSAVG: 299000 0.187002 0.529331 0.0405846 0.529331 -6.51438 0.121101 0.0405846 0.121101 0.191049 ENERGY: 299000 2507.9643 738.6154 0.0000 0.0000 -55924.7868 -34123.8364 0.0000 0.0000 1692.0370 -85110.0066 310.8696 -85101.4557 -85107.1134 309.9962 -1.6756 -1.6756 55000000.0000 -2.0454 -2.0454 PRESSURE: 300000 0.0494958 0.757086 0.351887 0.757086 -5.72565 0.225805 0.351887 0.225805 1.16358 GPRESSURE: 300000 0.0494958 0.757086 0.351887 0.757086 -5.72565 0.225805 0.351887 0.225805 1.16358 PRESSAVG: 300000 -0.89451 0.378018 0.035009 0.378018 -6.43734 0.156752 0.035009 0.156752 0.13994 GPRESSAVG: 300000 -0.89451 0.378018 0.035009 0.378018 -6.43734 0.156752 0.035009 0.156752 0.13994 TIMING: 300000 CPU: 3530.22, 0.0117354/step Wall: 3574.74, 0.0118387/step, 163.443 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 2453.2170 715.9300 0.0000 0.0000 -55926.3940 -34060.2139 0.0000 0.0000 1730.4404 -85087.0204 317.9252 -85082.2470 -85072.8855 310.0456 -1.5042 -1.5042 55000000.0000 -2.3973 -2.3973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 301000 -1.02411 0.0619531 -0.142046 0.0619531 -8.17087 -0.393564 -0.142046 -0.393564 -1.29972 GPRESSURE: 301000 -1.02411 0.0619531 -0.142046 0.0619531 -8.17087 -0.393564 -0.142046 -0.393564 -1.29972 PRESSAVG: 301000 -0.592146 0.458346 -0.0421803 0.458346 -6.82962 -0.348998 -0.0421803 -0.348998 -0.172213 GPRESSAVG: 301000 -0.592146 0.458346 -0.0421803 0.458346 -6.82962 -0.348998 -0.0421803 -0.348998 -0.172213 ENERGY: 301000 2495.6741 692.6263 0.0000 0.0000 -55859.5667 -34130.8635 0.0000 0.0000 1672.9641 -85129.1657 307.3654 -85123.1992 -85119.1395 310.0774 -3.4982 -3.4982 55000000.0000 -2.5313 -2.5313 PRESSURE: 302000 -1.9284 -0.509397 0.728688 -0.509397 -7.94688 -0.706701 0.728688 -0.706701 0.335974 GPRESSURE: 302000 -1.9284 -0.509397 0.728688 -0.509397 -7.94688 -0.706701 0.728688 -0.706701 0.335974 PRESSAVG: 302000 -1.0291 0.398989 -0.187946 0.398989 -7.0769 -0.169157 -0.187946 -0.169157 0.112432 GPRESSAVG: 302000 -1.0291 0.398989 -0.187946 0.398989 -7.0769 -0.169157 -0.187946 -0.169157 0.112432 ENERGY: 302000 2514.3616 722.4678 0.0000 0.0000 -55926.8762 -34125.2907 0.0000 0.0000 1683.6333 -85131.7042 309.3256 -85123.7420 -85125.4429 310.4458 -3.1798 -3.1798 55000000.0000 -2.6645 -2.6645 PRESSURE: 303000 0.540299 0.0619044 0.288086 0.0619044 -6.08 0.64037 0.288086 0.64037 0.639273 GPRESSURE: 303000 0.540299 0.0619044 0.288086 0.0619044 -6.08 0.64037 0.288086 0.64037 0.639273 PRESSAVG: 303000 -0.785039 0.0671836 0.327671 0.0671836 -6.96421 0.0423833 0.327671 0.0423833 -0.0346909 GPRESSAVG: 303000 -0.785039 0.0671836 0.327671 0.0671836 -6.96421 0.0423833 0.327671 0.0423833 -0.0346909 ENERGY: 303000 2502.5644 724.3067 0.0000 0.0000 -56009.1526 -34056.7257 0.0000 0.0000 1655.9950 -85183.0121 304.2478 -85170.1329 -85190.4414 309.9482 -1.6335 -1.6335 55000000.0000 -2.5946 -2.5946 PRESSURE: 304000 -0.810676 -0.81821 0.279319 -0.81821 -7.70946 -0.310967 0.279319 -0.310967 -0.0919994 GPRESSURE: 304000 -0.810676 -0.81821 0.279319 -0.81821 -7.70946 -0.310967 0.279319 -0.310967 -0.0919994 PRESSAVG: 304000 -0.186913 -0.0524384 -0.105401 -0.0524384 -6.07837 0.160187 -0.105401 0.160187 0.219461 GPRESSAVG: 304000 -0.186913 -0.0524384 -0.105401 -0.0524384 -6.07837 0.160187 -0.105401 0.160187 0.219461 ENERGY: 304000 2534.1841 717.0223 0.0000 0.0000 -55977.7962 -34093.9793 0.0000 0.0000 1642.4419 -85178.1272 301.7577 -85170.3839 -85170.4356 310.0738 -2.8707 -2.8707 55000000.0000 -2.0153 -2.0153 PRESSURE: 305000 -0.844436 -1.59891 0.669497 -1.59891 -7.61483 -0.315155 0.669497 -0.315155 -1.23053 GPRESSURE: 305000 -0.844436 -1.59891 0.669497 -1.59891 -7.61483 -0.315155 0.669497 -0.315155 -1.23053 PRESSAVG: 305000 -0.3226 -0.289351 0.255323 -0.289351 -6.66181 -0.0751577 0.255323 -0.0751577 -0.0688091 GPRESSAVG: 305000 -0.3226 -0.289351 0.255323 -0.289351 -6.66181 -0.0751577 0.255323 -0.0751577 -0.0688091 ENERGY: 305000 2599.4833 742.6194 0.0000 0.0000 -56055.9364 -34122.2908 0.0000 0.0000 1695.4802 -85140.6443 311.5022 -85133.5319 -85132.6355 309.9232 -3.2299 -3.2299 55000000.0000 -2.3511 -2.3511 PRESSURE: 306000 -1.80781 -0.333335 0.136384 -0.333335 -6.10305 -0.151268 0.136384 -0.151268 0.118219 GPRESSURE: 306000 -1.80781 -0.333335 0.136384 -0.333335 -6.10305 -0.151268 0.136384 -0.151268 0.118219 PRESSAVG: 306000 0.0234629 -0.24688 0.0621663 -0.24688 -6.39713 -0.299343 0.0621663 -0.299343 -0.032282 GPRESSAVG: 306000 0.0234629 -0.24688 0.0621663 -0.24688 -6.39713 -0.299343 0.0621663 -0.299343 -0.032282 ENERGY: 306000 2508.0389 686.4883 0.0000 0.0000 -56025.2532 -34000.9354 0.0000 0.0000 1650.7824 -85180.8790 303.2901 -85168.2674 -85187.7517 309.4852 -2.5975 -2.5975 55000000.0000 -2.1353 -2.1353 PRESSURE: 307000 -2.80997 0.554398 0.0575052 0.554398 -7.69542 -0.785517 0.0575052 -0.785517 -1.04922 GPRESSURE: 307000 -2.80997 0.554398 0.0575052 0.554398 -7.69542 -0.785517 0.0575052 -0.785517 -1.04922 PRESSAVG: 307000 -0.789501 -0.248176 -0.146716 -0.248176 -7.06633 0.210359 -0.146716 0.210359 0.0713744 GPRESSAVG: 307000 -0.789501 -0.248176 -0.146716 -0.248176 -7.06633 0.210359 -0.146716 0.210359 0.0713744 ENERGY: 307000 2500.8508 737.0061 0.0000 0.0000 -55883.0267 -34228.6477 0.0000 0.0000 1727.4989 -85146.3186 317.3848 -85137.2508 -85145.3224 309.4927 -3.8515 -3.8515 55000000.0000 -2.5948 -2.5948 PRESSURE: 308000 -0.525875 0.00100161 -0.377824 0.00100161 -6.61742 -0.180838 -0.377824 -0.180838 -0.253491 GPRESSURE: 308000 -0.525875 0.00100161 -0.377824 0.00100161 -6.61742 -0.180838 -0.377824 -0.180838 -0.253491 PRESSAVG: 308000 -0.57816 -0.164669 -0.191559 -0.164669 -6.70855 0.125043 -0.191559 0.125043 -0.077739 GPRESSAVG: 308000 -0.57816 -0.164669 -0.191559 -0.164669 -6.70855 0.125043 -0.191559 0.125043 -0.077739 ENERGY: 308000 2556.6075 727.3504 0.0000 0.0000 -56049.3278 -34035.9154 0.0000 0.0000 1694.1922 -85107.0930 311.2655 -85103.6785 -85088.3154 309.7805 -2.4656 -2.4656 55000000.0000 -2.4548 -2.4548 PRESSURE: 309000 -0.712859 -1.74681 -0.927915 -1.74681 -7.04347 -0.130118 -0.927915 -0.130118 1.61287 GPRESSURE: 309000 -0.712859 -1.74681 -0.927915 -1.74681 -7.04347 -0.130118 -0.927915 -0.130118 1.61287 PRESSAVG: 309000 0.0190501 -0.476441 0.126648 -0.476441 -6.65635 -0.23445 0.126648 -0.23445 0.374694 GPRESSAVG: 309000 0.0190501 -0.476441 0.126648 -0.476441 -6.65635 -0.23445 0.126648 -0.23445 0.374694 ENERGY: 309000 2470.4376 747.7416 0.0000 0.0000 -56033.6911 -34085.8577 0.0000 0.0000 1700.5259 -85200.8437 312.4292 -85181.6063 -85225.8446 309.8040 -2.0478 -2.0478 55000000.0000 -2.0875 -2.0875 PRESSURE: 310000 -0.704207 0.773587 -0.0283971 0.773587 -7.58726 -0.514125 -0.0283971 -0.514125 0.0236367 GPRESSURE: 310000 -0.704207 0.773587 -0.0283971 0.773587 -7.58726 -0.514125 -0.0283971 -0.514125 0.0236367 PRESSAVG: 310000 -0.616036 -0.382292 0.060481 -0.382292 -7.15698 -0.0511461 0.060481 -0.0511461 -0.138154 GPRESSAVG: 310000 -0.616036 -0.382292 0.060481 -0.382292 -7.15698 -0.0511461 0.060481 -0.0511461 -0.138154 TIMING: 310000 CPU: 3648.05, 0.0117828/step Wall: 3693.88, 0.0119134/step, 164.441 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 2588.4447 728.3311 0.0000 0.0000 -55973.6947 -34139.9128 0.0000 0.0000 1670.2829 -85126.5488 306.8728 -85122.2245 -85110.4046 309.6834 -2.7559 -2.7559 55000000.0000 -2.6371 -2.6371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -0.279881 0.42098 0.74328 0.42098 -5.79844 -1.04519 0.74328 -1.04519 -0.692619 GPRESSURE: 311000 -0.279881 0.42098 0.74328 0.42098 -5.79844 -1.04519 0.74328 -1.04519 -0.692619 PRESSAVG: 311000 -0.546206 -0.120421 0.148738 -0.120421 -6.74986 -0.30371 0.148738 -0.30371 -0.00620537 GPRESSAVG: 311000 -0.546206 -0.120421 0.148738 -0.120421 -6.74986 -0.30371 0.148738 -0.30371 -0.00620537 ENERGY: 311000 2546.9462 736.6465 0.0000 0.0000 -56092.3879 -33957.7033 0.0000 0.0000 1672.2157 -85094.2827 307.2279 -85084.9126 -85095.8848 309.4953 -2.2570 -2.2570 55000000.0000 -2.4341 -2.4341 PRESSURE: 312000 0.380095 1.22408 0.156949 1.22408 -6.33727 -1.42665 0.156949 -1.42665 0.309792 GPRESSURE: 312000 0.380095 1.22408 0.156949 1.22408 -6.33727 -1.42665 0.156949 -1.42665 0.309792 PRESSAVG: 312000 -0.328327 -0.253993 0.144607 -0.253993 -6.2031 -0.246087 0.144607 -0.246087 -0.238957 GPRESSAVG: 312000 -0.328327 -0.253993 0.144607 -0.253993 -6.2031 -0.246087 0.144607 -0.246087 -0.238957 ENERGY: 312000 2451.1192 762.8545 0.0000 0.0000 -55965.0875 -34098.6956 0.0000 0.0000 1704.7875 -85145.0220 313.2121 -85138.6546 -85135.1347 310.1558 -1.8825 -1.8825 55000000.0000 -2.2568 -2.2568 PRESSURE: 313000 -1.07924 0.00487613 -0.236724 0.00487613 -6.02473 0.305792 -0.236724 0.305792 1.87737 GPRESSURE: 313000 -1.07924 0.00487613 -0.236724 0.00487613 -6.02473 0.305792 -0.236724 0.305792 1.87737 PRESSAVG: 313000 -0.274794 -0.132012 0.0884071 -0.132012 -6.30736 -0.214919 0.0884071 -0.214919 0.161138 GPRESSAVG: 313000 -0.274794 -0.132012 0.0884071 -0.132012 -6.30736 -0.214919 0.0884071 -0.214919 0.161138 ENERGY: 313000 2475.5849 723.1287 0.0000 0.0000 -55907.7910 -34109.8497 0.0000 0.0000 1675.5560 -85143.3711 307.8416 -85125.0130 -85169.3475 309.6316 -1.7422 -1.7422 55000000.0000 -2.1403 -2.1403 PRESSURE: 314000 0.302519 -1.02705 -0.345549 -1.02705 -6.92216 -0.779576 -0.345549 -0.779576 -0.214235 GPRESSURE: 314000 0.302519 -1.02705 -0.345549 -1.02705 -6.92216 -0.779576 -0.345549 -0.779576 -0.214235 PRESSAVG: 314000 -0.319899 -0.627659 0.0306321 -0.627659 -6.75565 -0.404626 0.0306321 -0.404626 -0.185479 GPRESSAVG: 314000 -0.319899 -0.627659 0.0306321 -0.627659 -6.75565 -0.404626 0.0306321 -0.404626 -0.185479 ENERGY: 314000 2496.8925 761.6490 0.0000 0.0000 -56071.4010 -34010.9978 0.0000 0.0000 1717.2110 -85106.6464 315.4947 -85100.7569 -85097.5750 310.3969 -2.2780 -2.2780 55000000.0000 -2.4203 -2.4203 PRESSURE: 315000 -1.55282 -0.591288 -0.0462513 -0.591288 -8.37777 -0.26146 -0.0462513 -0.26146 -0.0323741 GPRESSURE: 315000 -1.55282 -0.591288 -0.0462513 -0.591288 -8.37777 -0.26146 -0.0462513 -0.26146 -0.0323741 PRESSAVG: 315000 -0.513195 -0.494397 0.190261 -0.494397 -6.70882 -0.0482483 0.190261 -0.0482483 -0.0604186 GPRESSAVG: 315000 -0.513195 -0.494397 0.190261 -0.494397 -6.70882 -0.0482483 0.190261 -0.0482483 -0.0604186 ENERGY: 315000 2457.9744 759.3787 0.0000 0.0000 -55953.4254 -34148.7994 0.0000 0.0000 1706.2041 -85178.6677 313.4724 -85169.8622 -85172.7012 310.1874 -3.3210 -3.3210 55000000.0000 -2.4275 -2.4275 PRESSURE: 316000 -0.583537 0.117312 0.567157 0.117312 -6.39565 -0.5844 0.567157 -0.5844 0.795244 GPRESSURE: 316000 -0.583537 0.117312 0.567157 0.117312 -6.39565 -0.5844 0.567157 -0.5844 0.795244 PRESSAVG: 316000 -0.139748 -0.561581 0.149303 -0.561581 -6.52558 -0.0679403 0.149303 -0.0679403 0.257935 GPRESSAVG: 316000 -0.139748 -0.561581 0.149303 -0.561581 -6.52558 -0.0679403 0.149303 -0.0679403 0.257935 ENERGY: 316000 2512.6971 730.9601 0.0000 0.0000 -55969.0717 -34108.0768 0.0000 0.0000 1635.1634 -85198.3279 300.4205 -85189.5228 -85190.0755 309.9242 -2.0613 -2.0613 55000000.0000 -2.1358 -2.1358 PRESSURE: 317000 -0.913824 -1.16004 0.16845 -1.16004 -6.88221 1.25878 0.16845 1.25878 -1.99069 GPRESSURE: 317000 -0.913824 -1.16004 0.16845 -1.16004 -6.88221 1.25878 0.16845 1.25878 -1.99069 PRESSAVG: 317000 -0.0493489 -0.528492 -0.208801 -0.528492 -6.12892 0.00876562 -0.208801 0.00876562 -0.0889966 GPRESSAVG: 317000 -0.0493489 -0.528492 -0.208801 -0.528492 -6.12892 0.00876562 -0.208801 0.00876562 -0.0889966 ENERGY: 317000 2437.1832 696.4634 0.0000 0.0000 -55949.3047 -34060.6137 0.0000 0.0000 1666.1775 -85210.0943 306.1185 -85204.6949 -85196.8250 309.8427 -3.2622 -3.2622 55000000.0000 -2.0891 -2.0891 PRESSURE: 318000 -0.906785 -0.27905 0.502504 -0.27905 -7.06625 -0.0799786 0.502504 -0.0799786 -0.256784 GPRESSURE: 318000 -0.906785 -0.27905 0.502504 -0.27905 -7.06625 -0.0799786 0.502504 -0.0799786 -0.256784 PRESSAVG: 318000 -0.83003 -0.684192 -0.0566395 -0.684192 -6.15879 0.185354 -0.0566395 0.185354 0.227676 GPRESSAVG: 318000 -0.83003 -0.684192 -0.0566395 -0.684192 -6.15879 0.185354 -0.0566395 0.185354 0.227676 ENERGY: 318000 2475.0344 733.1517 0.0000 0.0000 -55990.7048 -34110.7394 0.0000 0.0000 1669.5707 -85223.6873 306.7420 -85215.5718 -85216.4840 309.7505 -2.7433 -2.7433 55000000.0000 -2.2537 -2.2537 PRESSURE: 319000 -0.771757 -0.997051 0.491801 -0.997051 -6.49116 0.522941 0.491801 0.522941 0.665318 GPRESSURE: 319000 -0.771757 -0.997051 0.491801 -0.997051 -6.49116 0.522941 0.491801 0.522941 0.665318 PRESSAVG: 319000 -0.012555 -0.49316 0.297723 -0.49316 -6.52203 0.283573 0.297723 0.283573 0.337098 GPRESSAVG: 319000 -0.012555 -0.49316 0.297723 -0.49316 -6.52203 0.283573 0.297723 0.283573 0.337098 ENERGY: 319000 2500.7654 734.1752 0.0000 0.0000 -56087.2670 -34019.0702 0.0000 0.0000 1649.8260 -85221.5706 303.1144 -85211.7123 -85219.1084 310.3344 -2.1992 -2.1992 55000000.0000 -2.0658 -2.0658 PRESSURE: 320000 -1.76066 -1.22712 0.0351141 -1.22712 -6.80947 0.0593384 0.0351141 0.0593384 -0.0513404 GPRESSURE: 320000 -1.76066 -1.22712 0.0351141 -1.22712 -6.80947 0.0593384 0.0351141 0.0593384 -0.0513404 PRESSAVG: 320000 -0.32671 -0.824668 0.192411 -0.824668 -6.35404 0.104468 0.192411 0.104468 -0.108133 GPRESSAVG: 320000 -0.32671 -0.824668 0.192411 -0.824668 -6.35404 0.104468 0.192411 0.104468 -0.108133 TIMING: 320000 CPU: 3765.8, 0.0117752/step Wall: 3812.56, 0.0118682/step, 163.784 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 2529.3318 739.5260 0.0000 0.0000 -55921.3574 -34156.7725 0.0000 0.0000 1717.7254 -85091.5467 315.5892 -85088.5935 -85071.9378 310.0338 -2.8738 -2.8738 55000000.0000 -2.2630 -2.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 321000 -0.086607 -0.308098 -0.210104 -0.308098 -5.68137 -0.0730351 -0.210104 -0.0730351 -1.50083 GPRESSURE: 321000 -0.086607 -0.308098 -0.210104 -0.308098 -5.68137 -0.0730351 -0.210104 -0.0730351 -1.50083 PRESSAVG: 321000 0.0181154 -0.623962 0.120173 -0.623962 -6.14294 0.0253958 0.120173 0.0253958 0.272011 GPRESSAVG: 321000 0.0181154 -0.623962 0.120173 -0.623962 -6.14294 0.0253958 0.120173 0.0253958 0.272011 ENERGY: 321000 2509.1546 715.9243 0.0000 0.0000 -56038.2086 -34064.3775 0.0000 0.0000 1632.8160 -85244.6913 299.9892 -85231.7284 -85251.9058 309.4464 -2.4229 -2.4229 55000000.0000 -1.9509 -1.9509 PRESSURE: 322000 0.443332 -0.360678 0.949696 -0.360678 -8.52987 -0.198997 0.949696 -0.198997 -0.430718 GPRESSURE: 322000 0.443332 -0.360678 0.949696 -0.360678 -8.52987 -0.198997 0.949696 -0.198997 -0.430718 PRESSAVG: 322000 -0.0473464 -0.636892 0.291698 -0.636892 -6.39407 -0.180307 0.291698 -0.180307 -0.228035 GPRESSAVG: 322000 -0.0473464 -0.636892 0.291698 -0.636892 -6.39407 -0.180307 0.291698 -0.180307 -0.228035 ENERGY: 322000 2516.4446 756.7299 0.0000 0.0000 -55989.8551 -34090.6612 0.0000 0.0000 1657.2892 -85150.0525 304.4855 -85139.9698 -85150.3237 309.9354 -2.8391 -2.8391 55000000.0000 -2.2232 -2.2232 PRESSURE: 323000 0.561635 -0.592445 -0.885461 -0.592445 -6.7993 -0.248927 -0.885461 -0.248927 -1.09177 GPRESSURE: 323000 0.561635 -0.592445 -0.885461 -0.592445 -6.7993 -0.248927 -0.885461 -0.248927 -1.09177 PRESSAVG: 323000 0.74295 -0.328055 -0.146932 -0.328055 -6.13112 0.110744 -0.146932 0.110744 0.00696867 GPRESSAVG: 323000 0.74295 -0.328055 -0.146932 -0.328055 -6.13112 0.110744 -0.146932 0.110744 0.00696867 ENERGY: 323000 2551.0668 752.6842 0.0000 0.0000 -56059.3273 -34081.2674 0.0000 0.0000 1710.8413 -85126.0025 314.3244 -85121.4693 -85111.1757 310.0012 -2.4431 -2.4431 55000000.0000 -1.7937 -1.7937 PRESSURE: 324000 0.715639 -0.485326 0.10109 -0.485326 -5.70963 -0.757191 0.10109 -0.757191 -0.468516 GPRESSURE: 324000 0.715639 -0.485326 0.10109 -0.485326 -5.70963 -0.757191 0.10109 -0.757191 -0.468516 PRESSAVG: 324000 0.240968 -0.395811 -0.196227 -0.395811 -6.14579 -0.0942669 -0.196227 -0.0942669 -0.132521 GPRESSAVG: 324000 0.240968 -0.395811 -0.196227 -0.395811 -6.14579 -0.0942669 -0.196227 -0.0942669 -0.132521 ENERGY: 324000 2522.8472 749.1895 0.0000 0.0000 -56035.2619 -34114.9533 0.0000 0.0000 1692.0295 -85186.1489 310.8682 -85180.6015 -85174.9192 310.3342 -1.8208 -1.8208 55000000.0000 -2.0124 -2.0124 PRESSURE: 325000 0.707456 -0.0253133 0.0220555 -0.0253133 -4.92091 0.763378 0.0220555 0.763378 0.049428 GPRESSURE: 325000 0.707456 -0.0253133 0.0220555 -0.0253133 -4.92091 0.763378 0.0220555 0.763378 0.049428 PRESSAVG: 325000 0.447044 -0.069428 0.0284273 -0.069428 -5.85788 -0.15715 0.0284273 -0.15715 -0.184007 GPRESSAVG: 325000 0.447044 -0.069428 0.0284273 -0.069428 -5.85788 -0.15715 0.0284273 -0.15715 -0.184007 ENERGY: 325000 2485.1597 737.9717 0.0000 0.0000 -56114.3139 -34023.4065 0.0000 0.0000 1678.7251 -85235.8640 308.4238 -85228.6351 -85227.3168 310.3635 -1.3880 -1.3880 55000000.0000 -1.8649 -1.8649 PRESSURE: 326000 0.213202 0.488043 -0.109902 0.488043 -6.48438 0.226467 -0.109902 0.226467 0.927982 GPRESSURE: 326000 0.213202 0.488043 -0.109902 0.488043 -6.48438 0.226467 -0.109902 0.226467 0.927982 PRESSAVG: 326000 -0.118086 0.0749812 -0.145393 0.0749812 -6.15852 0.0450118 -0.145393 0.0450118 -0.000747727 GPRESSAVG: 326000 -0.118086 0.0749812 -0.145393 0.0749812 -6.15852 0.0450118 -0.145393 0.0450118 -0.000747727 ENERGY: 326000 2536.3613 745.5478 0.0000 0.0000 -56071.4646 -34008.0676 0.0000 0.0000 1713.1354 -85084.4877 314.7459 -85089.8318 -85042.1033 310.0096 -1.7811 -1.7811 55000000.0000 -2.0925 -2.0925 PRESSURE: 327000 -0.433604 0.423057 -0.0448755 0.423057 -6.12256 -0.807254 -0.0448755 -0.807254 -0.540872 GPRESSURE: 327000 -0.433604 0.423057 -0.0448755 0.423057 -6.12256 -0.807254 -0.0448755 -0.807254 -0.540872 PRESSAVG: 327000 0.208674 0.111191 -0.226772 0.111191 -6.18632 0.1706 -0.226772 0.1706 -0.210574 GPRESSAVG: 327000 0.208674 0.111191 -0.226772 0.111191 -6.18632 0.1706 -0.226772 0.1706 -0.210574 ENERGY: 327000 2512.9893 720.5024 0.0000 0.0000 -56039.0229 -34031.7406 0.0000 0.0000 1666.7983 -85170.4735 306.2326 -85166.0947 -85155.2800 310.0210 -2.3657 -2.3657 55000000.0000 -2.0627 -2.0627 PRESSURE: 328000 -0.0274764 0.686972 -0.528152 0.686972 -6.63504 -0.298885 -0.528152 -0.298885 -0.0532165 GPRESSURE: 328000 -0.0274764 0.686972 -0.528152 0.686972 -6.63504 -0.298885 -0.528152 -0.298885 -0.0532165 PRESSAVG: 328000 0.25207 -0.215423 0.0957735 -0.215423 -6.13041 -0.0988536 0.0957735 -0.0988536 0.121535 GPRESSAVG: 328000 0.25207 -0.215423 0.0957735 -0.215423 -6.13041 -0.0988536 0.0957735 -0.0988536 0.121535 ENERGY: 328000 2510.1881 755.3610 0.0000 0.0000 -56000.5833 -34125.1400 0.0000 0.0000 1711.4713 -85148.7029 314.4401 -85141.7550 -85140.2422 310.3824 -2.2386 -2.2386 55000000.0000 -1.9189 -1.9189 PRESSURE: 329000 1.62928 1.49615 0.351187 1.49615 -6.81731 0.0419911 0.351187 0.0419911 1.0791 GPRESSURE: 329000 1.62928 1.49615 0.351187 1.49615 -6.81731 0.0419911 0.351187 0.0419911 1.0791 PRESSAVG: 329000 0.248688 -0.0321257 0.153342 -0.0321257 -6.41671 -0.486309 0.153342 -0.486309 0.336462 GPRESSAVG: 329000 0.248688 -0.0321257 0.153342 -0.0321257 -6.41671 -0.486309 0.153342 -0.486309 0.336462 ENERGY: 329000 2561.5612 765.8978 0.0000 0.0000 -56099.4810 -34166.4061 0.0000 0.0000 1724.3020 -85214.1261 316.7975 -85210.4137 -85197.7289 310.3248 -1.3696 -1.3696 55000000.0000 -1.9439 -1.9439 PRESSURE: 330000 -0.705007 -0.447481 0.719258 -0.447481 -6.77398 0.309004 0.719258 0.309004 -0.593575 GPRESSURE: 330000 -0.705007 -0.447481 0.719258 -0.447481 -6.77398 0.309004 0.719258 0.309004 -0.593575 PRESSAVG: 330000 0.189686 -0.122495 0.286206 -0.122495 -6.54879 0.149736 0.286206 0.149736 -0.23106 GPRESSAVG: 330000 0.189686 -0.122495 0.286206 -0.122495 -6.54879 0.149736 0.286206 0.149736 -0.23106 TIMING: 330000 CPU: 3883.94, 0.0118141/step Wall: 3932.06, 0.0119496/step, 164.874 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 2478.1591 731.9613 0.0000 0.0000 -56069.1955 -34104.0475 0.0000 0.0000 1673.7044 -85289.4182 307.5014 -85286.1210 -85267.4414 310.1382 -2.6909 -2.6909 55000000.0000 -2.1967 -2.1967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING COORDINATES TO DCD FILE AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331000 -0.485559 -0.911989 0.139947 -0.911989 -6.79586 -0.13156 0.139947 -0.13156 -0.215841 GPRESSURE: 331000 -0.485559 -0.911989 0.139947 -0.911989 -6.79586 -0.13156 0.139947 -0.13156 -0.215841 PRESSAVG: 331000 -0.613032 -0.212537 0.154012 -0.212537 -6.42845 0.237697 0.154012 0.237697 -0.287068 GPRESSAVG: 331000 -0.613032 -0.212537 0.154012 -0.212537 -6.42845 0.237697 0.154012 0.237697 -0.287068 ENERGY: 331000 2555.1855 728.4959 0.0000 0.0000 -55988.2183 -34176.6436 0.0000 0.0000 1695.4498 -85185.7308 311.4966 -85173.7980 -85191.8715 309.3341 -2.4991 -2.4991 55000000.0000 -2.4428 -2.4428 PRESSURE: 332000 -0.0709954 0.564457 0.269896 0.564457 -6.49805 -0.3908 0.269896 -0.3908 0.399765 GPRESSURE: 332000 -0.0709954 0.564457 0.269896 0.564457 -6.49805 -0.3908 0.269896 -0.3908 0.399765 PRESSAVG: 332000 -0.976246 -0.49652 0.148725 -0.49652 -6.61691 -0.160242 0.148725 -0.160242 -0.439606 GPRESSAVG: 332000 -0.976246 -0.49652 0.148725 -0.49652 -6.61691 -0.160242 0.148725 -0.160242 -0.439606 ENERGY: 332000 2547.5960 737.8775 0.0000 0.0000 -56123.8188 -34010.2748 0.0000 0.0000 1732.3152 -85116.3048 318.2697 -85106.3577 -85117.8445 310.6806 -2.0564 -2.0564 55000000.0000 -2.6776 -2.6776 PRESSURE: 333000 0.194681 -0.0235961 0.599297 -0.0235961 -6.96246 0.714073 0.599297 0.714073 -0.173921 GPRESSURE: 333000 0.194681 -0.0235961 0.599297 -0.0235961 -6.96246 0.714073 0.599297 0.714073 -0.173921 PRESSAVG: 333000 -0.263676 -0.190182 0.202048 -0.190182 -6.69307 -0.398381 0.202048 -0.398381 0.0267051 GPRESSAVG: 333000 -0.263676 -0.190182 0.202048 -0.190182 -6.69307 -0.398381 0.202048 -0.398381 0.0267051 ENERGY: 333000 2501.9710 749.2663 0.0000 0.0000 -55971.6617 -34071.3347 0.0000 0.0000 1650.7525 -85141.0066 303.2846 -85135.5474 -85130.8713 308.9798 -2.3139 -2.3139 55000000.0000 -2.3100 -2.3100 PRESSURE: 334000 0.762343 -1.4448 -1.02359 -1.4448 -5.83152 -0.73169 -1.02359 -0.73169 1.69106 GPRESSURE: 334000 0.762343 -1.4448 -1.02359 -1.4448 -5.83152 -0.73169 -1.02359 -0.73169 1.69106 PRESSAVG: 334000 -0.0178572 -0.358855 0.121835 -0.358855 -6.66044 -0.174463 0.121835 -0.174463 -0.217657 GPRESSAVG: 334000 -0.0178572 -0.358855 0.121835 -0.358855 -6.66044 -0.174463 0.121835 -0.174463 -0.217657 ENERGY: 334000 2526.6574 746.6383 0.0000 0.0000 -56055.9690 -34118.1628 0.0000 0.0000 1699.3292 -85201.5068 312.2093 -85188.6445 -85210.3289 309.7995 -1.1260 -1.1260 55000000.0000 -2.2987 -2.2987 PRESSURE: 335000 0.762832 -0.942168 0.649036 -0.942168 -6.22883 0.3882 0.649036 0.3882 -1.02423 GPRESSURE: 335000 0.762832 -0.942168 0.649036 -0.942168 -6.22883 0.3882 0.649036 0.3882 -1.02423 PRESSAVG: 335000 0.0223409 -0.717121 0.249725 -0.717121 -5.86713 -0.0727563 0.249725 -0.0727563 0.287863 GPRESSAVG: 335000 0.0223409 -0.717121 0.249725 -0.717121 -5.86713 -0.0727563 0.249725 -0.0727563 0.287863 ENERGY: 335000 2473.3843 756.3019 0.0000 0.0000 -56099.8919 -33988.7982 0.0000 0.0000 1705.3059 -85153.6981 313.3074 -85140.0222 -85164.9936 310.4219 -2.1634 -2.1634 55000000.0000 -1.8523 -1.8523 PRESSURE: 336000 1.68274 -0.460109 -0.0241575 -0.460109 -7.14713 0.527794 -0.0241575 0.527794 -0.815662 GPRESSURE: 336000 1.68274 -0.460109 -0.0241575 -0.460109 -7.14713 0.527794 -0.0241575 0.527794 -0.815662 PRESSAVG: 336000 0.697842 -0.936837 0.0229845 -0.936837 -6.42308 -0.138154 0.0229845 -0.138154 -0.00550097 GPRESSAVG: 336000 0.697842 -0.936837 0.0229845 -0.936837 -6.42308 -0.138154 0.0229845 -0.138154 -0.00550097 ENERGY: 336000 2530.1168 744.3300 0.0000 0.0000 -56007.5487 -34163.0035 0.0000 0.0000 1698.9483 -85197.1572 312.1393 -85190.0251 -85189.3764 310.0063 -2.0933 -2.0933 55000000.0000 -1.9102 -1.9102 PRESSURE: 337000 1.82393 -0.396402 0.415696 -0.396402 -6.27115 -0.234456 0.415696 -0.234456 0.337701 GPRESSURE: 337000 1.82393 -0.396402 0.415696 -0.396402 -6.27115 -0.234456 0.415696 -0.234456 0.337701 PRESSAVG: 337000 0.640035 -0.443553 0.255473 -0.443553 -6.5909 -0.325937 0.255473 -0.325937 0.0604438 GPRESSAVG: 337000 0.640035 -0.443553 0.255473 -0.443553 -6.5909 -0.325937 0.255473 -0.325937 0.0604438 ENERGY: 337000 2492.4702 772.1410 0.0000 0.0000 -56108.1910 -33976.8036 0.0000 0.0000 1666.2416 -85154.1419 306.1303 -85146.0945 -85151.1623 309.9916 -1.3698 -1.3698 55000000.0000 -1.9635 -1.9635 PRESSURE: 338000 -2.74407 0.332939 0.7254 0.332939 -7.99941 -0.376905 0.7254 -0.376905 -1.25358 GPRESSURE: 338000 -2.74407 0.332939 0.7254 0.332939 -7.99941 -0.376905 0.7254 -0.376905 -1.25358 PRESSAVG: 338000 0.660109 -0.331691 0.209094 -0.331691 -6.65404 -0.0182626 0.209094 -0.0182626 -0.00704613 GPRESSAVG: 338000 0.660109 -0.331691 0.209094 -0.331691 -6.65404 -0.0182626 0.209094 -0.0182626 -0.00704613 ENERGY: 338000 2464.3505 730.6014 0.0000 0.0000 -55915.8565 -34170.0122 0.0000 0.0000 1688.1015 -85202.8152 310.1465 -85200.2351 -85182.5215 310.3333 -3.9990 -3.9990 55000000.0000 -2.0003 -2.0003 PRESSURE: 339000 -0.0844621 -0.697017 -0.657875 -0.697017 -6.87968 0.379612 -0.657875 0.379612 -0.0124307 GPRESSURE: 339000 -0.0844621 -0.697017 -0.657875 -0.697017 -6.87968 0.379612 -0.657875 0.379612 -0.0124307 PRESSAVG: 339000 0.316458 -0.595345 -0.22092 -0.595345 -6.45727 -0.153478 -0.22092 -0.153478 0.0459488 GPRESSAVG: 339000 0.316458 -0.595345 -0.22092 -0.595345 -6.45727 -0.153478 -0.22092 -0.153478 0.0459488 ENERGY: 339000 2613.3938 755.0715 0.0000 0.0000 -56081.3389 -34117.1927 0.0000 0.0000 1734.2660 -85095.8002 318.6281 -85089.3063 -85088.4148 310.4050 -2.3255 -2.3255 55000000.0000 -2.0316 -2.0316 PRESSURE: 340000 -1.14095 -0.721636 -0.234922 -0.721636 -6.52819 0.685419 -0.234922 0.685419 0.408713 GPRESSURE: 340000 -1.14095 -0.721636 -0.234922 -0.721636 -6.52819 0.685419 -0.234922 0.685419 0.408713 PRESSAVG: 340000 -0.101874 -0.393216 -0.245078 -0.393216 -6.65976 -0.0457863 -0.245078 -0.0457863 0.12013 GPRESSAVG: 340000 -0.101874 -0.393216 -0.245078 -0.393216 -6.65976 -0.0457863 -0.245078 -0.0457863 0.12013 TIMING: 340000 CPU: 4001.91, 0.0117965/step Wall: 4050.96, 0.0118908/step, 164.03 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 2533.4275 765.4555 0.0000 0.0000 -56133.5850 -34058.1574 0.0000 0.0000 1618.5812 -85274.2782 297.3739 -85258.2586 -85289.2565 309.6036 -2.4201 -2.4201 55000000.0000 -2.2138 -2.2138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING COORDINATES TO DCD FILE AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 341000 0.4009 0.602245 -0.628934 0.602245 -6.3404 -0.443457 -0.628934 -0.443457 -0.815875 GPRESSURE: 341000 0.4009 0.602245 -0.628934 0.602245 -6.3404 -0.443457 -0.628934 -0.443457 -0.815875 PRESSAVG: 341000 -0.776168 -0.351951 -0.263368 -0.351951 -6.66543 -0.0599372 -0.263368 -0.0599372 0.0213603 GPRESSAVG: 341000 -0.776168 -0.351951 -0.263368 -0.351951 -6.66543 -0.0599372 -0.263368 -0.0599372 0.0213603 ENERGY: 341000 2515.3087 760.9581 0.0000 0.0000 -56096.9380 -34070.8027 0.0000 0.0000 1701.1000 -85190.3739 312.5347 -85181.9545 -85185.3313 310.1542 -2.2518 -2.2518 55000000.0000 -2.4734 -2.4734 PRESSURE: 342000 -0.735346 0.0939267 0.0769955 0.0939267 -6.97913 0.726609 0.0769955 0.726609 0.400936 GPRESSURE: 342000 -0.735346 0.0939267 0.0769955 0.0939267 -6.97913 0.726609 0.0769955 0.726609 0.400936 PRESSAVG: 342000 -0.468414 -0.319584 0.15195 -0.319584 -6.87726 -0.141128 0.15195 -0.141128 -0.0660558 GPRESSAVG: 342000 -0.468414 -0.319584 0.15195 -0.319584 -6.87726 -0.141128 0.15195 -0.141128 -0.0660558 ENERGY: 342000 2484.7777 764.9408 0.0000 0.0000 -56124.5570 -34030.2047 0.0000 0.0000 1751.4054 -85153.6379 321.7770 -85147.2094 -85147.8635 309.8095 -2.4378 -2.4378 55000000.0000 -2.4706 -2.4706 PRESSURE: 343000 1.46729 -0.240692 0.329454 -0.240692 -7.13295 -0.799248 0.329454 -0.799248 0.117 GPRESSURE: 343000 1.46729 -0.240692 0.329454 -0.240692 -7.13295 -0.799248 0.329454 -0.799248 0.117 PRESSAVG: 343000 -0.143991 -0.224737 0.12582 -0.224737 -6.75528 -0.0899622 0.12582 -0.0899622 0.193265 GPRESSAVG: 343000 -0.143991 -0.224737 0.12582 -0.224737 -6.75528 -0.0899622 0.12582 -0.0899622 0.193265 ENERGY: 343000 2539.2215 735.8000 0.0000 0.0000 -56011.1136 -34149.1031 0.0000 0.0000 1702.0200 -85183.1752 312.7037 -85175.1637 -85178.8051 310.1369 -1.8496 -1.8496 55000000.0000 -2.2353 -2.2353 PRESSURE: 344000 0.972034 -0.333896 -1.40621 -0.333896 -5.84496 -0.33066 -1.40621 -0.33066 1.67377 GPRESSURE: 344000 0.972034 -0.333896 -1.40621 -0.333896 -5.84496 -0.33066 -1.40621 -0.33066 1.67377 PRESSAVG: 344000 0.00919116 -0.643692 -0.194256 -0.643692 -6.48857 -0.331444 -0.194256 -0.331444 0.241124 GPRESSAVG: 344000 0.00919116 -0.643692 -0.194256 -0.643692 -6.48857 -0.331444 -0.194256 -0.331444 0.241124 ENERGY: 344000 2503.3333 767.4484 0.0000 0.0000 -56082.6769 -34117.8028 0.0000 0.0000 1689.7672 -85239.9309 310.4525 -85233.5286 -85229.3867 310.2812 -1.0664 -1.0664 55000000.0000 -2.0794 -2.0794 PRESSURE: 345000 -1.62864 -0.359789 -0.379585 -0.359789 -7.05015 0.51944 -0.379585 0.51944 -1.47612 GPRESSURE: 345000 -1.62864 -0.359789 -0.379585 -0.359789 -7.05015 0.51944 -0.379585 0.51944 -1.47612 PRESSAVG: 345000 -0.217455 -0.339391 -0.195558 -0.339391 -6.70666 0.00187374 -0.195558 0.00187374 -0.00677016 GPRESSAVG: 345000 -0.217455 -0.339391 -0.195558 -0.339391 -6.70666 0.00187374 -0.195558 0.00187374 -0.00677016 ENERGY: 345000 2504.0177 756.1460 0.0000 0.0000 -55973.7792 -34132.2438 0.0000 0.0000 1665.4898 -85180.3695 305.9922 -85165.6375 -85195.2142 310.0200 -3.3850 -3.3850 55000000.0000 -2.3103 -2.3103 PRESSURE: 346000 -2.16541 -0.707363 -0.475041 -0.707363 -6.62511 0.884579 -0.475041 0.884579 -1.17151 GPRESSURE: 346000 -2.16541 -0.707363 -0.475041 -0.707363 -6.62511 0.884579 -0.475041 0.884579 -1.17151 PRESSAVG: 346000 -0.619228 -0.186489 -0.147156 -0.186489 -6.58734 0.457173 -0.147156 0.457173 0.150394 GPRESSAVG: 346000 -0.619228 -0.186489 -0.147156 -0.186489 -6.58734 0.457173 -0.147156 0.457173 0.150394 ENERGY: 346000 2536.9679 761.1049 0.0000 0.0000 -56061.7654 -34191.8134 0.0000 0.0000 1686.2172 -85269.2888 309.8003 -85259.8013 -85266.5057 310.7406 -3.3207 -3.3207 55000000.0000 -2.3521 -2.3521 PRESSURE: 347000 -0.424942 0.674532 -0.890449 0.674532 -6.46723 0.65129 -0.890449 0.65129 0.638482 GPRESSURE: 347000 -0.424942 0.674532 -0.890449 0.674532 -6.46723 0.65129 -0.890449 0.65129 0.638482 PRESSAVG: 347000 -0.786739 -0.0141417 -0.0954778 -0.0141417 -7.08471 0.138026 -0.0954778 0.138026 0.11503 GPRESSAVG: 347000 -0.786739 -0.0141417 -0.0954778 -0.0141417 -7.08471 0.138026 -0.0954778 0.138026 0.11503 ENERGY: 347000 2537.7249 746.3717 0.0000 0.0000 -56091.7684 -34049.5057 0.0000 0.0000 1765.0184 -85092.1591 324.2781 -85090.6279 -85072.3395 310.2717 -2.0846 -2.0846 55000000.0000 -2.5855 -2.5855 PRESSURE: 348000 -0.78986 -0.00789975 -0.350026 -0.00789975 -5.76379 -0.158103 -0.350026 -0.158103 -0.522556 GPRESSURE: 348000 -0.78986 -0.00789975 -0.350026 -0.00789975 -5.76379 -0.158103 -0.350026 -0.158103 -0.522556 PRESSAVG: 348000 -0.980244 0.0876272 -0.301634 0.0876272 -6.62292 0.304003 -0.301634 0.304003 -0.212349 GPRESSAVG: 348000 -0.980244 0.0876272 -0.301634 0.0876272 -6.62292 0.304003 -0.301634 0.304003 -0.212349 ENERGY: 348000 2546.4815 740.7103 0.0000 0.0000 -56124.5737 -34048.4481 0.0000 0.0000 1673.0453 -85212.7847 307.3803 -85202.5235 -85213.5876 309.8307 -2.3587 -2.3587 55000000.0000 -2.6052 -2.6052 PRESSURE: 349000 -1.20264 -0.555189 -0.247876 -0.555189 -6.95291 -1.00666 -0.247876 -1.00666 -1.0067 GPRESSURE: 349000 -1.20264 -0.555189 -0.247876 -0.555189 -6.95291 -1.00666 -0.247876 -1.00666 -1.0067 PRESSAVG: 349000 -1.08388 -0.0657989 -0.284536 -0.0657989 -6.69179 0.152575 -0.284536 0.152575 -0.207319 GPRESSAVG: 349000 -1.08388 -0.0657989 -0.284536 -0.0657989 -6.69179 0.152575 -0.284536 0.152575 -0.207319 ENERGY: 349000 2460.4143 754.3646 0.0000 0.0000 -55994.4393 -34085.3414 0.0000 0.0000 1728.6646 -85136.3372 317.5990 -85134.8119 -85112.3862 310.6915 -3.0541 -3.0541 55000000.0000 -2.6610 -2.6610 PRESSURE: 350000 -0.041395 -0.162222 -0.261583 -0.162222 -8.14284 0.172907 -0.261583 0.172907 -0.171728 GPRESSURE: 350000 -0.041395 -0.162222 -0.261583 -0.162222 -8.14284 0.172907 -0.261583 0.172907 -0.171728 PRESSAVG: 350000 -0.721085 -0.126 0.0742595 -0.126 -6.59042 0.163357 0.0742595 0.163357 -0.0936021 GPRESSAVG: 350000 -0.721085 -0.126 0.0742595 -0.126 -6.59042 0.163357 0.0742595 0.163357 -0.0936021 TIMING: 350000 CPU: 4119.88, 0.0117976/step Wall: 4170.28, 0.0119317/step, 164.562 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 2464.3870 751.7717 0.0000 0.0000 -56052.8176 -34108.9718 0.0000 0.0000 1729.0912 -85216.5395 317.6774 -85207.5054 -85213.5481 310.4327 -2.7853 -2.7853 55000000.0000 -2.4684 -2.4684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING COORDINATES TO DCD FILE AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351000 2.23515 -0.492279 0.0773431 -0.492279 -5.31203 -0.0474958 0.0773431 -0.0474958 -0.080319 GPRESSURE: 351000 2.23515 -0.492279 0.0773431 -0.492279 -5.31203 -0.0474958 0.0773431 -0.0474958 -0.080319 PRESSAVG: 351000 0.383218 -0.2232 0.173565 -0.2232 -6.41888 0.179904 0.173565 0.179904 0.216684 GPRESSAVG: 351000 0.383218 -0.2232 0.173565 -0.2232 -6.41888 0.179904 0.173565 0.179904 0.216684 ENERGY: 351000 2486.2594 722.0867 0.0000 0.0000 -56078.4179 -34079.9670 0.0000 0.0000 1780.7488 -85169.2899 327.1682 -85170.7612 -85138.9719 310.3297 -1.0524 -1.0524 55000000.0000 -1.9397 -1.9397 PRESSURE: 352000 -0.173444 -0.242259 0.786499 -0.242259 -4.74051 0.027668 0.786499 0.027668 1.00979 GPRESSURE: 352000 -0.173444 -0.242259 0.786499 -0.242259 -4.74051 0.027668 0.786499 0.027668 1.00979 PRESSAVG: 352000 0.252619 -0.108529 0.227569 -0.108529 -6.23237 -0.00910747 0.227569 -0.00910747 0.299121 GPRESSAVG: 352000 0.252619 -0.108529 0.227569 -0.108529 -6.23237 -0.00910747 0.227569 -0.00910747 0.299121 ENERGY: 352000 2457.6421 734.0387 0.0000 0.0000 -56015.9803 -34069.2695 0.0000 0.0000 1670.1834 -85223.3856 306.8545 -85213.1836 -85223.5757 310.1407 -1.3014 -1.3014 55000000.0000 -1.8935 -1.8935 PRESSURE: 353000 0.253571 -0.233371 -0.180154 -0.233371 -6.27779 0.156837 -0.180154 0.156837 1.23153 GPRESSURE: 353000 0.253571 -0.233371 -0.180154 -0.233371 -6.27779 0.156837 -0.180154 0.156837 1.23153 PRESSAVG: 353000 -0.0532367 -0.278846 0.286875 -0.278846 -6.19088 0.173086 0.286875 0.173086 0.479935 GPRESSAVG: 353000 -0.0532367 -0.278846 0.286875 -0.278846 -6.19088 0.173086 0.286875 0.173086 0.479935 ENERGY: 353000 2535.0257 747.5674 0.0000 0.0000 -56076.9633 -34109.8852 0.0000 0.0000 1688.6074 -85215.6480 310.2395 -85210.1385 -85202.9054 310.3750 -1.5976 -1.5976 55000000.0000 -1.9214 -1.9214 PRESSURE: 354000 -1.8425 -0.40194 0.418717 -0.40194 -6.80895 0.505649 0.418717 0.505649 0.366869 GPRESSURE: 354000 -1.8425 -0.40194 0.418717 -0.40194 -6.80895 0.505649 0.418717 0.505649 0.366869 PRESSAVG: 354000 -0.727227 -0.0453441 0.0283293 -0.0453441 -6.7568 0.181328 0.0283293 0.181328 -0.169623 GPRESSAVG: 354000 -0.727227 -0.0453441 0.0283293 -0.0453441 -6.7568 0.181328 0.0283293 0.181328 -0.169623 ENERGY: 354000 2525.2785 798.3438 0.0000 0.0000 -55989.4068 -34210.2414 0.0000 0.0000 1727.0031 -85149.0228 317.2937 -85137.3318 -85157.5541 309.9700 -2.7615 -2.7615 55000000.0000 -2.5512 -2.5512 PRESSURE: 355000 -0.676003 -0.638316 0.352493 -0.638316 -6.2774 -0.0979867 0.352493 -0.0979867 -1.39834 GPRESSURE: 355000 -0.676003 -0.638316 0.352493 -0.638316 -6.2774 -0.0979867 0.352493 -0.0979867 -1.39834 PRESSAVG: 355000 -0.371702 0.0568838 0.128871 0.0568838 -6.87458 0.16322 0.128871 0.16322 0.00298167 GPRESSAVG: 355000 -0.371702 0.0568838 0.128871 0.0568838 -6.87458 0.16322 0.128871 0.16322 0.00298167 ENERGY: 355000 2517.0117 744.4256 0.0000 0.0000 -56004.9974 -34068.6896 0.0000 0.0000 1658.0287 -85154.2211 304.6214 -85148.1123 -85144.0633 310.2066 -2.7839 -2.7839 55000000.0000 -2.4144 -2.4144 PRESSURE: 356000 -0.965876 -0.860445 0.359673 -0.860445 -6.1448 0.624968 0.359673 0.624968 0.380945 GPRESSURE: 356000 -0.965876 -0.860445 0.359673 -0.860445 -6.1448 0.624968 0.359673 0.624968 0.380945 PRESSAVG: 356000 0.132734 -0.137116 0.198271 -0.137116 -6.65121 -0.322321 0.198271 -0.322321 0.00482767 GPRESSAVG: 356000 0.132734 -0.137116 0.198271 -0.137116 -6.65121 -0.322321 0.198271 -0.322321 0.00482767 ENERGY: 356000 2532.7220 758.5440 0.0000 0.0000 -56014.1947 -34170.5201 0.0000 0.0000 1609.3615 -85284.0873 295.6800 -85266.5530 -85304.2964 310.1866 -2.2432 -2.2432 55000000.0000 -2.1712 -2.1712 PRESSURE: 357000 1.07618 -0.901178 0.0114411 -0.901178 -7.67518 -0.600994 0.0114411 -0.600994 0.443586 GPRESSURE: 357000 1.07618 -0.901178 0.0114411 -0.901178 -7.67518 -0.600994 0.0114411 -0.600994 0.443586 PRESSAVG: 357000 -0.405051 -0.314966 -0.140162 -0.314966 -7.11395 -0.277138 -0.140162 -0.277138 -0.13952 GPRESSAVG: 357000 -0.405051 -0.314966 -0.140162 -0.314966 -7.11395 -0.277138 -0.140162 -0.277138 -0.13952 ENERGY: 357000 2498.3165 771.3587 0.0000 0.0000 -55988.0960 -34138.0246 0.0000 0.0000 1677.7241 -85178.7214 308.2399 -85172.2067 -85168.6128 310.7438 -2.0518 -2.0518 55000000.0000 -2.5528 -2.5528 PRESSURE: 358000 -1.46676 -0.342529 0.944233 -0.342529 -7.79447 0.892661 0.944233 0.892661 -0.805434 GPRESSURE: 358000 -1.46676 -0.342529 0.944233 -0.342529 -7.79447 0.892661 0.944233 0.892661 -0.805434 PRESSAVG: 358000 -0.241195 -0.166451 -0.305017 -0.166451 -6.47604 -0.229029 -0.305017 -0.229029 -0.0312442 GPRESSAVG: 358000 -0.241195 -0.166451 -0.305017 -0.166451 -6.47604 -0.229029 -0.305017 -0.229029 -0.0312442 ENERGY: 358000 2529.3178 688.9374 0.0000 0.0000 -55921.1419 -34184.2551 0.0000 0.0000 1682.4940 -85204.6477 309.1163 -85193.9465 -85207.1138 309.8800 -3.3556 -3.3556 55000000.0000 -2.2495 -2.2495 PRESSURE: 359000 -1.34967 -1.35464 -0.464474 -1.35464 -5.61721 0.370433 -0.464474 0.370433 0.740636 GPRESSURE: 359000 -1.34967 -1.35464 -0.464474 -1.35464 -5.61721 0.370433 -0.464474 0.370433 0.740636 PRESSAVG: 359000 -0.878294 -0.553255 -0.428493 -0.553255 -6.61513 -0.0503631 -0.428493 -0.0503631 -0.213507 GPRESSAVG: 359000 -0.878294 -0.553255 -0.428493 -0.553255 -6.61513 -0.0503631 -0.428493 -0.0503631 -0.213507 ENERGY: 359000 2495.6461 750.8750 0.0000 0.0000 -56093.3578 -34037.5418 0.0000 0.0000 1732.1940 -85152.1845 318.2474 -85148.2250 -85136.8997 309.8531 -2.0754 -2.0754 55000000.0000 -2.5690 -2.5690 PRESSURE: 360000 -0.571569 0.36473 -0.156638 0.36473 -6.58797 -0.267488 -0.156638 -0.267488 -0.81897 GPRESSURE: 360000 -0.571569 0.36473 -0.156638 0.36473 -6.58797 -0.267488 -0.156638 -0.267488 -0.81897 PRESSAVG: 360000 -0.545647 -0.551937 -0.222837 -0.551937 -7.1326 0.0735803 -0.222837 0.0735803 -0.386391 GPRESSAVG: 360000 -0.545647 -0.551937 -0.222837 -0.551937 -7.1326 0.0735803 -0.222837 0.0735803 -0.386391 TIMING: 360000 CPU: 4237.9, 0.011802/step Wall: 4289.35, 0.0119072/step, 164.19 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 2478.9718 747.6385 0.0000 0.0000 -56131.9182 -34005.6284 0.0000 0.0000 1666.8687 -85244.0676 306.2455 -85232.7135 -85247.6844 310.0026 -2.6595 -2.6595 55000000.0000 -2.6882 -2.6882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 361000 -0.49311 0.048913 0.0238788 0.048913 -6.70599 1.05637 0.0238788 1.05637 -0.216486 GPRESSURE: 361000 -0.49311 0.048913 0.0238788 0.048913 -6.70599 1.05637 0.0238788 1.05637 -0.216486 PRESSAVG: 361000 -0.317199 -0.265894 -0.542926 -0.265894 -6.4157 0.012872 -0.542926 0.012872 -0.172003 GPRESSAVG: 361000 -0.317199 -0.265894 -0.542926 -0.265894 -6.4157 0.012872 -0.542926 0.012872 -0.172003 ENERGY: 361000 2498.4265 769.0628 0.0000 0.0000 -56013.1734 -34131.6740 0.0000 0.0000 1688.4322 -85188.9259 310.2073 -85182.7542 -85178.2831 309.7055 -2.4719 -2.4719 55000000.0000 -2.3016 -2.3016 PRESSURE: 362000 0.348774 -0.629621 -0.267533 -0.629621 -6.33583 -0.164029 -0.267533 -0.164029 0.613479 GPRESSURE: 362000 0.348774 -0.629621 -0.267533 -0.629621 -6.33583 -0.164029 -0.267533 -0.164029 0.613479 PRESSAVG: 362000 -0.108227 -0.157065 -0.0389432 -0.157065 -6.61594 0.041552 -0.0389432 0.041552 0.195586 GPRESSAVG: 362000 -0.108227 -0.157065 -0.0389432 -0.157065 -6.61594 0.041552 -0.0389432 0.041552 0.195586 ENERGY: 362000 2456.3268 739.8376 0.0000 0.0000 -56037.1535 -34089.0410 0.0000 0.0000 1683.5988 -85246.4314 309.3193 -85234.3318 -85252.7997 309.5529 -1.7912 -1.7912 55000000.0000 -2.1762 -2.1762 PRESSURE: 363000 0.0971518 -0.210043 0.41826 -0.210043 -5.95726 0.669678 0.41826 0.669678 1.0225 GPRESSURE: 363000 0.0971518 -0.210043 0.41826 -0.210043 -5.95726 0.669678 0.41826 0.669678 1.0225 PRESSAVG: 363000 -0.498973 -0.287338 -0.182609 -0.287338 -6.96675 0.0418153 -0.182609 0.0418153 0.104424 GPRESSAVG: 363000 -0.498973 -0.287338 -0.182609 -0.287338 -6.96675 0.0418153 -0.182609 0.0418153 0.104424 ENERGY: 363000 2503.9142 750.4218 0.0000 0.0000 -56109.9711 -34083.2003 0.0000 0.0000 1655.7139 -85283.1215 304.1961 -85274.6569 -85276.2713 309.3925 -1.6125 -1.6125 55000000.0000 -2.4538 -2.4538 PRESSURE: 364000 0.557144 0.419055 -0.218624 0.419055 -7.68215 0.210108 -0.218624 0.210108 0.0907472 GPRESSURE: 364000 0.557144 0.419055 -0.218624 0.419055 -7.68215 0.210108 -0.218624 0.210108 0.0907472 PRESSAVG: 364000 -0.427548 -0.262317 -0.178011 -0.262317 -6.73334 0.0756016 -0.178011 0.0756016 -0.0192574 GPRESSAVG: 364000 -0.427548 -0.262317 -0.178011 -0.262317 -6.73334 0.0756016 -0.178011 0.0756016 -0.0192574 ENERGY: 364000 2535.4878 730.4730 0.0000 0.0000 -56042.6029 -34155.2809 0.0000 0.0000 1737.3361 -85194.5869 319.1922 -85196.4652 -85159.8435 310.6771 -2.3448 -2.3448 55000000.0000 -2.3934 -2.3934 PRESSURE: 365000 -1.23101 0.144757 -0.0290312 0.144757 -7.42966 0.807806 -0.0290312 0.807806 -0.631202 GPRESSURE: 365000 -1.23101 0.144757 -0.0290312 0.144757 -7.42966 0.807806 -0.0290312 0.807806 -0.631202 PRESSAVG: 365000 0.402788 -0.328503 0.0944696 -0.328503 -6.45134 -0.111582 0.0944696 -0.111582 -0.143008 GPRESSAVG: 365000 0.402788 -0.328503 0.0944696 -0.328503 -6.45134 -0.111582 0.0944696 -0.111582 -0.143008 ENERGY: 365000 2511.5626 765.4486 0.0000 0.0000 -55886.7378 -34313.9508 0.0000 0.0000 1652.9331 -85270.7441 303.6852 -85262.3066 -85265.7686 310.1502 -3.0973 -3.0973 55000000.0000 -2.0639 -2.0639 PRESSURE: 366000 1.01494 -0.486757 0.524561 -0.486757 -7.50651 0.258761 0.524561 0.258761 1.02756 GPRESSURE: 366000 1.01494 -0.486757 0.524561 -0.486757 -7.50651 0.258761 0.524561 0.258761 1.02756 PRESSAVG: 366000 0.433308 -0.161587 -0.011615 -0.161587 -6.62409 0.0996608 -0.011615 0.0996608 -0.0700193 GPRESSAVG: 366000 0.433308 -0.161587 -0.011615 -0.161587 -6.62409 0.0996608 -0.011615 0.0996608 -0.0700193 ENERGY: 366000 2506.9998 737.9084 0.0000 0.0000 -56142.7528 -34070.1619 0.0000 0.0000 1629.7494 -85338.2571 299.4258 -85332.3785 -85325.1301 309.6481 -1.8213 -1.8213 55000000.0000 -2.0869 -2.0869 PRESSURE: 367000 1.71614 0.243121 0.720349 0.243121 -5.76724 0.233576 0.720349 0.233576 -0.360852 GPRESSURE: 367000 1.71614 0.243121 0.720349 0.243121 -5.76724 0.233576 0.720349 0.233576 -0.360852 PRESSAVG: 367000 0.785085 0.0318998 0.203588 0.0318998 -6.36704 -0.20996 0.203588 -0.20996 0.270834 GPRESSAVG: 367000 0.785085 0.0318998 0.203588 0.0318998 -6.36704 -0.20996 0.203588 -0.20996 0.270834 ENERGY: 367000 2482.6988 733.4634 0.0000 0.0000 -56083.0040 -34022.1641 0.0000 0.0000 1647.6114 -85241.3946 302.7075 -85230.5096 -85242.2273 309.7762 -1.4707 -1.4707 55000000.0000 -1.7704 -1.7704 PRESSURE: 368000 1.83806 0.282372 0.343493 0.282372 -6.33419 -0.683664 0.343493 -0.683664 0.360502 GPRESSURE: 368000 1.83806 0.282372 0.343493 0.282372 -6.33419 -0.683664 0.343493 -0.683664 0.360502 PRESSAVG: 368000 0.880755 0.0525309 0.17992 0.0525309 -6.00923 -0.0687579 0.17992 -0.0687579 0.150505 GPRESSAVG: 368000 0.880755 0.0525309 0.17992 0.0525309 -6.00923 -0.0687579 0.17992 -0.0687579 0.150505 ENERGY: 368000 2494.8351 710.6155 0.0000 0.0000 -56010.0623 -34102.1875 0.0000 0.0000 1667.3106 -85239.4886 306.3267 -85226.5720 -85247.6460 309.4610 -1.3785 -1.3785 55000000.0000 -1.6593 -1.6593 PRESSURE: 369000 0.188622 0.539286 -0.722522 0.539286 -6.61192 -0.199636 -0.722522 -0.199636 0.365927 GPRESSURE: 369000 0.188622 0.539286 -0.722522 0.539286 -6.61192 -0.199636 -0.722522 -0.199636 0.365927 PRESSAVG: 369000 0.979658 0.139933 0.424585 0.139933 -6.21295 -0.116156 0.424585 -0.116156 -0.278057 GPRESSAVG: 369000 0.979658 0.139933 0.424585 0.139933 -6.21295 -0.116156 0.424585 -0.116156 -0.278057 ENERGY: 369000 2475.0751 766.3046 0.0000 0.0000 -56067.0129 -34053.2860 0.0000 0.0000 1675.6031 -85203.3161 307.8502 -85192.1560 -85207.4232 310.2030 -2.0191 -2.0191 55000000.0000 -1.8371 -1.8371 PRESSURE: 370000 0.716277 0.157298 -0.461688 0.157298 -5.76499 -0.0233456 -0.461688 -0.0233456 -0.688605 GPRESSURE: 370000 0.716277 0.157298 -0.461688 0.157298 -5.76499 -0.0233456 -0.461688 -0.0233456 -0.688605 PRESSAVG: 370000 0.446607 -0.0694472 0.140046 -0.0694472 -6.27046 -0.146294 0.140046 -0.146294 -0.0482911 GPRESSAVG: 370000 0.446607 -0.0694472 0.140046 -0.0694472 -6.27046 -0.146294 0.140046 -0.146294 -0.0482911 TIMING: 370000 CPU: 4356.13, 0.0118227/step Wall: 4408.84, 0.0119491/step, 164.735 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 2454.4543 723.2101 0.0000 0.0000 -55995.5250 -34085.5384 0.0000 0.0000 1724.7446 -85178.6544 316.8788 -85179.3748 -85148.7908 310.1733 -1.9124 -1.9124 55000000.0000 -1.9574 -1.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE AT STEP 370000 WRITING COORDINATES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 371000 -0.203847 -1.03295 -0.56519 -1.03295 -6.82402 -0.27202 -0.56519 -0.27202 -0.408255 GPRESSURE: 371000 -0.203847 -1.03295 -0.56519 -1.03295 -6.82402 -0.27202 -0.56519 -0.27202 -0.408255 PRESSAVG: 371000 0.506487 -0.0853988 0.223568 -0.0853988 -6.17379 0.114122 0.223568 0.114122 0.0932844 GPRESSAVG: 371000 0.506487 -0.0853988 0.223568 -0.0853988 -6.17379 0.114122 0.223568 0.114122 0.0932844 ENERGY: 371000 2562.7543 740.8965 0.0000 0.0000 -56047.2706 -34154.0794 0.0000 0.0000 1678.7811 -85218.9181 308.4341 -85209.3138 -85218.1552 310.0491 -2.4787 -2.4787 55000000.0000 -1.8580 -1.8580 PRESSURE: 372000 1.64181 -0.896907 0.47639 -0.896907 -5.78434 -0.532935 0.47639 -0.532935 0.0189784 GPRESSURE: 372000 1.64181 -0.896907 0.47639 -0.896907 -5.78434 -0.532935 0.47639 -0.532935 0.0189784 PRESSAVG: 372000 0.138926 -0.285866 0.264763 -0.285866 -6.38715 -0.0286254 0.264763 -0.0286254 0.351204 GPRESSAVG: 372000 0.138926 -0.285866 0.264763 -0.285866 -6.38715 -0.0286254 0.264763 -0.0286254 0.351204 ENERGY: 372000 2539.4200 766.9013 0.0000 0.0000 -56123.2466 -34100.3660 0.0000 0.0000 1695.2197 -85222.0717 311.4543 -85211.3079 -85225.8374 310.3609 -1.3745 -1.3745 55000000.0000 -1.9657 -1.9657 PRESSURE: 373000 0.446229 -0.921219 0.15131 -0.921219 -5.65854 0.637452 0.15131 0.637452 0.179064 GPRESSURE: 373000 0.446229 -0.921219 0.15131 -0.921219 -5.65854 0.637452 0.15131 0.637452 0.179064 PRESSAVG: 373000 0.766039 -0.0894161 -0.037537 -0.0894161 -5.87968 0.178571 -0.037537 0.178571 0.191015 GPRESSAVG: 373000 0.766039 -0.0894161 -0.037537 -0.0894161 -5.87968 0.178571 -0.037537 0.178571 0.191015 ENERGY: 373000 2487.6346 752.6137 0.0000 0.0000 -56051.9615 -34040.6505 0.0000 0.0000 1691.7428 -85160.6209 310.8155 -85150.2428 -85162.7581 309.7075 -1.6777 -1.6777 55000000.0000 -1.6409 -1.6409 PRESSURE: 374000 0.0532657 -0.463377 -0.240552 -0.463377 -5.64685 -0.494518 -0.240552 -0.494518 -1.3361 GPRESSURE: 374000 0.0532657 -0.463377 -0.240552 -0.463377 -5.64685 -0.494518 -0.240552 -0.494518 -1.3361 PRESSAVG: 374000 0.337662 -0.16047 -0.0652731 -0.16047 -5.92745 0.144062 -0.0652731 0.144062 0.041925 GPRESSAVG: 374000 0.337662 -0.16047 -0.0652731 -0.16047 -5.92745 0.144062 -0.0652731 0.144062 0.041925 ENERGY: 374000 2586.2926 731.8546 0.0000 0.0000 -56117.8070 -34125.3862 0.0000 0.0000 1707.7438 -85217.3023 313.7553 -85208.5915 -85212.9424 310.1615 -2.3099 -2.3099 55000000.0000 -1.8493 -1.8493 PRESSURE: 375000 1.01197 0.800564 -0.442209 0.800564 -5.94523 -0.545841 -0.442209 -0.545841 0.471463 GPRESSURE: 375000 1.01197 0.800564 -0.442209 0.800564 -5.94523 -0.545841 -0.442209 -0.545841 0.471463 PRESSAVG: 375000 -0.242356 0.32516 -0.280213 0.32516 -6.16231 0.0232709 -0.280213 0.0232709 -0.358212 GPRESSAVG: 375000 -0.242356 0.32516 -0.280213 0.32516 -6.16231 0.0232709 -0.280213 0.0232709 -0.358212 ENERGY: 375000 2548.7782 743.3857 0.0000 0.0000 -56061.0140 -34134.2797 0.0000 0.0000 1666.4151 -85236.7147 306.1622 -85229.3404 -85229.1039 309.6815 -1.4873 -1.4873 55000000.0000 -2.2543 -2.2543 PRESSURE: 376000 -0.797685 -0.304225 0.356371 -0.304225 -8.25938 -0.182515 0.356371 -0.182515 -1.43679 GPRESSURE: 376000 -0.797685 -0.304225 0.356371 -0.304225 -8.25938 -0.182515 0.356371 -0.182515 -1.43679 PRESSAVG: 376000 0.0858464 -0.0977913 -0.371386 -0.0977913 -6.51701 -0.460914 -0.371386 -0.460914 -0.110194 GPRESSAVG: 376000 0.0858464 -0.0977913 -0.371386 -0.0977913 -6.51701 -0.460914 -0.371386 -0.460914 -0.110194 ENERGY: 376000 2589.2974 722.3968 0.0000 0.0000 -55990.9927 -34221.7013 0.0000 0.0000 1690.5859 -85210.4139 310.6030 -85199.8849 -85211.7435 310.1633 -3.4980 -3.4980 55000000.0000 -2.1805 -2.1805 PRESSURE: 377000 -0.288741 -0.0102224 -0.189383 -0.0102224 -6.83183 -0.415409 -0.189383 -0.415409 0.0701933 GPRESSURE: 377000 -0.288741 -0.0102224 -0.189383 -0.0102224 -6.83183 -0.415409 -0.189383 -0.415409 0.0701933 PRESSAVG: 377000 -0.694204 0.0649102 0.0704973 0.0649102 -6.6315 -0.326362 0.0704973 -0.326362 0.574768 GPRESSAVG: 377000 -0.694204 0.0649102 0.0704973 0.0649102 -6.6315 -0.326362 0.0704973 -0.326362 0.574768 ENERGY: 377000 2559.1642 763.7286 0.0000 0.0000 -55999.9960 -34211.6098 0.0000 0.0000 1660.6415 -85228.0716 305.1014 -85218.3491 -85227.9363 310.3604 -2.3501 -2.3501 55000000.0000 -2.2503 -2.2503 PRESSURE: 378000 1.19124 0.158065 0.43202 0.158065 -5.84187 -0.305592 0.43202 -0.305592 1.59593 GPRESSURE: 378000 1.19124 0.158065 0.43202 0.158065 -5.84187 -0.305592 0.43202 -0.305592 1.59593 PRESSAVG: 378000 -0.206566 0.323004 0.236096 0.323004 -6.50125 -0.149428 0.236096 -0.149428 0.108898 GPRESSAVG: 378000 -0.206566 0.323004 0.236096 0.323004 -6.50125 -0.149428 0.236096 -0.149428 0.108898 ENERGY: 378000 2529.5920 739.4693 0.0000 0.0000 -56197.9860 -33985.4478 0.0000 0.0000 1634.8596 -85279.5130 300.3646 -85270.6042 -85275.3687 309.8525 -1.0182 -1.0182 55000000.0000 -2.1996 -2.1996 PRESSURE: 379000 0.971273 0.34852 -0.0251126 0.34852 -5.76455 0.466373 -0.0251126 0.466373 0.827713 GPRESSURE: 379000 0.971273 0.34852 -0.0251126 0.34852 -5.76455 0.466373 -0.0251126 0.466373 0.827713 PRESSAVG: 379000 -0.356428 0.515896 -0.120542 0.515896 -6.64002 0.11523 -0.120542 0.11523 0.068695 GPRESSAVG: 379000 -0.356428 0.515896 -0.120542 0.515896 -6.64002 0.11523 -0.120542 0.11523 0.068695 ENERGY: 379000 2585.0222 737.7007 0.0000 0.0000 -56096.0291 -34125.5114 0.0000 0.0000 1706.5902 -85192.2275 313.5434 -85190.2643 -85169.0556 310.3204 -1.3219 -1.3219 55000000.0000 -2.3093 -2.3093 PRESSURE: 380000 0.0244259 0.549125 0.448782 0.549125 -6.45289 0.265605 0.448782 0.265605 1.86955 GPRESSURE: 380000 0.0244259 0.549125 0.448782 0.549125 -6.45289 0.265605 0.448782 0.265605 1.86955 PRESSAVG: 380000 -0.207934 0.636461 -0.0871531 0.636461 -6.55087 -0.000781633 -0.0871531 -0.000781633 -0.0213802 GPRESSAVG: 380000 -0.207934 0.636461 -0.0871531 0.636461 -6.55087 -0.000781633 -0.0871531 -0.000781633 -0.0213802 TIMING: 380000 CPU: 4473.99, 0.0117864/step Wall: 4527.69, 0.0118846/step, 163.813 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 2505.5388 724.9463 0.0000 0.0000 -55974.9868 -34146.9428 0.0000 0.0000 1718.2221 -85173.2223 315.6804 -85170.9638 -85152.6876 309.7994 -1.5196 -1.5196 55000000.0000 -2.2601 -2.2601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 381000 0.6311 -0.975357 -0.145187 -0.975357 -5.69565 -0.754736 -0.145187 -0.754736 -0.615093 GPRESSURE: 381000 0.6311 -0.975357 -0.145187 -0.975357 -5.69565 -0.754736 -0.145187 -0.754736 -0.615093 PRESSAVG: 381000 0.174649 0.469082 -0.269987 0.469082 -5.97652 -0.0916501 -0.269987 -0.0916501 0.0643097 GPRESSAVG: 381000 0.174649 0.469082 -0.269987 0.469082 -5.97652 -0.0916501 -0.269987 -0.0916501 0.0643097 ENERGY: 381000 2605.6008 712.6857 0.0000 0.0000 -55999.5206 -34219.3906 0.0000 0.0000 1746.1889 -85154.4358 320.8186 -85150.0368 -85141.0222 310.6814 -1.8932 -1.8932 55000000.0000 -1.9125 -1.9125 PRESSURE: 382000 0.200017 -0.157806 -0.257336 -0.157806 -7.47323 -0.462032 -0.257336 -0.462032 0.00370411 GPRESSURE: 382000 0.200017 -0.157806 -0.257336 -0.157806 -7.47323 -0.462032 -0.257336 -0.462032 0.00370411 PRESSAVG: 382000 -0.26274 0.46949 0.00358526 0.46949 -6.2267 -0.197631 0.00358526 -0.197631 0.236303 GPRESSAVG: 382000 -0.26274 0.46949 0.00358526 0.46949 -6.2267 -0.197631 0.00358526 -0.197631 0.236303 ENERGY: 382000 2525.3490 758.2084 0.0000 0.0000 -55995.1684 -34219.0896 0.0000 0.0000 1686.3848 -85244.3158 309.8311 -85234.8599 -85241.8859 310.8695 -2.4232 -2.4232 55000000.0000 -2.0844 -2.0844 PRESSURE: 383000 0.443845 0.354997 0.255003 0.354997 -6.13402 0.344645 0.255003 0.344645 0.40465 GPRESSURE: 383000 0.443845 0.354997 0.255003 0.354997 -6.13402 0.344645 0.255003 0.344645 0.40465 PRESSAVG: 383000 0.126284 0.581423 -0.0857271 0.581423 -5.85393 -0.152622 -0.0857271 -0.152622 0.259149 GPRESSAVG: 383000 0.126284 0.581423 -0.0857271 0.581423 -5.85393 -0.152622 -0.0857271 -0.152622 0.259149 ENERGY: 383000 2528.8911 742.7519 0.0000 0.0000 -56096.8175 -34065.7502 0.0000 0.0000 1663.9629 -85226.9618 305.7117 -85218.7941 -85221.6406 309.7581 -1.7618 -1.7618 55000000.0000 -1.8228 -1.8228 PRESSURE: 384000 -0.856962 0.352973 0.0381095 0.352973 -5.91641 0.815418 0.0381095 0.815418 0.235438 GPRESSURE: 384000 -0.856962 0.352973 0.0381095 0.352973 -5.91641 0.815418 0.0381095 0.815418 0.235438 PRESSAVG: 384000 -0.338911 0.43029 0.323389 0.43029 -5.97956 -0.0193615 0.323389 -0.0193615 -0.00522294 GPRESSAVG: 384000 -0.338911 0.43029 0.323389 0.43029 -5.97956 -0.0193615 0.323389 -0.0193615 -0.00522294 ENERGY: 384000 2488.5697 740.9018 0.0000 0.0000 -56040.1201 -34100.4653 0.0000 0.0000 1658.5125 -85252.6014 304.7103 -85241.5099 -85256.2119 310.2732 -2.1793 -2.1793 55000000.0000 -2.1079 -2.1079 PRESSURE: 385000 -0.340557 0.256594 -0.264639 0.256594 -5.51136 0.0278779 -0.264639 0.0278779 0.573223 GPRESSURE: 385000 -0.340557 0.256594 -0.264639 0.256594 -5.51136 0.0278779 -0.264639 0.0278779 0.573223 PRESSAVG: 385000 -0.188963 0.161229 0.16126 0.161229 -6.25091 0.428494 0.16126 0.428494 0.0605905 GPRESSAVG: 385000 -0.188963 0.161229 0.16126 0.161229 -6.25091 0.428494 0.16126 0.428494 0.0605905 ENERGY: 385000 2543.8164 751.8770 0.0000 0.0000 -56104.5325 -34091.6435 0.0000 0.0000 1761.1943 -85139.2883 323.5755 -85135.1367 -85125.1681 309.5980 -1.7596 -1.7596 55000000.0000 -2.1264 -2.1264 PRESSURE: 386000 0.52949 0.978296 0.341023 0.978296 -7.47789 0.42896 0.341023 0.42896 0.453576 GPRESSURE: 386000 0.52949 0.978296 0.341023 0.978296 -7.47789 0.42896 0.341023 0.42896 0.453576 PRESSAVG: 386000 -0.123159 0.228198 0.262877 0.228198 -6.5602 0.197626 0.262877 0.197626 -0.332903 GPRESSAVG: 386000 -0.123159 0.228198 0.262877 0.228198 -6.5602 0.197626 0.262877 0.197626 -0.332903 ENERGY: 386000 2465.1437 745.7040 0.0000 0.0000 -55985.7241 -34164.8531 0.0000 0.0000 1676.5675 -85263.1621 308.0274 -85255.9627 -85253.6611 309.7943 -2.1649 -2.1649 55000000.0000 -2.3388 -2.3388 PRESSURE: 387000 0.0756864 -0.0782006 0.377077 -0.0782006 -6.83516 -0.198867 0.377077 -0.198867 -0.137141 GPRESSURE: 387000 0.0756864 -0.0782006 0.377077 -0.0782006 -6.83516 -0.198867 0.377077 -0.198867 -0.137141 PRESSAVG: 387000 -0.502132 0.388292 0.0366928 0.388292 -6.78094 0.168401 0.0366928 0.168401 -0.365967 GPRESSAVG: 387000 -0.502132 0.388292 0.0366928 0.388292 -6.78094 0.168401 0.0366928 0.168401 -0.365967 ENERGY: 387000 2515.4147 742.4377 0.0000 0.0000 -56025.4758 -34209.1963 0.0000 0.0000 1684.5723 -85292.2475 309.4981 -85281.3660 -85293.8906 310.4835 -2.2989 -2.2989 55000000.0000 -2.5497 -2.5497 PRESSURE: 388000 -0.733805 -0.171325 -0.100619 -0.171325 -6.55139 0.0934719 -0.100619 0.0934719 -0.745385 GPRESSURE: 388000 -0.733805 -0.171325 -0.100619 -0.171325 -6.55139 0.0934719 -0.100619 0.0934719 -0.745385 PRESSAVG: 388000 -0.00293805 0.594597 -0.139515 0.594597 -6.51604 -0.311803 -0.139515 -0.311803 0.125702 GPRESSAVG: 388000 -0.00293805 0.594597 -0.139515 0.594597 -6.51604 -0.311803 -0.139515 -0.311803 0.125702 ENERGY: 388000 2484.8478 733.0523 0.0000 0.0000 -56046.1788 -34083.0746 0.0000 0.0000 1650.8952 -85260.4581 303.3108 -85243.6411 -85278.8149 309.9624 -2.6769 -2.6769 55000000.0000 -2.1311 -2.1311 PRESSURE: 389000 -0.449709 0.491577 0.183342 0.491577 -6.28544 -0.728541 0.183342 -0.728541 -0.608797 GPRESSURE: 389000 -0.449709 0.491577 0.183342 0.491577 -6.28544 -0.728541 0.183342 -0.728541 -0.608797 PRESSAVG: 389000 -0.349433 0.460378 -0.166 0.460378 -6.84566 -0.420039 -0.166 -0.420039 -0.215323 GPRESSAVG: 389000 -0.349433 0.460378 -0.166 0.460378 -6.84566 -0.420039 -0.166 -0.420039 -0.215323 ENERGY: 389000 2419.8902 778.8637 0.0000 0.0000 -56001.0079 -34105.1441 0.0000 0.0000 1677.5439 -85229.8541 308.2068 -85220.9200 -85225.6015 310.2908 -2.4480 -2.4480 55000000.0000 -2.4701 -2.4701 PRESSURE: 390000 0.203342 -0.274134 0.189827 -0.274134 -6.36829 0.897205 0.189827 0.897205 0.0355005 GPRESSURE: 390000 0.203342 -0.274134 0.189827 -0.274134 -6.36829 0.897205 0.189827 0.897205 0.0355005 PRESSAVG: 390000 0.212568 0.157871 0.226102 0.157871 -6.7157 -0.315073 0.226102 -0.315073 -0.218749 GPRESSAVG: 390000 0.212568 0.157871 0.226102 0.157871 -6.7157 -0.315073 0.226102 -0.315073 -0.218749 TIMING: 390000 CPU: 4592.16, 0.011817/step Wall: 4647.12, 0.0119433/step, 164.589 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 2444.8678 733.9070 0.0000 0.0000 -56092.0003 -34040.0245 0.0000 0.0000 1723.8601 -85229.3900 316.7163 -85228.4205 -85206.2344 309.7583 -2.0431 -2.0431 55000000.0000 -2.2406 -2.2406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391000 0.797102 1.11898 0.808218 1.11898 -8.28964 0.520942 0.808218 0.520942 -0.0464165 GPRESSURE: 391000 0.797102 1.11898 0.808218 1.11898 -8.28964 0.520942 0.808218 0.520942 -0.0464165 PRESSAVG: 391000 -0.181804 0.658506 -0.120109 0.658506 -6.6121 -0.231592 -0.120109 -0.231592 0.220085 GPRESSAVG: 391000 -0.181804 0.658506 -0.120109 0.658506 -6.6121 -0.231592 -0.120109 -0.231592 0.220085 ENERGY: 391000 2502.1509 759.4112 0.0000 0.0000 -56028.9592 -34132.5220 0.0000 0.0000 1706.1152 -85193.8040 313.4561 -85188.2221 -85182.1737 310.7747 -2.5130 -2.5130 55000000.0000 -2.1913 -2.1913 PRESSURE: 392000 -0.365971 -0.290591 -0.673625 -0.290591 -6.24943 -0.679455 -0.673625 -0.679455 0.472412 GPRESSURE: 392000 -0.365971 -0.290591 -0.673625 -0.290591 -6.24943 -0.679455 -0.673625 -0.679455 0.472412 PRESSAVG: 392000 -0.033181 0.190368 0.0516201 0.190368 -6.77222 -0.17078 0.0516201 -0.17078 -0.169774 GPRESSAVG: 392000 -0.033181 0.190368 0.0516201 0.190368 -6.77222 -0.17078 0.0516201 -0.17078 -0.169774 ENERGY: 392000 2436.6080 717.4604 0.0000 0.0000 -56060.5016 -34033.1642 0.0000 0.0000 1643.8676 -85295.7298 302.0196 -85293.8697 -85269.0776 309.2885 -2.0477 -2.0477 55000000.0000 -2.3251 -2.3251 PRESSURE: 393000 -1.12318 -0.132814 0.0775826 -0.132814 -7.05085 0.10222 0.0775826 0.10222 -0.429557 GPRESSURE: 393000 -1.12318 -0.132814 0.0775826 -0.132814 -7.05085 0.10222 0.0775826 0.10222 -0.429557 PRESSAVG: 393000 -0.612238 -0.0771798 0.0568437 -0.0771798 -6.54981 -0.434786 0.0568437 -0.434786 0.452209 GPRESSAVG: 393000 -0.612238 -0.0771798 0.0568437 -0.0771798 -6.54981 -0.434786 0.0568437 -0.434786 0.452209 ENERGY: 393000 2484.3802 760.8617 0.0000 0.0000 -56004.0259 -34131.0799 0.0000 0.0000 1752.4136 -85137.4503 321.9623 -85137.5070 -85109.5913 309.7855 -2.8679 -2.8679 55000000.0000 -2.2366 -2.2366 PRESSURE: 394000 -1.30715 0.465596 -0.0378731 0.465596 -6.81745 -0.58317 -0.0378731 -0.58317 -1.14522 GPRESSURE: 394000 -1.30715 0.465596 -0.0378731 0.465596 -6.81745 -0.58317 -0.0378731 -0.58317 -1.14522 PRESSAVG: 394000 -0.239541 -0.204575 0.109655 -0.204575 -7.00433 0.0103302 0.109655 0.0103302 -0.0309833 GPRESSAVG: 394000 -0.239541 -0.204575 0.109655 -0.204575 -7.00433 0.0103302 0.109655 0.0103302 -0.0309833 ENERGY: 394000 2526.9191 693.6598 0.0000 0.0000 -55962.1430 -34136.4115 0.0000 0.0000 1656.9398 -85221.0359 304.4213 -85213.8291 -85213.2387 309.4149 -3.0899 -3.0899 55000000.0000 -2.4250 -2.4250 PRESSURE: 395000 -0.903599 0.232455 0.553628 0.232455 -7.29024 0.350802 0.553628 0.350802 -0.362847 GPRESSURE: 395000 -0.903599 0.232455 0.553628 0.232455 -7.29024 0.350802 0.553628 0.350802 -0.362847 PRESSAVG: 395000 -0.890382 0.158718 -0.0454046 0.158718 -6.70182 -0.113007 -0.0454046 -0.113007 -0.0137976 GPRESSAVG: 395000 -0.890382 0.158718 -0.0454046 0.158718 -6.70182 -0.113007 -0.0454046 -0.113007 -0.0137976 ENERGY: 395000 2491.8416 785.0296 0.0000 0.0000 -56044.8017 -34072.9869 0.0000 0.0000 1682.5750 -85158.3424 309.1312 -85146.3383 -85165.6509 310.0755 -2.8522 -2.8522 55000000.0000 -2.5353 -2.5353 PRESSURE: 396000 0.711381 -0.280545 -0.12954 -0.280545 -5.69552 0.432281 -0.12954 0.432281 -0.214398 GPRESSURE: 396000 0.711381 -0.280545 -0.12954 -0.280545 -5.69552 0.432281 -0.12954 0.432281 -0.214398 PRESSAVG: 396000 -0.435727 -0.155974 0.225299 -0.155974 -6.5845 0.146147 0.225299 0.146147 0.195748 GPRESSAVG: 396000 -0.435727 -0.155974 0.225299 -0.155974 -6.5845 0.146147 0.225299 0.146147 0.195748 ENERGY: 396000 2507.8709 723.9943 0.0000 0.0000 -56281.4108 -34033.1348 0.0000 0.0000 1720.2585 -85362.4220 316.0546 -85355.5153 -85352.5390 309.8625 -1.7328 -1.7328 55000000.0000 -2.2748 -2.2748 PRESSURE: 397000 0.126776 0.192742 -0.511934 0.192742 -7.31502 0.229146 -0.511934 0.229146 -1.53565 GPRESSURE: 397000 0.126776 0.192742 -0.511934 0.192742 -7.31502 0.229146 -0.511934 0.229146 -1.53565 PRESSAVG: 397000 -0.71095 0.178423 0.245702 0.178423 -6.6786 -0.166488 0.245702 -0.166488 0.0655781 GPRESSAVG: 397000 -0.71095 0.178423 0.245702 0.178423 -6.6786 -0.166488 0.245702 -0.166488 0.0655781 ENERGY: 397000 2520.3625 751.7744 0.0000 0.0000 -56331.0251 -34060.0195 0.0000 0.0000 1665.0363 -85453.8715 305.9089 -85439.6108 -85465.1221 309.5164 -2.9080 -2.9080 55000000.0000 -2.4413 -2.4413 PRESSURE: 398000 -0.395716 0.342187 0.384922 0.342187 -6.5453 -0.603857 0.384922 -0.603857 -0.0305746 GPRESSURE: 398000 -0.395716 0.342187 0.384922 0.342187 -6.5453 -0.603857 0.384922 -0.603857 -0.0305746 PRESSAVG: 398000 -0.287004 0.0700356 0.364818 0.0700356 -6.56751 0.126075 0.364818 0.126075 0.484289 GPRESSAVG: 398000 -0.287004 0.0700356 0.364818 0.0700356 -6.56751 0.126075 0.364818 0.126075 0.484289 ENERGY: 398000 2418.8437 749.0529 0.0000 0.0000 -56195.2684 -34102.2885 0.0000 0.0000 1665.7945 -85463.8659 306.0482 -85455.8970 -85458.0119 310.4092 -2.3239 -2.3239 55000000.0000 -2.1234 -2.1234 PRESSURE: 399000 -1.69085 0.121814 -0.772155 0.121814 -5.21085 -0.850371 -0.772155 -0.850371 0.565476 GPRESSURE: 399000 -1.69085 0.121814 -0.772155 0.121814 -5.21085 -0.850371 -0.772155 -0.850371 0.565476 PRESSAVG: 399000 -0.353804 -0.208665 0.0899256 -0.208665 -6.6871 0.00778135 0.0899256 0.00778135 0.56266 GPRESSAVG: 399000 -0.353804 -0.208665 0.0899256 -0.208665 -6.6871 0.00778135 0.0899256 0.00778135 0.56266 ENERGY: 399000 2488.8668 760.6462 0.0000 0.0000 -56335.7166 -34030.4519 0.0000 0.0000 1633.5297 -85483.1258 300.1203 -85483.4795 -85451.0891 309.4049 -2.1121 -2.1121 55000000.0000 -2.1594 -2.1594 PRESSURE: 400000 -1.4322 -0.445275 0.275002 -0.445275 -7.45555 -0.296721 0.275002 -0.296721 -0.0506468 GPRESSURE: 400000 -1.4322 -0.445275 0.275002 -0.445275 -7.45555 -0.296721 0.275002 -0.296721 -0.0506468 PRESSAVG: 400000 -1.39437 0.0131059 0.160981 0.0131059 -6.74863 -0.0397947 0.160981 -0.0397947 -0.247495 GPRESSAVG: 400000 -1.39437 0.0131059 0.160981 0.0131059 -6.74863 -0.0397947 0.160981 -0.0397947 -0.247495 TIMING: 400000 CPU: 4710.28, 0.0118118/step Wall: 4766.27, 0.0119146/step, 164.16 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 2450.3169 736.9133 0.0000 0.0000 -56273.2805 -34054.0349 0.0000 0.0000 1684.3730 -85455.7124 309.4615 -85448.7670 -85447.7161 309.6395 -2.9795 -2.9795 55000000.0000 -2.7968 -2.7968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 401000 -1.23072 -0.475832 -0.292213 -0.475832 -7.0112 0.119747 -0.292213 0.119747 -0.536376 GPRESSURE: 401000 -1.23072 -0.475832 -0.292213 -0.475832 -7.0112 0.119747 -0.292213 0.119747 -0.536376 PRESSAVG: 401000 -1.15686 -0.364749 -0.229541 -0.364749 -6.98821 0.0239158 -0.229541 0.0239158 -0.177407 GPRESSAVG: 401000 -1.15686 -0.364749 -0.229541 -0.364749 -6.98821 0.0239158 -0.229541 0.0239158 -0.177407 ENERGY: 401000 2469.9490 757.5775 0.0000 0.0000 -56329.1981 -34051.0409 0.0000 0.0000 1693.5601 -85459.1523 311.1494 -85451.2364 -85454.9056 309.8996 -2.9261 -2.9261 55000000.0000 -2.7742 -2.7742 PRESSURE: 402000 -1.5745 -0.316428 -0.402697 -0.316428 -6.49801 -0.0229881 -0.402697 -0.0229881 0.665073 GPRESSURE: 402000 -1.5745 -0.316428 -0.402697 -0.316428 -6.49801 -0.0229881 -0.402697 -0.0229881 0.665073 PRESSAVG: 402000 -1.27081 -0.473243 0.164498 -0.473243 -6.91412 0.11789 0.164498 0.11789 -0.0812516 GPRESSAVG: 402000 -1.27081 -0.473243 0.164498 -0.473243 -6.91412 0.11789 0.164498 0.11789 -0.0812516 ENERGY: 402000 2536.3934 746.5841 0.0000 0.0000 -56365.3339 -34042.5986 0.0000 0.0000 1689.6403 -85435.3148 310.4292 -85428.6184 -85428.7160 309.6434 -2.4691 -2.4691 55000000.0000 -2.7554 -2.7554 PRESSURE: 403000 -0.539325 -0.247048 -0.598643 -0.247048 -5.80402 0.505112 -0.598643 0.505112 0.246082 GPRESSURE: 403000 -0.539325 -0.247048 -0.598643 -0.247048 -5.80402 0.505112 -0.598643 0.505112 0.246082 PRESSAVG: 403000 -1.64261 -0.266639 0.244201 -0.266639 -7.42695 0.115867 0.244201 0.115867 -0.19873 GPRESSAVG: 403000 -1.64261 -0.266639 0.244201 -0.266639 -7.42695 0.115867 0.244201 0.115867 -0.19873 ENERGY: 403000 2367.6311 732.8007 0.0000 0.0000 -56256.0028 -33982.9139 0.0000 0.0000 1653.1370 -85485.3479 303.7227 -85475.0718 -85486.1198 310.1748 -2.0324 -2.0324 55000000.0000 -3.0894 -3.0894 PRESSURE: 404000 -1.46327 -0.0596789 -0.100679 -0.0596789 -7.57604 -0.24502 -0.100679 -0.24502 -0.705588 GPRESSURE: 404000 -1.46327 -0.0596789 -0.100679 -0.0596789 -7.57604 -0.24502 -0.100679 -0.24502 -0.705588 PRESSAVG: 404000 -1.34216 -0.148473 -0.240374 -0.148473 -6.91402 0.261254 -0.240374 0.261254 0.134709 GPRESSAVG: 404000 -1.34216 -0.148473 -0.240374 -0.148473 -6.91402 0.261254 -0.240374 0.261254 0.134709 ENERGY: 404000 2454.1271 750.9265 0.0000 0.0000 -56286.5167 -34107.4536 0.0000 0.0000 1617.1950 -85571.7216 297.1192 -85559.4345 -85577.3036 309.6266 -3.2483 -3.2483 55000000.0000 -2.7072 -2.7072 PRESSURE: 405000 -0.895308 -0.467635 -0.276264 -0.467635 -6.83727 -1.20865 -0.276264 -1.20865 0.303503 GPRESSURE: 405000 -0.895308 -0.467635 -0.276264 -0.467635 -6.83727 -1.20865 -0.276264 -1.20865 0.303503 PRESSAVG: 405000 -1.30007 -0.279418 -0.207581 -0.279418 -6.86067 -0.116988 -0.207581 -0.116988 0.264946 GPRESSAVG: 405000 -1.30007 -0.279418 -0.207581 -0.279418 -6.86067 -0.116988 -0.207581 -0.116988 0.264946 ENERGY: 405000 2486.8699 750.3864 0.0000 0.0000 -56383.6235 -34069.0693 0.0000 0.0000 1693.1855 -85522.2509 311.0806 -85518.3234 -85506.5851 309.5249 -2.4764 -2.4764 55000000.0000 -2.6319 -2.6319 PRESSURE: 406000 -2.68886 -0.0212423 0.0261245 -0.0212423 -7.22429 -0.522966 0.0261245 -0.522966 0.140055 GPRESSURE: 406000 -2.68886 -0.0212423 0.0261245 -0.0212423 -7.22429 -0.522966 0.0261245 -0.522966 0.140055 PRESSAVG: 406000 -1.3979 -0.121204 0.0276017 -0.121204 -7.08991 -0.285091 0.0276017 -0.285091 -0.136468 GPRESSAVG: 406000 -1.3979 -0.121204 0.0276017 -0.121204 -7.08991 -0.285091 0.0276017 -0.285091 -0.136468 ENERGY: 406000 2421.2228 735.3247 0.0000 0.0000 -56293.8279 -34065.6287 0.0000 0.0000 1680.3831 -85522.5260 308.7285 -85519.5351 -85503.1784 310.0485 -3.2577 -3.2577 55000000.0000 -2.8748 -2.8748 PRESSURE: 407000 -0.924216 -0.454557 0.683753 -0.454557 -6.32506 0.199938 0.683753 0.199938 0.78471 GPRESSURE: 407000 -0.924216 -0.454557 0.683753 -0.454557 -6.32506 0.199938 0.683753 0.199938 0.78471 PRESSAVG: 407000 -1.70593 -0.178047 -0.208453 -0.178047 -7.02006 -0.51081 -0.208453 -0.51081 -0.194186 GPRESSAVG: 407000 -1.70593 -0.178047 -0.208453 -0.178047 -7.02006 -0.51081 -0.208453 -0.51081 -0.194186 ENERGY: 407000 2452.5925 752.8695 0.0000 0.0000 -56331.0380 -34025.9310 0.0000 0.0000 1641.3160 -85510.1909 301.5509 -85500.4775 -85509.0026 309.8566 -2.1549 -2.1549 55000000.0000 -2.9734 -2.9734 PRESSURE: 408000 0.0565811 0.143601 0.429812 0.143601 -5.95723 -0.171368 0.429812 -0.171368 0.431935 GPRESSURE: 408000 0.0565811 0.143601 0.429812 0.143601 -5.95723 -0.171368 0.429812 -0.171368 0.431935 PRESSAVG: 408000 -0.764279 -0.103034 -0.0454075 -0.103034 -6.66451 -0.0685985 -0.0454075 -0.0685985 -0.0837919 GPRESSAVG: 408000 -0.764279 -0.103034 -0.0454075 -0.103034 -6.66451 -0.0685985 -0.0454075 -0.0685985 -0.0837919 ENERGY: 408000 2423.5528 734.8772 0.0000 0.0000 -56332.1230 -34011.8234 0.0000 0.0000 1668.5408 -85516.9757 306.5527 -85509.3067 -85507.7717 310.7682 -1.8229 -1.8229 55000000.0000 -2.5042 -2.5042 PRESSURE: 409000 -0.2368 -0.592989 -0.389946 -0.592989 -4.93151 0.127576 -0.389946 0.127576 -0.0229599 GPRESSURE: 409000 -0.2368 -0.592989 -0.389946 -0.592989 -4.93151 0.127576 -0.389946 0.127576 -0.0229599 PRESSAVG: 409000 -0.420373 -0.162991 0.0943995 -0.162991 -7.28766 -0.308132 0.0943995 -0.308132 -0.159678 GPRESSAVG: 409000 -0.420373 -0.162991 0.0943995 -0.162991 -7.28766 -0.308132 0.0943995 -0.308132 -0.159678 ENERGY: 409000 2464.5399 745.4767 0.0000 0.0000 -56475.5364 -34034.2210 0.0000 0.0000 1711.0377 -85588.7032 314.3605 -85582.9384 -85576.9961 309.3442 -1.7304 -1.7304 55000000.0000 -2.6226 -2.6226 PRESSURE: 410000 -1.81318 -1.03299 0.0497178 -1.03299 -6.3432 -0.112607 0.0497178 -0.112607 -0.499232 GPRESSURE: 410000 -1.81318 -1.03299 0.0497178 -1.03299 -6.3432 -0.112607 0.0497178 -0.112607 -0.499232 PRESSAVG: 410000 -0.854605 -0.43261 -0.425839 -0.43261 -6.87471 -0.0926672 -0.425839 -0.0926672 -0.165891 GPRESSAVG: 410000 -0.854605 -0.43261 -0.425839 -0.43261 -6.87471 -0.0926672 -0.425839 -0.0926672 -0.165891 TIMING: 410000 CPU: 4828.83, 0.011855/step Wall: 4886.15, 0.0119882/step, 165.14 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 2481.9070 754.0522 0.0000 0.0000 -56471.5140 -34068.6471 0.0000 0.0000 1684.5436 -85619.6583 309.4928 -85609.8111 -85620.1314 310.0503 -2.8852 -2.8852 55000000.0000 -2.6317 -2.6317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING COORDINATES TO DCD FILE AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411000 -0.936442 0.122141 -0.524801 0.122141 -7.34852 0.61134 -0.524801 0.61134 -0.943981 GPRESSURE: 411000 -0.936442 0.122141 -0.524801 0.122141 -7.34852 0.61134 -0.524801 0.61134 -0.943981 PRESSAVG: 411000 -0.308447 -0.530022 -0.260146 -0.530022 -6.27345 0.197003 -0.260146 0.197003 0.245137 GPRESSAVG: 411000 -0.308447 -0.530022 -0.260146 -0.530022 -6.27345 0.197003 -0.260146 0.197003 0.245137 ENERGY: 411000 2448.9875 765.9174 0.0000 0.0000 -56413.9603 -34120.4820 0.0000 0.0000 1671.5880 -85647.9494 307.1126 -85635.7808 -85655.4625 309.6591 -3.0763 -3.0763 55000000.0000 -2.1123 -2.1123 PRESSURE: 412000 -1.57752 -0.238871 -1.03877 -0.238871 -4.49074 -0.534952 -1.03877 -0.534952 0.631479 GPRESSURE: 412000 -1.57752 -0.238871 -1.03877 -0.238871 -4.49074 -0.534952 -1.03877 -0.534952 0.631479 PRESSAVG: 412000 -0.335204 -0.278334 -0.295355 -0.278334 -6.22919 -0.0146543 -0.295355 -0.0146543 -0.142063 GPRESSAVG: 412000 -0.335204 -0.278334 -0.295355 -0.278334 -6.22919 -0.0146543 -0.295355 -0.0146543 -0.142063 ENERGY: 412000 2519.2734 771.8546 0.0000 0.0000 -56592.7899 -33961.0223 0.0000 0.0000 1694.9807 -85567.7035 311.4104 -85566.3786 -85543.2240 310.3887 -1.8123 -1.8123 55000000.0000 -2.2355 -2.2355 PRESSURE: 413000 -0.923995 -0.495214 -0.88658 -0.495214 -7.7902 -0.629509 -0.88658 -0.629509 0.375172 GPRESSURE: 413000 -0.923995 -0.495214 -0.88658 -0.495214 -7.7902 -0.629509 -0.88658 -0.629509 0.375172 PRESSAVG: 413000 -0.80702 -0.154585 0.0490367 -0.154585 -6.45588 -0.15298 0.0490367 -0.15298 -0.320986 GPRESSAVG: 413000 -0.80702 -0.154585 0.0490367 -0.154585 -6.45588 -0.15298 0.0490367 -0.15298 -0.320986 ENERGY: 413000 2459.4331 722.5245 0.0000 0.0000 -56376.6131 -34156.4474 0.0000 0.0000 1648.1415 -85702.9614 302.8049 -85693.3418 -85700.9341 309.4405 -2.7797 -2.7797 55000000.0000 -2.5280 -2.5280 PRESSURE: 414000 -1.14848 -0.209821 -0.52121 -0.209821 -7.08422 0.00426474 -0.52121 0.00426474 0.459163 GPRESSURE: 414000 -1.14848 -0.209821 -0.52121 -0.209821 -7.08422 0.00426474 -0.52121 0.00426474 0.459163 PRESSAVG: 414000 -0.670496 -0.0668623 -0.155698 -0.0668623 -6.25663 0.265097 -0.155698 0.265097 0.0947457 GPRESSAVG: 414000 -0.670496 -0.0668623 -0.155698 -0.0668623 -6.25663 0.265097 -0.155698 0.265097 0.0947457 ENERGY: 414000 2515.0653 749.7622 0.0000 0.0000 -56442.4956 -34126.9791 0.0000 0.0000 1678.4002 -85626.2471 308.3642 -85625.0254 -85600.8530 309.6234 -2.5912 -2.5912 55000000.0000 -2.2775 -2.2775 PRESSURE: 415000 -0.869933 1.19924 0.126679 1.19924 -5.10349 -0.00641802 0.126679 -0.00641802 1.46615 GPRESSURE: 415000 -0.869933 1.19924 0.126679 1.19924 -5.10349 -0.00641802 0.126679 -0.00641802 1.46615 PRESSAVG: 415000 -1.24414 -0.0658652 0.279248 -0.0658652 -6.73252 -0.0580896 0.279248 -0.0580896 -0.0393319 GPRESSAVG: 415000 -1.24414 -0.0658652 0.279248 -0.0658652 -6.73252 -0.0580896 0.279248 -0.0580896 -0.0393319 ENERGY: 415000 2547.7674 771.4666 0.0000 0.0000 -56664.2384 -33932.3230 0.0000 0.0000 1666.1996 -85611.1278 306.1226 -85603.2172 -85604.1295 310.0762 -1.5024 -1.5024 55000000.0000 -2.6720 -2.6720 PRESSURE: 416000 0.231156 -0.28272 0.25001 -0.28272 -5.99089 0.666973 0.25001 0.666973 -0.532153 GPRESSURE: 416000 0.231156 -0.28272 0.25001 -0.28272 -5.99089 0.666973 0.25001 0.666973 -0.532153 PRESSAVG: 416000 -0.920375 -0.0895385 0.236952 -0.0895385 -6.01979 0.0785789 0.236952 0.0785789 -0.083815 GPRESSAVG: 416000 -0.920375 -0.0895385 0.236952 -0.0895385 -6.01979 0.0785789 0.236952 0.0785789 -0.083815 ENERGY: 416000 2501.6308 734.4955 0.0000 0.0000 -56442.0780 -34030.2512 0.0000 0.0000 1644.8294 -85591.3734 302.1964 -85582.3124 -85587.8909 311.1800 -2.0973 -2.0973 55000000.0000 -2.3413 -2.3413 PRESSURE: 417000 -0.3834 0.202345 0.330069 0.202345 -5.86326 0.101299 0.330069 0.101299 0.747803 GPRESSURE: 417000 -0.3834 0.202345 0.330069 0.202345 -5.86326 0.101299 0.330069 0.101299 0.747803 PRESSAVG: 417000 -1.25763 -0.221209 0.309203 -0.221209 -6.26376 0.108688 0.309203 0.108688 0.136554 GPRESSAVG: 417000 -1.25763 -0.221209 0.309203 -0.221209 -6.26376 0.108688 0.309203 0.108688 0.136554 ENERGY: 417000 2477.8641 743.9481 0.0000 0.0000 -56648.0016 -33902.9779 0.0000 0.0000 1711.8182 -85617.3491 314.5039 -85615.3736 -85594.9525 310.4160 -1.8330 -1.8330 55000000.0000 -2.4616 -2.4616 PRESSURE: 418000 -0.692813 -0.733366 0.528813 -0.733366 -6.2671 -0.242884 0.528813 -0.242884 1.19386 GPRESSURE: 418000 -0.692813 -0.733366 0.528813 -0.733366 -6.2671 -0.242884 0.528813 -0.242884 1.19386 PRESSAVG: 418000 -1.11379 -0.191771 -0.318715 -0.191771 -6.32634 0.287174 -0.318715 0.287174 -0.0478244 GPRESSAVG: 418000 -1.11379 -0.191771 -0.318715 -0.191771 -6.32634 0.287174 -0.318715 0.287174 -0.0478244 ENERGY: 418000 2458.3014 751.0527 0.0000 0.0000 -56625.0716 -34093.8329 0.0000 0.0000 1706.0836 -85803.4668 313.4503 -85797.8967 -85788.5937 310.3073 -1.9220 -1.9220 55000000.0000 -2.4960 -2.4960 PRESSURE: 419000 -1.89431 0.47921 0.130779 0.47921 -8.05573 -0.299973 0.130779 -0.299973 -1.76346 GPRESSURE: 419000 -1.89431 0.47921 0.130779 0.47921 -8.05573 -0.299973 0.130779 -0.299973 -1.76346 PRESSAVG: 419000 -0.463236 -0.210149 0.303336 -0.210149 -6.18946 -0.142435 0.303336 -0.142435 0.117364 GPRESSAVG: 419000 -0.463236 -0.210149 0.303336 -0.210149 -6.18946 -0.142435 0.303336 -0.142435 0.117364 ENERGY: 419000 2485.0509 755.7111 0.0000 0.0000 -56494.1348 -34176.1204 0.0000 0.0000 1696.3472 -85733.1461 311.6615 -85728.6324 -85717.9798 310.1473 -3.9045 -3.9045 55000000.0000 -2.1784 -2.1784 PRESSURE: 420000 0.0172721 0.591182 0.232443 0.591182 -7.50672 0.0530535 0.232443 0.0530535 -0.775132 GPRESSURE: 420000 0.0172721 0.591182 0.232443 0.591182 -7.50672 0.0530535 0.232443 0.0530535 -0.775132 PRESSAVG: 420000 -0.465904 -0.0718955 -0.0200718 -0.0718955 -6.59863 -0.0297509 -0.0200718 -0.0297509 0.294573 GPRESSAVG: 420000 -0.465904 -0.0718955 -0.0200718 -0.0718955 -6.59863 -0.0297509 -0.0200718 -0.0297509 0.294573 TIMING: 420000 CPU: 4947.41, 0.011858/step Wall: 5005.68, 0.0119524/step, 164.614 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 2473.3086 749.1355 0.0000 0.0000 -56552.3368 -34131.1053 0.0000 0.0000 1710.3858 -85750.6121 314.2407 -85743.2105 -85744.0088 309.7763 -2.7549 -2.7549 55000000.0000 -2.2567 -2.2567 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 WRITING COORDINATES TO DCD FILE AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 421000 0.0229082 0.110351 0.215129 0.110351 -5.4796 0.0589973 0.215129 0.0589973 0.575641 GPRESSURE: 421000 0.0229082 0.110351 0.215129 0.110351 -5.4796 0.0589973 0.215129 0.0589973 0.575641 PRESSAVG: 421000 -0.506064 -0.241619 -0.046096 -0.241619 -6.49044 -0.215288 -0.046096 -0.215288 -0.0829742 GPRESSAVG: 421000 -0.506064 -0.241619 -0.046096 -0.241619 -6.49044 -0.215288 -0.046096 -0.215288 -0.0829742 ENERGY: 421000 2472.3868 703.0983 0.0000 0.0000 -56716.2061 -33962.6843 0.0000 0.0000 1636.9522 -85866.4531 300.7491 -85851.7422 -85877.1124 310.2095 -1.6270 -1.6270 55000000.0000 -2.3598 -2.3598 PRESSURE: 422000 -0.56345 -0.84845 -0.661205 -0.84845 -6.23588 0.324723 -0.661205 0.324723 0.307654 GPRESSURE: 422000 -0.56345 -0.84845 -0.661205 -0.84845 -6.23588 0.324723 -0.661205 0.324723 0.307654 PRESSAVG: 422000 -0.567543 -0.194192 0.0223558 -0.194192 -6.32574 0.00459886 0.0223558 0.00459886 0.0808063 GPRESSAVG: 422000 -0.567543 -0.194192 0.0223558 -0.194192 -6.32574 0.00459886 0.0223558 0.00459886 0.0808063 ENERGY: 422000 2487.1529 766.3187 0.0000 0.0000 -56673.7595 -34082.9427 0.0000 0.0000 1725.0161 -85778.2145 316.9287 -85775.0345 -85757.7937 310.0570 -2.1639 -2.1639 55000000.0000 -2.2708 -2.2708 PRESSURE: 423000 0.887488 0.184423 0.371379 0.184423 -6.63375 0.164719 0.371379 0.164719 -1.05153 GPRESSURE: 423000 0.887488 0.184423 0.371379 0.184423 -6.63375 0.164719 0.371379 0.164719 -1.05153 PRESSAVG: 423000 0.304013 -0.39635 0.171205 -0.39635 -6.00828 0.326998 0.171205 0.326998 0.303228 GPRESSAVG: 423000 0.304013 -0.39635 0.171205 -0.39635 -6.00828 0.326998 0.171205 0.326998 0.303228 ENERGY: 423000 2482.3318 730.5222 0.0000 0.0000 -56620.7928 -34072.3731 0.0000 0.0000 1704.1741 -85776.1378 313.0995 -85764.9495 -85781.0655 309.9755 -2.2659 -2.2659 55000000.0000 -1.8003 -1.8003 PRESSURE: 424000 -0.515959 0.510361 -0.135894 0.510361 -6.71701 -0.523578 -0.135894 -0.523578 -0.194794 GPRESSURE: 424000 -0.515959 0.510361 -0.135894 0.510361 -6.71701 -0.523578 -0.135894 -0.523578 -0.194794 PRESSAVG: 424000 -0.131729 -0.154388 -0.219663 -0.154388 -6.20555 -0.129526 -0.219663 -0.129526 0.0543684 GPRESSAVG: 424000 -0.131729 -0.154388 -0.219663 -0.154388 -6.20555 -0.129526 -0.219663 -0.129526 0.0543684 ENERGY: 424000 2437.4835 698.4114 0.0000 0.0000 -56552.8240 -34033.4609 0.0000 0.0000 1629.4282 -85820.9619 299.3668 -85810.9733 -85820.7766 309.5779 -2.4759 -2.4759 55000000.0000 -2.0943 -2.0943 PRESSURE: 425000 0.227613 0.176605 -0.0275661 0.176605 -6.1454 0.205582 -0.0275661 0.205582 0.683954 GPRESSURE: 425000 0.227613 0.176605 -0.0275661 0.176605 -6.1454 0.205582 -0.0275661 0.205582 0.683954 PRESSAVG: 425000 -0.319764 -0.0278076 0.0961228 -0.0278076 -6.3218 -0.0203188 0.0961228 -0.0203188 -0.237038 GPRESSAVG: 425000 -0.319764 -0.0278076 0.0961228 -0.0278076 -6.3218 -0.0203188 0.0961228 -0.0203188 -0.237038 ENERGY: 425000 2468.9145 753.7839 0.0000 0.0000 -56557.8069 -34102.8757 0.0000 0.0000 1709.5123 -85728.4718 314.0802 -85720.9359 -85722.5861 310.3155 -1.7446 -1.7446 55000000.0000 -2.2929 -2.2929 PRESSURE: 426000 -0.847263 -0.80466 0.329645 -0.80466 -5.94919 0.347676 0.329645 0.347676 0.356995 GPRESSURE: 426000 -0.847263 -0.80466 0.329645 -0.80466 -5.94919 0.347676 0.329645 0.347676 0.356995 PRESSAVG: 426000 -0.303745 -0.397279 0.1359 -0.397279 -6.61912 0.0244978 0.1359 0.0244978 0.0147868 GPRESSAVG: 426000 -0.303745 -0.397279 0.1359 -0.397279 -6.61912 0.0244978 0.1359 0.0244978 0.0147868 ENERGY: 426000 2548.8905 758.1234 0.0000 0.0000 -56722.3726 -34016.2339 0.0000 0.0000 1695.0471 -85736.5454 311.4226 -85730.4842 -85725.3664 310.6944 -2.1465 -2.1465 55000000.0000 -2.3027 -2.3027 PRESSURE: 427000 -1.99898 -0.303959 0.457751 -0.303959 -6.7758 0.838927 0.457751 0.838927 0.553948 GPRESSURE: 427000 -1.99898 -0.303959 0.457751 -0.303959 -6.7758 0.838927 0.457751 0.838927 0.553948 PRESSAVG: 427000 -0.690763 -0.0952388 0.211118 -0.0952388 -6.56959 0.327398 0.211118 0.327398 -0.364392 GPRESSAVG: 427000 -0.690763 -0.0952388 0.211118 -0.0952388 -6.56959 0.327398 0.211118 0.327398 -0.364392 ENERGY: 427000 2467.4747 749.5052 0.0000 0.0000 -56532.5494 -34082.2063 0.0000 0.0000 1690.7427 -85707.0331 310.6318 -85702.6752 -85692.3138 309.6814 -2.7403 -2.7403 55000000.0000 -2.5416 -2.5416 PRESSURE: 428000 -1.18621 -0.858021 0.963087 -0.858021 -6.05663 -0.225116 0.963087 -0.225116 0.493948 GPRESSURE: 428000 -1.18621 -0.858021 0.963087 -0.858021 -6.05663 -0.225116 0.963087 -0.225116 0.493948 PRESSAVG: 428000 -0.346608 -0.0454849 -0.0550876 -0.0454849 -6.00456 0.386871 -0.0550876 0.386871 0.0815564 GPRESSAVG: 428000 -0.346608 -0.0454849 -0.0550876 -0.0454849 -6.00456 0.386871 -0.0550876 0.386871 0.0815564 ENERGY: 428000 2502.1498 740.8013 0.0000 0.0000 -56557.8995 -34116.5192 0.0000 0.0000 1659.0976 -85772.3700 304.8178 -85763.1237 -85771.5489 310.0094 -2.2496 -2.2496 55000000.0000 -2.0899 -2.0899 PRESSURE: 429000 0.35806 0.53156 -0.109505 0.53156 -5.49376 0.0579834 -0.109505 0.0579834 0.122942 GPRESSURE: 429000 0.35806 0.53156 -0.109505 0.53156 -5.49376 0.0579834 -0.109505 0.0579834 0.122942 PRESSAVG: 429000 0.395874 -0.0531301 -0.114569 -0.0531301 -6.12756 0.0852835 -0.114569 0.0852835 -0.120385 GPRESSAVG: 429000 0.395874 -0.0531301 -0.114569 -0.0531301 -6.12756 0.0852835 -0.114569 0.0852835 -0.120385 ENERGY: 429000 2469.5060 752.0004 0.0000 0.0000 -56664.8482 -33995.7744 0.0000 0.0000 1672.1392 -85766.9771 307.2138 -85757.3829 -85765.4377 309.7617 -1.6709 -1.6709 55000000.0000 -1.9507 -1.9507 PRESSURE: 430000 0.232921 -0.682296 1.00445 -0.682296 -4.42848 0.0157382 1.00445 0.0157382 0.380862 GPRESSURE: 430000 0.232921 -0.682296 1.00445 -0.682296 -4.42848 0.0157382 1.00445 0.0157382 0.380862 PRESSAVG: 430000 0.30087 -0.134326 -0.0437317 -0.134326 -5.95166 -0.112412 -0.0437317 -0.112412 0.416285 GPRESSAVG: 430000 0.30087 -0.134326 -0.0437317 -0.134326 -5.95166 -0.112412 -0.0437317 -0.112412 0.416285 TIMING: 430000 CPU: 5066.12, 0.0118707/step Wall: 5125.73, 0.0120057/step, 165.316 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 2496.6290 785.2005 0.0000 0.0000 -56640.2295 -34127.8974 0.0000 0.0000 1685.3363 -85800.9612 309.6385 -85794.3897 -85790.4101 309.9575 -1.2716 -1.2716 55000000.0000 -1.7448 -1.7448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING COORDINATES TO DCD FILE AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431000 -0.800142 0.343622 -0.184762 0.343622 -7.00207 -0.145214 -0.184762 -0.145214 -0.197896 GPRESSURE: 431000 -0.800142 0.343622 -0.184762 0.343622 -7.00207 -0.145214 -0.184762 -0.145214 -0.197896 PRESSAVG: 431000 -0.26049 -0.128175 -0.00106124 -0.128175 -6.40558 -0.0920671 -0.00106124 -0.0920671 -0.192987 GPRESSAVG: 431000 -0.26049 -0.128175 -0.00106124 -0.128175 -6.40558 -0.0920671 -0.00106124 -0.0920671 -0.192987 ENERGY: 431000 2433.5215 741.5401 0.0000 0.0000 -56590.8889 -34023.4150 0.0000 0.0000 1638.8032 -85800.4391 301.0892 -85788.5854 -85806.1486 310.3155 -2.6667 -2.6667 55000000.0000 -2.2864 -2.2864 PRESSURE: 432000 -1.14583 0.311644 -0.0574018 0.311644 -7.32144 0.544634 -0.0574018 0.544634 1.08221 GPRESSURE: 432000 -1.14583 0.311644 -0.0574018 0.311644 -7.32144 0.544634 -0.0574018 0.544634 1.08221 PRESSAVG: 432000 -1.24598 0.0234251 0.0836822 0.0234251 -6.60824 -0.0571419 0.0836822 -0.0571419 0.0744593 GPRESSAVG: 432000 -1.24598 0.0234251 0.0836822 0.0234251 -6.60824 -0.0571419 0.0836822 -0.0571419 0.0744593 ENERGY: 432000 2417.6438 734.2661 0.0000 0.0000 -56570.9742 -34005.4526 0.0000 0.0000 1757.9272 -85666.5898 322.9752 -85665.1159 -85645.4114 309.7643 -2.4617 -2.4617 55000000.0000 -2.5933 -2.5933 PRESSURE: 433000 -0.795002 -1.08027 -0.61641 -1.08027 -5.438 0.380489 -0.61641 0.380489 0.0800506 GPRESSURE: 433000 -0.795002 -1.08027 -0.61641 -1.08027 -5.438 0.380489 -0.61641 0.380489 0.0800506 PRESSAVG: 433000 -1.25839 -0.084797 -0.0339968 -0.084797 -6.65996 0.268571 -0.0339968 0.268571 -0.333747 GPRESSAVG: 433000 -1.25839 -0.084797 -0.0339968 -0.084797 -6.65996 0.268571 -0.0339968 0.268571 -0.333747 ENERGY: 433000 2532.2739 700.4350 0.0000 0.0000 -56511.1230 -34145.2905 0.0000 0.0000 1666.0061 -85757.6986 306.0870 -85750.0481 -85750.3903 309.6392 -2.0510 -2.0510 55000000.0000 -2.7507 -2.7507 PRESSURE: 434000 1.49656 -0.841711 0.094015 -0.841711 -6.89623 0.145272 0.094015 0.145272 0.366331 GPRESSURE: 434000 1.49656 -0.841711 0.094015 -0.841711 -6.89623 0.145272 0.094015 0.145272 0.366331 PRESSAVG: 434000 -0.251186 -0.0952392 -0.196359 -0.0952392 -6.21296 -0.0858412 -0.196359 -0.0858412 -0.00370349 GPRESSAVG: 434000 -0.251186 -0.0952392 -0.196359 -0.0952392 -6.21296 -0.0858412 -0.196359 -0.0858412 -0.00370349 ENERGY: 434000 2424.5518 745.8529 0.0000 0.0000 -56593.2372 -34030.0002 0.0000 0.0000 1711.0542 -85741.7785 314.3635 -85738.2973 -85724.4268 308.8594 -1.6778 -1.6778 55000000.0000 -2.1559 -2.1559 PRESSURE: 435000 -0.181612 -0.203955 -0.0620557 -0.203955 -6.96753 0.199549 -0.0620557 0.199549 0.457761 GPRESSURE: 435000 -0.181612 -0.203955 -0.0620557 -0.203955 -6.96753 0.199549 -0.0620557 0.199549 0.457761 PRESSAVG: 435000 -0.391238 -0.0949679 -0.161372 -0.0949679 -6.18391 -0.042961 -0.161372 -0.042961 0.0910455 GPRESSAVG: 435000 -0.391238 -0.0949679 -0.161372 -0.0949679 -6.18391 -0.042961 -0.161372 -0.042961 0.0910455 ENERGY: 435000 2534.7094 748.9849 0.0000 0.0000 -56623.2175 -34132.8863 0.0000 0.0000 1657.9853 -85814.4243 304.6134 -85802.6522 -85819.5778 309.6560 -2.2305 -2.2305 55000000.0000 -2.1614 -2.1614 PRESSURE: 436000 -0.637499 -0.94664 -1.19311 -0.94664 -5.94373 -0.22024 -1.19311 -0.22024 -0.394125 GPRESSURE: 436000 -0.637499 -0.94664 -1.19311 -0.94664 -5.94373 -0.22024 -1.19311 -0.22024 -0.394125 PRESSAVG: 436000 -0.197284 0.202374 0.359566 0.202374 -5.99881 0.412075 0.359566 0.412075 0.354326 GPRESSAVG: 436000 -0.197284 0.202374 0.359566 0.202374 -5.99881 0.412075 0.359566 0.412075 0.354326 ENERGY: 436000 2480.7459 754.3313 0.0000 0.0000 -56655.9158 -34038.0212 0.0000 0.0000 1738.4186 -85720.4413 319.3910 -85712.5896 -85716.3005 310.4448 -2.3251 -2.3251 55000000.0000 -1.9473 -1.9473 PRESSURE: 437000 0.617713 -0.591121 -0.19481 -0.591121 -5.02313 1.42341 -0.19481 1.42341 1.67518 GPRESSURE: 437000 0.617713 -0.591121 -0.19481 -0.591121 -5.02313 1.42341 -0.19481 1.42341 1.67518 PRESSAVG: 437000 -0.447874 0.213712 0.181367 0.213712 -6.40085 0.00422071 0.181367 0.00422071 -0.0634049 GPRESSAVG: 437000 -0.447874 0.213712 0.181367 0.213712 -6.40085 0.00422071 0.181367 0.00422071 -0.0634049 ENERGY: 437000 2563.5017 729.3882 0.0000 0.0000 -56717.5904 -33985.4538 0.0000 0.0000 1773.1729 -85636.9814 325.7763 -85634.3653 -85618.5195 310.2402 -0.9101 -0.9101 55000000.0000 -2.3040 -2.3040 PRESSURE: 438000 -0.777858 -0.209631 -0.376104 -0.209631 -6.80098 -0.0404335 -0.376104 -0.0404335 -0.38127 GPRESSURE: 438000 -0.777858 -0.209631 -0.376104 -0.209631 -6.80098 -0.0404335 -0.376104 -0.0404335 -0.38127 PRESSAVG: 438000 -0.0881692 0.0881457 -0.22623 0.0881457 -5.88408 0.187705 -0.22623 0.187705 0.316495 GPRESSAVG: 438000 -0.0881692 0.0881457 -0.22623 0.0881457 -5.88408 0.187705 -0.22623 0.187705 0.316495 ENERGY: 438000 2437.1111 729.6189 0.0000 0.0000 -56571.3741 -34049.7245 0.0000 0.0000 1752.4609 -85701.9076 321.9710 -85693.2941 -85701.1591 310.6314 -2.6534 -2.6534 55000000.0000 -1.8853 -1.8853 PRESSURE: 439000 -0.183661 -0.187492 0.888682 -0.187492 -6.37036 -0.0374994 0.888682 -0.0374994 0.0144874 GPRESSURE: 439000 -0.183661 -0.187492 0.888682 -0.187492 -6.37036 -0.0374994 0.888682 -0.0374994 0.0144874 PRESSAVG: 439000 -0.548082 0.0956574 0.0144901 0.0956574 -6.46428 0.141789 0.0144901 0.141789 -0.0243148 GPRESSAVG: 439000 -0.548082 0.0956574 0.0144901 0.0956574 -6.46428 0.141789 0.0144901 0.141789 -0.0243148 ENERGY: 439000 2480.9507 753.2557 0.0000 0.0000 -56640.2141 -34123.1493 0.0000 0.0000 1682.2441 -85846.9129 309.0704 -85838.9890 -85840.6681 310.4123 -2.1798 -2.1798 55000000.0000 -2.3456 -2.3456 PRESSURE: 440000 -0.446961 0.000983521 -0.912293 0.000983521 -5.46876 0.249909 -0.912293 0.249909 -0.1135 GPRESSURE: 440000 -0.446961 0.000983521 -0.912293 0.000983521 -5.46876 0.249909 -0.912293 0.249909 -0.1135 PRESSAVG: 440000 -0.0150528 0.131377 -0.187195 0.131377 -6.23661 0.000783132 -0.187195 0.000783132 -0.228599 GPRESSAVG: 440000 -0.0150528 0.131377 -0.187195 0.131377 -6.23661 0.000783132 -0.187195 0.000783132 -0.228599 TIMING: 440000 CPU: 5184.58, 0.011846/step Wall: 5245.22, 0.0119487/step, 164.497 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 2450.0230 743.3674 0.0000 0.0000 -56641.9299 -34080.2335 0.0000 0.0000 1678.8909 -85849.8821 308.4543 -85847.0830 -85825.3381 309.8538 -2.0097 -2.0097 55000000.0000 -2.1601 -2.1601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 441000 -2.69106 0.548064 0.0800157 0.548064 -7.17891 -0.165702 0.0800157 -0.165702 -0.541985 GPRESSURE: 441000 -2.69106 0.548064 0.0800157 0.548064 -7.17891 -0.165702 0.0800157 -0.165702 -0.541985 PRESSAVG: 441000 -0.381239 0.197374 0.0303738 0.197374 -6.33241 0.0266791 0.0303738 0.0266791 0.194248 GPRESSAVG: 441000 -0.381239 0.197374 0.0303738 0.197374 -6.33241 0.0266791 0.0303738 0.0266791 0.194248 ENERGY: 441000 2507.9533 767.8773 0.0000 0.0000 -56637.2898 -34109.3602 0.0000 0.0000 1705.1565 -85765.6630 313.2800 -85762.0279 -85748.5533 310.6540 -3.4707 -3.4707 55000000.0000 -2.1731 -2.1731 PRESSURE: 442000 0.046632 0.0642144 0.361017 0.0642144 -6.74629 0.55473 0.361017 0.55473 0.986565 GPRESSURE: 442000 0.046632 0.0642144 0.361017 0.0642144 -6.74629 0.55473 0.361017 0.55473 0.986565 PRESSAVG: 442000 -0.243111 0.0996472 0.250711 0.0996472 -6.29942 0.00362814 0.250711 0.00362814 0.111282 GPRESSAVG: 442000 -0.243111 0.0996472 0.250711 0.0996472 -6.29942 0.00362814 0.250711 0.00362814 0.111282 ENERGY: 442000 2522.0192 744.7087 0.0000 0.0000 -56708.7857 -34001.9832 0.0000 0.0000 1700.2544 -85743.7866 312.3793 -85737.0634 -85733.3669 310.3815 -1.9044 -1.9044 55000000.0000 -2.1437 -2.1437 PRESSURE: 443000 1.04776 -0.293723 -0.384977 -0.293723 -5.59595 0.701204 -0.384977 0.701204 0.0635741 GPRESSURE: 443000 1.04776 -0.293723 -0.384977 -0.293723 -5.59595 0.701204 -0.384977 0.701204 0.0635741 PRESSAVG: 443000 -0.391717 0.362638 0.121588 0.362638 -6.39537 -0.00177882 0.121588 -0.00177882 0.0813865 GPRESSAVG: 443000 -0.391717 0.362638 0.121588 0.362638 -6.39537 -0.00177882 0.121588 -0.00177882 0.0813865 ENERGY: 443000 2483.5064 738.0062 0.0000 0.0000 -56562.5730 -34098.5148 0.0000 0.0000 1734.4152 -85705.1600 318.6555 -85703.1132 -85684.4214 310.4813 -1.4949 -1.4949 55000000.0000 -2.2352 -2.2352 PRESSURE: 444000 0.622068 0.311621 0.820394 0.311621 -7.6541 0.522249 0.820394 0.522249 -2.10697 GPRESSURE: 444000 0.622068 0.311621 0.820394 0.311621 -7.6541 0.522249 0.820394 0.522249 -2.10697 PRESSAVG: 444000 0.456395 0.413847 0.0138352 0.413847 -6.3421 0.100041 0.0138352 0.100041 0.333496 GPRESSAVG: 444000 0.456395 0.413847 0.0138352 0.413847 -6.3421 0.100041 0.0138352 0.100041 0.333496 ENERGY: 444000 2543.7899 758.9778 0.0000 0.0000 -56660.6782 -34064.2162 0.0000 0.0000 1709.5953 -85712.5315 314.0955 -85707.3038 -85700.9492 309.8883 -3.0463 -3.0463 55000000.0000 -1.8507 -1.8507 PRESSURE: 445000 -0.988446 0.345006 0.449457 0.345006 -7.0848 0.447471 0.449457 0.447471 0.801392 GPRESSURE: 445000 -0.988446 0.345006 0.449457 0.345006 -7.0848 0.447471 0.449457 0.447471 0.801392 PRESSAVG: 445000 -0.625582 0.0570086 0.16394 0.0570086 -6.43776 -0.296358 0.16394 -0.296358 -0.0977679 GPRESSAVG: 445000 -0.625582 0.0570086 0.16394 0.0570086 -6.43776 -0.296358 0.16394 -0.296358 -0.0977679 ENERGY: 445000 2480.2781 737.6077 0.0000 0.0000 -56606.3317 -34040.2393 0.0000 0.0000 1662.9672 -85765.7181 305.5287 -85758.6562 -85756.7737 310.5089 -2.4240 -2.4240 55000000.0000 -2.3870 -2.3870 PRESSURE: 446000 -1.40118 -0.291609 0.302962 -0.291609 -8.06529 0.0523646 0.302962 0.0523646 -0.0861874 GPRESSURE: 446000 -1.40118 -0.291609 0.302962 -0.291609 -8.06529 0.0523646 0.302962 0.0523646 -0.0861874 PRESSAVG: 446000 -0.614534 0.276206 -0.0762685 0.276206 -6.58064 -0.175063 -0.0762685 -0.175063 0.258999 GPRESSAVG: 446000 -0.614534 0.276206 -0.0762685 0.276206 -6.58064 -0.175063 -0.0762685 -0.175063 0.258999 ENERGY: 446000 2448.2300 758.5588 0.0000 0.0000 -56552.3762 -34101.8613 0.0000 0.0000 1684.1619 -85763.2868 309.4227 -85757.5066 -85750.0153 310.5169 -3.1842 -3.1842 55000000.0000 -2.3121 -2.3121 PRESSURE: 447000 -1.28822 -0.711318 0.00897976 -0.711318 -6.50593 -0.0478552 0.00897976 -0.0478552 -0.336902 GPRESSURE: 447000 -1.28822 -0.711318 0.00897976 -0.711318 -6.50593 -0.0478552 0.00897976 -0.0478552 -0.336902 PRESSAVG: 447000 -1.06279 0.165252 -0.203172 0.165252 -7.11451 0.0561364 -0.203172 0.0561364 -0.217384 GPRESSAVG: 447000 -1.06279 0.165252 -0.203172 0.165252 -7.11451 0.0561364 -0.203172 0.0561364 -0.217384 ENERGY: 447000 2493.2766 749.4127 0.0000 0.0000 -56590.5301 -34085.1491 0.0000 0.0000 1685.1398 -85747.8501 309.6024 -85741.6597 -85737.5140 309.8844 -2.7103 -2.7103 55000000.0000 -2.7982 -2.7982 PRESSURE: 448000 -0.513252 0.750544 -0.53677 0.750544 -7.1542 -0.421077 -0.53677 -0.421077 -0.768034 GPRESSURE: 448000 -0.513252 0.750544 -0.53677 0.750544 -7.1542 -0.421077 -0.53677 -0.421077 -0.768034 PRESSAVG: 448000 -1.42409 0.319341 -0.144249 0.319341 -6.92172 -0.171481 -0.144249 -0.171481 -0.530308 GPRESSAVG: 448000 -1.42409 0.319341 -0.144249 0.319341 -6.92172 -0.171481 -0.144249 -0.171481 -0.530308 ENERGY: 448000 2479.0672 741.2094 0.0000 0.0000 -56579.2858 -34120.2167 0.0000 0.0000 1648.3950 -85830.8308 302.8514 -85816.4116 -85843.5476 309.4945 -2.8118 -2.8118 55000000.0000 -2.9587 -2.9587 PRESSURE: 449000 -0.54999 0.618042 -0.10862 0.618042 -6.16914 0.543076 -0.10862 0.543076 0.895368 GPRESSURE: 449000 -0.54999 0.618042 -0.10862 0.618042 -6.16914 0.543076 -0.10862 0.543076 0.895368 PRESSAVG: 449000 -0.725432 0.381811 0.379419 0.381811 -6.78321 -0.136381 0.379419 -0.136381 -0.068259 GPRESSAVG: 449000 -0.725432 0.381811 0.379419 0.381811 -6.78321 -0.136381 0.379419 -0.136381 -0.068259 ENERGY: 449000 2529.1882 745.7649 0.0000 0.0000 -56645.3719 -34121.7820 0.0000 0.0000 1761.1079 -85731.0928 323.5596 -85728.6718 -85710.4290 310.4119 -1.9413 -1.9413 55000000.0000 -2.5256 -2.5256 PRESSURE: 450000 -1.7838 0.56255 -0.23872 0.56255 -5.43449 -0.265893 -0.23872 -0.265893 0.498325 GPRESSURE: 450000 -1.7838 0.56255 -0.23872 0.56255 -5.43449 -0.265893 -0.23872 -0.265893 0.498325 PRESSAVG: 450000 -0.384433 0.20707 0.0188868 0.20707 -6.37921 -0.212314 0.0188868 -0.212314 0.122115 GPRESSAVG: 450000 -0.384433 0.20707 0.0188868 0.20707 -6.37921 -0.212314 0.0188868 -0.212314 0.122115 TIMING: 450000 CPU: 5303.41, 0.0118836/step Wall: 5365.3, 0.0120085/step, 165.287 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 2483.2859 732.5742 0.0000 0.0000 -56673.0927 -34010.0362 0.0000 0.0000 1729.5764 -85737.6923 317.7665 -85727.2982 -85740.1955 310.0973 -2.2400 -2.2400 55000000.0000 -2.2138 -2.2138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING COORDINATES TO DCD FILE AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451000 0.0804277 0.0728215 0.420681 0.0728215 -5.9533 -0.503417 0.420681 -0.503417 1.33414 GPRESSURE: 451000 0.0804277 0.0728215 0.420681 0.0728215 -5.9533 -0.503417 0.420681 -0.503417 1.33414 PRESSAVG: 451000 -0.111101 -0.0117988 0.145441 -0.0117988 -6.04899 -0.0660671 0.145441 -0.0660671 0.288547 GPRESSAVG: 451000 -0.111101 -0.0117988 0.145441 -0.0117988 -6.04899 -0.0660671 0.145441 -0.0660671 0.288547 ENERGY: 451000 2526.8376 766.8155 0.0000 0.0000 -56657.2576 -34081.9926 0.0000 0.0000 1656.1348 -85789.4622 304.2734 -85774.1751 -85805.4779 310.2204 -1.5129 -1.5129 55000000.0000 -1.9572 -1.9572 PRESSURE: 452000 -0.513059 -0.340675 -0.548033 -0.340675 -6.82614 0.180615 -0.548033 0.180615 0.40397 GPRESSURE: 452000 -0.513059 -0.340675 -0.548033 -0.340675 -6.82614 0.180615 -0.548033 0.180615 0.40397 PRESSAVG: 452000 0.105082 -0.0858955 0.108844 -0.0858955 -6.38555 0.104267 0.108844 0.104267 0.3553 GPRESSAVG: 452000 0.105082 -0.0858955 0.108844 -0.0858955 -6.38555 0.104267 0.108844 0.104267 0.3553 ENERGY: 452000 2497.6645 733.7497 0.0000 0.0000 -56640.2684 -34042.7357 0.0000 0.0000 1643.8953 -85807.6947 302.0247 -85800.2921 -85798.4039 310.0475 -2.3117 -2.3117 55000000.0000 -1.9751 -1.9751 PRESSURE: 453000 0.341539 0.893632 0.850785 0.893632 -7.0052 -0.617834 0.850785 -0.617834 0.541847 GPRESSURE: 453000 0.341539 0.893632 0.850785 0.893632 -7.0052 -0.617834 0.850785 -0.617834 0.541847 PRESSAVG: 453000 -0.265872 0.330207 -0.164203 0.330207 -6.51663 -0.133811 -0.164203 -0.133811 -0.176464 GPRESSAVG: 453000 -0.265872 0.330207 -0.164203 0.330207 -6.51663 -0.133811 -0.164203 -0.133811 -0.176464 ENERGY: 453000 2444.6818 755.9742 0.0000 0.0000 -56598.0069 -34029.3369 0.0000 0.0000 1741.9306 -85684.7572 320.0363 -85682.0220 -85668.7460 309.5344 -2.0406 -2.0406 55000000.0000 -2.3197 -2.3197 PRESSURE: 454000 0.0594545 1.24379 0.0594018 1.24379 -5.83549 0.839867 0.0594018 0.839867 1.50156 GPRESSURE: 454000 0.0594545 1.24379 0.0594018 1.24379 -5.83549 0.839867 0.0594018 0.839867 1.50156 PRESSAVG: 454000 -0.685435 0.420518 0.195723 0.420518 -6.65626 -0.0648844 0.195723 -0.0648844 0.0912729 GPRESSAVG: 454000 -0.685435 0.420518 0.195723 0.420518 -6.65626 -0.0648844 0.195723 -0.0648844 0.0912729 ENERGY: 454000 2430.4332 729.0343 0.0000 0.0000 -56587.5477 -34049.0470 0.0000 0.0000 1704.6391 -85772.4882 313.1849 -85761.2146 -85775.9128 309.4183 -1.4248 -1.4248 55000000.0000 -2.4168 -2.4168 PRESSURE: 455000 -0.199743 0.134035 -0.39647 0.134035 -6.23682 0.682824 -0.39647 0.682824 -0.260265 GPRESSURE: 455000 -0.199743 0.134035 -0.39647 0.134035 -6.23682 0.682824 -0.39647 0.682824 -0.260265 PRESSAVG: 455000 -0.0622827 0.457536 0.00176026 0.457536 -6.44136 -0.065328 0.00176026 -0.065328 0.286692 GPRESSAVG: 455000 -0.0622827 0.457536 0.00176026 0.457536 -6.44136 -0.065328 0.00176026 -0.065328 0.286692 ENERGY: 455000 2508.0210 731.6909 0.0000 0.0000 -56599.8527 -34097.1812 0.0000 0.0000 1741.3852 -85715.9368 319.9361 -85715.0409 -85690.2426 310.3465 -2.2323 -2.2323 55000000.0000 -2.0723 -2.0723 PRESSURE: 456000 2.12523 -0.0753528 -0.705265 -0.0753528 -5.60101 -0.607599 -0.705265 -0.607599 1.28865 GPRESSURE: 456000 2.12523 -0.0753528 -0.705265 -0.0753528 -5.60101 -0.607599 -0.705265 -0.607599 1.28865 PRESSAVG: 456000 -0.0582162 0.171581 -0.0990104 0.171581 -6.39058 -0.0645852 -0.0990104 -0.0645852 0.23119 GPRESSAVG: 456000 -0.0582162 0.171581 -0.0990104 0.171581 -6.39058 -0.0645852 -0.0990104 -0.0645852 0.23119 ENERGY: 456000 2538.5549 715.3274 0.0000 0.0000 -56593.7811 -34171.3443 0.0000 0.0000 1735.2373 -85776.0057 318.8066 -85778.2674 -85740.8002 310.4572 -0.7290 -0.7290 55000000.0000 -2.0725 -2.0725 PRESSURE: 457000 1.06048 -0.127857 0.471335 -0.127857 -6.06828 -0.204713 0.471335 -0.204713 1.96545 GPRESSURE: 457000 1.06048 -0.127857 0.471335 -0.127857 -6.06828 -0.204713 0.471335 -0.204713 1.96545 PRESSAVG: 457000 0.910226 0.215663 -0.209771 0.215663 -6.26139 -0.0081249 -0.209771 -0.0081249 0.28798 GPRESSAVG: 457000 0.910226 0.215663 -0.209771 0.215663 -6.26139 -0.0081249 -0.209771 -0.0081249 0.28798 ENERGY: 457000 2505.7694 735.5919 0.0000 0.0000 -56661.9452 -34072.8473 0.0000 0.0000 1698.6841 -85794.7471 312.0908 -85776.2457 -85819.0742 310.4488 -1.0141 -1.0141 55000000.0000 -1.6877 -1.6877 PRESSURE: 458000 -1.12926 0.187638 -0.356579 0.187638 -6.92686 0.633089 -0.356579 0.633089 -1.01826 GPRESSURE: 458000 -1.12926 0.187638 -0.356579 0.187638 -6.92686 0.633089 -0.356579 0.633089 -1.01826 PRESSAVG: 458000 -0.161309 0.0332567 -0.408054 0.0332567 -6.6994 -0.134196 -0.408054 -0.134196 0.352117 GPRESSAVG: 458000 -0.161309 0.0332567 -0.408054 0.0332567 -6.6994 -0.134196 -0.408054 -0.134196 0.352117 ENERGY: 458000 2544.2872 767.1393 0.0000 0.0000 -56683.6166 -34132.5562 0.0000 0.0000 1674.1514 -85830.5948 307.5835 -85826.4301 -85811.9772 309.9207 -3.0248 -3.0248 55000000.0000 -2.1695 -2.1695 PRESSURE: 459000 0.318086 0.184969 0.666825 0.184969 -6.75013 0.254568 0.666825 0.254568 0.0692312 GPRESSURE: 459000 0.318086 0.184969 0.666825 0.184969 -6.75013 0.254568 0.666825 0.254568 0.0692312 PRESSAVG: 459000 -0.467548 0.148034 -0.302695 0.148034 -6.93679 0.0375539 -0.302695 0.0375539 0.155813 GPRESSAVG: 459000 -0.467548 0.148034 -0.302695 0.148034 -6.93679 0.0375539 -0.302695 0.0375539 0.155813 ENERGY: 459000 2497.9404 696.8083 0.0000 0.0000 -56652.2418 -34047.1344 0.0000 0.0000 1695.8272 -85808.8003 311.5659 -85796.0514 -85816.4869 309.4782 -2.1209 -2.1209 55000000.0000 -2.4162 -2.4162 PRESSURE: 460000 -0.12032 -0.630023 -0.208137 -0.630023 -5.81911 0.0927775 -0.208137 0.0927775 0.705722 GPRESSURE: 460000 -0.12032 -0.630023 -0.208137 -0.630023 -5.81911 0.0927775 -0.208137 0.0927775 0.705722 PRESSAVG: 460000 -0.335128 0.21579 -0.032118 0.21579 -7.10443 -0.23914 -0.032118 -0.23914 0.270636 GPRESSAVG: 460000 -0.335128 0.21579 -0.032118 0.21579 -7.10443 -0.23914 -0.032118 -0.23914 0.270636 TIMING: 460000 CPU: 5422.04, 0.0118631/step Wall: 5484.95, 0.0119645/step, 164.649 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 2470.7221 711.4932 0.0000 0.0000 -56693.4517 -33956.4784 0.0000 0.0000 1630.6782 -85837.0366 299.5964 -85832.5217 -85821.2894 309.3626 -1.7446 -1.7446 55000000.0000 -2.3896 -2.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING COORDINATES TO DCD FILE AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 461000 1.39445 -0.311983 -0.845293 -0.311983 -6.33418 0.326588 -0.845293 0.326588 0.439704 GPRESSURE: 461000 1.39445 -0.311983 -0.845293 -0.311983 -6.33418 0.326588 -0.845293 0.326588 0.439704 PRESSAVG: 461000 -0.0696348 0.217326 0.0307223 0.217326 -6.72395 0.196878 0.0307223 0.196878 0.281233 GPRESSAVG: 461000 -0.0696348 0.217326 0.0307223 0.217326 -6.72395 0.196878 0.0307223 0.196878 0.281233 ENERGY: 461000 2537.0030 743.8443 0.0000 0.0000 -56668.0086 -34132.1239 0.0000 0.0000 1683.5869 -85835.6983 309.3171 -85819.2842 -85853.4861 310.5940 -1.5000 -1.5000 55000000.0000 -2.1708 -2.1708 PRESSURE: 462000 1.90875 0.00260432 0.126074 0.00260432 -6.2536 1.42471 0.126074 1.42471 0.519405 GPRESSURE: 462000 1.90875 0.00260432 0.126074 0.00260432 -6.2536 1.42471 0.126074 1.42471 0.519405 PRESSAVG: 462000 0.284765 0.0202603 0.140127 0.0202603 -6.74553 0.380784 0.140127 0.380784 -0.110888 GPRESSAVG: 462000 0.284765 0.0202603 0.140127 0.0202603 -6.74553 0.380784 0.140127 0.380784 -0.110888 ENERGY: 462000 2529.4456 715.9750 0.0000 0.0000 -56576.7552 -34135.7439 0.0000 0.0000 1636.4649 -85830.6135 300.6596 -85820.7616 -85829.2678 310.1098 -1.2752 -1.2752 55000000.0000 -2.1906 -2.1906 PRESSURE: 463000 1.07326 -0.360628 -0.269288 -0.360628 -6.37554 0.309278 -0.269288 0.309278 0.651297 GPRESSURE: 463000 1.07326 -0.360628 -0.269288 -0.360628 -6.37554 0.309278 -0.269288 0.309278 0.651297 PRESSAVG: 463000 1.1407 -0.0159027 -0.0742502 -0.0159027 -6.43583 0.387501 -0.0742502 0.387501 0.105128 GPRESSAVG: 463000 1.1407 -0.0159027 -0.0742502 -0.0159027 -6.43583 0.387501 -0.0742502 0.387501 0.105128 ENERGY: 463000 2487.6456 735.0668 0.0000 0.0000 -56679.0555 -34030.2943 0.0000 0.0000 1723.9571 -85762.6804 316.7341 -85759.9059 -85743.3593 309.9336 -1.5503 -1.5503 55000000.0000 -1.7300 -1.7300 PRESSURE: 464000 -0.703613 0.219032 0.447885 0.219032 -6.11573 0.415638 0.447885 0.415638 0.396475 GPRESSURE: 464000 -0.703613 0.219032 0.447885 0.219032 -6.11573 0.415638 0.447885 0.415638 0.396475 PRESSAVG: 464000 0.166124 -0.0600002 -0.017067 -0.0600002 -6.66525 0.156668 -0.017067 0.156668 -0.0678762 GPRESSAVG: 464000 0.166124 -0.0600002 -0.017067 -0.0600002 -6.66525 0.156668 -0.017067 0.156668 -0.0678762 ENERGY: 464000 2514.6942 727.3190 0.0000 0.0000 -56593.8186 -34020.3059 0.0000 0.0000 1660.5626 -85711.5487 305.0869 -85703.9938 -85706.2882 309.5873 -2.1410 -2.1410 55000000.0000 -2.1890 -2.1890 PRESSURE: 465000 0.153586 0.82414 0.821297 0.82414 -8.08128 0.834207 0.821297 0.834207 -1.34396 GPRESSURE: 465000 0.153586 0.82414 0.821297 0.82414 -8.08128 0.834207 0.821297 0.834207 -1.34396 PRESSAVG: 465000 -0.199525 0.150607 -0.0096349 0.150607 -7.02335 0.318037 -0.0096349 0.318037 -0.308437 GPRESSAVG: 465000 -0.199525 0.150607 -0.0096349 0.150607 -7.02335 0.318037 -0.0096349 0.318037 -0.308437 ENERGY: 465000 2551.0412 732.4085 0.0000 0.0000 -56657.7193 -34073.5998 0.0000 0.0000 1713.4612 -85734.4082 314.8057 -85732.6011 -85709.8449 309.7155 -3.0906 -3.0906 55000000.0000 -2.5104 -2.5104 PRESSURE: 466000 0.68864 0.00168207 -0.114728 0.00168207 -6.82708 1.12399 -0.114728 1.12399 0.863935 GPRESSURE: 466000 0.68864 0.00168207 -0.114728 0.00168207 -6.82708 1.12399 -0.114728 1.12399 0.863935 PRESSAVG: 466000 0.0932431 -0.176893 0.028641 -0.176893 -6.64618 0.0272442 0.028641 0.0272442 0.199036 GPRESSAVG: 466000 0.0932431 -0.176893 0.028641 -0.176893 -6.64618 0.0272442 0.028641 0.0272442 0.199036 ENERGY: 466000 2518.0869 747.7788 0.0000 0.0000 -56663.7112 -33978.4737 0.0000 0.0000 1727.4630 -85648.8562 317.3782 -85642.9335 -85640.0201 309.9129 -1.7582 -1.7582 55000000.0000 -2.1180 -2.1180 PRESSURE: 467000 1.33115 -0.0699876 -0.164226 -0.0699876 -5.80091 -0.257759 -0.164226 -0.257759 0.130454 GPRESSURE: 467000 1.33115 -0.0699876 -0.164226 -0.0699876 -5.80091 -0.257759 -0.164226 -0.257759 0.130454 PRESSAVG: 467000 0.347461 -0.137673 -0.0674453 -0.137673 -6.39447 0.183348 -0.0674453 0.183348 0.259074 GPRESSAVG: 467000 0.347461 -0.137673 -0.0674453 -0.137673 -6.39447 0.183348 -0.0674453 0.183348 0.259074 ENERGY: 467000 2559.5141 744.1195 0.0000 0.0000 -56617.4942 -34144.3704 0.0000 0.0000 1670.8027 -85787.4284 306.9683 -85785.4135 -85766.3979 310.4702 -1.4464 -1.4464 55000000.0000 -1.9293 -1.9293 PRESSURE: 468000 -1.12478 -1.34534 -0.092703 -1.34534 -6.36706 -0.103502 -0.092703 -0.103502 0.216551 GPRESSURE: 468000 -1.12478 -1.34534 -0.092703 -1.34534 -6.36706 -0.103502 -0.092703 -0.103502 0.216551 PRESSAVG: 468000 -0.239912 -0.256811 -0.0625175 -0.256811 -6.47729 0.0268337 -0.0625175 0.0268337 -0.0417093 GPRESSAVG: 468000 -0.239912 -0.256811 -0.0625175 -0.256811 -6.47729 0.0268337 -0.0625175 0.0268337 -0.0417093 ENERGY: 468000 2470.0713 758.6666 0.0000 0.0000 -56644.5542 -34041.9031 0.0000 0.0000 1655.5834 -85802.1361 304.1721 -85796.9879 -85787.7593 310.2207 -2.4251 -2.4251 55000000.0000 -2.2530 -2.2530 PRESSURE: 469000 0.379807 -0.0399754 -0.549169 -0.0399754 -6.59425 0.0386559 -0.549169 0.0386559 0.877483 GPRESSURE: 469000 0.379807 -0.0399754 -0.549169 -0.0399754 -6.59425 0.0386559 -0.549169 0.0386559 0.877483 PRESSAVG: 469000 -0.496686 -0.328388 -0.255038 -0.328388 -6.93508 -0.0462912 -0.255038 -0.0462912 0.0124527 GPRESSAVG: 469000 -0.496686 -0.328388 -0.255038 -0.328388 -6.93508 -0.0462912 -0.255038 -0.0462912 0.0124527 ENERGY: 469000 2567.6328 711.6750 0.0000 0.0000 -56626.4718 -34069.2295 0.0000 0.0000 1712.4960 -85703.8976 314.6284 -85696.1999 -85699.5966 310.6903 -1.7790 -1.7790 55000000.0000 -2.4731 -2.4731 PRESSURE: 470000 0.852816 1.143 0.574903 1.143 -8.04949 1.02426 0.574903 1.02426 -0.54667 GPRESSURE: 470000 0.852816 1.143 0.574903 1.143 -8.04949 1.02426 0.574903 1.02426 -0.54667 PRESSAVG: 470000 -0.53417 0.292827 -0.165694 0.292827 -7.03105 -0.103384 -0.165694 -0.103384 0.0689054 GPRESSAVG: 470000 -0.53417 0.292827 -0.165694 0.292827 -7.03105 -0.103384 -0.165694 -0.103384 0.0689054 TIMING: 470000 CPU: 5541.05, 0.0119001/step Wall: 5605.29, 0.0120344/step, 165.576 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 2544.9578 730.0706 0.0000 0.0000 -56596.5236 -34155.2465 0.0000 0.0000 1733.7848 -85742.9568 318.5397 -85745.0792 -85708.4515 309.8692 -2.5811 -2.5811 55000000.0000 -2.4988 -2.4988 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE AT STEP 470000 WRITING COORDINATES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 471000 0.177639 -1.10423 -0.328753 -1.10423 -6.70618 -0.016165 -0.328753 -0.016165 0.696908 GPRESSURE: 471000 0.177639 -1.10423 -0.328753 -1.10423 -6.70618 -0.016165 -0.328753 -0.016165 0.696908 PRESSAVG: 471000 -0.453603 -0.0960919 -0.213007 -0.0960919 -6.72543 0.0303581 -0.213007 0.0303581 -0.169141 GPRESSAVG: 471000 -0.453603 -0.0960919 -0.213007 -0.0960919 -6.72543 0.0303581 -0.213007 0.0303581 -0.169141 ENERGY: 471000 2499.5763 748.3101 0.0000 0.0000 -56706.2337 -34049.2812 0.0000 0.0000 1638.2008 -85869.4278 300.9785 -85862.5611 -85858.3223 309.7721 -1.9439 -1.9439 55000000.0000 -2.4494 -2.4494 PRESSURE: 472000 -1.17281 -0.354494 -0.441402 -0.354494 -7.97053 -1.61821 -0.441402 -1.61821 0.350282 GPRESSURE: 472000 -1.17281 -0.354494 -0.441402 -0.354494 -7.97053 -1.61821 -0.441402 -1.61821 0.350282 PRESSAVG: 472000 -0.208676 -0.328978 -0.0785104 -0.328978 -6.95338 -0.267951 -0.0785104 -0.267951 -0.33583 GPRESSAVG: 472000 -0.208676 -0.328978 -0.0785104 -0.328978 -6.95338 -0.267951 -0.0785104 -0.267951 -0.33583 ENERGY: 472000 2545.3611 777.1387 0.0000 0.0000 -56620.8670 -34127.2486 0.0000 0.0000 1673.1935 -85752.4223 307.4075 -85750.6324 -85729.1283 310.2906 -2.9310 -2.9310 55000000.0000 -2.4993 -2.4993 PRESSURE: 473000 -0.941408 -0.542314 1.20703 -0.542314 -6.46012 -0.496625 1.20703 -0.496625 0.0744341 GPRESSURE: 473000 -0.941408 -0.542314 1.20703 -0.542314 -6.46012 -0.496625 1.20703 -0.496625 0.0744341 PRESSAVG: 473000 -0.116315 -0.120597 0.0162097 -0.120597 -6.11293 -0.251152 0.0162097 -0.251152 0.0983632 GPRESSAVG: 473000 -0.116315 -0.120597 0.0162097 -0.120597 -6.11293 -0.251152 0.0162097 -0.251152 0.0983632 ENERGY: 473000 2501.8101 798.6702 0.0000 0.0000 -56620.0846 -34132.4080 0.0000 0.0000 1736.9116 -85715.1007 319.1142 -85708.4430 -85707.8277 310.2385 -2.4424 -2.4424 55000000.0000 -2.0436 -2.0436 PRESSURE: 474000 -0.679708 -1.16418 -0.120092 -1.16418 -6.85789 -1.37301 -0.120092 -1.37301 -0.457301 GPRESSURE: 474000 -0.679708 -1.16418 -0.120092 -1.16418 -6.85789 -1.37301 -0.120092 -1.37301 -0.457301 PRESSAVG: 474000 -0.129492 -0.375457 -0.297717 -0.375457 -6.37919 -0.312858 -0.297717 -0.312858 0.0411798 GPRESSAVG: 474000 -0.129492 -0.375457 -0.297717 -0.375457 -6.37919 -0.312858 -0.297717 -0.312858 0.0411798 ENERGY: 474000 2494.9924 735.9188 0.0000 0.0000 -56651.5727 -34075.1885 0.0000 0.0000 1747.8869 -85747.9630 321.1306 -85740.8177 -85740.9292 310.0432 -2.6650 -2.6650 55000000.0000 -2.1558 -2.1558 PRESSURE: 475000 -0.285792 -0.584358 -0.562514 -0.584358 -6.62375 0.332975 -0.562514 0.332975 -0.336063 GPRESSURE: 475000 -0.285792 -0.584358 -0.562514 -0.584358 -6.62375 0.332975 -0.562514 0.332975 -0.336063 PRESSAVG: 475000 -0.37478 -0.548551 0.058529 -0.548551 -6.42263 -0.184765 0.058529 -0.184765 0.166542 GPRESSAVG: 475000 -0.37478 -0.548551 0.058529 -0.548551 -6.42263 -0.184765 0.058529 -0.184765 0.166542 ENERGY: 475000 2431.2505 752.4392 0.0000 0.0000 -56556.7014 -34104.4600 0.0000 0.0000 1703.5494 -85773.9223 312.9847 -85764.3981 -85774.0446 309.6367 -2.4152 -2.4152 55000000.0000 -2.2103 -2.2103 PRESSURE: 476000 -0.345215 0.268162 0.433152 0.268162 -5.84153 1.1181 0.433152 1.1181 0.512363 GPRESSURE: 476000 -0.345215 0.268162 0.433152 0.268162 -5.84153 1.1181 0.433152 1.1181 0.512363 PRESSAVG: 476000 -0.46253 -0.315705 0.135835 -0.315705 -6.57081 0.0283299 0.135835 0.0283299 0.104253 GPRESSAVG: 476000 -0.46253 -0.315705 0.135835 -0.315705 -6.57081 0.0283299 0.135835 0.0283299 0.104253 ENERGY: 476000 2457.5241 737.8113 0.0000 0.0000 -56653.5241 -34031.0838 0.0000 0.0000 1753.6025 -85735.6699 322.1807 -85731.5964 -85719.7383 309.7683 -1.8915 -1.8915 55000000.0000 -2.3097 -2.3097 PRESSURE: 477000 -0.53202 -0.403115 -0.0985443 -0.403115 -6.67909 0.405924 -0.0985443 0.405924 -0.706237 GPRESSURE: 477000 -0.53202 -0.403115 -0.0985443 -0.403115 -6.67909 0.405924 -0.0985443 0.405924 -0.706237 PRESSAVG: 477000 -0.364342 0.082921 -0.288623 0.082921 -6.13274 0.112424 -0.288623 0.112424 0.226758 GPRESSAVG: 477000 -0.364342 0.082921 -0.288623 0.082921 -6.13274 0.112424 -0.288623 0.112424 0.226758 ENERGY: 477000 2442.4365 740.1366 0.0000 0.0000 -56624.2342 -34067.2306 0.0000 0.0000 1717.4934 -85791.3982 315.5466 -85787.7710 -85772.8730 310.0083 -2.6391 -2.6391 55000000.0000 -2.0901 -2.0901 PRESSURE: 478000 -1.08259 0.204955 -0.0846445 0.204955 -6.44394 -0.128324 -0.0846445 -0.128324 -0.304845 GPRESSURE: 478000 -1.08259 0.204955 -0.0846445 0.204955 -6.44394 -0.128324 -0.0846445 -0.128324 -0.304845 PRESSAVG: 478000 -0.463916 -0.277092 -0.0656428 -0.277092 -6.6506 0.262675 -0.0656428 0.262675 -0.148173 GPRESSAVG: 478000 -0.463916 -0.277092 -0.0656428 -0.277092 -6.6506 0.262675 -0.0656428 0.262675 -0.148173 ENERGY: 478000 2496.1093 742.6012 0.0000 0.0000 -56581.4367 -34189.3497 0.0000 0.0000 1708.5142 -85823.5617 313.8968 -85816.4327 -85815.1965 309.2022 -2.6105 -2.6105 55000000.0000 -2.4209 -2.4209 PRESSURE: 479000 -0.872268 -0.361016 0.859233 -0.361016 -5.25542 -0.471151 0.859233 -0.471151 1.24913 GPRESSURE: 479000 -0.872268 -0.361016 0.859233 -0.361016 -5.25542 -0.471151 0.859233 -0.471151 1.24913 PRESSAVG: 479000 0.204236 0.0956537 0.0222968 0.0956537 -6.38242 -0.168937 0.0222968 -0.168937 0.24528 GPRESSAVG: 479000 0.204236 0.0956537 0.0222968 0.0956537 -6.38242 -0.168937 0.0222968 -0.168937 0.24528 ENERGY: 479000 2452.6633 733.1201 0.0000 0.0000 -56663.3985 -33982.9843 0.0000 0.0000 1726.7196 -85733.8799 317.2416 -85728.6715 -85721.0076 310.3136 -1.6262 -1.6262 55000000.0000 -1.9776 -1.9776 PRESSURE: 480000 -1.5536 0.78714 -0.138301 0.78714 -6.29901 -0.0801202 -0.138301 -0.0801202 -1.22598 GPRESSURE: 480000 -1.5536 0.78714 -0.138301 0.78714 -6.29901 -0.0801202 -0.138301 -0.0801202 -1.22598 PRESSAVG: 480000 -0.355105 -0.275545 0.064304 -0.275545 -6.07779 -0.115744 0.064304 -0.115744 0.523435 GPRESSAVG: 480000 -0.355105 -0.275545 0.064304 -0.275545 -6.07779 -0.115744 0.064304 -0.115744 0.523435 TIMING: 480000 CPU: 5659.96, 0.0118913/step Wall: 5725.15, 0.0119852/step, 164.866 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 2524.2942 745.2628 0.0000 0.0000 -56611.0368 -34113.1482 0.0000 0.0000 1724.2118 -85730.4163 316.7809 -85723.1030 -85727.3578 310.5094 -3.0262 -3.0262 55000000.0000 -1.9698 -1.9698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE AT STEP 480000 WRITING COORDINATES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 481000 -1.18897 -0.0838552 0.620243 -0.0838552 -6.11459 -0.659134 0.620243 -0.659134 0.275577 GPRESSURE: 481000 -1.18897 -0.0838552 0.620243 -0.0838552 -6.11459 -0.659134 0.620243 -0.659134 0.275577 PRESSAVG: 481000 -0.835317 -0.245742 0.285968 -0.245742 -6.81031 -0.054692 0.285968 -0.054692 -0.0714065 GPRESSAVG: 481000 -0.835317 -0.245742 0.285968 -0.245742 -6.81031 -0.054692 0.285968 -0.054692 -0.0714065 ENERGY: 481000 2480.5744 751.5067 0.0000 0.0000 -56657.5861 -34129.1558 0.0000 0.0000 1655.4171 -85899.2438 304.1416 -85894.7400 -85882.3121 309.7706 -2.3427 -2.3427 55000000.0000 -2.5723 -2.5723 PRESSURE: 482000 0.843454 -0.488202 -0.898142 -0.488202 -5.97175 -0.558897 -0.898142 -0.558897 1.70176 GPRESSURE: 482000 0.843454 -0.488202 -0.898142 -0.488202 -5.97175 -0.558897 -0.898142 -0.558897 1.70176 PRESSAVG: 482000 -0.706257 -0.228839 -0.0022572 -0.228839 -6.56979 -0.130144 -0.0022572 -0.130144 0.104307 GPRESSAVG: 482000 -0.706257 -0.228839 -0.0022572 -0.228839 -6.56979 -0.130144 -0.0022572 -0.130144 0.104307 ENERGY: 482000 2480.2920 727.2552 0.0000 0.0000 -56864.0400 -33958.1496 0.0000 0.0000 1685.6426 -85928.9998 309.6948 -85927.3882 -85906.9556 309.9169 -1.1422 -1.1422 55000000.0000 -2.3906 -2.3906 PRESSURE: 483000 0.742416 -1.83072 -0.142773 -1.83072 -4.78363 0.438511 -0.142773 0.438511 1.53369 GPRESSURE: 483000 0.742416 -1.83072 -0.142773 -1.83072 -4.78363 0.438511 -0.142773 0.438511 1.53369 PRESSAVG: 483000 -0.769294 -0.47471 -0.150641 -0.47471 -6.6211 0.1336 -0.150641 0.1336 -0.0640527 GPRESSAVG: 483000 -0.769294 -0.47471 -0.150641 -0.47471 -6.6211 0.1336 -0.150641 0.1336 -0.0640527 ENERGY: 483000 2437.7740 727.1482 0.0000 0.0000 -56871.5151 -33978.2057 0.0000 0.0000 1698.6162 -85986.1825 312.0783 -85977.4450 -85981.9128 310.7580 -0.8358 -0.8358 55000000.0000 -2.4848 -2.4848 PRESSURE: 484000 -1.18128 0.395691 -0.575366 0.395691 -6.57796 -0.518614 -0.575366 -0.518614 -0.418069 GPRESSURE: 484000 -1.18128 0.395691 -0.575366 0.395691 -6.57796 -0.518614 -0.575366 -0.518614 -0.418069 PRESSAVG: 484000 -0.467612 -0.553303 -0.420556 -0.553303 -6.30733 0.157409 -0.420556 0.157409 0.212421 GPRESSAVG: 484000 -0.467612 -0.553303 -0.420556 -0.553303 -6.30733 0.157409 -0.420556 0.157409 0.212421 ENERGY: 484000 2442.6701 731.0707 0.0000 0.0000 -56761.5410 -34088.6269 0.0000 0.0000 1651.3138 -86025.1133 303.3877 -86020.0673 -86007.6349 309.8753 -2.7258 -2.7258 55000000.0000 -2.1875 -2.1875 PRESSURE: 485000 1.09531 -0.545959 0.27764 -0.545959 -5.76066 -0.135783 0.27764 -0.135783 -0.181301 GPRESSURE: 485000 1.09531 -0.545959 0.27764 -0.545959 -5.76066 -0.135783 0.27764 -0.135783 -0.181301 PRESSAVG: 485000 0.275982 -0.381395 -0.340201 -0.381395 -5.87239 0.0866409 -0.340201 0.0866409 0.150683 GPRESSAVG: 485000 0.275982 -0.381395 -0.340201 -0.381395 -5.87239 0.0866409 -0.340201 0.0866409 0.150683 ENERGY: 485000 2531.6742 755.7674 0.0000 0.0000 -56871.3821 -34090.9480 0.0000 0.0000 1716.0457 -85958.8428 315.2806 -85950.2969 -85954.8633 309.7799 -1.6155 -1.6155 55000000.0000 -1.8152 -1.8152 PRESSURE: 486000 -1.57638 -0.318128 -1.2122 -0.318128 -6.02208 0.0319003 -1.2122 0.0319003 -0.141839 GPRESSURE: 486000 -1.57638 -0.318128 -1.2122 -0.318128 -6.02208 0.0319003 -1.2122 0.0319003 -0.141839 PRESSAVG: 486000 0.252838 -0.274374 -0.0424654 -0.274374 -6.23562 0.0900463 -0.0424654 0.0900463 -0.0997715 GPRESSAVG: 486000 0.252838 -0.274374 -0.0424654 -0.274374 -6.23562 0.0900463 -0.0424654 0.0900463 -0.0997715 ENERGY: 486000 2443.0969 752.6892 0.0000 0.0000 -56761.4417 -34083.2404 0.0000 0.0000 1699.1307 -85949.7653 312.1729 -85943.5388 -85938.1447 310.2367 -2.5801 -2.5801 55000000.0000 -2.0275 -2.0275 PRESSURE: 487000 -0.135637 -0.73955 -0.566804 -0.73955 -6.25896 -0.388909 -0.566804 -0.388909 -0.186081 GPRESSURE: 487000 -0.135637 -0.73955 -0.566804 -0.73955 -6.25896 -0.388909 -0.566804 -0.388909 -0.186081 PRESSAVG: 487000 0.478158 -0.322963 -0.111761 -0.322963 -6.29723 0.0707074 -0.111761 0.0707074 -0.112617 GPRESSAVG: 487000 0.478158 -0.322963 -0.111761 -0.322963 -6.29723 0.0707074 -0.111761 0.0707074 -0.112617 ENERGY: 487000 2421.5056 731.2828 0.0000 0.0000 -56752.9292 -34089.6707 0.0000 0.0000 1717.1026 -85972.7089 315.4747 -85966.8754 -85960.2974 310.1544 -2.1936 -2.1936 55000000.0000 -1.9772 -1.9772 PRESSURE: 488000 0.0616856 0.127925 0.405443 0.127925 -6.21949 0.208626 0.405443 0.208626 -0.163746 GPRESSURE: 488000 0.0616856 0.127925 0.405443 0.127925 -6.21949 0.208626 0.405443 0.208626 -0.163746 PRESSAVG: 488000 -0.330455 -0.101931 -0.27068 -0.101931 -6.40377 -0.198269 -0.27068 -0.198269 -0.0624694 GPRESSAVG: 488000 -0.330455 -0.101931 -0.27068 -0.101931 -6.40377 -0.198269 -0.27068 -0.198269 -0.0624694 ENERGY: 488000 2470.5765 759.1807 0.0000 0.0000 -56883.8199 -34014.7524 0.0000 0.0000 1665.0992 -86003.7159 305.9204 -85993.0749 -86004.7837 310.9588 -2.1072 -2.1072 55000000.0000 -2.2656 -2.2656 PRESSURE: 489000 -1.66768 -0.63471 -0.329216 -0.63471 -7.97301 0.118589 -0.329216 0.118589 -0.817715 GPRESSURE: 489000 -1.66768 -0.63471 -0.329216 -0.63471 -7.97301 0.118589 -0.329216 0.118589 -0.817715 PRESSAVG: 489000 -0.879888 0.184702 -0.386719 0.184702 -6.90184 0.33043 -0.386719 0.33043 0.113785 GPRESSAVG: 489000 -0.879888 0.184702 -0.386719 0.184702 -6.90184 0.33043 -0.386719 0.33043 0.113785 ENERGY: 489000 2424.8550 732.9941 0.0000 0.0000 -56707.4563 -34139.8298 0.0000 0.0000 1692.2464 -85997.1906 310.9080 -85986.0956 -86000.4109 310.0610 -3.4861 -3.4861 55000000.0000 -2.5560 -2.5560 PRESSURE: 490000 0.504469 0.145941 -0.698484 0.145941 -5.6917 -0.538341 -0.698484 -0.538341 1.07199 GPRESSURE: 490000 0.504469 0.145941 -0.698484 0.145941 -5.6917 -0.538341 -0.698484 -0.538341 1.07199 PRESSAVG: 490000 -1.00558 0.261364 -0.305967 0.261364 -6.95923 0.0340436 -0.305967 0.0340436 -0.0337148 GPRESSAVG: 490000 -1.00558 0.261364 -0.305967 0.261364 -6.95923 0.0340436 -0.305967 0.0340436 -0.0337148 TIMING: 490000 CPU: 5779.19, 0.0119231/step Wall: 5845.74, 0.012059/step, 165.848 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 2462.0457 725.3088 0.0000 0.0000 -56813.4146 -34120.5109 0.0000 0.0000 1645.4695 -86101.1015 302.3139 -86092.6990 -86095.3584 309.6176 -1.3717 -1.3717 55000000.0000 -2.6662 -2.6662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491000 0.138142 -0.240436 0.261915 -0.240436 -5.33951 0.0309152 0.261915 0.0309152 0.360698 GPRESSURE: 491000 0.138142 -0.240436 0.261915 -0.240436 -5.33951 0.0309152 0.261915 0.0309152 0.360698 PRESSAVG: 491000 -0.234534 -0.0312573 -0.173751 -0.0312573 -6.29818 0.102579 -0.173751 0.102579 0.449875 GPRESSAVG: 491000 -0.234534 -0.0312573 -0.173751 -0.0312573 -6.29818 0.102579 -0.173751 0.102579 0.449875 ENERGY: 491000 2434.2205 757.7332 0.0000 0.0000 -56917.4901 -33951.9999 0.0000 0.0000 1655.4286 -86022.1076 304.1437 -86012.4346 -86019.6540 308.9907 -1.6136 -1.6136 55000000.0000 -2.0276 -2.0276 PRESSURE: 492000 -1.93339 0.340645 0.927905 0.340645 -6.29603 -0.878106 0.927905 -0.878106 -0.693158 GPRESSURE: 492000 -1.93339 0.340645 0.927905 0.340645 -6.29603 -0.878106 0.927905 -0.878106 -0.693158 PRESSAVG: 492000 -0.349658 -0.00105534 0.0562094 -0.00105534 -6.72869 -0.154232 0.0562094 -0.154232 0.0670512 GPRESSAVG: 492000 -0.349658 -0.00105534 0.0562094 -0.00105534 -6.72869 -0.154232 0.0562094 -0.154232 0.0670512 ENERGY: 492000 2468.0752 714.6017 0.0000 0.0000 -56791.4992 -34078.7077 0.0000 0.0000 1731.4734 -85956.0566 318.1150 -85952.5852 -85939.7898 309.2456 -2.9742 -2.9742 55000000.0000 -2.3371 -2.3371 PRESSURE: 493000 0.881938 -0.915502 0.531216 -0.915502 -7.1195 -0.270814 0.531216 -0.270814 1.56416 GPRESSURE: 493000 0.881938 -0.915502 0.531216 -0.915502 -7.1195 -0.270814 0.531216 -0.270814 1.56416 PRESSAVG: 493000 -0.420546 0.233125 0.0929686 0.233125 -6.69717 0.127136 0.0929686 0.127136 0.347593 GPRESSAVG: 493000 -0.420546 0.233125 0.0929686 0.233125 -6.69717 0.127136 0.0929686 0.127136 0.347593 ENERGY: 493000 2496.6203 770.5040 0.0000 0.0000 -56806.8258 -34106.5052 0.0000 0.0000 1701.9565 -85944.2503 312.6920 -85940.3825 -85928.1201 309.7797 -1.5578 -1.5578 55000000.0000 -2.2567 -2.2567 PRESSURE: 494000 1.52124 0.501415 -0.102232 0.501415 -5.00492 -0.269124 -0.102232 -0.269124 0.455827 GPRESSURE: 494000 1.52124 0.501415 -0.102232 0.501415 -5.00492 -0.269124 -0.102232 -0.269124 0.455827 PRESSAVG: 494000 -0.332166 0.43658 -0.0256495 0.43658 -6.66034 0.464473 -0.0256495 0.464473 -0.131101 GPRESSAVG: 494000 -0.332166 0.43658 -0.0256495 0.43658 -6.66034 0.464473 -0.0256495 0.464473 -0.131101 ENERGY: 494000 2481.5352 727.9097 0.0000 0.0000 -56783.8055 -34111.3105 0.0000 0.0000 1681.4847 -86004.1863 308.9309 -85993.0998 -86007.5435 310.4079 -1.0093 -1.0093 55000000.0000 -2.3745 -2.3745 PRESSURE: 495000 -1.33054 0.273626 -0.207022 0.273626 -5.9322 0.253561 -0.207022 0.253561 -0.717519 GPRESSURE: 495000 -1.33054 0.273626 -0.207022 0.273626 -5.9322 0.253561 -0.207022 0.253561 -0.717519 PRESSAVG: 495000 -0.25512 0.387685 0.162097 0.387685 -6.11939 0.193683 0.162097 0.193683 -0.118312 GPRESSAVG: 495000 -0.25512 0.387685 0.162097 0.387685 -6.11939 0.193683 0.162097 0.193683 -0.118312 ENERGY: 495000 2399.6959 733.1371 0.0000 0.0000 -56711.9193 -34067.1034 0.0000 0.0000 1705.9513 -85940.2384 313.4260 -85931.6295 -85938.7223 309.6558 -2.6601 -2.6601 55000000.0000 -2.1643 -2.1643 PRESSURE: 496000 -0.343008 0.386995 0.615377 0.386995 -6.47776 -0.259061 0.615377 -0.259061 1.74483 GPRESSURE: 496000 -0.343008 0.386995 0.615377 0.386995 -6.47776 -0.259061 0.615377 -0.259061 1.74483 PRESSAVG: 496000 -0.879735 0.307443 -0.038871 0.307443 -6.55056 -0.113047 -0.038871 -0.113047 -0.21582 GPRESSAVG: 496000 -0.879735 0.307443 -0.038871 0.307443 -6.55056 -0.113047 -0.038871 -0.113047 -0.21582 ENERGY: 496000 2455.8473 749.6554 0.0000 0.0000 -56803.2486 -34130.6213 0.0000 0.0000 1680.2747 -86048.0926 308.7085 -86033.7048 -86061.2448 310.2039 -1.6920 -1.6920 55000000.0000 -2.5487 -2.5487 PRESSURE: 497000 -1.02047 -0.472397 -0.261122 -0.472397 -7.96673 0.236413 -0.261122 0.236413 -0.281323 GPRESSURE: 497000 -1.02047 -0.472397 -0.261122 -0.472397 -7.96673 0.236413 -0.261122 0.236413 -0.281323 PRESSAVG: 497000 -0.835524 0.227412 0.0233821 0.227412 -6.60086 -0.0531851 0.0233821 -0.0531851 -0.315801 GPRESSAVG: 497000 -0.835524 0.227412 0.0233821 0.227412 -6.60086 -0.0531851 0.0233821 -0.0531851 -0.315801 ENERGY: 497000 2387.0490 772.9107 0.0000 0.0000 -56739.8697 -34057.6826 0.0000 0.0000 1671.8624 -85965.7303 307.1630 -85959.1247 -85957.4949 310.0420 -3.0895 -3.0895 55000000.0000 -2.5841 -2.5841 PRESSURE: 498000 -0.925559 0.269982 0.0529957 0.269982 -6.42715 -0.552602 0.0529957 -0.552602 1.36502 GPRESSURE: 498000 -0.925559 0.269982 0.0529957 0.269982 -6.42715 -0.552602 0.0529957 -0.552602 1.36502 PRESSAVG: 498000 -0.621255 0.092077 -0.00662976 0.092077 -6.53399 -0.33212 -0.00662976 -0.33212 0.296522 GPRESSAVG: 498000 -0.621255 0.092077 -0.00662976 0.092077 -6.53399 -0.33212 -0.00662976 -0.33212 0.296522 ENERGY: 498000 2459.7285 761.0605 0.0000 0.0000 -56708.3671 -34164.7178 0.0000 0.0000 1678.0637 -85974.2323 308.3023 -85964.6061 -85974.0198 309.7648 -1.9959 -1.9959 55000000.0000 -2.2862 -2.2862 PRESSURE: 499000 0.213957 0.289077 0.435778 0.289077 -6.29668 -0.920085 0.435778 -0.920085 0.188234 GPRESSURE: 499000 0.213957 0.289077 0.435778 0.289077 -6.29668 -0.920085 0.435778 -0.920085 0.188234 PRESSAVG: 499000 -0.528737 0.531211 0.211519 0.531211 -6.1305 -0.0825508 0.211519 -0.0825508 -0.11846 GPRESSAVG: 499000 -0.528737 0.531211 0.211519 0.531211 -6.1305 -0.0825508 0.211519 -0.0825508 -0.11846 ENERGY: 499000 2427.8713 693.9360 0.0000 0.0000 -56735.1960 -34060.7976 0.0000 0.0000 1703.7964 -85970.3899 313.0301 -85967.8734 -85949.7956 309.8186 -1.9648 -1.9648 55000000.0000 -2.2592 -2.2592 PRESSURE: 500000 -1.13606 0.1103 0.453436 0.1103 -6.37137 0.0838166 0.453436 0.0838166 -1.61301 GPRESSURE: 500000 -1.13606 0.1103 0.453436 0.1103 -6.37137 0.0838166 0.453436 0.0838166 -1.61301 PRESSAVG: 500000 -0.721466 0.444547 0.0934936 0.444547 -6.19099 -0.269822 0.0934936 -0.269822 0.172353 GPRESSAVG: 500000 -0.721466 0.444547 0.0934936 0.444547 -6.19099 -0.269822 0.0934936 -0.269822 0.172353 TIMING: 500000 CPU: 5897.99, 0.0118799/step Wall: 5965.47, 0.0119734/step, 164.638 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 2489.9263 754.8463 0.0000 0.0000 -56699.5599 -34217.8592 0.0000 0.0000 1707.6665 -85964.9800 313.7411 -85961.9228 -85946.0596 309.3165 -3.0401 -3.0401 55000000.0000 -2.2467 -2.2467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE AT STEP 500000 WRITING COORDINATES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 500000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 501000 -2.66821 0.461688 -0.873681 0.461688 -7.16723 0.81268 -0.873681 0.81268 -0.923585 GPRESSURE: 501000 -2.66821 0.461688 -0.873681 0.461688 -7.16723 0.81268 -0.873681 0.81268 -0.923585 PRESSAVG: 501000 -0.395693 0.150429 -0.136825 0.150429 -6.25578 -0.0981668 -0.136825 -0.0981668 0.135002 GPRESSAVG: 501000 -0.395693 0.150429 -0.136825 0.150429 -6.25578 -0.0981668 -0.136825 -0.0981668 0.135002 ENERGY: 501000 2467.8489 813.9657 0.0000 0.0000 -56900.6132 -34066.2506 0.0000 0.0000 1716.3144 -85968.7350 315.3299 -85964.1383 -85953.8850 310.7248 -3.5863 -3.5863 55000000.0000 -2.1722 -2.1722 PRESSURE: 502000 -1.25608 -0.137792 0.345637 -0.137792 -6.08747 0.308785 0.345637 0.308785 0.418996 GPRESSURE: 502000 -1.25608 -0.137792 0.345637 -0.137792 -6.08747 0.308785 0.345637 0.308785 0.418996 PRESSAVG: 502000 -0.5405 0.320401 0.0432767 0.320401 -6.21509 0.129612 0.0432767 0.129612 -0.152965 GPRESSAVG: 502000 -0.5405 0.320401 0.0432767 0.320401 -6.21509 0.129612 0.0432767 0.129612 -0.152965 ENERGY: 502000 2490.5879 740.5895 0.0000 0.0000 -56822.7199 -34102.5254 0.0000 0.0000 1677.9600 -86016.1079 308.2833 -86013.0356 -85994.4377 310.2075 -2.3082 -2.3082 55000000.0000 -2.3029 -2.3029 PRESSURE: 503000 -0.145592 0.141475 0.905599 0.141475 -6.37682 -0.149507 0.905599 -0.149507 0.276174 GPRESSURE: 503000 -0.145592 0.141475 0.905599 0.141475 -6.37682 -0.149507 0.905599 -0.149507 0.276174 PRESSAVG: 503000 -0.0310277 0.413321 0.314101 0.413321 -6.09641 -0.00382031 0.314101 -0.00382031 0.224754 GPRESSAVG: 503000 -0.0310277 0.413321 0.314101 0.413321 -6.09641 -0.00382031 0.314101 -0.00382031 0.224754 ENERGY: 503000 2351.1971 746.1759 0.0000 0.0000 -56777.2292 -34000.1292 0.0000 0.0000 1698.7201 -85981.2654 312.0974 -85972.7764 -85975.9462 310.4770 -2.0821 -2.0821 55000000.0000 -1.9676 -1.9676 PRESSURE: 504000 -0.0145347 0.515586 0.168553 0.515586 -5.92751 0.914672 0.168553 0.914672 -0.095902 GPRESSURE: 504000 -0.0145347 0.515586 0.168553 0.515586 -5.92751 0.914672 0.168553 0.914672 -0.095902 PRESSAVG: 504000 0.237112 0.247746 -0.0747434 0.247746 -6.04615 0.0962816 -0.0747434 0.0962816 -0.104314 GPRESSAVG: 504000 0.237112 0.247746 -0.0747434 0.247746 -6.04615 0.0962816 -0.0747434 0.0962816 -0.104314 ENERGY: 504000 2430.9450 726.6328 0.0000 0.0000 -56862.9374 -33983.7145 0.0000 0.0000 1638.9236 -86050.1505 301.1113 -86034.5124 -86067.0397 310.4589 -2.0127 -2.0127 55000000.0000 -1.9711 -1.9711 PRESSURE: 505000 -1.06177 0.816931 -0.225593 0.816931 -5.09297 1.32669 -0.225593 1.32669 -0.273663 GPRESSURE: 505000 -1.06177 0.816931 -0.225593 0.816931 -5.09297 1.32669 -0.225593 1.32669 -0.273663 PRESSAVG: 505000 -0.353594 0.249607 -0.330105 0.249607 -5.68976 0.195862 -0.330105 0.195862 -0.183686 GPRESSAVG: 505000 -0.353594 0.249607 -0.330105 0.249607 -5.68976 0.195862 -0.330105 0.195862 -0.183686 ENERGY: 505000 2385.1081 754.3917 0.0000 0.0000 -56747.0447 -34141.3850 0.0000 0.0000 1682.0513 -86066.8787 309.0349 -86055.0789 -86071.8786 310.1656 -2.1428 -2.1428 55000000.0000 -2.0757 -2.0757 PRESSURE: 506000 0.552966 -0.553906 0.0608601 -0.553906 -8.16089 -0.417574 0.0608601 -0.417574 0.331666 GPRESSURE: 506000 0.552966 -0.553906 0.0608601 -0.553906 -8.16089 -0.417574 0.0608601 -0.417574 0.331666 PRESSAVG: 506000 0.229622 -0.149468 -0.407436 -0.149468 -5.78397 -0.127041 -0.407436 -0.127041 0.0950292 GPRESSAVG: 506000 0.229622 -0.149468 -0.407436 -0.149468 -5.78397 -0.127041 -0.407436 -0.127041 0.0950292 ENERGY: 506000 2463.2913 754.5296 0.0000 0.0000 -56738.0554 -34194.4158 0.0000 0.0000 1694.8035 -86019.8467 311.3778 -86011.7511 -86015.4835 310.0179 -2.4254 -2.4254 55000000.0000 -1.8198 -1.8198 PRESSURE: 507000 0.0908103 -0.509625 -0.122961 -0.509625 -6.4753 -0.0571262 -0.122961 -0.0571262 -0.177327 GPRESSURE: 507000 0.0908103 -0.509625 -0.122961 -0.509625 -6.4753 -0.0571262 -0.122961 -0.0571262 -0.177327 PRESSAVG: 507000 0.176384 -0.0734929 0.00893285 -0.0734929 -6.05132 -0.114355 0.00893285 -0.114355 0.0849801 GPRESSAVG: 507000 0.176384 -0.0734929 0.00893285 -0.0734929 -6.05132 -0.114355 0.00893285 -0.114355 0.0849801 ENERGY: 507000 2441.6752 736.3622 0.0000 0.0000 -56788.6398 -34103.7766 0.0000 0.0000 1740.2684 -85974.1107 319.7309 -85965.4046 -85970.4221 310.0784 -2.1873 -2.1873 55000000.0000 -1.9300 -1.9300 PRESSURE: 508000 -0.311639 -0.114087 -0.380855 -0.114087 -6.16712 -0.859086 -0.380855 -0.859086 0.168916 GPRESSURE: 508000 -0.311639 -0.114087 -0.380855 -0.114087 -6.16712 -0.859086 -0.380855 -0.859086 0.168916 PRESSAVG: 508000 -0.531978 0.0847807 0.268512 0.0847807 -6.7401 -0.367703 0.268512 -0.367703 -0.267768 GPRESSAVG: 508000 -0.531978 0.0847807 0.268512 0.0847807 -6.7401 -0.367703 0.268512 -0.367703 -0.267768 ENERGY: 508000 2423.6019 716.3920 0.0000 0.0000 -56759.5942 -34120.9699 0.0000 0.0000 1643.4658 -86097.1044 301.9458 -86084.9363 -86103.2813 310.0615 -2.1033 -2.1033 55000000.0000 -2.5133 -2.5133 PRESSURE: 509000 2.08648 0.124015 0.213147 0.124015 -4.31176 0.280449 0.213147 0.280449 0.354299 GPRESSURE: 509000 2.08648 0.124015 0.213147 0.124015 -4.31176 0.280449 0.213147 0.280449 0.354299 PRESSAVG: 509000 -0.199386 0.295904 -0.0627488 0.295904 -6.29799 -0.288035 -0.0627488 -0.288035 -0.0589392 GPRESSAVG: 509000 -0.199386 0.295904 -0.0627488 0.295904 -6.29799 -0.288035 -0.0627488 -0.288035 -0.0589392 ENERGY: 509000 2436.9038 734.8594 0.0000 0.0000 -56801.8597 -34056.7818 0.0000 0.0000 1660.9043 -86025.9739 305.1497 -86016.0775 -86025.6353 309.8389 -0.6237 -0.6237 55000000.0000 -2.1854 -2.1854 PRESSURE: 510000 -1.96825 0.700515 0.453267 0.700515 -7.78617 0.421094 0.453267 0.421094 -1.45494 GPRESSURE: 510000 -1.96825 0.700515 0.453267 0.700515 -7.78617 0.421094 0.453267 0.421094 -1.45494 PRESSAVG: 510000 -0.546759 0.24848 -0.504007 0.24848 -6.88581 0.0258934 -0.504007 0.0258934 -0.134345 GPRESSAVG: 510000 -0.546759 0.24848 -0.504007 0.24848 -6.88581 0.0258934 -0.504007 0.0258934 -0.134345 TIMING: 510000 CPU: 6017.15, 0.011916/step Wall: 6086, 0.0120526/step, 165.693 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 2366.0727 763.2834 0.0000 0.0000 -56752.5267 -34071.9778 0.0000 0.0000 1664.2718 -86030.8766 305.7684 -86017.7567 -86039.2856 310.3868 -3.7365 -3.7365 55000000.0000 -2.5223 -2.5223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 510000 WRITING COORDINATES TO DCD FILE AT STEP 510000 WRITING COORDINATES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 511000 -1.45693 0.529362 -0.045733 0.529362 -6.17836 -0.558538 -0.045733 -0.558538 0.115815 GPRESSURE: 511000 -1.45693 0.529362 -0.045733 0.529362 -6.17836 -0.558538 -0.045733 -0.558538 0.115815 PRESSAVG: 511000 -0.554103 0.241898 -0.248167 0.241898 -6.72429 0.286174 -0.248167 0.286174 -0.22572 GPRESSAVG: 511000 -0.554103 0.241898 -0.248167 0.241898 -6.72429 0.286174 -0.248167 0.286174 -0.22572 ENERGY: 511000 2360.8060 738.7289 0.0000 0.0000 -56703.7752 -34111.3241 0.0000 0.0000 1703.0968 -86012.4676 312.9015 -86001.1533 -86016.4129 309.8403 -2.5065 -2.5065 55000000.0000 -2.5014 -2.5014 PRESSURE: 512000 0.658111 -0.033688 -1.01728 -0.033688 -4.42587 -0.176731 -1.01728 -0.176731 0.228869 GPRESSURE: 512000 0.658111 -0.033688 -1.01728 -0.033688 -4.42587 -0.176731 -1.01728 -0.176731 0.228869 PRESSAVG: 512000 -0.574202 -0.0361541 -0.505834 -0.0361541 -6.41497 0.029688 -0.505834 0.029688 -0.15412 GPRESSAVG: 512000 -0.574202 -0.0361541 -0.505834 -0.0361541 -6.41497 0.029688 -0.505834 0.029688 -0.15412 ENERGY: 512000 2418.7848 752.7980 0.0000 0.0000 -56879.9791 -33987.9772 0.0000 0.0000 1696.9039 -85999.4696 311.7637 -85997.0504 -85977.9938 310.5597 -1.1796 -1.1796 55000000.0000 -2.3811 -2.3811 PRESSURE: 513000 -1.80073 -0.706059 0.590485 -0.706059 -6.34375 -0.106091 0.590485 -0.106091 -0.515776 GPRESSURE: 513000 -1.80073 -0.706059 0.590485 -0.706059 -6.34375 -0.106091 0.590485 -0.106091 -0.515776 PRESSAVG: 513000 -0.724656 -0.15961 0.0351405 -0.15961 -6.33858 -0.512677 0.0351405 -0.512677 0.227548 GPRESSAVG: 513000 -0.724656 -0.15961 0.0351405 -0.15961 -6.33858 -0.512677 0.0351405 -0.512677 0.227548 ENERGY: 513000 2426.0789 717.4446 0.0000 0.0000 -56768.4200 -34148.3716 0.0000 0.0000 1657.7780 -86115.4901 304.5753 -86108.9034 -86102.0656 309.4123 -2.8868 -2.8868 55000000.0000 -2.2786 -2.2786 PRESSURE: 514000 -2.0212 0.239265 0.439125 0.239265 -7.42372 -0.557975 0.439125 -0.557975 0.40491 GPRESSURE: 514000 -2.0212 0.239265 0.439125 0.239265 -7.42372 -0.557975 0.439125 -0.557975 0.40491 PRESSAVG: 514000 -0.95774 0.0156417 -0.340289 0.0156417 -6.43335 -0.302034 -0.340289 -0.302034 -0.0293039 GPRESSAVG: 514000 -0.95774 0.0156417 -0.340289 0.0156417 -6.43335 -0.302034 -0.340289 -0.302034 -0.0293039 ENERGY: 514000 2457.2696 744.4480 0.0000 0.0000 -56725.4127 -34188.1189 0.0000 0.0000 1676.1897 -86035.6243 307.9580 -86031.2087 -86020.7999 310.5160 -3.0133 -3.0133 55000000.0000 -2.4735 -2.4735 PRESSURE: 515000 -2.23263 0.23743 -0.0755202 0.23743 -7.1453 0.054121 -0.0755202 0.054121 -1.15497 GPRESSURE: 515000 -2.23263 0.23743 -0.0755202 0.23743 -7.1453 0.054121 -0.0755202 0.054121 -1.15497 PRESSAVG: 515000 -0.759135 0.131879 -0.291736 0.131879 -6.06203 -0.352566 -0.291736 -0.352566 0.0975646 GPRESSAVG: 515000 -0.759135 0.131879 -0.291736 0.131879 -6.06203 -0.352566 -0.291736 -0.352566 0.0975646 ENERGY: 515000 2412.4841 740.5773 0.0000 0.0000 -56721.4820 -34163.0029 0.0000 0.0000 1652.6552 -86078.7682 303.6342 -86063.9134 -86091.7125 310.0751 -3.5110 -3.5110 55000000.0000 -2.2412 -2.2412 PRESSURE: 516000 -1.19689 0.827814 0.0488163 0.827814 -7.58436 -0.572956 0.0488163 -0.572956 -0.205132 GPRESSURE: 516000 -1.19689 0.827814 0.0488163 0.827814 -7.58436 -0.572956 0.0488163 -0.572956 -0.205132 PRESSAVG: 516000 -0.673245 0.367822 0.0725422 0.367822 -6.31618 0.162563 0.0725422 0.162563 0.0338249 GPRESSAVG: 516000 -0.673245 0.367822 0.0725422 0.367822 -6.31618 0.162563 0.0725422 0.162563 0.0338249 ENERGY: 516000 2401.9439 736.6443 0.0000 0.0000 -56706.1182 -34196.2910 0.0000 0.0000 1723.2451 -86040.5759 316.6033 -86036.9374 -86024.4621 309.6876 -2.9955 -2.9955 55000000.0000 -2.3185 -2.3185 PRESSURE: 517000 0.166826 0.0936021 0.162545 0.0936021 -5.90503 0.238953 0.162545 0.238953 0.533716 GPRESSURE: 517000 0.166826 0.0936021 0.162545 0.0936021 -5.90503 0.238953 0.162545 0.238953 0.533716 PRESSAVG: 517000 -0.642679 0.193476 -0.0414967 0.193476 -6.90976 -0.0870076 -0.0414967 -0.0870076 0.10961 GPRESSAVG: 517000 -0.642679 0.193476 -0.0414967 0.193476 -6.90976 -0.0870076 -0.0414967 -0.0870076 0.10961 ENERGY: 517000 2463.3157 751.8484 0.0000 0.0000 -56800.6168 -34139.5033 0.0000 0.0000 1657.6934 -86067.2626 304.5598 -86064.6557 -86045.6683 309.6189 -1.7348 -1.7348 55000000.0000 -2.4809 -2.4809 PRESSURE: 518000 -0.0771287 0.116923 0.353149 0.116923 -5.37632 -0.794941 0.353149 -0.794941 0.68909 GPRESSURE: 518000 -0.0771287 0.116923 0.353149 0.116923 -5.37632 -0.794941 0.353149 -0.794941 0.68909 PRESSAVG: 518000 -0.202572 0.193915 -0.14341 0.193915 -6.679 -0.123301 -0.14341 -0.123301 0.200789 GPRESSAVG: 518000 -0.202572 0.193915 -0.14341 0.193915 -6.679 -0.123301 -0.14341 -0.123301 0.200789 ENERGY: 518000 2487.2183 760.4112 0.0000 0.0000 -56863.3864 -34136.2485 0.0000 0.0000 1706.4019 -86045.6035 313.5088 -86040.0712 -86032.6642 309.9761 -1.5881 -1.5881 55000000.0000 -2.2269 -2.2269 PRESSURE: 519000 0.0541458 -0.631808 0.0293221 -0.631808 -6.69523 -0.15072 0.0293221 -0.15072 -0.170908 GPRESSURE: 519000 0.0541458 -0.631808 0.0293221 -0.631808 -6.69523 -0.15072 0.0293221 -0.15072 -0.170908 PRESSAVG: 519000 -0.00341378 -0.0811338 -0.264098 -0.0811338 -6.2127 -0.256684 -0.264098 -0.256684 0.112492 GPRESSAVG: 519000 -0.00341378 -0.0811338 -0.264098 -0.0811338 -6.2127 -0.256684 -0.264098 -0.256684 0.112492 ENERGY: 519000 2471.1449 743.7777 0.0000 0.0000 -56834.9124 -34176.2784 0.0000 0.0000 1682.2552 -86114.0130 309.0724 -86111.1531 -86091.8557 310.0857 -2.2707 -2.2707 55000000.0000 -2.0345 -2.0345 PRESSURE: 520000 0.720975 1.09241 0.577029 1.09241 -7.52889 0.108404 0.577029 0.108404 0.135275 GPRESSURE: 520000 0.720975 1.09241 0.577029 1.09241 -7.52889 0.108404 0.577029 0.108404 0.135275 PRESSAVG: 520000 0.00215626 0.0262757 -0.129608 0.0262757 -6.29359 -0.0551306 -0.129608 -0.0551306 -0.187336 GPRESSAVG: 520000 0.00215626 0.0262757 -0.129608 0.0262757 -6.29359 -0.0551306 -0.129608 -0.0551306 -0.187336 TIMING: 520000 CPU: 6135.94, 0.0118792/step Wall: 6205.8, 0.0119805/step, 164.669 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 520000 2419.4095 750.3033 0.0000 0.0000 -56750.0269 -34184.5112 0.0000 0.0000 1655.6958 -86109.1295 304.1928 -86103.2661 -86095.4220 310.2416 -2.2242 -2.2242 55000000.0000 -2.1596 -2.1596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 520000 WRITING COORDINATES TO DCD FILE AT STEP 520000 WRITING COORDINATES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 521000 0.798733 0.916143 -0.172263 0.916143 -5.68241 0.357547 -0.172263 0.357547 -0.413941 GPRESSURE: 521000 0.798733 0.916143 -0.172263 0.916143 -5.68241 0.357547 -0.172263 0.357547 -0.413941 PRESSAVG: 521000 -0.195561 0.233613 -0.0749664 0.233613 -5.84216 0.312608 -0.0749664 0.312608 0.21155 GPRESSAVG: 521000 -0.195561 0.233613 -0.0749664 0.233613 -5.84216 0.312608 -0.0749664 0.312608 0.21155 ENERGY: 521000 2432.4610 760.8430 0.0000 0.0000 -56798.6578 -34131.2903 0.0000 0.0000 1672.2553 -86064.3887 307.2352 -86054.1672 -86065.1961 309.4890 -1.7659 -1.7659 55000000.0000 -1.9421 -1.9421 PRESSURE: 522000 1.97798 0.868954 0.704375 0.868954 -7.22118 -0.30539 0.704375 -0.30539 0.305489 GPRESSURE: 522000 1.97798 0.868954 0.704375 0.868954 -7.22118 -0.30539 0.704375 -0.30539 0.305489 PRESSAVG: 522000 0.370925 0.141338 0.216469 0.141338 -6.06896 -0.291152 0.216469 -0.291152 0.056248 GPRESSAVG: 522000 0.370925 0.141338 0.216469 0.141338 -6.06896 -0.291152 0.216469 -0.291152 0.056248 ENERGY: 522000 2435.3082 770.6939 0.0000 0.0000 -56717.3973 -34212.8833 0.0000 0.0000 1650.0920 -86074.1866 303.1632 -86069.8522 -86057.4481 310.5454 -1.6459 -1.6459 55000000.0000 -1.8806 -1.8806 PRESSURE: 523000 -0.327159 -0.223155 0.996762 -0.223155 -5.87518 -0.055926 0.996762 -0.055926 -0.587808 GPRESSURE: 523000 -0.327159 -0.223155 0.996762 -0.223155 -5.87518 -0.055926 0.996762 -0.055926 -0.587808 PRESSAVG: 523000 0.525231 0.0523287 0.239503 0.0523287 -5.99322 0.0140081 0.239503 0.0140081 0.303683 GPRESSAVG: 523000 0.525231 0.0523287 0.239503 0.0523287 -5.99322 0.0140081 0.239503 0.0140081 0.303683 ENERGY: 523000 2429.8967 767.4866 0.0000 0.0000 -56841.0875 -34064.8150 0.0000 0.0000 1706.5532 -86001.9661 313.5366 -85998.4059 -85984.8939 309.7116 -2.2634 -2.2634 55000000.0000 -1.7214 -1.7214 PRESSURE: 524000 -0.685922 0.994934 -0.135303 0.994934 -6.40807 0.401095 -0.135303 0.401095 -0.535414 GPRESSURE: 524000 -0.685922 0.994934 -0.135303 0.994934 -6.40807 0.401095 -0.135303 0.401095 -0.535414 PRESSAVG: 524000 0.021455 0.12866 0.235246 0.12866 -6.62993 0.0480054 0.235246 0.0480054 -0.0803936 GPRESSAVG: 524000 0.021455 0.12866 0.235246 0.12866 -6.62993 0.0480054 0.235246 0.0480054 -0.0803936 ENERGY: 524000 2399.6059 738.4233 0.0000 0.0000 -56833.0753 -34103.3620 0.0000 0.0000 1678.2955 -86120.1126 308.3449 -86113.2251 -86108.6989 309.9938 -2.5431 -2.5431 55000000.0000 -2.2296 -2.2296 PRESSURE: 525000 -0.16964 -0.289695 -0.187999 -0.289695 -6.30592 0.335194 -0.187999 0.335194 -0.281859 GPRESSURE: 525000 -0.16964 -0.289695 -0.187999 -0.289695 -6.30592 0.335194 -0.187999 0.335194 -0.281859 PRESSAVG: 525000 0.229847 -0.120426 0.18155 -0.120426 -6.63795 0.0652169 0.18155 0.0652169 0.23952 GPRESSAVG: 525000 0.229847 -0.120426 0.18155 -0.120426 -6.63795 0.0652169 0.18155 0.0652169 0.23952 ENERGY: 525000 2474.4653 748.0176 0.0000 0.0000 -56899.2969 -34103.7917 0.0000 0.0000 1690.8012 -86089.8045 310.6425 -86075.9942 -86100.5257 310.3768 -2.2525 -2.2525 55000000.0000 -2.0562 -2.0562 PRESSURE: 526000 1.5773 -0.117645 0.15769 -0.117645 -6.07282 -0.695907 0.15769 -0.695907 -1.64295 GPRESSURE: 526000 1.5773 -0.117645 0.15769 -0.117645 -6.07282 -0.695907 0.15769 -0.695907 -1.64295 PRESSAVG: 526000 0.0101404 -0.310634 0.109127 -0.310634 -6.5442 -0.263387 0.109127 -0.263387 -0.538151 GPRESSAVG: 526000 0.0101404 -0.310634 0.109127 -0.310634 -6.5442 -0.263387 0.109127 -0.263387 -0.538151 ENERGY: 526000 2457.8649 769.5791 0.0000 0.0000 -56886.4708 -34111.3042 0.0000 0.0000 1636.4958 -86133.8352 300.6653 -86124.4435 -86130.5253 309.9980 -2.0462 -2.0462 55000000.0000 -2.3574 -2.3574 PRESSURE: 527000 -0.168099 0.238542 0.734988 0.238542 -7.81297 -1.09322 0.734988 -1.09322 -1.3933 GPRESSURE: 527000 -0.168099 0.238542 0.734988 0.238542 -7.81297 -1.09322 0.734988 -1.09322 -1.3933 PRESSAVG: 527000 0.265631 -0.553043 0.208927 -0.553043 -6.18671 -0.277937 0.208927 -0.277937 -0.275543 GPRESSAVG: 527000 0.265631 -0.553043 0.208927 -0.553043 -6.18671 -0.277937 0.208927 -0.277937 -0.275543 ENERGY: 527000 2479.7605 751.7386 0.0000 0.0000 -56813.2383 -34098.2612 0.0000 0.0000 1682.3931 -85997.6072 309.0977 -85987.3076 -85998.0485 309.8263 -3.1248 -3.1248 55000000.0000 -2.0655 -2.0655 PRESSURE: 528000 1.59909 0.219941 0.0287029 0.219941 -4.72827 0.830774 0.0287029 0.830774 0.45872 GPRESSURE: 528000 1.59909 0.219941 0.0287029 0.219941 -4.72827 0.830774 0.0287029 0.830774 0.45872 PRESSAVG: 528000 0.360659 -0.389553 0.0142787 -0.389553 -6.57732 -0.00152649 0.0142787 -0.00152649 -0.141818 GPRESSAVG: 528000 0.360659 -0.389553 0.0142787 -0.389553 -6.57732 -0.00152649 0.0142787 -0.00152649 -0.141818 ENERGY: 528000 2360.0968 740.4688 0.0000 0.0000 -56876.4208 -34002.0461 0.0000 0.0000 1687.5763 -86090.3250 310.0500 -86084.5739 -86077.1571 310.1848 -0.8902 -0.8902 55000000.0000 -2.1195 -2.1195 PRESSURE: 529000 0.790617 -0.230397 0.584221 -0.230397 -7.27695 -0.510395 0.584221 -0.510395 1.62684 GPRESSURE: 529000 0.790617 -0.230397 0.584221 -0.230397 -7.27695 -0.510395 0.584221 -0.510395 1.62684 PRESSAVG: 529000 0.278105 -0.282438 0.035276 -0.282438 -6.26137 0.0121622 0.035276 0.0121622 0.150008 GPRESSAVG: 529000 0.278105 -0.282438 0.035276 -0.282438 -6.26137 0.0121622 0.035276 0.0121622 0.150008 ENERGY: 529000 2491.5579 750.6498 0.0000 0.0000 -56817.5134 -34172.6267 0.0000 0.0000 1706.1717 -86041.7606 313.4665 -86039.5346 -86019.8843 309.8680 -1.6198 -1.6198 55000000.0000 -1.9444 -1.9444 PRESSURE: 530000 -0.788861 -0.239209 0.281529 -0.239209 -7.25212 0.514714 0.281529 0.514714 0.362041 GPRESSURE: 530000 -0.788861 -0.239209 0.281529 -0.239209 -7.25212 0.514714 0.281529 0.514714 0.362041 PRESSAVG: 530000 0.277531 -0.293635 0.0753864 -0.293635 -6.51392 -0.218315 0.0753864 -0.218315 0.0456537 GPRESSAVG: 530000 0.277531 -0.293635 0.0753864 -0.293635 -6.51392 -0.218315 0.0753864 -0.218315 0.0456537 TIMING: 530000 CPU: 6255.3, 0.0119355/step Wall: 6326.38, 0.0120578/step, 165.697 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 530000 2433.9843 756.0525 0.0000 0.0000 -56774.3611 -34227.5995 0.0000 0.0000 1687.0069 -86124.9168 309.9454 -86114.9872 -86124.0050 309.6308 -2.5596 -2.5596 55000000.0000 -2.0636 -2.0636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531000 -0.591901 0.730102 0.0835011 0.730102 -6.98538 0.442324 0.0835011 0.442324 -0.34653 GPRESSURE: 531000 -0.591901 0.730102 0.0835011 0.730102 -6.98538 0.442324 0.0835011 0.442324 -0.34653 PRESSAVG: 531000 -0.00226151 0.252571 -0.00930112 0.252571 -6.26978 0.0134646 -0.00930112 0.0134646 0.205833 GPRESSAVG: 531000 -0.00226151 0.252571 -0.00930112 0.252571 -6.26978 0.0134646 -0.00930112 0.0134646 0.205833 ENERGY: 531000 2431.5840 742.7532 0.0000 0.0000 -56779.8744 -34149.3194 0.0000 0.0000 1687.2300 -86067.6266 309.9864 -86059.1897 -86062.4737 309.9793 -2.6413 -2.6413 55000000.0000 -2.0221 -2.0221 PRESSURE: 532000 0.748007 -0.360416 -0.370538 -0.360416 -3.35324 -0.730103 -0.370538 -0.730103 -0.0757199 GPRESSURE: 532000 0.748007 -0.360416 -0.370538 -0.360416 -3.35324 -0.730103 -0.370538 -0.730103 -0.0757199 PRESSAVG: 532000 -0.31097 0.109963 -0.144977 0.109963 -6.38097 0.0598101 -0.144977 0.0598101 -0.511454 GPRESSAVG: 532000 -0.31097 0.109963 -0.144977 0.109963 -6.38097 0.0598101 -0.144977 0.0598101 -0.511454 ENERGY: 532000 2402.1506 736.2938 0.0000 0.0000 -56854.6817 -34039.2418 0.0000 0.0000 1686.9610 -86068.5181 309.9370 -86059.9665 -86064.3520 310.4126 -0.8937 -0.8937 55000000.0000 -2.4011 -2.4011 PRESSURE: 533000 -1.58458 0.313401 0.51946 0.313401 -6.86604 -0.473216 0.51946 -0.473216 -0.0161734 GPRESSURE: 533000 -1.58458 0.313401 0.51946 0.313401 -6.86604 -0.473216 0.51946 -0.473216 -0.0161734 PRESSAVG: 533000 -0.0146437 -0.0152277 -0.0897663 -0.0152277 -5.99943 -0.186301 -0.0897663 -0.186301 -0.0616498 GPRESSAVG: 533000 -0.0146437 -0.0152277 -0.0897663 -0.0152277 -5.99943 -0.186301 -0.0897663 -0.186301 -0.0616498 ENERGY: 533000 2462.7346 760.7871 0.0000 0.0000 -56840.2282 -34145.7080 0.0000 0.0000 1745.9292 -86016.4852 320.7709 -86007.1123 -86015.8729 309.7664 -2.8223 -2.8223 55000000.0000 -2.0252 -2.0252 PRESSURE: 534000 0.235175 -0.223293 -0.240798 -0.223293 -5.66333 0.72275 -0.240798 0.72275 0.952748 GPRESSURE: 534000 0.235175 -0.223293 -0.240798 -0.223293 -5.66333 0.72275 -0.240798 0.72275 0.952748 PRESSAVG: 534000 0.447572 0.351104 0.00798582 0.351104 -6.05298 0.193099 0.00798582 0.193099 0.250851 GPRESSAVG: 534000 0.447572 0.351104 0.00798582 0.351104 -6.05298 0.193099 0.00798582 0.193099 0.250851 ENERGY: 534000 2460.5787 733.9742 0.0000 0.0000 -56861.4464 -34114.6582 0.0000 0.0000 1652.8565 -86128.6952 303.6711 -86119.4870 -86124.7236 310.3182 -1.4918 -1.4918 55000000.0000 -1.7849 -1.7849 PRESSURE: 535000 1.05564 0.211073 -0.217641 0.211073 -5.49033 0.372859 -0.217641 0.372859 1.56827 GPRESSURE: 535000 1.05564 0.211073 -0.217641 0.211073 -5.49033 0.372859 -0.217641 0.372859 1.56827 PRESSAVG: 535000 0.48486 -0.242944 -0.124219 -0.242944 -6.02923 -0.134468 -0.124219 -0.134468 0.172969 GPRESSAVG: 535000 0.48486 -0.242944 -0.124219 -0.242944 -6.02923 -0.134468 -0.124219 -0.134468 0.172969 ENERGY: 535000 2417.7971 760.4723 0.0000 0.0000 -56884.2033 -34023.1841 0.0000 0.0000 1784.9216 -85944.1965 327.9348 -85943.4846 -85922.0521 309.2820 -0.9555 -0.9555 55000000.0000 -1.7905 -1.7905 PRESSURE: 536000 0.935966 0.685957 0.352782 0.685957 -6.11294 -0.747788 0.352782 -0.747788 -0.500796 GPRESSURE: 536000 0.935966 0.685957 0.352782 0.685957 -6.11294 -0.747788 0.352782 -0.747788 -0.500796 PRESSAVG: 536000 0.557253 0.182237 0.248338 0.182237 -6.24094 -0.321059 0.248338 -0.321059 -0.0191507 GPRESSAVG: 536000 0.557253 0.182237 0.248338 0.182237 -6.24094 -0.321059 0.248338 -0.321059 -0.0191507 ENERGY: 536000 2429.1757 762.5551 0.0000 0.0000 -56893.1199 -34086.2694 0.0000 0.0000 1609.3529 -86178.3056 295.6784 -86168.2576 -86175.7600 310.0088 -1.8926 -1.8926 55000000.0000 -1.9009 -1.9009 PRESSURE: 537000 -0.325371 1.23327 0.133302 1.23327 -6.64941 -0.211957 0.133302 -0.211957 0.746589 GPRESSURE: 537000 -0.325371 1.23327 0.133302 1.23327 -6.64941 -0.211957 0.133302 -0.211957 0.746589 PRESSAVG: 537000 0.475524 0.308013 0.221097 0.308013 -5.6734 -0.251235 0.221097 -0.251235 0.461573 GPRESSAVG: 537000 0.475524 0.308013 0.221097 0.308013 -5.6734 -0.251235 0.221097 -0.251235 0.461573 ENERGY: 537000 2417.0148 778.2438 0.0000 0.0000 -56798.1374 -34094.0743 0.0000 0.0000 1707.0997 -85989.8535 313.6370 -85982.2428 -85984.2872 310.1362 -2.0761 -2.0761 55000000.0000 -1.5788 -1.5788 PRESSURE: 538000 0.0671775 -0.106192 0.159867 -0.106192 -6.19923 0.203109 0.159867 0.203109 -0.437599 GPRESSURE: 538000 0.0671775 -0.106192 0.159867 -0.106192 -6.19923 0.203109 0.159867 0.203109 -0.437599 PRESSAVG: 538000 0.444897 -0.248069 -0.274589 -0.248069 -5.64329 0.11091 -0.274589 0.11091 0.211497 GPRESSAVG: 538000 0.444897 -0.248069 -0.274589 -0.248069 -5.64329 0.11091 -0.274589 0.11091 0.211497 ENERGY: 538000 2440.3288 752.3566 0.0000 0.0000 -56774.1568 -34191.4994 0.0000 0.0000 1649.5106 -86123.4602 303.0564 -86116.1471 -86116.1150 309.1637 -2.1899 -2.1899 55000000.0000 -1.6623 -1.6623 PRESSURE: 539000 -0.119545 0.0383383 0.167184 0.0383383 -6.32077 -0.26675 0.167184 -0.26675 0.0295843 GPRESSURE: 539000 -0.119545 0.0383383 0.167184 0.0383383 -6.32077 -0.26675 0.167184 -0.26675 0.0295843 PRESSAVG: 539000 0.0910747 0.0918756 -0.400189 0.0918756 -6.59867 0.16084 -0.400189 0.16084 -0.249777 GPRESSAVG: 539000 0.0910747 0.0918756 -0.400189 0.0918756 -6.59867 0.16084 -0.400189 0.16084 -0.249777 ENERGY: 539000 2454.0785 761.1225 0.0000 0.0000 -56816.8919 -34085.4817 0.0000 0.0000 1750.1455 -85937.0270 321.5456 -85931.9889 -85926.4926 309.8048 -2.1369 -2.1369 55000000.0000 -2.2525 -2.2525 PRESSURE: 540000 -0.200679 -0.320522 -0.257641 -0.320522 -5.31915 -0.266818 -0.257641 -0.266818 -0.929014 GPRESSURE: 540000 -0.200679 -0.320522 -0.257641 -0.320522 -5.31915 -0.266818 -0.257641 -0.266818 -0.929014 PRESSAVG: 540000 0.503439 -0.168696 -0.148179 -0.168696 -6.30912 0.0280894 -0.148179 0.0280894 0.0683119 GPRESSAVG: 540000 0.503439 -0.168696 -0.148179 -0.168696 -6.30912 0.0280894 -0.148179 0.0280894 0.0683119 TIMING: 540000 CPU: 6374.52, 0.0119226/step Wall: 6446.63, 0.0120248/step, 165.211 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 2426.7520 757.0149 0.0000 0.0000 -56815.9538 -34112.7781 0.0000 0.0000 1684.1718 -86060.7932 309.4245 -86054.4430 -86049.9476 310.2482 -2.1496 -2.1496 55000000.0000 -1.9125 -1.9125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 WRITING COORDINATES TO DCD FILE AT STEP 540000 WRITING COORDINATES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 540000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 541000 -0.0735912 0.251918 0.241459 0.251918 -6.89833 0.0130572 0.241459 0.0130572 0.725731 GPRESSURE: 541000 -0.0735912 0.251918 0.241459 0.251918 -6.89833 0.0130572 0.241459 0.0130572 0.725731 PRESSAVG: 541000 0.436326 0.0556858 0.175722 0.0556858 -6.28242 0.0299747 0.175722 0.0299747 -0.261658 GPRESSAVG: 541000 0.436326 0.0556858 0.175722 0.0556858 -6.28242 0.0299747 0.175722 0.0299747 -0.261658 ENERGY: 541000 2485.1065 787.1131 0.0000 0.0000 -56969.5542 -34005.9365 0.0000 0.0000 1652.6131 -86050.6580 303.6264 -86037.3767 -86060.4040 310.6511 -2.0821 -2.0821 55000000.0000 -2.0359 -2.0359 PRESSURE: 542000 -1.09778 0.573725 -0.180565 0.573725 -5.89642 0.0460152 -0.180565 0.0460152 -1.17197 GPRESSURE: 542000 -1.09778 0.573725 -0.180565 0.573725 -5.89642 0.0460152 -0.180565 0.0460152 -1.17197 PRESSAVG: 542000 -0.0786262 0.128497 -0.344815 0.128497 -6.06737 -0.0222463 -0.344815 -0.0222463 -0.0161755 GPRESSAVG: 542000 -0.0786262 0.128497 -0.344815 0.128497 -6.06737 -0.0222463 -0.344815 -0.0222463 -0.0161755 ENERGY: 542000 2514.0709 714.1535 0.0000 0.0000 -56725.5031 -34157.8829 0.0000 0.0000 1677.9142 -85977.2474 308.2749 -85967.2952 -85977.9096 310.4522 -2.7221 -2.7221 55000000.0000 -2.0541 -2.0541 PRESSURE: 543000 0.199009 0.710778 -0.537926 0.710778 -7.05176 0.879952 -0.537926 0.879952 -0.121581 GPRESSURE: 543000 0.199009 0.710778 -0.537926 0.710778 -7.05176 0.879952 -0.537926 0.879952 -0.121581 PRESSAVG: 543000 0.0966616 0.28617 0.00491938 0.28617 -6.40462 0.159576 0.00491938 0.159576 0.132267 GPRESSAVG: 543000 0.0966616 0.28617 0.00491938 0.28617 -6.40462 0.159576 0.00491938 0.159576 0.132267 ENERGY: 543000 2484.5384 730.0880 0.0000 0.0000 -56834.6023 -34114.3164 0.0000 0.0000 1698.6209 -86035.6713 312.0792 -86027.4328 -86031.0791 310.7865 -2.3248 -2.3248 55000000.0000 -2.0586 -2.0586 PRESSURE: 544000 1.40712 0.71292 0.406257 0.71292 -6.37548 -0.369848 0.406257 -0.369848 1.13264 GPRESSURE: 544000 1.40712 0.71292 0.406257 0.71292 -6.37548 -0.369848 0.406257 -0.369848 1.13264 PRESSAVG: 544000 0.311591 0.163968 -0.042315 0.163968 -6.189 0.0284077 -0.042315 0.0284077 0.492991 GPRESSAVG: 544000 0.311591 0.163968 -0.042315 0.163968 -6.189 0.0284077 -0.042315 0.0284077 0.492991 ENERGY: 544000 2363.4750 753.5396 0.0000 0.0000 -56845.3696 -34001.3880 0.0000 0.0000 1651.3770 -86078.3660 303.3993 -86066.9246 -86082.1073 310.4955 -1.2786 -1.2786 55000000.0000 -1.7948 -1.7948 PRESSURE: 545000 -0.564603 -0.469085 -0.140955 -0.469085 -6.14845 0.0695332 -0.140955 0.0695332 -0.679008 GPRESSURE: 545000 -0.564603 -0.469085 -0.140955 -0.469085 -6.14845 0.0695332 -0.140955 0.0695332 -0.679008 PRESSAVG: 545000 0.284475 0.400689 0.0168316 0.400689 -6.77845 0.0451005 0.0168316 0.0451005 0.202132 GPRESSAVG: 545000 0.284475 0.400689 0.0168316 0.400689 -6.77845 0.0451005 0.0168316 0.0451005 0.202132 ENERGY: 545000 2423.5703 767.0406 0.0000 0.0000 -56788.2889 -34145.2268 0.0000 0.0000 1653.7971 -86089.1077 303.8439 -86082.0332 -86078.9138 310.2380 -2.4640 -2.4640 55000000.0000 -2.0973 -2.0973 PRESSURE: 546000 1.13898 0.639359 0.419537 0.639359 -5.73606 1.14879 0.419537 1.14879 0.0475839 GPRESSURE: 546000 1.13898 0.639359 0.419537 0.639359 -5.73606 1.14879 0.419537 1.14879 0.0475839 PRESSAVG: 546000 0.632042 0.761499 0.0421981 0.761499 -6.33932 0.175702 0.0421981 0.175702 0.0136035 GPRESSAVG: 546000 0.632042 0.761499 0.0421981 0.761499 -6.33932 0.175702 0.0421981 0.175702 0.0136035 ENERGY: 546000 2534.0248 777.0634 0.0000 0.0000 -56868.4680 -34200.0892 0.0000 0.0000 1625.8837 -86131.5854 298.7156 -86121.3578 -86130.9696 309.5397 -1.5165 -1.5165 55000000.0000 -1.8979 -1.8979 PRESSURE: 547000 -0.10869 0.208529 0.172799 0.208529 -5.97084 -1.04244 0.172799 -1.04244 0.970202 GPRESSURE: 547000 -0.10869 0.208529 0.172799 0.208529 -5.97084 -1.04244 0.172799 -1.04244 0.970202 PRESSAVG: 547000 1.14733 0.107606 -0.0112923 0.107606 -6.25667 -0.0269456 -0.0112923 -0.0269456 -0.0172133 GPRESSAVG: 547000 1.14733 0.107606 -0.0112923 0.107606 -6.25667 -0.0269456 -0.0112923 -0.0269456 -0.0172133 ENERGY: 547000 2555.3185 776.6759 0.0000 0.0000 -56860.6046 -34230.5030 0.0000 0.0000 1707.4349 -86051.6784 313.6985 -86050.2781 -86027.2790 309.8696 -1.7031 -1.7031 55000000.0000 -1.7088 -1.7088 PRESSURE: 548000 2.53169 0.756404 -1.10649 0.756404 -6.12513 0.624359 -1.10649 0.624359 0.0145642 GPRESSURE: 548000 2.53169 0.756404 -1.10649 0.756404 -6.12513 0.624359 -1.10649 0.624359 0.0145642 PRESSAVG: 548000 1.47342 0.302783 -0.218024 0.302783 -5.85888 0.263082 -0.218024 0.263082 0.494807 GPRESSAVG: 548000 1.47342 0.302783 -0.218024 0.302783 -5.85888 0.263082 -0.218024 0.263082 0.494807 ENERGY: 548000 2497.4080 747.4536 0.0000 0.0000 -56904.1415 -34083.8381 0.0000 0.0000 1764.4818 -85978.6362 324.1795 -85978.2704 -85951.5735 309.8667 -1.1930 -1.1930 55000000.0000 -1.2969 -1.2969 PRESSURE: 549000 0.260089 -0.182404 -0.264995 -0.182404 -6.35722 0.353207 -0.264995 0.353207 -1.49262 GPRESSURE: 549000 0.260089 -0.182404 -0.264995 -0.182404 -6.35722 0.353207 -0.264995 0.353207 -1.49262 PRESSAVG: 549000 1.08746 0.373638 0.158166 0.373638 -6.34637 0.0782532 0.158166 0.0782532 -0.180626 GPRESSAVG: 549000 1.08746 0.373638 0.158166 0.373638 -6.34637 0.0782532 0.158166 0.0782532 -0.180626 ENERGY: 549000 2505.9335 732.5261 0.0000 0.0000 -56826.8186 -34137.5233 0.0000 0.0000 1692.2367 -86033.6456 310.9063 -86018.8386 -86048.3157 310.3459 -2.5299 -2.5299 55000000.0000 -1.8132 -1.8132 PRESSURE: 550000 0.16502 0.134061 -0.822997 0.134061 -6.5153 0.0824509 -0.822997 0.0824509 0.307751 GPRESSURE: 550000 0.16502 0.134061 -0.822997 0.134061 -6.5153 0.0824509 -0.822997 0.0824509 0.307751 PRESSAVG: 550000 1.00637 -0.0510866 0.120283 -0.0510866 -6.0246 0.198082 0.120283 0.198082 -0.188919 GPRESSAVG: 550000 1.00637 -0.0510866 0.120283 -0.0510866 -6.0246 0.198082 0.120283 0.198082 -0.188919 TIMING: 550000 CPU: 6494.28, 0.0119757/step Wall: 6567.72, 0.0121094/step, 166.339 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 550000 2480.5630 746.8351 0.0000 0.0000 -56787.7337 -34179.5325 0.0000 0.0000 1700.0388 -86039.8293 312.3397 -86032.8074 -86030.8286 309.1735 -2.0142 -2.0142 55000000.0000 -1.7357 -1.7357 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING COORDINATES TO DCD FILE AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 -0.3247 -0.299878 -0.17141 -0.299878 -5.53856 0.314987 -0.17141 0.314987 -0.333662 GPRESSURE: 551000 -0.3247 -0.299878 -0.17141 -0.299878 -5.53856 0.314987 -0.17141 0.314987 -0.333662 PRESSAVG: 551000 0.574668 0.243649 -0.181836 0.243649 -5.89122 0.222295 -0.181836 0.222295 0.0590262 GPRESSAVG: 551000 0.574668 0.243649 -0.181836 0.243649 -5.89122 0.222295 -0.181836 0.222295 0.0590262 ENERGY: 551000 2441.6361 737.0566 0.0000 0.0000 -56814.7709 -34141.3821 0.0000 0.0000 1645.9750 -86131.4853 302.4068 -86119.4425 -86134.0751 309.9616 -2.0656 -2.0656 55000000.0000 -1.7525 -1.7525 PRESSURE: 552000 0.432202 -0.122969 -0.5156 -0.122969 -4.80222 0.520483 -0.5156 0.520483 0.739588 GPRESSURE: 552000 0.432202 -0.122969 -0.5156 -0.122969 -4.80222 0.520483 -0.5156 0.520483 0.739588 PRESSAVG: 552000 -0.301782 0.259719 -0.0051918 0.259719 -5.99089 0.104942 -0.0051918 0.104942 -0.178694 GPRESSAVG: 552000 -0.301782 0.259719 -0.0051918 0.259719 -5.99089 0.104942 -0.0051918 0.104942 -0.178694 ENERGY: 552000 2421.7907 711.1383 0.0000 0.0000 -56867.3783 -34034.1746 0.0000 0.0000 1676.2816 -86092.3423 307.9749 -86085.3949 -86084.4655 310.3154 -1.2101 -1.2101 55000000.0000 -2.1571 -2.1571 PRESSURE: 553000 -1.41141 -0.539176 0.450454 -0.539176 -7.42064 -0.51353 0.450454 -0.51353 0.164094 GPRESSURE: 553000 -1.41141 -0.539176 0.450454 -0.539176 -7.42064 -0.51353 0.450454 -0.51353 0.164094 PRESSAVG: 553000 -0.514635 0.140664 0.0723446 0.140664 -6.48127 -0.0484546 0.0723446 -0.0484546 -0.523126 GPRESSAVG: 553000 -0.514635 0.140664 0.0723446 0.140664 -6.48127 -0.0484546 0.0723446 -0.0484546 -0.523126 ENERGY: 553000 2424.7217 737.5100 0.0000 0.0000 -56789.0020 -34138.1723 0.0000 0.0000 1678.3521 -86086.5905 308.3553 -86072.5939 -86097.7565 309.7231 -2.8893 -2.8893 55000000.0000 -2.5063 -2.5063 PRESSURE: 554000 -1.15768 0.876687 -0.622589 0.876687 -6.52917 -0.102197 -0.622589 -0.102197 0.572449 GPRESSURE: 554000 -1.15768 0.876687 -0.622589 0.876687 -6.52917 -0.102197 -0.622589 -0.102197 0.572449 PRESSAVG: 554000 -0.821109 0.291115 -0.338341 0.291115 -6.66489 0.0448186 -0.338341 0.0448186 -0.270143 GPRESSAVG: 554000 -0.821109 0.291115 -0.338341 0.291115 -6.66489 0.0448186 -0.338341 0.0448186 -0.270143 ENERGY: 554000 2402.5535 709.5320 0.0000 0.0000 -56850.7151 -34060.9745 0.0000 0.0000 1741.0354 -86058.5686 319.8718 -86062.1499 -86019.4463 309.8214 -2.3715 -2.3715 55000000.0000 -2.5854 -2.5854 PRESSURE: 555000 -0.38092 -0.24332 0.00767883 -0.24332 -6.05748 0.0455188 0.00767883 0.0455188 -0.655297 GPRESSURE: 555000 -0.38092 -0.24332 0.00767883 -0.24332 -6.05748 0.0455188 0.00767883 0.0455188 -0.655297 PRESSAVG: 555000 -0.507432 0.352912 -0.37149 0.352912 -6.9074 0.0344153 -0.37149 0.0344153 -0.0805493 GPRESSAVG: 555000 -0.507432 0.352912 -0.37149 0.352912 -6.9074 0.0344153 -0.37149 0.0344153 -0.0805493 ENERGY: 555000 2430.7228 747.5593 0.0000 0.0000 -56732.4228 -34131.1301 0.0000 0.0000 1638.9764 -86046.2945 301.1210 -86038.0663 -86041.5011 309.8942 -2.3646 -2.3646 55000000.0000 -2.4985 -2.4985 PRESSURE: 556000 -0.303006 0.326106 -1.44219 0.326106 -5.8289 -1.08689 -1.44219 -1.08689 -0.398445 GPRESSURE: 556000 -0.303006 0.326106 -1.44219 0.326106 -5.8289 -1.08689 -1.44219 -1.08689 -0.398445 PRESSAVG: 556000 -0.742859 0.303844 -0.129544 0.303844 -6.39038 -0.0441003 -0.129544 -0.0441003 -0.133534 GPRESSAVG: 556000 -0.742859 0.303844 -0.129544 0.303844 -6.39038 -0.0441003 -0.129544 -0.0441003 -0.133534 ENERGY: 556000 2417.0668 718.9640 0.0000 0.0000 -56763.3197 -34111.8272 0.0000 0.0000 1711.5595 -86027.5565 314.4563 -86026.9348 -85999.9652 310.1960 -2.1768 -2.1768 55000000.0000 -2.4223 -2.4223 PRESSURE: 557000 -0.871274 0.85197 -0.194842 0.85197 -6.66757 -0.148133 -0.194842 -0.148133 0.261236 GPRESSURE: 557000 -0.871274 0.85197 -0.194842 0.85197 -6.66757 -0.148133 -0.194842 -0.148133 0.261236 PRESSAVG: 557000 -1.36869 0.339103 -0.0984418 0.339103 -6.67264 -0.0839701 -0.0984418 -0.0839701 -0.241675 GPRESSAVG: 557000 -1.36869 0.339103 -0.0984418 0.339103 -6.67264 -0.0839701 -0.0984418 -0.0839701 -0.241675 ENERGY: 557000 2444.8590 742.3905 0.0000 0.0000 -56777.1145 -34105.7711 0.0000 0.0000 1694.1712 -86001.4649 311.2617 -85994.4682 -85994.9170 309.6889 -2.4259 -2.4259 55000000.0000 -2.7610 -2.7610 PRESSURE: 558000 -1.07407 0.525819 0.161485 0.525819 -8.70605 -0.520727 0.161485 -0.520727 -1.25997 GPRESSURE: 558000 -1.07407 0.525819 0.161485 0.525819 -8.70605 -0.520727 0.161485 -0.520727 -1.25997 PRESSAVG: 558000 -1.2532 0.511206 0.16386 0.511206 -6.88481 -0.0172981 0.16386 -0.0172981 0.164345 GPRESSAVG: 558000 -1.2532 0.511206 0.16386 0.511206 -6.88481 -0.0172981 0.16386 -0.0172981 0.164345 ENERGY: 558000 2435.8576 761.2681 0.0000 0.0000 -56748.0989 -34260.2508 0.0000 0.0000 1656.1933 -86155.0307 304.2842 -86149.4413 -86139.9200 309.9301 -3.6800 -3.6800 55000000.0000 -2.6579 -2.6579 PRESSURE: 559000 0.582366 0.811868 1.67376 0.811868 -6.98386 -0.745532 1.67376 -0.745532 0.25252 GPRESSURE: 559000 0.582366 0.811868 1.67376 0.811868 -6.98386 -0.745532 1.67376 -0.745532 0.25252 PRESSAVG: 559000 -0.197303 0.354636 0.340032 0.354636 -6.12035 0.0827912 0.340032 0.0827912 0.303825 GPRESSAVG: 559000 -0.197303 0.354636 0.340032 0.354636 -6.12035 0.0827912 0.340032 0.0827912 0.303825 ENERGY: 559000 2465.2909 736.4514 0.0000 0.0000 -56864.5194 -34091.0866 0.0000 0.0000 1715.3315 -86038.5323 315.1494 -86032.3939 -86028.4393 310.2874 -2.0497 -2.0497 55000000.0000 -2.0046 -2.0046 PRESSURE: 560000 0.273615 0.802336 1.06807 0.802336 -6.46705 0.278455 1.06807 0.278455 -1.19658 GPRESSURE: 560000 0.273615 0.802336 1.06807 0.802336 -6.46705 0.278455 1.06807 0.278455 -1.19658 PRESSAVG: 560000 0.106335 0.16861 0.549413 0.16861 -6.67466 0.160757 0.549413 0.160757 0.150451 GPRESSAVG: 560000 0.106335 0.16861 0.549413 0.16861 -6.67466 0.160757 0.549413 0.160757 0.150451 TIMING: 560000 CPU: 6613.62, 0.0119342/step Wall: 6688.02, 0.01203/step, 165.216 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 560000 2463.6229 727.5472 0.0000 0.0000 -56856.1570 -34088.4178 0.0000 0.0000 1707.1087 -86046.2960 313.6386 -86037.7951 -86041.5174 310.5786 -2.4633 -2.4633 55000000.0000 -2.1393 -2.1393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 560000 WRITING COORDINATES TO DCD FILE AT STEP 560000 WRITING COORDINATES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 560000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 561000 -0.618817 0.479733 0.309239 0.479733 -6.69856 0.311308 0.309239 0.311308 -0.551695 GPRESSURE: 561000 -0.618817 0.479733 0.309239 0.479733 -6.69856 0.311308 0.309239 0.311308 -0.551695 PRESSAVG: 561000 -0.0545711 -0.0737571 0.130888 -0.0737571 -6.66344 0.194878 0.130888 0.194878 0.0705399 GPRESSAVG: 561000 -0.0545711 -0.0737571 0.130888 -0.0737571 -6.66344 0.194878 0.130888 0.194878 0.0705399 ENERGY: 561000 2419.9432 741.6942 0.0000 0.0000 -56848.0556 -34053.4260 0.0000 0.0000 1664.2409 -86075.6033 305.7627 -86070.2427 -86060.9819 310.2757 -2.6230 -2.6230 55000000.0000 -2.2158 -2.2158 PRESSURE: 562000 -0.347061 0.424003 0.189019 0.424003 -6.13244 0.305996 0.189019 0.305996 1.3327 GPRESSURE: 562000 -0.347061 0.424003 0.189019 0.424003 -6.13244 0.305996 0.189019 0.305996 1.3327 PRESSAVG: 562000 -0.626698 -0.0413021 -0.115335 -0.0413021 -6.52018 0.26411 -0.115335 0.26411 0.212911 GPRESSAVG: 562000 -0.626698 -0.0413021 -0.115335 -0.0413021 -6.52018 0.26411 -0.115335 0.26411 0.212911 ENERGY: 562000 2461.3748 701.0647 0.0000 0.0000 -56925.4575 -34056.6463 0.0000 0.0000 1688.7870 -86130.8773 310.2725 -86122.1089 -86124.6202 310.8686 -1.7156 -1.7156 55000000.0000 -2.3113 -2.3113 PRESSURE: 563000 0.0962685 0.431238 0.4102 0.431238 -7.02675 0.461787 0.4102 0.461787 -0.0265089 GPRESSURE: 563000 0.0962685 0.431238 0.4102 0.431238 -7.02675 0.461787 0.4102 0.461787 -0.0265089 PRESSAVG: 563000 -0.243257 0.127023 -0.0560779 0.127023 -6.55968 0.12212 -0.0560779 0.12212 -0.108456 GPRESSAVG: 563000 -0.243257 0.127023 -0.0560779 0.127023 -6.55968 0.12212 -0.0560779 0.12212 -0.108456 ENERGY: 563000 2483.5595 733.7143 0.0000 0.0000 -56913.3387 -34069.8652 0.0000 0.0000 1699.4441 -86066.4859 312.2304 -86056.0412 -86066.8119 309.3965 -2.3190 -2.3190 55000000.0000 -2.3038 -2.3038 PRESSURE: 564000 -1.71322 -0.282692 0.295074 -0.282692 -6.72682 -0.322748 0.295074 -0.322748 0.558611 GPRESSURE: 564000 -1.71322 -0.282692 0.295074 -0.282692 -6.72682 -0.322748 0.295074 -0.322748 0.558611 PRESSAVG: 564000 -0.0692795 0.376436 0.0583332 0.376436 -6.48584 0.0562607 0.0583332 0.0562607 0.15197 GPRESSAVG: 564000 -0.0692795 0.376436 0.0583332 0.376436 -6.48584 0.0562607 0.0583332 0.0562607 0.15197 ENERGY: 564000 2473.8207 740.2535 0.0000 0.0000 -56836.2510 -34156.5996 0.0000 0.0000 1687.2952 -86091.4811 309.9984 -86084.1052 -86084.3035 309.5953 -2.6271 -2.6271 55000000.0000 -2.1344 -2.1344 PRESSURE: 565000 1.02807 0.935123 -1.3665 0.935123 -6.3706 1.06949 -1.3665 1.06949 -0.704043 GPRESSURE: 565000 1.02807 0.935123 -1.3665 0.935123 -6.3706 1.06949 -1.3665 1.06949 -0.704043 PRESSAVG: 565000 -0.21122 0.38341 -0.0651281 0.38341 -6.32298 0.106415 -0.0651281 0.106415 -0.0794689 GPRESSAVG: 565000 -0.21122 0.38341 -0.0651281 0.38341 -6.32298 0.106415 -0.0651281 0.106415 -0.0794689 ENERGY: 565000 2514.9066 725.4311 0.0000 0.0000 -56922.8885 -34065.7601 0.0000 0.0000 1676.9568 -86071.3541 308.0990 -86057.6843 -86080.4476 310.0593 -2.0155 -2.0155 55000000.0000 -2.2046 -2.2046 PRESSURE: 566000 1.71757 1.06193 0.298825 1.06193 -6.07863 0.916098 0.298825 0.916098 -0.446869 GPRESSURE: 566000 1.71757 1.06193 0.298825 1.06193 -6.07863 0.916098 0.298825 0.916098 -0.446869 PRESSAVG: 566000 0.867131 0.575587 -0.152333 0.575587 -6.31869 -0.0518912 -0.152333 -0.0518912 -0.222515 GPRESSAVG: 566000 0.867131 0.575587 -0.152333 0.575587 -6.31869 -0.0518912 -0.152333 -0.0518912 -0.222515 ENERGY: 566000 2380.6062 747.0267 0.0000 0.0000 -56847.5648 -34055.7887 0.0000 0.0000 1666.3421 -86109.3783 306.1488 -86097.9444 -86112.2284 309.6184 -1.6026 -1.6026 55000000.0000 -1.8914 -1.8914 PRESSURE: 567000 -0.308322 0.948274 0.527783 0.948274 -7.62369 0.421982 0.527783 0.421982 -1.61766 GPRESSURE: 567000 -0.308322 0.948274 0.527783 0.948274 -7.62369 0.421982 0.527783 0.421982 -1.61766 PRESSAVG: 567000 0.532675 0.531305 -0.232588 0.531305 -6.2505 0.161914 -0.232588 0.161914 0.254665 GPRESSAVG: 567000 0.532675 0.531305 -0.232588 0.531305 -6.2505 0.161914 -0.232588 0.161914 0.254665 ENERGY: 567000 2393.6668 758.9732 0.0000 0.0000 -56800.1691 -34067.0093 0.0000 0.0000 1647.6262 -86066.9122 302.7102 -86056.9051 -86066.7596 310.6449 -3.1832 -3.1832 55000000.0000 -1.8211 -1.8211 PRESSURE: 568000 1.23468 -0.187056 0.195702 -0.187056 -5.15376 -0.134573 0.195702 -0.134573 0.717548 GPRESSURE: 568000 1.23468 -0.187056 0.195702 -0.187056 -5.15376 -0.134573 0.195702 -0.134573 0.717548 PRESSAVG: 568000 0.479488 0.585377 -0.0588652 0.585377 -6.49913 0.183451 -0.0588652 0.183451 -0.041443 GPRESSAVG: 568000 0.479488 0.585377 -0.0588652 0.585377 -6.49913 0.183451 -0.0588652 0.183451 -0.041443 ENERGY: 568000 2499.5656 722.7366 0.0000 0.0000 -56803.2959 -34118.6542 0.0000 0.0000 1745.0553 -85954.5926 320.6104 -85954.8177 -85926.0517 310.6349 -1.0672 -1.0672 55000000.0000 -2.0204 -2.0204 PRESSURE: 569000 -0.0419957 0.595528 -0.0333015 0.595528 -7.07336 0.325395 -0.0333015 0.325395 0.223336 GPRESSURE: 569000 -0.0419957 0.595528 -0.0333015 0.595528 -7.07336 0.325395 -0.0333015 0.325395 0.223336 PRESSAVG: 569000 -0.343422 0.0786201 -0.100868 0.0786201 -6.8611 0.34532 -0.100868 0.34532 -0.320071 GPRESSAVG: 569000 -0.343422 0.0786201 -0.100868 0.0786201 -6.8611 0.34532 -0.100868 0.34532 -0.320071 ENERGY: 569000 2445.1637 739.8047 0.0000 0.0000 -56819.8119 -34108.5858 0.0000 0.0000 1681.8691 -86061.5602 309.0015 -86060.4686 -86036.3608 310.0403 -2.2973 -2.2973 55000000.0000 -2.5082 -2.5082 PRESSURE: 570000 0.611995 0.0559612 -0.310495 0.0559612 -6.03018 0.076096 -0.310495 0.076096 0.295953 GPRESSURE: 570000 0.611995 0.0559612 -0.310495 0.0559612 -6.03018 0.076096 -0.310495 0.076096 0.295953 PRESSAVG: 570000 -0.024763 0.187619 -0.266002 0.187619 -6.12688 0.541188 -0.266002 0.541188 0.0212261 GPRESSAVG: 570000 -0.024763 0.187619 -0.266002 0.187619 -6.12688 0.541188 -0.266002 0.541188 0.0212261 TIMING: 570000 CPU: 6733.3, 0.0119677/step Wall: 6809.06, 0.0121044/step, 166.203 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 570000 2419.4492 747.9655 0.0000 0.0000 -56843.7849 -34129.7626 0.0000 0.0000 1701.3652 -86104.7676 312.5834 -86093.3742 -86108.3126 310.8760 -1.7074 -1.7074 55000000.0000 -2.0435 -2.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING COORDINATES TO DCD FILE AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 571000 -0.765137 -0.405323 -0.535587 -0.405323 -6.70992 1.03118 -0.535587 1.03118 -1.02472 GPRESSURE: 571000 -0.765137 -0.405323 -0.535587 -0.405323 -6.70992 1.03118 -0.535587 1.03118 -1.02472 PRESSAVG: 571000 0.157679 0.203423 -0.470392 0.203423 -6.17127 0.600683 -0.470392 0.600683 -0.131968 GPRESSAVG: 571000 0.157679 0.203423 -0.470392 0.203423 -6.17127 0.600683 -0.470392 0.600683 -0.131968 ENERGY: 571000 2387.3646 746.9433 0.0000 0.0000 -56789.9199 -34105.2000 0.0000 0.0000 1659.3856 -86101.4264 304.8707 -86090.0349 -86104.0624 309.5047 -2.8333 -2.8333 55000000.0000 -2.0485 -2.0485 PRESSURE: 572000 0.150817 0.135309 -0.0897819 0.135309 -5.45927 0.546889 -0.0897819 0.546889 1.05988 GPRESSURE: 572000 0.150817 0.135309 -0.0897819 0.135309 -5.45927 0.546889 -0.0897819 0.546889 1.05988 PRESSAVG: 572000 -0.727624 0.46511 -0.192948 0.46511 -6.60437 0.243517 -0.192948 0.243517 0.101168 GPRESSAVG: 572000 -0.727624 0.46511 -0.192948 0.46511 -6.60437 0.243517 -0.192948 0.243517 0.101168 ENERGY: 572000 2434.2486 711.3488 0.0000 0.0000 -56916.5648 -34008.9275 0.0000 0.0000 1649.6681 -86130.2268 303.0853 -86122.7081 -86121.2518 309.5729 -1.4162 -1.4162 55000000.0000 -2.4103 -2.4103 PRESSURE: 573000 0.00260675 -0.119583 -0.378179 -0.119583 -6.23914 -0.190177 -0.378179 -0.190177 -0.743276 GPRESSURE: 573000 0.00260675 -0.119583 -0.378179 -0.119583 -6.23914 -0.190177 -0.378179 -0.190177 -0.743276 PRESSAVG: 573000 -0.367346 0.313119 -0.330446 0.313119 -6.54666 0.0693981 -0.330446 0.0693981 0.0608509 GPRESSAVG: 573000 -0.367346 0.313119 -0.330446 0.313119 -6.54666 0.0693981 -0.330446 0.0693981 0.0608509 ENERGY: 573000 2426.8101 753.2080 0.0000 0.0000 -56776.4944 -34180.3715 0.0000 0.0000 1677.0111 -86099.8368 308.1089 -86087.3944 -86106.0885 310.1793 -2.3266 -2.3266 55000000.0000 -2.2844 -2.2844 PRESSURE: 574000 0.230249 0.531145 0.48038 0.531145 -6.49877 0.684273 0.48038 0.684273 -0.467352 GPRESSURE: 574000 0.230249 0.531145 0.48038 0.531145 -6.49877 0.684273 0.48038 0.684273 -0.467352 PRESSAVG: 574000 -0.33947 0.490138 0.0503717 0.490138 -6.29157 0.0214079 0.0503717 0.0214079 0.167938 GPRESSAVG: 574000 -0.33947 0.490138 0.0503717 0.490138 -6.29157 0.0214079 0.0503717 0.0214079 0.167938 ENERGY: 574000 2484.9042 761.6974 0.0000 0.0000 -56854.3136 -34157.0045 0.0000 0.0000 1798.1427 -85966.5737 330.3639 -85966.3782 -85941.6933 309.4872 -2.2453 -2.2453 55000000.0000 -2.1544 -2.1544 PRESSURE: 575000 0.724031 0.845056 0.34522 0.845056 -6.36642 0.189573 0.34522 0.189573 -1.02695 GPRESSURE: 575000 0.724031 0.845056 0.34522 0.845056 -6.36642 0.189573 0.34522 0.189573 -1.02695 PRESSAVG: 575000 0.118222 0.404285 0.30174 0.404285 -5.97837 -0.103546 0.30174 -0.103546 0.567374 GPRESSAVG: 575000 0.118222 0.404285 0.30174 0.404285 -5.97837 -0.103546 0.30174 -0.103546 0.567374 ENERGY: 575000 2440.0504 734.3267 0.0000 0.0000 -56801.3311 -34098.5768 0.0000 0.0000 1665.7407 -86059.7901 306.0383 -86054.9633 -86045.2696 310.1885 -2.2231 -2.2231 55000000.0000 -1.7643 -1.7643 PRESSURE: 576000 0.242377 -0.156859 -0.157454 -0.156859 -6.50465 0.126616 -0.157454 0.126616 1.26092 GPRESSURE: 576000 0.242377 -0.156859 -0.157454 -0.156859 -6.50465 0.126616 -0.157454 0.126616 1.26092 PRESSAVG: 576000 0.499092 0.347208 0.22972 0.347208 -6.72011 -0.115909 0.22972 -0.115909 0.273779 GPRESSAVG: 576000 0.499092 0.347208 0.22972 0.347208 -6.72011 -0.115909 0.22972 -0.115909 0.273779 ENERGY: 576000 2483.9327 778.4865 0.0000 0.0000 -57006.2397 -34067.8529 0.0000 0.0000 1768.5721 -86043.1013 324.9310 -86033.4637 -86048.1882 310.5771 -1.6671 -1.6671 55000000.0000 -1.9824 -1.9824 PRESSURE: 577000 1.53553 1.24125 0.392918 1.24125 -6.54438 -0.413049 0.392918 -0.413049 -0.951569 GPRESSURE: 577000 1.53553 1.24125 0.392918 1.24125 -6.54438 -0.413049 0.392918 -0.413049 -0.951569 PRESSAVG: 577000 0.351131 0.171448 -0.115427 0.171448 -6.75025 0.341817 -0.115427 0.341817 0.458414 GPRESSAVG: 577000 0.351131 0.171448 -0.115427 0.171448 -6.75025 0.341817 -0.115427 0.341817 0.458414 ENERGY: 577000 2500.7331 766.3642 0.0000 0.0000 -56985.6558 -34115.5496 0.0000 0.0000 1692.9796 -86141.1285 311.0428 -86139.4216 -86118.4204 310.2443 -1.9868 -1.9868 55000000.0000 -1.9802 -1.9802 PRESSURE: 578000 -0.225838 0.385681 1.14235 0.385681 -6.60551 -0.00682727 1.14235 -0.00682727 1.25959 GPRESSURE: 578000 -0.225838 0.385681 1.14235 0.385681 -6.60551 -0.00682727 1.14235 -0.00682727 1.25959 PRESSAVG: 578000 0.186122 0.658649 0.123159 0.658649 -6.26552 0.0574788 0.123159 0.0574788 0.265275 GPRESSAVG: 578000 0.186122 0.658649 0.123159 0.658649 -6.26552 0.0574788 0.123159 0.0574788 0.265275 ENERGY: 578000 2483.5469 726.3010 0.0000 0.0000 -56842.7290 -34263.7541 0.0000 0.0000 1667.4743 -86229.1609 306.3568 -86221.0182 -86221.9290 309.4899 -1.8573 -1.8573 55000000.0000 -1.9380 -1.9380 PRESSURE: 579000 0.105132 0.870336 -0.427651 0.870336 -5.47071 0.117119 -0.427651 0.117119 0.0564184 GPRESSURE: 579000 0.105132 0.870336 -0.427651 0.870336 -5.47071 0.117119 -0.427651 0.117119 0.0564184 PRESSAVG: 579000 0.482763 0.333527 0.00360066 0.333527 -6.36155 0.0993363 0.00360066 0.0993363 -0.144785 GPRESSAVG: 579000 0.482763 0.333527 0.00360066 0.333527 -6.36155 0.0993363 0.00360066 0.0993363 -0.144785 ENERGY: 579000 2470.4249 717.9536 0.0000 0.0000 -57055.9178 -34096.5311 0.0000 0.0000 1674.4331 -86289.6372 307.6353 -86278.4413 -86290.8353 310.6747 -1.7697 -1.7697 55000000.0000 -2.0079 -2.0079 PRESSURE: 580000 0.21464 1.12201 -0.642057 1.12201 -4.69362 -0.260225 -0.642057 -0.260225 0.232341 GPRESSURE: 580000 0.21464 1.12201 -0.642057 1.12201 -4.69362 -0.260225 -0.642057 -0.260225 0.232341 PRESSAVG: 580000 0.856545 0.080313 -0.412991 0.080313 -6.33227 -0.250442 -0.412991 -0.250442 -0.0963893 GPRESSAVG: 580000 0.856545 0.080313 -0.412991 0.080313 -6.33227 -0.250442 -0.412991 -0.250442 -0.0963893 TIMING: 580000 CPU: 6852.69, 0.0119397/step Wall: 6929.41, 0.0120342/step, 165.206 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 2445.8282 739.6737 0.0000 0.0000 -56935.9562 -34171.3793 0.0000 0.0000 1750.9227 -86170.9109 321.6884 -86168.5244 -86149.5769 309.7513 -1.4155 -1.4155 55000000.0000 -1.8574 -1.8574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 580000 WRITING COORDINATES TO DCD FILE AT STEP 580000 WRITING COORDINATES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 581000 0.460012 -0.571129 0.636148 -0.571129 -4.97371 0.199696 0.636148 0.199696 0.221519 GPRESSURE: 581000 0.460012 -0.571129 0.636148 -0.571129 -4.97371 0.199696 0.636148 0.199696 0.221519 PRESSAVG: 581000 0.975997 0.0631301 0.182704 0.0631301 -5.73225 -0.0639487 0.182704 -0.0639487 0.17969 GPRESSAVG: 581000 0.975997 0.0631301 0.182704 0.0631301 -5.73225 -0.0639487 0.182704 -0.0639487 0.17969 ENERGY: 581000 2479.5078 745.1441 0.0000 0.0000 -57083.9065 -34036.5465 0.0000 0.0000 1691.1628 -86204.6382 310.7090 -86198.3047 -86194.1555 310.1898 -1.4307 -1.4307 55000000.0000 -1.5255 -1.5255 PRESSURE: 582000 -0.00683801 1.34347 0.109583 1.34347 -5.60549 0.206802 0.109583 0.206802 0.654792 GPRESSURE: 582000 -0.00683801 1.34347 0.109583 1.34347 -5.60549 0.206802 0.109583 0.206802 0.654792 PRESSAVG: 582000 0.740277 0.264712 0.299654 0.264712 -5.51884 -0.136228 0.299654 -0.136228 0.691597 GPRESSAVG: 582000 0.740277 0.264712 0.299654 0.264712 -5.51884 -0.136228 0.299654 -0.136228 0.691597 ENERGY: 582000 2501.4674 769.8534 0.0000 0.0000 -56975.8923 -34126.5705 0.0000 0.0000 1749.1186 -86082.0233 321.3569 -86074.6080 -86078.0455 309.1647 -1.6525 -1.6525 55000000.0000 -1.3623 -1.3623 PRESSURE: 583000 -1.21203 0.672121 -0.389754 0.672121 -5.17988 0.457203 -0.389754 0.457203 1.23719 GPRESSURE: 583000 -1.21203 0.672121 -0.389754 0.672121 -5.17988 0.457203 -0.389754 0.457203 1.23719 PRESSAVG: 583000 -0.17741 0.372554 -0.220663 0.372554 -6.27781 -0.351701 -0.220663 -0.351701 -0.137883 GPRESSAVG: 583000 -0.17741 0.372554 -0.220663 0.372554 -6.27781 -0.351701 -0.220663 -0.351701 -0.137883 ENERGY: 583000 2444.5190 735.4104 0.0000 0.0000 -57141.6275 -34052.8242 0.0000 0.0000 1735.6780 -86278.8444 318.8875 -86273.5531 -86267.3460 309.9601 -1.7182 -1.7182 55000000.0000 -2.1977 -2.1977 PRESSURE: 584000 0.388141 0.279061 -0.587423 0.279061 -5.0479 0.626592 -0.587423 0.626592 -0.67637 GPRESSURE: 584000 0.388141 0.279061 -0.587423 0.279061 -5.0479 0.626592 -0.587423 0.626592 -0.67637 PRESSAVG: 584000 -0.241593 0.193582 -0.284563 0.193582 -5.55435 0.0788883 -0.284563 0.0788883 0.411599 GPRESSAVG: 584000 -0.241593 0.193582 -0.284563 0.193582 -5.55435 0.0788883 -0.284563 0.0788883 0.411599 ENERGY: 584000 2519.8328 721.2142 0.0000 0.0000 -57128.5660 -34154.5174 0.0000 0.0000 1731.8787 -86310.1577 318.1895 -86307.9402 -86288.4424 310.5026 -1.7787 -1.7787 55000000.0000 -1.7948 -1.7948 PRESSURE: 585000 -1.35124 0.553127 -0.302914 0.553127 -6.04778 0.408602 -0.302914 0.408602 -0.903437 GPRESSURE: 585000 -1.35124 0.553127 -0.302914 0.553127 -6.04778 0.408602 -0.302914 0.408602 -0.903437 PRESSAVG: 585000 0.46536 0.0445105 0.106951 0.0445105 -5.49553 0.0128616 0.106951 0.0128616 0.428802 GPRESSAVG: 585000 0.46536 0.0445105 0.106951 0.0445105 -5.49553 0.0128616 0.106951 0.0128616 0.428802 ENERGY: 585000 2424.1026 740.6399 0.0000 0.0000 -57203.0014 -34011.5692 0.0000 0.0000 1749.5342 -86300.2939 321.4332 -86300.7311 -86272.4646 309.5625 -2.7675 -2.7675 55000000.0000 -1.5338 -1.5338 PRESSURE: 586000 -0.846757 0.0185546 -0.233614 0.0185546 -6.10623 -0.320795 -0.233614 -0.320795 0.700962 GPRESSURE: 586000 -0.846757 0.0185546 -0.233614 0.0185546 -6.10623 -0.320795 -0.233614 -0.320795 0.700962 PRESSAVG: 586000 -0.0147025 0.175693 -0.0186595 0.175693 -6.15506 -0.0367507 -0.0186595 -0.0367507 0.200808 GPRESSAVG: 586000 -0.0147025 0.175693 -0.0186595 0.175693 -6.15506 -0.0367507 -0.0186595 -0.0367507 0.200808 ENERGY: 586000 2483.1899 730.3035 0.0000 0.0000 -57119.0654 -34117.2545 0.0000 0.0000 1688.8880 -86333.9384 310.2910 -86331.5353 -86312.0120 310.1547 -2.0840 -2.0840 55000000.0000 -1.9897 -1.9897 PRESSURE: 587000 0.219855 -0.159816 0.120948 -0.159816 -4.84048 0.699738 0.120948 0.699738 0.838775 GPRESSURE: 587000 0.219855 -0.159816 0.120948 -0.159816 -4.84048 0.699738 0.120948 0.699738 0.838775 PRESSAVG: 587000 -0.480074 -0.00556161 0.0353633 -0.00556161 -6.10191 0.165304 0.0353633 0.165304 0.271036 GPRESSAVG: 587000 -0.480074 -0.00556161 0.0353633 -0.00556161 -6.10191 0.165304 0.0353633 0.165304 0.271036 ENERGY: 587000 2515.5343 740.0649 0.0000 0.0000 -57224.4517 -34064.5720 0.0000 0.0000 1688.2331 -86345.1914 310.1707 -86332.3547 -86354.5821 310.2344 -1.2606 -1.2606 55000000.0000 -2.1036 -2.1036 PRESSURE: 588000 -1.1076 0.60423 -0.254986 0.60423 -6.58785 0.569632 -0.254986 0.569632 -1.16811 GPRESSURE: 588000 -1.1076 0.60423 -0.254986 0.60423 -6.58785 0.569632 -0.254986 0.569632 -1.16811 PRESSAVG: 588000 -0.44732 -0.10585 0.0453279 -0.10585 -5.6587 0.254247 0.0453279 0.254247 -0.0360236 GPRESSAVG: 588000 -0.44732 -0.10585 0.0453279 -0.10585 -5.6587 0.254247 0.0453279 0.254247 -0.0360236 ENERGY: 588000 2494.2625 726.6217 0.0000 0.0000 -57101.8334 -34094.3958 0.0000 0.0000 1654.9699 -86320.3751 304.0594 -86310.1799 -86320.7353 310.5592 -2.9545 -2.9545 55000000.0000 -2.0473 -2.0473 PRESSURE: 589000 1.44331 0.233691 -0.121267 0.233691 -5.22475 0.161702 -0.121267 0.161702 1.14663 GPRESSURE: 589000 1.44331 0.233691 -0.121267 0.233691 -5.22475 0.161702 -0.121267 0.161702 1.14663 PRESSAVG: 589000 0.452635 0.172659 -0.0508193 0.172659 -5.96299 0.439948 -0.0508193 0.439948 -0.0987737 GPRESSAVG: 589000 0.452635 0.172659 -0.0508193 0.172659 -5.96299 0.439948 -0.0508193 0.439948 -0.0987737 ENERGY: 589000 2466.2820 730.6340 0.0000 0.0000 -57241.6763 -33986.7982 0.0000 0.0000 1716.4863 -86315.0722 315.3615 -86305.1644 -86314.7588 311.0977 -0.8783 -0.8783 55000000.0000 -1.8697 -1.8697 PRESSURE: 590000 1.74395 0.451078 -0.228209 0.451078 -5.49428 -0.590884 -0.228209 -0.590884 -0.922836 GPRESSURE: 590000 1.74395 0.451078 -0.228209 0.451078 -5.49428 -0.590884 -0.228209 -0.590884 -0.922836 PRESSAVG: 590000 0.718218 0.037846 0.0826036 0.037846 -6.00291 0.0429502 0.0826036 0.0429502 0.0999061 GPRESSAVG: 590000 0.718218 0.037846 0.0826036 0.037846 -6.00291 0.0429502 0.0826036 0.0429502 0.0999061 TIMING: 590000 CPU: 6972.41, 0.0119712/step Wall: 7050.57, 0.0121162/step, 166.299 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 590000 2508.3760 722.3191 0.0000 0.0000 -57178.7011 -34066.9166 0.0000 0.0000 1685.7936 -86329.1290 309.7225 -86320.3750 -86325.4339 309.6922 -1.5577 -1.5577 55000000.0000 -1.7283 -1.7283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 WRITING COORDINATES TO DCD FILE AT STEP 590000 WRITING COORDINATES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 591000 0.0949684 0.74686 0.414963 0.74686 -4.60547 -0.29059 0.414963 -0.29059 -0.55912 GPRESSURE: 591000 0.0949684 0.74686 0.414963 0.74686 -4.60547 -0.29059 0.414963 -0.29059 -0.55912 PRESSAVG: 591000 0.623405 0.466037 -0.142398 0.466037 -5.60091 -0.212755 -0.142398 -0.212755 0.0940392 GPRESSAVG: 591000 0.623405 0.466037 -0.142398 0.466037 -5.60091 -0.212755 -0.142398 -0.212755 0.0940392 ENERGY: 591000 2428.7077 751.9072 0.0000 0.0000 -57178.1098 -34027.9423 0.0000 0.0000 1761.8965 -86263.5407 323.7045 -86255.3063 -86259.7818 310.3480 -1.6899 -1.6899 55000000.0000 -1.6278 -1.6278 PRESSURE: 592000 -0.671624 -0.350333 0.245662 -0.350333 -5.42296 1.00583 0.245662 1.00583 0.764266 GPRESSURE: 592000 -0.671624 -0.350333 0.245662 -0.350333 -5.42296 1.00583 0.245662 1.00583 0.764266 PRESSAVG: 592000 -0.318756 0.388798 0.26693 0.388798 -5.44791 0.284419 0.26693 0.284419 -0.0549103 GPRESSAVG: 592000 -0.318756 0.388798 0.26693 0.388798 -5.44791 0.284419 0.26693 0.284419 -0.0549103 ENERGY: 592000 2467.3927 719.3688 0.0000 0.0000 -57085.8383 -34130.3417 0.0000 0.0000 1711.4759 -86317.9425 314.4410 -86311.9659 -86307.4171 310.0340 -1.7768 -1.7768 55000000.0000 -1.9405 -1.9405 PRESSURE: 593000 0.155518 0.230335 -1.08306 0.230335 -5.77582 0.411358 -1.08306 0.411358 0.674501 GPRESSURE: 593000 0.155518 0.230335 -1.08306 0.230335 -5.77582 0.411358 -1.08306 0.411358 0.674501 PRESSAVG: 593000 -0.136979 0.567128 -0.121048 0.567128 -5.52399 -0.0023947 -0.121048 -0.0023947 0.205899 GPRESSAVG: 593000 -0.136979 0.567128 -0.121048 0.567128 -5.52399 -0.0023947 -0.121048 -0.0023947 0.205899 ENERGY: 593000 2481.7621 735.1040 0.0000 0.0000 -57102.9526 -34191.5446 0.0000 0.0000 1663.6002 -86414.0310 305.6450 -86408.1689 -86398.9912 309.9484 -1.6486 -1.6486 55000000.0000 -1.8184 -1.8184 PRESSURE: 594000 2.34416 -0.586167 0.409382 -0.586167 -5.45403 -0.403285 0.409382 -0.403285 1.43541 GPRESSURE: 594000 2.34416 -0.586167 0.409382 -0.586167 -5.45403 -0.403285 0.409382 -0.403285 1.43541 PRESSAVG: 594000 0.902729 0.158432 -0.0163332 0.158432 -5.61907 0.0649589 -0.0163332 0.0649589 0.416063 GPRESSAVG: 594000 0.902729 0.158432 -0.0163332 0.158432 -5.61907 0.0649589 -0.0163332 0.0649589 0.416063 ENERGY: 594000 2496.7073 696.8451 0.0000 0.0000 -57136.3305 -34076.6192 0.0000 0.0000 1666.6812 -86352.7161 306.2111 -86345.9601 -86343.4934 309.9125 -0.5582 -0.5582 55000000.0000 -1.4334 -1.4334 PRESSURE: 595000 1.71246 0.363294 1.18582 0.363294 -3.52211 -0.111133 1.18582 -0.111133 0.335019 GPRESSURE: 595000 1.71246 0.363294 1.18582 0.363294 -3.52211 -0.111133 1.18582 -0.111133 0.335019 PRESSAVG: 595000 0.754972 0.441557 -0.109164 0.441557 -5.29944 -0.142699 -0.109164 -0.142699 0.00775041 GPRESSAVG: 595000 0.754972 0.441557 -0.109164 0.441557 -5.29944 -0.142699 -0.109164 -0.142699 0.00775041 ENERGY: 595000 2423.8400 732.7726 0.0000 0.0000 -57266.1098 -33936.0699 0.0000 0.0000 1662.3228 -86383.2443 305.4103 -86378.2652 -86366.9004 310.1802 -0.4915 -0.4915 55000000.0000 -1.5122 -1.5122 PRESSURE: 596000 1.79694 0.574114 -0.945006 0.574114 -6.38542 -0.294606 -0.945006 -0.294606 0.337422 GPRESSURE: 596000 1.79694 0.574114 -0.945006 0.574114 -6.38542 -0.294606 -0.945006 -0.294606 0.337422 PRESSAVG: 596000 1.12329 0.479292 -0.531383 0.479292 -5.24383 0.00265888 -0.531383 0.00265888 0.348213 GPRESSAVG: 596000 1.12329 0.479292 -0.531383 0.479292 -5.24383 0.00265888 -0.531383 0.00265888 0.348213 ENERGY: 596000 2453.5316 729.5932 0.0000 0.0000 -57050.6812 -34136.4042 0.0000 0.0000 1701.6316 -86302.3291 312.6323 -86294.6247 -86297.9247 309.8367 -1.4170 -1.4170 55000000.0000 -1.2574 -1.2574 PRESSURE: 597000 -0.922392 -0.27493 -0.138058 -0.27493 -6.79029 0.412317 -0.138058 0.412317 -0.877495 GPRESSURE: 597000 -0.922392 -0.27493 -0.138058 -0.27493 -6.79029 0.412317 -0.138058 0.412317 -0.877495 PRESSAVG: 597000 0.745934 0.489737 -0.259423 0.489737 -5.51139 -0.281645 -0.259423 -0.281645 0.117163 GPRESSAVG: 597000 0.745934 0.489737 -0.259423 0.489737 -5.51139 -0.281645 -0.259423 -0.281645 0.117163 ENERGY: 597000 2493.0684 754.0204 0.0000 0.0000 -57143.0740 -34111.9587 0.0000 0.0000 1656.0588 -86351.8852 304.2595 -86344.7864 -86342.3708 310.4084 -2.8634 -2.8634 55000000.0000 -1.5494 -1.5494 PRESSURE: 598000 1.50381 0.946026 -0.176956 0.946026 -5.32427 0.298928 -0.176956 0.298928 1.30746 GPRESSURE: 598000 1.50381 0.946026 -0.176956 0.946026 -5.32427 0.298928 -0.176956 0.298928 1.30746 PRESSAVG: 598000 0.567855 0.132602 0.0136592 0.132602 -5.7328 -0.205195 0.0136592 -0.205195 -0.469472 GPRESSAVG: 598000 0.567855 0.132602 0.0136592 0.132602 -5.7328 -0.205195 0.0136592 -0.205195 -0.469472 ENERGY: 598000 2418.3922 724.9415 0.0000 0.0000 -57056.5444 -34157.1079 0.0000 0.0000 1720.1136 -86350.2049 316.0279 -86353.6303 -86311.1419 309.9844 -0.8377 -0.8377 55000000.0000 -1.8781 -1.8781 PRESSURE: 599000 1.08461 0.462264 0.374524 0.462264 -5.05065 -1.43997 0.374524 -1.43997 1.06782 GPRESSURE: 599000 1.08461 0.462264 0.374524 0.462264 -5.05065 -1.43997 0.374524 -1.43997 1.06782 PRESSAVG: 599000 0.756872 0.538096 -0.156196 0.538096 -5.55883 -0.206276 -0.156196 -0.206276 0.221844 GPRESSAVG: 599000 0.756872 0.538096 -0.156196 0.538096 -5.55883 -0.206276 -0.156196 -0.206276 0.221844 ENERGY: 599000 2463.5983 721.3582 0.0000 0.0000 -57176.2829 -34066.3311 0.0000 0.0000 1731.6429 -86326.0146 318.1462 -86318.2947 -86320.4496 309.6748 -0.9661 -0.9661 55000000.0000 -1.5267 -1.5267 PRESSURE: 600000 0.0820738 -0.440766 -0.266584 -0.440766 -5.10386 -0.462604 -0.266584 -0.462604 -0.650795 GPRESSURE: 600000 0.0820738 -0.440766 -0.266584 -0.440766 -5.10386 -0.462604 -0.266584 -0.462604 -0.650795 PRESSAVG: 600000 -0.237785 0.245189 -0.151232 0.245189 -6.04429 -0.427565 -0.151232 -0.427565 0.145863 GPRESSAVG: 600000 -0.237785 0.245189 -0.151232 0.245189 -6.04429 -0.427565 -0.151232 -0.427565 0.145863 TIMING: 600000 CPU: 7091.68, 0.0119278/step Wall: 7170.9, 0.0120335/step, 165.13 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 600000 2419.7770 725.2154 0.0000 0.0000 -57141.3713 -34047.6553 0.0000 0.0000 1718.0086 -86326.0256 315.6412 -86324.9900 -86301.2770 310.3125 -1.8909 -1.8909 55000000.0000 -2.0454 -2.0454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 WRITING COORDINATES TO DCD FILE AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 601000 -1.88274 0.0666642 -1.08542 0.0666642 -6.95987 -0.361336 -1.08542 -0.361336 -0.901493 GPRESSURE: 601000 -1.88274 0.0666642 -1.08542 0.0666642 -6.95987 -0.361336 -1.08542 -0.361336 -0.901493 PRESSAVG: 601000 0.0767187 0.0923541 -0.250177 0.0923541 -5.94056 -0.228496 -0.250177 -0.228496 0.0889199 GPRESSAVG: 601000 0.0767187 0.0923541 -0.250177 0.0923541 -5.94056 -0.228496 -0.250177 -0.228496 0.0889199 ENERGY: 601000 2441.1749 707.9674 0.0000 0.0000 -57007.1932 -34175.2373 0.0000 0.0000 1685.3406 -86347.9477 309.6393 -86344.2648 -86329.8577 309.7126 -3.2480 -3.2480 55000000.0000 -1.9250 -1.9250 PRESSURE: 602000 -1.60988 0.666319 0.546948 0.666319 -6.10162 -0.501006 0.546948 -0.501006 -0.156364 GPRESSURE: 602000 -1.60988 0.666319 0.546948 0.666319 -6.10162 -0.501006 0.546948 -0.501006 -0.156364 PRESSAVG: 602000 -0.62063 0.250806 -0.199632 0.250806 -6.17756 -0.539334 -0.199632 -0.539334 -0.394149 GPRESSAVG: 602000 -0.62063 0.250806 -0.199632 0.250806 -6.17756 -0.539334 -0.199632 -0.539334 -0.394149 ENERGY: 602000 2472.3403 737.6490 0.0000 0.0000 -57145.0289 -34061.6179 0.0000 0.0000 1663.3553 -86333.3021 305.6000 -86323.1586 -86334.9873 309.8656 -2.6226 -2.6226 55000000.0000 -2.3974 -2.3974 PRESSURE: 603000 -0.122454 0.336069 0.166179 0.336069 -5.84697 -0.104648 0.166179 -0.104648 -1.36417 GPRESSURE: 603000 -0.122454 0.336069 0.166179 0.336069 -5.84697 -0.104648 0.166179 -0.104648 -1.36417 PRESSAVG: 603000 0.333855 -0.073465 -0.128529 -0.073465 -5.9586 -0.275981 -0.128529 -0.275981 -0.0222717 GPRESSAVG: 603000 0.333855 -0.073465 -0.128529 -0.073465 -5.9586 -0.275981 -0.128529 -0.275981 -0.0222717 ENERGY: 603000 2433.8636 710.5303 0.0000 0.0000 -57130.2785 -34046.4641 0.0000 0.0000 1692.0524 -86340.2962 310.8724 -86327.6359 -86348.9509 309.9793 -2.4445 -2.4445 55000000.0000 -1.8823 -1.8823 PRESSURE: 604000 2.0564 0.0484251 0.0546139 0.0484251 -5.86535 -0.587258 0.0546139 -0.587258 -0.084665 GPRESSURE: 604000 2.0564 0.0484251 0.0546139 0.0484251 -5.86535 -0.587258 0.0546139 -0.587258 -0.084665 PRESSAVG: 604000 0.0392872 -0.00111779 -0.0490953 -0.00111779 -6.19078 -0.110506 -0.0490953 -0.110506 -0.176568 GPRESSAVG: 604000 0.0392872 -0.00111779 -0.0490953 -0.00111779 -6.19078 -0.110506 -0.0490953 -0.110506 -0.176568 ENERGY: 604000 2492.4763 730.9136 0.0000 0.0000 -57171.4848 -34026.6066 0.0000 0.0000 1650.8705 -86323.8311 303.3062 -86312.4238 -86329.3599 309.5094 -1.2979 -1.2979 55000000.0000 -2.1094 -2.1094 PRESSURE: 605000 -0.190352 -0.62004 0.196015 -0.62004 -4.53148 -1.13476 0.196015 -1.13476 -0.425911 GPRESSURE: 605000 -0.190352 -0.62004 0.196015 -0.62004 -4.53148 -1.13476 0.196015 -1.13476 -0.425911 PRESSAVG: 605000 0.493564 -0.166397 -0.227021 -0.166397 -5.42276 -0.177176 -0.227021 -0.177176 0.0327903 GPRESSAVG: 605000 0.493564 -0.166397 -0.227021 -0.166397 -5.42276 -0.177176 -0.227021 -0.177176 0.0327903 ENERGY: 605000 2455.2910 705.3774 0.0000 0.0000 -57155.5655 -34007.7838 0.0000 0.0000 1684.7452 -86317.9357 309.5299 -86304.3819 -86328.1337 310.7647 -1.7159 -1.7159 55000000.0000 -1.6321 -1.6321 PRESSURE: 606000 1.53104 -0.318619 -0.402258 -0.318619 -6.27625 -0.851865 -0.402258 -0.851865 0.582783 GPRESSURE: 606000 1.53104 -0.318619 -0.402258 -0.318619 -6.27625 -0.851865 -0.402258 -0.851865 0.582783 PRESSAVG: 606000 0.432376 -0.0911994 -0.159734 -0.0911994 -5.91037 -0.252612 -0.159734 -0.252612 0.338955 GPRESSAVG: 606000 0.432376 -0.0911994 -0.159734 -0.0911994 -5.91037 -0.252612 -0.159734 -0.252612 0.338955 ENERGY: 606000 2426.8864 716.6064 0.0000 0.0000 -57250.1099 -34075.5633 0.0000 0.0000 1702.2566 -86479.9237 312.7472 -86473.1952 -86471.6137 309.2444 -1.3875 -1.3875 55000000.0000 -1.7130 -1.7130 PRESSURE: 607000 -0.334789 0.471035 -0.231541 0.471035 -5.63295 -0.322436 -0.231541 -0.322436 -0.881081 GPRESSURE: 607000 -0.334789 0.471035 -0.231541 0.471035 -5.63295 -0.322436 -0.231541 -0.322436 -0.881081 PRESSAVG: 607000 0.601444 -0.0961177 0.089565 -0.0961177 -6.2409 0.0220053 0.089565 0.0220053 0.181927 GPRESSAVG: 607000 0.601444 -0.0961177 0.089565 -0.0961177 -6.2409 0.0220053 0.089565 0.0220053 0.181927 ENERGY: 607000 2452.6549 752.0163 0.0000 0.0000 -57207.8742 -34136.8214 0.0000 0.0000 1703.0127 -86437.0117 312.8861 -86432.4518 -86421.5851 310.2466 -2.2829 -2.2829 55000000.0000 -1.8192 -1.8192 PRESSURE: 608000 -0.37274 -0.306108 0.824863 -0.306108 -5.55213 -0.555626 0.824863 -0.555626 0.683327 GPRESSURE: 608000 -0.37274 -0.306108 0.824863 -0.306108 -5.55213 -0.555626 0.824863 -0.555626 0.683327 PRESSAVG: 608000 0.43474 0.114721 0.281961 0.114721 -5.72804 -0.317931 0.281961 -0.317931 0.156243 GPRESSAVG: 608000 0.43474 0.114721 0.281961 0.114721 -5.72804 -0.317931 0.281961 -0.317931 0.156243 ENERGY: 608000 2486.7749 737.6445 0.0000 0.0000 -57306.1070 -34071.6140 0.0000 0.0000 1700.5971 -86452.7045 312.4423 -86452.6023 -86424.4440 310.3270 -1.7472 -1.7472 55000000.0000 -1.7124 -1.7124 PRESSURE: 609000 1.39029 0.328111 0.133606 0.328111 -5.17399 -0.765425 0.133606 -0.765425 0.764938 GPRESSURE: 609000 1.39029 0.328111 0.133606 0.328111 -5.17399 -0.765425 0.133606 -0.765425 0.764938 PRESSAVG: 609000 0.318423 0.167538 0.149572 0.167538 -5.7419 -0.463031 0.149572 -0.463031 0.00922054 GPRESSAVG: 609000 0.318423 0.167538 0.149572 0.167538 -5.7419 -0.463031 0.149572 -0.463031 0.00922054 ENERGY: 609000 2450.1208 718.5700 0.0000 0.0000 -57281.2032 -34082.0244 0.0000 0.0000 1694.6882 -86499.8486 311.3567 -86494.2257 -86487.2703 309.5327 -1.0063 -1.0063 55000000.0000 -1.8048 -1.8048 PRESSURE: 610000 1.34841 -0.667864 1.0711 -0.667864 -5.30284 -0.153037 1.0711 -0.153037 0.879752 GPRESSURE: 610000 1.34841 -0.667864 1.0711 -0.667864 -5.30284 -0.153037 1.0711 -0.153037 0.879752 PRESSAVG: 610000 1.11307 0.109289 0.124773 0.109289 -5.84504 -0.418842 0.124773 -0.418842 -0.0338931 GPRESSAVG: 610000 1.11307 0.109289 0.124773 0.109289 -5.84504 -0.418842 0.124773 -0.418842 -0.0338931 TIMING: 610000 CPU: 7211.07, 0.0119385/step Wall: 7291.56, 0.0120659/step, 165.541 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 610000 2435.7426 757.9751 0.0000 0.0000 -57401.4515 -34036.4623 0.0000 0.0000 1676.3088 -86567.8873 307.9799 -86564.2014 -86547.6209 310.0049 -1.0249 -1.0249 55000000.0000 -1.5886 -1.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 610000 WRITING COORDINATES TO DCD FILE AT STEP 610000 WRITING COORDINATES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 611000 0.54082 -0.0736338 -1.02933 -0.0736338 -5.25265 0.312942 -1.02933 0.312942 -0.814648 GPRESSURE: 611000 0.54082 -0.0736338 -1.02933 -0.0736338 -5.25265 0.312942 -1.02933 0.312942 -0.814648 PRESSAVG: 611000 0.810474 -0.252556 -0.0351471 -0.252556 -5.57137 0.0533215 -0.0351471 0.0533215 0.125797 GPRESSAVG: 611000 0.810474 -0.252556 -0.0351471 -0.252556 -5.57137 0.0533215 -0.0351471 0.0533215 0.125797 ENERGY: 611000 2485.1728 752.4155 0.0000 0.0000 -57353.2375 -34033.3152 0.0000 0.0000 1649.9269 -86499.0375 303.1329 -86489.7108 -86495.8594 309.6734 -1.8422 -1.8422 55000000.0000 -1.5450 -1.5450 PRESSURE: 612000 1.45283 -0.222022 -0.621791 -0.222022 -6.27401 -0.240531 -0.621791 -0.240531 0.633692 GPRESSURE: 612000 1.45283 -0.222022 -0.621791 -0.222022 -6.27401 -0.240531 -0.621791 -0.240531 0.633692 PRESSAVG: 612000 1.2828 -0.461316 -0.342851 -0.461316 -6.016 -0.328708 -0.342851 -0.328708 -0.291806 GPRESSAVG: 612000 1.2828 -0.461316 -0.342851 -0.461316 -6.016 -0.328708 -0.342851 -0.328708 -0.291806 ENERGY: 612000 2475.9101 716.8876 0.0000 0.0000 -57291.0880 -34049.8561 0.0000 0.0000 1707.3872 -86440.7592 313.6898 -86435.7361 -86427.2522 310.5134 -1.3958 -1.3958 55000000.0000 -1.6750 -1.6750 PRESSURE: 613000 1.28594 -0.641338 -0.442045 -0.641338 -5.72458 -0.526709 -0.442045 -0.526709 0.44038 GPRESSURE: 613000 1.28594 -0.641338 -0.442045 -0.641338 -5.72458 -0.526709 -0.442045 -0.526709 0.44038 PRESSAVG: 613000 0.9017 -0.578467 -0.278605 -0.578467 -5.73726 -0.00461416 -0.278605 -0.00461416 -0.132315 GPRESSAVG: 613000 0.9017 -0.578467 -0.278605 -0.578467 -5.73726 -0.00461416 -0.278605 -0.00461416 -0.132315 ENERGY: 613000 2445.1116 745.1715 0.0000 0.0000 -57348.5113 -34050.6940 0.0000 0.0000 1666.3217 -86542.6006 306.1450 -86529.7297 -86548.0995 310.4176 -1.3328 -1.3328 55000000.0000 -1.6560 -1.6560 PRESSURE: 614000 0.801879 -0.129067 -0.42061 -0.129067 -5.50084 0.0970551 -0.42061 0.0970551 0.306269 GPRESSURE: 614000 0.801879 -0.129067 -0.42061 -0.129067 -5.50084 0.0970551 -0.42061 0.0970551 0.306269 PRESSAVG: 614000 1.04826 -0.0799218 -0.0923323 -0.0799218 -5.8269 -0.0182174 -0.0923323 -0.0182174 -0.0189105 GPRESSAVG: 614000 1.04826 -0.0799218 -0.0923323 -0.0799218 -5.8269 -0.0182174 -0.0923323 -0.0182174 -0.0189105 ENERGY: 614000 2484.7028 726.2167 0.0000 0.0000 -57279.1908 -34123.3720 0.0000 0.0000 1648.7936 -86542.8497 302.9247 -86528.9560 -86555.0369 309.7879 -1.4642 -1.4642 55000000.0000 -1.5992 -1.5992 PRESSURE: 615000 0.81186 -0.64332 -0.181299 -0.64332 -4.69825 -0.622962 -0.181299 -0.622962 1.319 GPRESSURE: 615000 0.81186 -0.64332 -0.181299 -0.64332 -4.69825 -0.622962 -0.181299 -0.622962 1.319 PRESSAVG: 615000 0.522608 -0.16649 0.22086 -0.16649 -5.39128 0.086523 0.22086 0.086523 0.330645 GPRESSAVG: 615000 0.522608 -0.16649 0.22086 -0.16649 -5.39128 0.086523 0.22086 0.086523 0.330645 ENERGY: 615000 2516.4946 700.1507 0.0000 0.0000 -57413.2449 -34072.3277 0.0000 0.0000 1699.5081 -86569.4191 312.2422 -86566.3535 -86547.2394 309.3631 -0.8558 -0.8558 55000000.0000 -1.5127 -1.5127 PRESSURE: 616000 1.88683 -0.19032 -1.13996 -0.19032 -5.82635 -1.32487 -1.13996 -1.32487 -0.810267 GPRESSURE: 616000 1.88683 -0.19032 -1.13996 -0.19032 -5.82635 -1.32487 -1.13996 -1.32487 -0.810267 PRESSAVG: 616000 1.06105 -0.17679 -0.0800739 -0.17679 -5.52077 -0.126388 -0.0800739 -0.126388 -0.175325 GPRESSAVG: 616000 1.06105 -0.17679 -0.0800739 -0.17679 -5.52077 -0.126388 -0.0800739 -0.126388 -0.175325 ENERGY: 616000 2463.0449 722.8339 0.0000 0.0000 -57413.7295 -33972.4677 0.0000 0.0000 1697.8440 -86502.4745 311.9365 -86490.8842 -86507.5189 310.2631 -1.5833 -1.5833 55000000.0000 -1.5450 -1.5450 PRESSURE: 617000 0.59996 -0.293782 -0.221955 -0.293782 -4.43767 -0.315818 -0.221955 -0.315818 0.136142 GPRESSURE: 617000 0.59996 -0.293782 -0.221955 -0.293782 -4.43767 -0.315818 -0.221955 -0.315818 0.136142 PRESSAVG: 617000 0.51402 -0.170366 -0.265848 -0.170366 -5.17964 -0.173462 -0.265848 -0.173462 0.192986 GPRESSAVG: 617000 0.51402 -0.170366 -0.265848 -0.170366 -5.17964 -0.173462 -0.265848 -0.173462 0.192986 ENERGY: 617000 2440.4394 710.4527 0.0000 0.0000 -57453.1280 -33958.3140 0.0000 0.0000 1735.2676 -86525.2822 318.8121 -86514.8914 -86528.2189 309.3410 -1.2339 -1.2339 55000000.0000 -1.4909 -1.4909 PRESSURE: 618000 2.17266 -0.539396 -0.198178 -0.539396 -5.73838 -0.178459 -0.198178 -0.178459 -0.0992237 GPRESSURE: 618000 2.17266 -0.539396 -0.198178 -0.539396 -5.73838 -0.178459 -0.198178 -0.178459 -0.0992237 PRESSAVG: 618000 0.509604 -0.155299 -0.141372 -0.155299 -5.6132 0.0772914 -0.141372 0.0772914 0.192878 GPRESSAVG: 618000 0.509604 -0.155299 -0.141372 -0.155299 -5.6132 0.0772914 -0.141372 0.0772914 0.192878 ENERGY: 618000 2450.2467 721.5278 0.0000 0.0000 -57343.0801 -34050.2165 0.0000 0.0000 1637.8806 -86583.6416 300.9197 -86572.2387 -86586.7861 309.9611 -1.2216 -1.2216 55000000.0000 -1.6369 -1.6369 PRESSURE: 619000 0.912557 0.0284561 0.581672 0.0284561 -6.21176 0.295451 0.581672 0.295451 -0.0298524 GPRESSURE: 619000 0.912557 0.0284561 0.581672 0.0284561 -6.21176 0.295451 0.581672 0.295451 -0.0298524 PRESSAVG: 619000 0.895646 -0.457319 0.231756 -0.457319 -5.41083 0.118517 0.231756 0.118517 0.205785 GPRESSAVG: 619000 0.895646 -0.457319 0.231756 -0.457319 -5.41083 0.118517 0.231756 0.118517 0.205785 ENERGY: 619000 2453.6540 724.9555 0.0000 0.0000 -57339.9930 -34061.0819 0.0000 0.0000 1700.9551 -86521.5103 312.5080 -86508.6148 -86528.9534 310.5855 -1.7764 -1.7764 55000000.0000 -1.4365 -1.4365 PRESSURE: 620000 1.83158 -0.173289 -0.395727 -0.173289 -4.70137 0.211865 -0.395727 0.211865 2.34183 GPRESSURE: 620000 1.83158 -0.173289 -0.395727 -0.173289 -4.70137 0.211865 -0.395727 0.211865 2.34183 PRESSAVG: 620000 0.255563 -0.434311 0.220341 -0.434311 -5.37394 0.216857 0.220341 0.216857 0.49613 GPRESSAVG: 620000 0.255563 -0.434311 0.220341 -0.434311 -5.37394 0.216857 0.220341 0.216857 0.49613 TIMING: 620000 CPU: 7330.54, 0.0119473/step Wall: 7412.02, 0.0120456/step, 165.228 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 620000 2455.9135 737.8167 0.0000 0.0000 -57390.2255 -34090.0338 0.0000 0.0000 1727.7734 -86558.7557 317.4352 -86547.7813 -86561.0031 310.2706 -0.1760 -0.1760 55000000.0000 -1.5408 -1.5408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 620000 WRITING COORDINATES TO DCD FILE AT STEP 620000 WRITING COORDINATES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 620000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 621000 2.34726 -0.0517029 -1.57464 -0.0517029 -5.05968 -0.80235 -1.57464 -0.80235 1.26878 GPRESSURE: 621000 2.34726 -0.0517029 -1.57464 -0.0517029 -5.05968 -0.80235 -1.57464 -0.80235 1.26878 PRESSAVG: 621000 0.977006 -0.148291 -0.0716245 -0.148291 -4.99964 -0.00608251 -0.0716245 -0.00608251 0.72352 GPRESSAVG: 621000 0.977006 -0.148291 -0.0716245 -0.148291 -4.99964 -0.00608251 -0.0716245 -0.00608251 0.72352 ENERGY: 621000 2482.6237 722.1756 0.0000 0.0000 -57377.5463 -34031.9476 0.0000 0.0000 1669.5786 -86535.1159 306.7434 -86526.4624 -86531.9535 309.8727 -0.4812 -0.4812 55000000.0000 -1.0997 -1.0997 PRESSURE: 622000 0.176711 -0.707953 -0.366481 -0.707953 -8.00323 1.06196 -0.366481 1.06196 -1.37703 GPRESSURE: 622000 0.176711 -0.707953 -0.366481 -0.707953 -8.00323 1.06196 -0.366481 1.06196 -1.37703 PRESSAVG: 622000 0.0666993 -0.387708 0.0477176 -0.387708 -5.8643 0.24317 0.0477176 0.24317 0.180661 GPRESSAVG: 622000 0.0666993 -0.387708 0.0477176 -0.387708 -5.8643 0.24317 0.0477176 0.24317 0.180661 ENERGY: 622000 2469.5149 737.5105 0.0000 0.0000 -57311.5734 -34124.5534 0.0000 0.0000 1744.2574 -86484.8440 320.4638 -86483.7809 -86460.1746 309.8948 -3.0678 -3.0678 55000000.0000 -1.8723 -1.8723 PRESSURE: 623000 0.207042 0.718763 0.453976 0.718763 -5.57423 0.22959 0.453976 0.22959 -0.329367 GPRESSURE: 623000 0.207042 0.718763 0.453976 0.718763 -5.57423 0.22959 0.453976 0.22959 -0.329367 PRESSAVG: 623000 0.127521 -0.132999 -0.047975 -0.132999 -5.84113 0.224429 -0.047975 0.224429 0.133852 GPRESSAVG: 623000 0.127521 -0.132999 -0.047975 -0.132999 -5.84113 0.224429 -0.047975 0.224429 0.133852 ENERGY: 623000 2561.7165 741.9174 0.0000 0.0000 -57395.0639 -34125.4673 0.0000 0.0000 1677.5657 -86539.3316 308.2108 -86534.4548 -86525.4060 310.5102 -1.8989 -1.8989 55000000.0000 -1.8599 -1.8599 PRESSURE: 624000 -0.552748 -1.04709 -0.103699 -1.04709 -6.77737 0.348461 -0.103699 0.348461 0.0689818 GPRESSURE: 624000 -0.552748 -1.04709 -0.103699 -1.04709 -6.77737 0.348461 -0.103699 0.348461 0.0689818 PRESSAVG: 624000 0.378477 -0.00583534 0.325801 -0.00583534 -5.6812 0.198117 0.325801 0.198117 0.0366247 GPRESSAVG: 624000 0.378477 -0.00583534 0.325801 -0.00583534 -5.6812 0.198117 0.325801 0.198117 0.0366247 ENERGY: 624000 2505.2389 726.8058 0.0000 0.0000 -57344.0477 -34070.9704 0.0000 0.0000 1746.4395 -86436.5339 320.8647 -86433.6103 -86419.3421 310.1539 -2.4204 -2.4204 55000000.0000 -1.7554 -1.7554 PRESSURE: 625000 1.34543 -0.0746394 -0.0590181 -0.0746394 -5.40188 0.202494 -0.0590181 0.202494 0.257246 GPRESSURE: 625000 1.34543 -0.0746394 -0.0590181 -0.0746394 -5.40188 0.202494 -0.0590181 0.202494 0.257246 PRESSAVG: 625000 0.249714 -0.152201 -0.0165222 -0.152201 -5.9847 -0.0405003 -0.0165222 -0.0405003 0.0213013 GPRESSAVG: 625000 0.249714 -0.152201 -0.0165222 -0.152201 -5.9847 -0.0405003 -0.0165222 -0.0405003 0.0213013 ENERGY: 625000 2493.1386 773.3521 0.0000 0.0000 -57454.2673 -34055.2054 0.0000 0.0000 1741.6610 -86501.3210 319.9867 -86493.0321 -86497.4739 310.0532 -1.2664 -1.2664 55000000.0000 -1.9046 -1.9046 PRESSURE: 626000 -0.129115 -0.73604 -0.207777 -0.73604 -5.89679 -0.74797 -0.207777 -0.74797 -1.11982 GPRESSURE: 626000 -0.129115 -0.73604 -0.207777 -0.73604 -5.89679 -0.74797 -0.207777 -0.74797 -1.11982 PRESSAVG: 626000 0.849821 -0.355645 0.0248854 -0.355645 -5.27574 0.0329747 0.0248854 0.0329747 0.186128 GPRESSAVG: 626000 0.849821 -0.355645 0.0248854 -0.355645 -5.27574 0.0329747 0.0248854 0.0329747 0.186128 ENERGY: 626000 2389.8398 699.6843 0.0000 0.0000 -57326.2485 -34081.4034 0.0000 0.0000 1686.3550 -86631.7729 309.8256 -86625.3585 -86620.2931 309.9249 -2.3819 -2.3819 55000000.0000 -1.4133 -1.4133 PRESSURE: 627000 -1.02202 0.0499564 0.583853 0.0499564 -6.31081 0.51407 0.583853 0.51407 0.784731 GPRESSURE: 627000 -1.02202 0.0499564 0.583853 0.0499564 -6.31081 0.51407 0.583853 0.51407 0.784731 PRESSAVG: 627000 0.15887 -0.473977 -0.124718 -0.473977 -5.60555 -0.306037 -0.124718 -0.306037 0.0291696 GPRESSAVG: 627000 0.15887 -0.473977 -0.124718 -0.473977 -5.60555 -0.306037 -0.124718 -0.306037 0.0291696 ENERGY: 627000 2479.2760 725.7666 0.0000 0.0000 -57386.1896 -34082.4981 0.0000 0.0000 1735.2904 -86528.3547 318.8163 -86524.8733 -86509.6746 310.2990 -2.1827 -2.1827 55000000.0000 -1.8058 -1.8058 PRESSURE: 628000 0.0667491 -0.384241 1.36592 -0.384241 -6.58726 -0.441472 1.36592 -0.441472 -1.27731 GPRESSURE: 628000 0.0667491 -0.384241 1.36592 -0.384241 -6.58726 -0.441472 1.36592 -0.441472 -1.27731 PRESSAVG: 628000 0.309105 -0.437329 -0.0895825 -0.437329 -5.87041 -0.142834 -0.0895825 -0.142834 -0.0555166 GPRESSAVG: 628000 0.309105 -0.437329 -0.0895825 -0.437329 -5.87041 -0.142834 -0.0895825 -0.142834 -0.0555166 ENERGY: 628000 2521.4466 717.2181 0.0000 0.0000 -57407.3375 -34117.6938 0.0000 0.0000 1674.6772 -86611.6894 307.6801 -86603.7013 -86605.2631 309.7768 -2.5993 -2.5993 55000000.0000 -1.8723 -1.8723 PRESSURE: 629000 0.417391 -0.654871 0.367883 -0.654871 -5.51092 0.102624 0.367883 0.102624 0.233565 GPRESSURE: 629000 0.417391 -0.654871 0.367883 -0.654871 -5.51092 0.102624 0.367883 0.102624 0.233565 PRESSAVG: 629000 0.547716 -0.845641 0.281917 -0.845641 -5.47576 -0.167664 0.281917 -0.167664 -0.344529 GPRESSAVG: 629000 0.547716 -0.845641 0.281917 -0.845641 -5.47576 -0.167664 0.281917 -0.167664 -0.344529 ENERGY: 629000 2516.3503 728.8272 0.0000 0.0000 -57449.7971 -34042.8227 0.0000 0.0000 1700.1905 -86547.2517 312.3676 -86543.1149 -86530.0242 309.4055 -1.6200 -1.6200 55000000.0000 -1.7575 -1.7575 PRESSURE: 630000 -0.734139 -1.16729 0.192311 -1.16729 -5.75102 0.438464 0.192311 0.438464 -1.16636 GPRESSURE: 630000 -0.734139 -1.16729 0.192311 -1.16729 -5.75102 0.438464 0.192311 0.438464 -1.16636 PRESSAVG: 630000 0.705081 -0.423086 0.1374 -0.423086 -5.39119 0.196712 0.1374 0.196712 0.345332 GPRESSAVG: 630000 0.705081 -0.423086 0.1374 -0.423086 -5.39119 0.196712 0.1374 0.196712 0.345332 TIMING: 630000 CPU: 7450.22, 0.0119682/step Wall: 7533.03, 0.0121009/step, 165.954 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 630000 2438.3651 724.3431 0.0000 0.0000 -57313.6218 -34049.2835 0.0000 0.0000 1653.7224 -86546.4748 303.8302 -86540.2972 -86535.1774 310.5132 -2.5505 -2.5505 55000000.0000 -1.4469 -1.4469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 630000 WRITING COORDINATES TO DCD FILE AT STEP 630000 WRITING COORDINATES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 631000 0.605413 -0.33432 -0.425838 -0.33432 -5.30004 0.264498 -0.425838 0.264498 -0.340809 GPRESSURE: 631000 0.605413 -0.33432 -0.425838 -0.33432 -5.30004 0.264498 -0.425838 0.264498 -0.340809 PRESSAVG: 631000 0.520064 -0.477203 0.00969004 -0.477203 -5.2944 -0.0861935 0.00969004 -0.0861935 0.511766 GPRESSAVG: 631000 0.520064 -0.477203 0.00969004 -0.477203 -5.2944 -0.0861935 0.00969004 -0.0861935 0.511766 ENERGY: 631000 2400.3152 779.1602 0.0000 0.0000 -57444.8712 -33982.4484 0.0000 0.0000 1656.6059 -86591.2383 304.3600 -86580.6971 -86592.1590 309.7012 -1.6785 -1.6785 55000000.0000 -1.4209 -1.4209 PRESSURE: 632000 0.0254072 -0.331353 0.273637 -0.331353 -7.13799 0.0898165 0.273637 0.0898165 -0.35109 GPRESSURE: 632000 0.0254072 -0.331353 0.273637 -0.331353 -7.13799 0.0898165 0.273637 0.0898165 -0.35109 PRESSAVG: 632000 1.26241 -0.289078 0.438102 -0.289078 -5.36509 -0.0744685 0.438102 -0.0744685 0.475404 GPRESSAVG: 632000 1.26241 -0.289078 0.438102 -0.289078 -5.36509 -0.0744685 0.438102 -0.0744685 0.475404 ENERGY: 632000 2410.9725 709.0200 0.0000 0.0000 -57248.5449 -34127.4264 0.0000 0.0000 1642.1526 -86613.8261 301.7046 -86606.0719 -86608.0652 309.9272 -2.4879 -2.4879 55000000.0000 -1.2091 -1.2091 PRESSURE: 633000 1.78545 0.65548 -0.285323 0.65548 -6.2678 0.521605 -0.285323 0.521605 -0.798034 GPRESSURE: 633000 1.78545 0.65548 -0.285323 0.65548 -6.2678 0.521605 -0.285323 0.521605 -0.798034 PRESSAVG: 633000 0.347054 -0.154049 -0.0413419 -0.154049 -5.52064 0.123162 -0.0413419 0.123162 0.0589679 GPRESSAVG: 633000 0.347054 -0.154049 -0.0413419 -0.154049 -5.52064 0.123162 -0.0413419 0.123162 0.0589679 ENERGY: 633000 2428.0737 738.6433 0.0000 0.0000 -57412.0167 -34029.2111 0.0000 0.0000 1639.5585 -86634.9524 301.2280 -86625.6804 -86631.0318 309.4352 -1.7601 -1.7601 55000000.0000 -1.7049 -1.7049 PRESSURE: 634000 0.570104 -0.346153 -0.488068 -0.346153 -6.88297 1.1277 -0.488068 1.1277 -1.79214 GPRESSURE: 634000 0.570104 -0.346153 -0.488068 -0.346153 -6.88297 1.1277 -0.488068 1.1277 -1.79214 PRESSAVG: 634000 -0.150477 -0.190212 -0.234468 -0.190212 -5.54629 0.133521 -0.234468 0.133521 0.0839943 GPRESSAVG: 634000 -0.150477 -0.190212 -0.234468 -0.190212 -5.54629 0.133521 -0.234468 0.133521 0.0839943 ENERGY: 634000 2384.2412 746.6048 0.0000 0.0000 -57312.2690 -34049.3312 0.0000 0.0000 1705.4330 -86525.3212 313.3307 -86514.1913 -86532.2626 310.2942 -2.7017 -2.7017 55000000.0000 -1.8709 -1.8709 PRESSURE: 635000 0.55262 -0.590982 -0.225133 -0.590982 -5.63456 0.200481 -0.225133 0.200481 0.755207 GPRESSURE: 635000 0.55262 -0.590982 -0.225133 -0.590982 -5.63456 0.200481 -0.225133 0.200481 0.755207 PRESSAVG: 635000 -0.367373 -0.234369 0.242954 -0.234369 -5.93138 -0.149737 0.242954 -0.149737 -0.134626 GPRESSAVG: 635000 -0.367373 -0.234369 0.242954 -0.234369 -5.93138 -0.149737 0.242954 -0.149737 -0.134626 ENERGY: 635000 2402.7499 733.8578 0.0000 0.0000 -57330.4527 -34030.8417 0.0000 0.0000 1687.7528 -86536.9339 310.0825 -86529.6107 -86529.9054 309.1738 -1.4422 -1.4422 55000000.0000 -2.1445 -2.1445 PRESSURE: 636000 -0.256642 -0.176217 -0.212932 -0.176217 -5.70941 -0.401225 -0.212932 -0.401225 -0.847242 GPRESSURE: 636000 -0.256642 -0.176217 -0.212932 -0.176217 -5.70941 -0.401225 -0.212932 -0.401225 -0.847242 PRESSAVG: 636000 -0.481122 -0.269468 0.0929171 -0.269468 -6.14653 -0.187861 0.0929171 -0.187861 -0.530673 GPRESSAVG: 636000 -0.481122 -0.269468 0.0929171 -0.269468 -6.14653 -0.187861 0.0929171 -0.187861 -0.530673 ENERGY: 636000 2429.7333 688.9538 0.0000 0.0000 -57392.8182 -34006.8916 0.0000 0.0000 1669.4150 -86611.6078 306.7133 -86599.8972 -86615.8127 309.8466 -2.2711 -2.2711 55000000.0000 -2.3861 -2.3861 PRESSURE: 637000 1.03522 0.428406 -0.0390793 0.428406 -7.43051 -0.0852476 -0.0390793 -0.0852476 0.237652 GPRESSURE: 637000 1.03522 0.428406 -0.0390793 0.428406 -7.43051 -0.0852476 -0.0390793 -0.0852476 0.237652 PRESSAVG: 637000 0.23101 -0.224225 0.30438 -0.224225 -5.95659 -0.184516 0.30438 -0.184516 -0.150979 GPRESSAVG: 637000 0.23101 -0.224225 0.30438 -0.224225 -5.95659 -0.184516 0.30438 -0.184516 -0.150979 ENERGY: 637000 2522.7018 711.3602 0.0000 0.0000 -57358.2023 -34155.1341 0.0000 0.0000 1696.4773 -86582.7971 311.6854 -86579.7581 -86560.9320 310.4104 -2.0525 -2.0525 55000000.0000 -1.9589 -1.9589 PRESSURE: 638000 -1.67228 -0.608934 -0.551541 -0.608934 -6.16855 0.0681567 -0.551541 0.0681567 -0.474473 GPRESSURE: 638000 -1.67228 -0.608934 -0.551541 -0.608934 -6.16855 0.0681567 -0.551541 0.0681567 -0.474473 PRESSAVG: 638000 0.118045 0.122243 0.0885595 0.122243 -5.9884 0.00750191 0.0885595 0.00750191 0.223965 GPRESSAVG: 638000 0.118045 0.122243 0.0885595 0.122243 -5.9884 0.00750191 0.0885595 0.00750191 0.223965 ENERGY: 638000 2469.0139 723.8877 0.0000 0.0000 -57237.8267 -34210.1180 0.0000 0.0000 1710.0798 -86544.9633 314.1845 -86549.0474 -86506.1344 310.0140 -2.7718 -2.7718 55000000.0000 -1.8821 -1.8821 PRESSURE: 639000 0.337422 0.069954 0.132127 0.069954 -6.40955 -0.577463 0.132127 -0.577463 -0.226913 GPRESSURE: 639000 0.337422 0.069954 0.132127 0.069954 -6.40955 -0.577463 0.132127 -0.577463 -0.226913 PRESSAVG: 639000 -0.0942981 0.156597 -0.102565 0.156597 -6.2394 0.057835 -0.102565 0.057835 -0.212409 GPRESSAVG: 639000 -0.0942981 0.156597 -0.102565 0.156597 -6.2394 0.057835 -0.102565 0.057835 -0.212409 ENERGY: 639000 2466.8309 700.3299 0.0000 0.0000 -57372.5791 -34105.7945 0.0000 0.0000 1646.8698 -86664.3430 302.5712 -86653.8232 -86664.0569 309.5337 -2.0997 -2.0997 55000000.0000 -2.1820 -2.1820 PRESSURE: 640000 0.492863 0.694492 -0.0618924 0.694492 -6.97131 0.803698 -0.0618924 0.803698 -0.30905 GPRESSURE: 640000 0.492863 0.694492 -0.0618924 0.694492 -6.97131 0.803698 -0.0618924 0.803698 -0.30905 PRESSAVG: 640000 0.222089 0.4471 0.121093 0.4471 -5.85011 0.0254959 0.121093 0.0254959 0.320931 GPRESSAVG: 640000 0.222089 0.4471 0.121093 0.4471 -5.85011 0.0254959 0.121093 0.0254959 0.320931 TIMING: 640000 CPU: 7569.74, 0.0119521/step Wall: 7653.47, 0.0120446/step, 165.148 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 640000 2471.9001 749.3585 0.0000 0.0000 -57345.8647 -34118.7718 0.0000 0.0000 1657.1420 -86586.2359 304.4585 -86572.4593 -86598.4061 309.8165 -2.2625 -2.2625 55000000.0000 -1.7690 -1.7690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 WRITING COORDINATES TO DCD FILE AT STEP 640000 WRITING COORDINATES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 640000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 641000 0.79437 -0.20422 0.139336 -0.20422 -6.18886 0.205932 0.139336 0.205932 -0.804088 GPRESSURE: 641000 0.79437 -0.20422 0.139336 -0.20422 -6.18886 0.205932 0.139336 0.205932 -0.804088 PRESSAVG: 641000 -0.193294 0.510667 -0.0535556 0.510667 -6.11204 -0.0187615 -0.0535556 -0.0187615 0.0949426 GPRESSAVG: 641000 -0.193294 0.510667 -0.0535556 0.510667 -6.11204 -0.0187615 -0.0535556 -0.0187615 0.0949426 ENERGY: 641000 2449.5777 741.1149 0.0000 0.0000 -57423.9295 -34050.4574 0.0000 0.0000 1727.0381 -86556.6562 317.3001 -86557.4721 -86525.2314 310.1094 -2.0662 -2.0662 55000000.0000 -2.0701 -2.0701 PRESSURE: 642000 0.134594 0.816331 0.347475 0.816331 -4.92486 0.00579864 0.347475 0.00579864 -0.31167 GPRESSURE: 642000 0.134594 0.816331 0.347475 0.816331 -4.92486 0.00579864 0.347475 0.00579864 -0.31167 PRESSAVG: 642000 0.0236513 0.175605 0.195602 0.175605 -6.03628 -0.030019 0.195602 -0.030019 -0.171979 GPRESSAVG: 642000 0.0236513 0.175605 0.195602 0.175605 -6.03628 -0.030019 0.195602 -0.030019 -0.171979 ENERGY: 642000 2454.1328 751.9684 0.0000 0.0000 -57384.8235 -34119.5352 0.0000 0.0000 1722.6311 -86575.6264 316.4905 -86565.5270 -86576.1833 309.3644 -1.7006 -1.7006 55000000.0000 -2.0615 -2.0615 PRESSURE: 643000 1.12966 0.787728 0.90298 0.787728 -7.153 0.762891 0.90298 0.762891 -0.253321 GPRESSURE: 643000 1.12966 0.787728 0.90298 0.787728 -7.153 0.762891 0.90298 0.762891 -0.253321 PRESSAVG: 643000 -0.229364 0.376241 -0.101001 0.376241 -6.23931 0.0752713 -0.101001 0.0752713 0.0997501 GPRESSAVG: 643000 -0.229364 0.376241 -0.101001 0.376241 -6.23931 0.0752713 -0.101001 0.0752713 0.0997501 ENERGY: 643000 2440.2462 736.0133 0.0000 0.0000 -57319.2928 -34099.4832 0.0000 0.0000 1681.0635 -86561.4529 308.8535 -86553.7168 -86554.1284 310.3541 -2.0922 -2.0922 55000000.0000 -2.1230 -2.1230 PRESSURE: 644000 0.275742 0.113708 -0.0660121 0.113708 -6.37395 -0.583902 -0.0660121 -0.583902 0.122004 GPRESSURE: 644000 0.275742 0.113708 -0.0660121 0.113708 -6.37395 -0.583902 -0.0660121 -0.583902 0.122004 PRESSAVG: 644000 0.414747 0.417109 0.00929358 0.417109 -6.01567 0.00417694 0.00929358 0.00417694 0.275719 GPRESSAVG: 644000 0.414747 0.417109 0.00929358 0.417109 -6.01567 0.00417694 0.00929358 0.00417694 0.275719 ENERGY: 644000 2454.0916 710.8797 0.0000 0.0000 -57348.3753 -34063.4849 0.0000 0.0000 1683.4093 -86563.4796 309.2844 -86558.3110 -86550.6748 309.7644 -1.9921 -1.9921 55000000.0000 -1.7751 -1.7751 PRESSURE: 645000 0.839767 0.426293 -0.951223 0.426293 -6.13968 0.184051 -0.951223 0.184051 -0.522545 GPRESSURE: 645000 0.839767 0.426293 -0.951223 0.426293 -6.13968 0.184051 -0.951223 0.184051 -0.522545 PRESSAVG: 645000 0.146516 0.102852 -0.155251 0.102852 -6.10498 0.14105 -0.155251 0.14105 0.282167 GPRESSAVG: 645000 0.146516 0.102852 -0.155251 0.102852 -6.10498 0.14105 -0.155251 0.14105 0.282167 ENERGY: 645000 2481.7329 726.1786 0.0000 0.0000 -57349.9226 -34106.0357 0.0000 0.0000 1780.2328 -86467.8141 327.0733 -86456.0967 -86476.8607 309.7762 -1.9408 -1.9408 55000000.0000 -1.8921 -1.8921 PRESSURE: 646000 2.04036 -0.258945 -0.539482 -0.258945 -6.97276 0.097372 -0.539482 0.097372 -0.586509 GPRESSURE: 646000 2.04036 -0.258945 -0.539482 -0.258945 -6.97276 0.097372 -0.539482 0.097372 -0.586509 PRESSAVG: 646000 0.22852 0.0618578 0.112296 0.0618578 -5.92648 -0.361409 0.112296 -0.361409 0.260159 GPRESSAVG: 646000 0.22852 0.0618578 0.112296 0.0618578 -5.92648 -0.361409 0.112296 -0.361409 0.260159 ENERGY: 646000 2509.3730 717.3134 0.0000 0.0000 -57455.9054 -34092.4424 0.0000 0.0000 1703.2762 -86618.3852 312.9345 -86619.6188 -86586.6246 309.8072 -1.8396 -1.8396 55000000.0000 -1.8126 -1.8126 PRESSURE: 647000 2.673 0.501594 1.09517 0.501594 -5.60056 -0.467072 1.09517 -0.467072 0.91343 GPRESSURE: 647000 2.673 0.501594 1.09517 0.501594 -5.60056 -0.467072 1.09517 -0.467072 0.91343 PRESSAVG: 647000 1.48441 0.265693 0.141949 0.265693 -5.50325 -0.103041 0.141949 -0.103041 0.373776 GPRESSAVG: 647000 1.48441 0.265693 0.141949 0.265693 -5.50325 -0.103041 0.141949 -0.103041 0.373776 ENERGY: 647000 2456.2734 730.6416 0.0000 0.0000 -57420.1928 -34097.6884 0.0000 0.0000 1650.2163 -86680.7498 303.1861 -86674.2833 -86666.9875 310.1876 -0.6714 -0.6714 55000000.0000 -1.2150 -1.2150 PRESSURE: 648000 1.37666 -0.650364 0.566375 -0.650364 -6.0081 0.0535431 0.566375 0.0535431 -0.707073 GPRESSURE: 648000 1.37666 -0.650364 0.566375 -0.650364 -6.0081 0.0535431 0.566375 0.0535431 -0.707073 PRESSAVG: 648000 1.26939 0.0854074 0.496391 0.0854074 -5.82081 -0.0854322 0.496391 -0.0854322 -0.388944 GPRESSAVG: 648000 1.26939 0.0854074 0.496391 0.0854074 -5.82081 -0.0854322 0.496391 -0.0854322 -0.388944 ENERGY: 648000 2489.7674 715.4436 0.0000 0.0000 -57400.1659 -34033.9254 0.0000 0.0000 1687.5710 -86541.3093 310.0490 -86540.8843 -86515.0592 309.2262 -1.7795 -1.7795 55000000.0000 -1.6468 -1.6468 PRESSURE: 649000 -0.845794 -0.545728 0.874519 -0.545728 -7.44677 0.31899 0.874519 0.31899 -0.450567 GPRESSURE: 649000 -0.845794 -0.545728 0.874519 -0.545728 -7.44677 0.31899 0.874519 0.31899 -0.450567 PRESSAVG: 649000 0.403167 -0.0872758 0.304961 -0.0872758 -6.37319 -0.156038 0.304961 -0.156038 -0.284543 GPRESSAVG: 649000 0.403167 -0.0872758 0.304961 -0.0872758 -6.37319 -0.156038 0.304961 -0.156038 -0.284543 ENERGY: 649000 2437.4487 716.9204 0.0000 0.0000 -57277.6996 -34141.6437 0.0000 0.0000 1712.9542 -86552.0200 314.7126 -86545.4835 -86543.1886 309.7497 -2.9144 -2.9144 55000000.0000 -2.0849 -2.0849 PRESSURE: 650000 0.0420756 0.403089 0.825565 0.403089 -7.51351 0.781021 0.825565 0.781021 0.0125126 GPRESSURE: 650000 0.0420756 0.403089 0.825565 0.403089 -7.51351 0.781021 0.825565 0.781021 0.0125126 PRESSAVG: 650000 -0.240368 -0.0743821 0.0179138 -0.0743821 -6.00006 -0.125201 0.0179138 -0.125201 -0.00588955 GPRESSAVG: 650000 -0.240368 -0.0743821 0.0179138 -0.0743821 -6.00006 -0.125201 0.0179138 -0.125201 -0.00588955 TIMING: 650000 CPU: 7689.57, 0.0119829/step Wall: 7774.66, 0.0121183/step, 166.125 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 650000 2519.2004 743.2791 0.0000 0.0000 -57347.9110 -34150.3037 0.0000 0.0000 1692.6665 -86543.0686 310.9852 -86537.9096 -86529.3060 309.1305 -2.4863 -2.4863 55000000.0000 -2.0821 -2.0821 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING COORDINATES TO DCD FILE AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 -0.696485 0.347633 0.166958 0.347633 -6.19324 -0.76383 0.166958 -0.76383 -0.885313 GPRESSURE: 651000 -0.696485 0.347633 0.166958 0.347633 -6.19324 -0.76383 0.166958 -0.76383 -0.885313 PRESSAVG: 651000 -0.148728 -0.0087507 0.104167 -0.0087507 -6.52527 -0.0240293 0.104167 -0.0240293 0.0191901 GPRESSAVG: 651000 -0.148728 -0.0087507 0.104167 -0.0087507 -6.52527 -0.0240293 0.104167 -0.0240293 0.0191901 ENERGY: 651000 2465.1937 740.4706 0.0000 0.0000 -57434.3860 -34060.8743 0.0000 0.0000 1644.7350 -86644.8610 302.1790 -86635.1550 -86641.5662 309.6624 -2.5917 -2.5917 55000000.0000 -2.2183 -2.2183 PRESSURE: 652000 0.167427 0.02822 0.161554 0.02822 -4.95662 1.30097 0.161554 1.30097 0.490774 GPRESSURE: 652000 0.167427 0.02822 0.161554 0.02822 -4.95662 1.30097 0.161554 1.30097 0.490774 PRESSAVG: 652000 -0.153414 0.0581646 0.223543 0.0581646 -6.24939 -0.0520354 0.223543 -0.0520354 0.0286537 GPRESSAVG: 652000 -0.153414 0.0581646 0.223543 0.0581646 -6.24939 -0.0520354 0.223543 -0.0520354 0.0286537 ENERGY: 652000 2432.1119 725.5368 0.0000 0.0000 -57377.0307 -34091.4287 0.0000 0.0000 1723.0974 -86587.7132 316.5761 -86576.9314 -86590.1488 309.9916 -1.4328 -1.4328 55000000.0000 -2.1247 -2.1247 PRESSURE: 653000 0.825507 0.147311 0.345403 0.147311 -6.34073 0.236231 0.345403 0.236231 -1.29952 GPRESSURE: 653000 0.825507 0.147311 0.345403 0.147311 -6.34073 0.236231 0.345403 0.236231 -1.29952 PRESSAVG: 653000 0.785252 0.0478948 0.334837 0.0478948 -5.93405 0.18515 0.334837 0.18515 0.0268568 GPRESSAVG: 653000 0.785252 0.0478948 0.334837 0.0478948 -5.93405 0.18515 0.334837 0.18515 0.0268568 ENERGY: 653000 2514.2229 727.5509 0.0000 0.0000 -57321.5670 -34094.1323 0.0000 0.0000 1640.2209 -86533.7047 301.3497 -86519.7989 -86547.4428 309.5415 -2.2716 -2.2716 55000000.0000 -1.7073 -1.7073 PRESSURE: 654000 2.53074 0.40364 -0.227298 0.40364 -5.93508 -0.681852 -0.227298 -0.681852 1.88168 GPRESSURE: 654000 2.53074 0.40364 -0.227298 0.40364 -5.93508 -0.681852 -0.227298 -0.681852 1.88168 PRESSAVG: 654000 0.381648 0.354186 -0.108816 0.354186 -5.89865 -0.22483 -0.108816 -0.22483 -0.331076 GPRESSAVG: 654000 0.381648 0.354186 -0.108816 0.354186 -5.89865 -0.22483 -0.108816 -0.22483 -0.331076 ENERGY: 654000 2402.9719 728.8232 0.0000 0.0000 -57480.3890 -33972.4824 0.0000 0.0000 1755.8644 -86565.2120 322.5963 -86552.0579 -86574.5888 310.4659 -0.5076 -0.5076 55000000.0000 -1.9494 -1.9494 PRESSURE: 655000 1.23705 0.212071 -0.688672 0.212071 -6.55251 0.0748735 -0.688672 0.0748735 0.67818 GPRESSURE: 655000 1.23705 0.212071 -0.688672 0.212071 -6.55251 0.0748735 -0.688672 0.0748735 0.67818 PRESSAVG: 655000 0.921216 0.519054 0.0231661 0.519054 -5.83236 -0.402029 0.0231661 -0.402029 0.341302 GPRESSAVG: 655000 0.921216 0.519054 0.0231661 0.519054 -5.83236 -0.402029 0.0231661 -0.402029 0.341302 ENERGY: 655000 2412.4563 730.0988 0.0000 0.0000 -57357.2154 -34050.7213 0.0000 0.0000 1680.5614 -86584.8201 308.7612 -86572.6283 -86590.3384 309.8908 -1.5458 -1.5458 55000000.0000 -1.5233 -1.5233 PRESSURE: 656000 -0.194614 0.448542 1.00121 0.448542 -7.22392 0.239034 1.00121 0.239034 -0.478628 GPRESSURE: 656000 -0.194614 0.448542 1.00121 0.448542 -7.22392 0.239034 1.00121 0.239034 -0.478628 PRESSAVG: 656000 0.595223 0.281315 0.383521 0.281315 -6.27377 -0.0819508 0.383521 -0.0819508 -0.151073 GPRESSAVG: 656000 0.595223 0.281315 0.383521 0.281315 -6.27377 -0.0819508 0.383521 -0.0819508 -0.151073 ENERGY: 656000 2454.6238 737.9885 0.0000 0.0000 -57287.6893 -34072.4478 0.0000 0.0000 1669.8749 -86497.6499 306.7978 -86492.3892 -86485.0092 310.5607 -2.6324 -2.6324 55000000.0000 -1.9432 -1.9432 PRESSURE: 657000 -1.18573 0.688952 -0.396601 0.688952 -5.3781 0.84293 -0.396601 0.84293 -0.134661 GPRESSURE: 657000 -1.18573 0.688952 -0.396601 0.688952 -5.3781 0.84293 -0.396601 0.84293 -0.134661 PRESSAVG: 657000 0.137415 0.366803 0.306656 0.366803 -6.20902 0.0330767 0.306656 0.0330767 0.0906551 GPRESSAVG: 657000 0.137415 0.366803 0.306656 0.366803 -6.20902 0.0330767 0.306656 0.0330767 0.0906551 ENERGY: 657000 2442.5153 769.2436 0.0000 0.0000 -57415.2613 -34083.7786 0.0000 0.0000 1648.6503 -86638.6308 302.8983 -86631.6581 -86626.3995 309.2686 -2.2328 -2.2328 55000000.0000 -1.9936 -1.9936 PRESSURE: 658000 -1.74173 -0.0136624 0.0163705 -0.0136624 -6.45325 0.511922 0.0163705 0.511922 -0.736926 GPRESSURE: 658000 -1.74173 -0.0136624 0.0163705 -0.0136624 -6.45325 0.511922 0.0163705 0.511922 -0.736926 PRESSAVG: 658000 -0.390356 0.49569 0.0186122 0.49569 -6.4439 0.310341 0.0186122 0.310341 -0.354946 GPRESSAVG: 658000 -0.390356 0.49569 0.0186122 0.49569 -6.4439 0.310341 0.0186122 0.310341 -0.354946 ENERGY: 658000 2460.5909 737.7100 0.0000 0.0000 -57409.2777 -34093.2464 0.0000 0.0000 1672.0378 -86632.1853 307.1952 -86630.2529 -86607.1076 310.1031 -2.9773 -2.9773 55000000.0000 -2.3964 -2.3964 PRESSURE: 659000 0.479489 -0.0297064 -0.181628 -0.0297064 -6.74092 -0.709268 -0.181628 -0.709268 -0.598246 GPRESSURE: 659000 0.479489 -0.0297064 -0.181628 -0.0297064 -6.74092 -0.709268 -0.181628 -0.709268 -0.598246 PRESSAVG: 659000 0.409859 0.29501 -0.214747 0.29501 -6.21315 -0.0897648 -0.214747 -0.0897648 0.158235 GPRESSAVG: 659000 0.409859 0.29501 -0.214747 0.29501 -6.21315 -0.0897648 -0.214747 -0.0897648 0.158235 ENERGY: 659000 2507.0679 743.9430 0.0000 0.0000 -57395.8355 -34050.2054 0.0000 0.0000 1698.4791 -86496.5509 312.0531 -86482.0646 -86510.3931 309.9067 -2.2866 -2.2866 55000000.0000 -1.8817 -1.8817 PRESSURE: 660000 0.246138 -0.0027171 -0.342031 -0.0027171 -5.5925 0.499101 -0.342031 0.499101 -0.444647 GPRESSURE: 660000 0.246138 -0.0027171 -0.342031 -0.0027171 -5.5925 0.499101 -0.342031 0.499101 -0.444647 PRESSAVG: 660000 -0.133376 0.136383 -0.14141 0.136383 -6.29817 -0.0226269 -0.14141 -0.0226269 -0.0197452 GPRESSAVG: 660000 -0.133376 0.136383 -0.14141 0.136383 -6.29817 -0.0226269 -0.14141 -0.0226269 -0.0197452 TIMING: 660000 CPU: 7809.19, 0.0119615/step Wall: 7895.21, 0.0120553/step, 165.227 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 2480.0549 699.6300 0.0000 0.0000 -57328.5304 -34146.5146 0.0000 0.0000 1675.7329 -86619.6271 307.8741 -86611.7381 -86612.5903 310.4491 -1.9303 -1.9303 55000000.0000 -2.1504 -2.1504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING COORDINATES TO DCD FILE AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 661000 1.29205 1.03902 -0.617269 1.03902 -5.79945 0.849622 -0.617269 0.849622 -0.158835 GPRESSURE: 661000 1.29205 1.03902 -0.617269 1.03902 -5.79945 0.849622 -0.617269 0.849622 -0.158835 PRESSAVG: 661000 0.194654 0.388063 0.000278156 0.388063 -5.85379 0.219338 0.000278156 0.219338 0.464252 GPRESSAVG: 661000 0.194654 0.388063 0.000278156 0.388063 -5.85379 0.219338 0.000278156 0.219338 0.464252 ENERGY: 661000 2436.4112 716.6918 0.0000 0.0000 -57421.9582 -34040.2066 0.0000 0.0000 1728.8520 -86580.2098 317.6334 -86569.8936 -86580.5065 309.6977 -1.5554 -1.5554 55000000.0000 -1.7316 -1.7316 PRESSURE: 662000 0.850208 1.08333 -0.0157816 1.08333 -5.28173 -0.839979 -0.0157816 -0.839979 0.790195 GPRESSURE: 662000 0.850208 1.08333 -0.0157816 1.08333 -5.28173 -0.839979 -0.0157816 -0.839979 0.790195 PRESSAVG: 662000 0.0412067 0.770079 0.134094 0.770079 -6.01563 0.0150616 0.134094 0.0150616 -0.14929 GPRESSAVG: 662000 0.0412067 0.770079 0.134094 0.770079 -6.01563 0.0150616 0.134094 0.0150616 -0.14929 ENERGY: 662000 2390.1103 691.3554 0.0000 0.0000 -57308.3167 -34034.5831 0.0000 0.0000 1683.4202 -86578.0139 309.2864 -86567.7323 -86577.5836 310.0152 -1.2138 -1.2138 55000000.0000 -2.0412 -2.0412 PRESSURE: 663000 2.22583 -0.141226 -0.433081 -0.141226 -6.44662 0.355992 -0.433081 0.355992 0.322042 GPRESSURE: 663000 2.22583 -0.141226 -0.433081 -0.141226 -6.44662 0.355992 -0.433081 0.355992 0.322042 PRESSAVG: 663000 -0.495168 0.193341 -0.286032 0.193341 -5.90107 -0.386438 -0.286032 -0.386438 -0.193 GPRESSAVG: 663000 -0.495168 0.193341 -0.286032 0.193341 -5.90107 -0.386438 -0.286032 -0.386438 -0.193 ENERGY: 663000 2490.3480 731.2219 0.0000 0.0000 -57512.8388 -33896.0308 0.0000 0.0000 1706.4576 -86480.8422 313.5190 -86472.7269 -86477.7738 309.3196 -1.2996 -1.2996 55000000.0000 -2.1964 -2.1964 PRESSURE: 664000 1.06599 0.0370434 -1.25395 0.0370434 -5.55842 0.382502 -1.25395 0.382502 -0.612265 GPRESSURE: 664000 1.06599 0.0370434 -1.25395 0.0370434 -5.55842 0.382502 -1.25395 0.382502 -0.612265 PRESSAVG: 664000 0.401432 0.21093 -0.33136 0.21093 -5.21843 0.126183 -0.33136 0.126183 0.0882971 GPRESSAVG: 664000 0.401432 0.21093 -0.33136 0.21093 -5.21843 0.126183 -0.33136 0.126183 0.0882971 ENERGY: 664000 2472.1398 705.7488 0.0000 0.0000 -57310.8836 -34132.7374 0.0000 0.0000 1688.2035 -86577.5289 310.1653 -86573.2415 -86561.3948 309.3810 -1.7016 -1.7016 55000000.0000 -1.5762 -1.5762 PRESSURE: 665000 1.30383 0.700571 0.655754 0.700571 -5.99566 -0.0706343 0.655754 -0.0706343 0.950568 GPRESSURE: 665000 1.30383 0.700571 0.655754 0.700571 -5.99566 -0.0706343 0.655754 -0.0706343 0.950568 PRESSAVG: 665000 0.521441 -0.078465 -0.205518 -0.078465 -5.33693 0.0116167 -0.205518 0.0116167 -0.197228 GPRESSAVG: 665000 0.521441 -0.078465 -0.205518 -0.078465 -5.33693 0.0116167 -0.205518 0.0116167 -0.197228 ENERGY: 665000 2481.5426 721.7796 0.0000 0.0000 -57342.4834 -34082.8239 0.0000 0.0000 1720.9738 -86501.0113 316.1860 -86503.4353 -86467.0009 310.3174 -1.2471 -1.2471 55000000.0000 -1.6709 -1.6709 PRESSURE: 666000 -0.134733 0.327745 0.741921 0.327745 -6.22686 -0.567922 0.741921 -0.567922 -0.589478 GPRESSURE: 666000 -0.134733 0.327745 0.741921 0.327745 -6.22686 -0.567922 0.741921 -0.567922 -0.589478 PRESSAVG: 666000 0.488691 0.380279 -0.0620131 0.380279 -5.48929 -0.04601 -0.0620131 -0.04601 -0.163121 GPRESSAVG: 666000 0.488691 0.380279 -0.0620131 0.380279 -5.48929 -0.04601 -0.0620131 -0.04601 -0.163121 ENERGY: 666000 2401.7171 738.2605 0.0000 0.0000 -57382.4102 -34064.2840 0.0000 0.0000 1660.0513 -86646.6653 304.9930 -86628.9583 -86666.3398 309.7509 -2.3170 -2.3170 55000000.0000 -1.7212 -1.7212 PRESSURE: 667000 0.302733 0.446131 -0.544474 0.446131 -5.41258 0.349388 -0.544474 0.349388 -0.455055 GPRESSURE: 667000 0.302733 0.446131 -0.544474 0.446131 -5.41258 0.349388 -0.544474 0.349388 -0.455055 PRESSAVG: 667000 0.0642926 0.483197 -0.0620822 0.483197 -5.82548 -0.0979004 -0.0620822 -0.0979004 -0.0702065 GPRESSAVG: 667000 0.0642926 0.483197 -0.0620822 0.483197 -5.82548 -0.0979004 -0.0620822 -0.0979004 -0.0702065 ENERGY: 667000 2432.1667 722.0449 0.0000 0.0000 -57398.0978 -34108.7574 0.0000 0.0000 1705.9865 -86646.6571 313.4325 -86636.4239 -86646.9849 310.2861 -1.8550 -1.8550 55000000.0000 -1.9438 -1.9438 PRESSURE: 668000 0.569743 -0.365546 -0.724985 -0.365546 -5.06827 -0.960565 -0.724985 -0.960565 0.716526 GPRESSURE: 668000 0.569743 -0.365546 -0.724985 -0.365546 -5.06827 -0.960565 -0.724985 -0.960565 0.716526 PRESSAVG: 668000 -0.225639 0.154356 0.104485 0.154356 -5.70973 -0.385467 0.104485 -0.385467 0.257769 GPRESSAVG: 668000 -0.225639 0.154356 0.104485 0.154356 -5.70973 -0.385467 0.104485 -0.385467 0.257769 ENERGY: 668000 2353.1636 739.4663 0.0000 0.0000 -57407.6102 -33988.7893 0.0000 0.0000 1671.6785 -86632.0912 307.1292 -86619.3162 -86640.0682 309.9762 -1.2607 -1.2607 55000000.0000 -1.8925 -1.8925 PRESSURE: 669000 -0.569718 0.819219 -1.3498 0.819219 -6.68748 0.00975833 -1.3498 0.00975833 -0.618599 GPRESSURE: 669000 -0.569718 0.819219 -1.3498 0.819219 -6.68748 0.00975833 -1.3498 0.00975833 -0.618599 PRESSAVG: 669000 0.0688363 0.27863 0.0977206 0.27863 -5.94613 -0.0742388 0.0977206 -0.0742388 0.267982 GPRESSAVG: 669000 0.0688363 0.27863 0.0977206 0.27863 -5.94613 -0.0742388 0.0977206 -0.0742388 0.267982 ENERGY: 669000 2490.8021 731.6300 0.0000 0.0000 -57385.7270 -34126.0213 0.0000 0.0000 1683.9348 -86605.3814 309.3810 -86598.9853 -86595.0148 309.8919 -2.6253 -2.6253 55000000.0000 -1.8698 -1.8698 PRESSURE: 670000 -0.516589 -1.15275 -0.98032 -1.15275 -6.57225 -0.281043 -0.98032 -0.281043 -1.64813 GPRESSURE: 670000 -0.516589 -1.15275 -0.98032 -1.15275 -6.57225 -0.281043 -0.98032 -0.281043 -1.64813 PRESSAVG: 670000 0.217332 -0.104748 -0.125444 -0.104748 -6.00964 -0.0761096 -0.125444 -0.0761096 0.0985414 GPRESSAVG: 670000 0.217332 -0.104748 -0.125444 -0.104748 -6.00964 -0.0761096 -0.125444 -0.0761096 0.0985414 TIMING: 670000 CPU: 7929.04, 0.0119853/step Wall: 8016.7, 0.0121495/step, 166.485 hours remaining, 11528 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 670000 2506.3451 767.4182 0.0000 0.0000 -57388.3047 -34185.8047 0.0000 0.0000 1715.6239 -86584.7222 315.2031 -86581.7823 -86565.3388 310.0746 -2.9123 -2.9123 55000000.0000 -1.8979 -1.8979 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING COORDINATES TO DCD FILE AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 671000 1.14969 0.68638 -0.306504 0.68638 -4.69832 0.250804 -0.306504 0.250804 0.912022 GPRESSURE: 671000 1.14969 0.68638 -0.306504 0.68638 -4.69832 0.250804 -0.306504 0.250804 0.912022 PRESSAVG: 671000 0.445275 0.113938 -0.122286 0.113938 -5.60531 -0.229862 -0.122286 -0.229862 0.0848982 GPRESSAVG: 671000 0.445275 0.113938 -0.122286 0.113938 -5.60531 -0.229862 -0.122286 -0.229862 0.0848982 ENERGY: 671000 2435.0094 729.6990 0.0000 0.0000 -57457.1048 -34022.5663 0.0000 0.0000 1753.7899 -86561.1728 322.2151 -86555.1575 -86551.3300 309.6454 -0.8789 -0.8789 55000000.0000 -1.6917 -1.6917 PRESSURE: 672000 -0.299565 0.762308 -0.0796833 0.762308 -4.96186 0.387456 -0.0796833 0.387456 -0.486507 GPRESSURE: 672000 -0.299565 0.762308 -0.0796833 0.762308 -4.96186 0.387456 -0.0796833 0.387456 -0.486507 PRESSAVG: 672000 1.15557 0.131533 -0.127565 0.131533 -5.54029 0.00966545 -0.127565 0.00966545 0.0891512 GPRESSAVG: 672000 1.15557 0.131533 -0.127565 0.131533 -5.54029 0.00966545 -0.127565 0.00966545 0.0891512 ENERGY: 672000 2491.5103 732.4949 0.0000 0.0000 -57429.5197 -34107.0248 0.0000 0.0000 1635.3084 -86677.2310 300.4471 -86669.0033 -86672.1999 310.0413 -1.9160 -1.9160 55000000.0000 -1.4319 -1.4319 PRESSURE: 673000 0.851221 0.336965 -0.0145402 0.336965 -3.38906 0.551983 -0.0145402 0.551983 2.09557 GPRESSURE: 673000 0.851221 0.336965 -0.0145402 0.336965 -3.38906 0.551983 -0.0145402 0.551983 2.09557 PRESSAVG: 673000 0.290445 0.22725 -0.0821669 0.22725 -5.90605 0.421012 -0.0821669 0.421012 -0.327993 GPRESSAVG: 673000 0.290445 0.22725 -0.0821669 0.22725 -5.90605 0.421012 -0.0821669 0.421012 -0.327993 ENERGY: 673000 2454.6406 750.7254 0.0000 0.0000 -57520.8879 -34006.0347 0.0000 0.0000 1678.5590 -86642.9976 308.3933 -86631.0363 -86648.6877 310.2443 -0.1474 -0.1474 55000000.0000 -1.9812 -1.9812 PRESSURE: 674000 0.213667 0.0198099 0.206122 0.0198099 -6.64191 0.828228 0.206122 0.828228 -0.559412 GPRESSURE: 674000 0.213667 0.0198099 0.206122 0.0198099 -6.64191 0.828228 0.206122 0.828228 -0.559412 PRESSAVG: 674000 0.375063 0.093365 0.243356 0.093365 -5.69708 0.395148 0.243356 0.395148 -0.00208901 GPRESSAVG: 674000 0.375063 0.093365 0.243356 0.093365 -5.69708 0.395148 0.243356 0.395148 -0.00208901 ENERGY: 674000 2477.5367 737.2690 0.0000 0.0000 -57341.6128 -34163.8359 0.0000 0.0000 1604.5815 -86686.0614 294.8018 -86673.3084 -86691.4854 310.2086 -2.3292 -2.3292 55000000.0000 -1.7747 -1.7747 PRESSURE: 675000 -0.780336 0.819627 1.00291 0.819627 -5.3997 -0.0231966 1.00291 -0.0231966 -0.896545 GPRESSURE: 675000 -0.780336 0.819627 1.00291 0.819627 -5.3997 -0.0231966 1.00291 -0.0231966 -0.896545 PRESSAVG: 675000 0.341089 0.333005 0.202133 0.333005 -5.96689 0.262564 0.202133 0.262564 0.0918041 GPRESSAVG: 675000 0.341089 0.333005 0.202133 0.333005 -5.96689 0.262564 0.202133 0.262564 0.0918041 ENERGY: 675000 2429.0799 741.4109 0.0000 0.0000 -57437.7246 -34102.6631 0.0000 0.0000 1670.5847 -86699.3122 306.9282 -86689.6133 -86696.4488 309.7170 -2.3589 -2.3589 55000000.0000 -1.8447 -1.8447 PRESSURE: 676000 -0.487737 -0.743718 0.309509 -0.743718 -7.29086 0.466662 0.309509 0.466662 -0.939608 GPRESSURE: 676000 -0.487737 -0.743718 0.309509 -0.743718 -7.29086 0.466662 0.309509 0.466662 -0.939608 PRESSAVG: 676000 0.450667 0.307433 -0.0665586 0.307433 -6.30793 -0.0299379 -0.0665586 -0.0299379 -0.402274 GPRESSAVG: 676000 0.450667 0.307433 -0.0665586 0.307433 -6.30793 -0.0299379 -0.0665586 -0.0299379 -0.402274 ENERGY: 676000 2502.2588 762.0293 0.0000 0.0000 -57472.9377 -34099.3513 0.0000 0.0000 1632.8402 -86675.1607 299.9936 -86666.2560 -86671.2229 309.4315 -2.9061 -2.9061 55000000.0000 -2.0865 -2.0865 PRESSURE: 677000 -0.00837953 0.270099 -0.497437 0.270099 -6.56241 -0.923087 -0.497437 -0.923087 0.169896 GPRESSURE: 677000 -0.00837953 0.270099 -0.497437 0.270099 -6.56241 -0.923087 -0.497437 -0.923087 0.169896 PRESSAVG: 677000 0.543974 0.116845 -0.0846653 0.116845 -6.25971 0.00963832 -0.0846653 0.00963832 0.162344 GPRESSAVG: 677000 0.543974 0.116845 -0.0846653 0.116845 -6.25971 0.00963832 -0.0846653 0.00963832 0.162344 ENERGY: 677000 2408.6503 740.6782 0.0000 0.0000 -57397.3951 -34056.3280 0.0000 0.0000 1670.3904 -86634.0041 306.8926 -86626.8692 -86625.4613 310.0369 -2.1336 -2.1336 55000000.0000 -1.8511 -1.8511 PRESSURE: 678000 2.74556 0.671938 0.0550575 0.671938 -6.30903 -0.394308 0.0550575 -0.394308 -0.503437 GPRESSURE: 678000 2.74556 0.671938 0.0550575 0.671938 -6.30903 -0.394308 0.0550575 -0.394308 -0.503437 PRESSAVG: 678000 0.781061 0.100815 0.139936 0.100815 -6.44499 -0.0473576 0.139936 -0.0473576 -0.0770436 GPRESSAVG: 678000 0.781061 0.100815 0.139936 0.100815 -6.44499 -0.0473576 0.139936 -0.0473576 -0.0770436 ENERGY: 678000 2465.5764 759.1090 0.0000 0.0000 -57480.6801 -34067.0046 0.0000 0.0000 1678.9692 -86644.0301 308.4687 -86636.0275 -86638.9480 310.6643 -1.3556 -1.3556 55000000.0000 -1.9137 -1.9137 PRESSURE: 679000 0.837278 0.539017 -0.302974 0.539017 -7.58886 -0.383866 -0.302974 -0.383866 0.183247 GPRESSURE: 679000 0.837278 0.539017 -0.302974 0.539017 -7.58886 -0.383866 -0.302974 -0.383866 0.183247 PRESSAVG: 679000 0.403499 0.459782 0.444983 0.459782 -6.20898 -0.0653625 0.444983 -0.0653625 -0.22388 GPRESSAVG: 679000 0.403499 0.459782 0.444983 0.459782 -6.20898 -0.0653625 0.444983 -0.0653625 -0.22388 ENERGY: 679000 2461.6913 758.1091 0.0000 0.0000 -57456.0825 -34124.3530 0.0000 0.0000 1696.6705 -86663.9645 311.7209 -86657.1747 -86652.8940 310.9713 -2.1894 -2.1894 55000000.0000 -2.0098 -2.0098 PRESSURE: 680000 -1.6323 0.83451 0.306649 0.83451 -5.53495 0.186583 0.306649 0.186583 0.952455 GPRESSURE: 680000 -1.6323 0.83451 0.306649 0.83451 -5.53495 0.186583 0.306649 0.186583 0.952455 PRESSAVG: 680000 -0.0705472 0.244237 0.40575 0.244237 -6.43039 0.186021 0.40575 0.186021 0.218005 GPRESSAVG: 680000 -0.0705472 0.244237 0.40575 0.244237 -6.43039 0.186021 0.40575 0.186021 0.218005 TIMING: 680000 CPU: 8049.73, 0.0120688/step Wall: 8140.9, 0.0124199/step, 170.155 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 680000 2341.9695 706.8920 0.0000 0.0000 -57456.9573 -33914.8758 0.0000 0.0000 1651.6828 -86671.2888 303.4555 -86661.7158 -86669.2550 310.9799 -2.0716 -2.0716 55000000.0000 -2.0943 -2.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 681000 -1.47119 0.618855 -0.845777 0.618855 -5.60495 -0.24105 -0.845777 -0.24105 0.776496 GPRESSURE: 681000 -1.47119 0.618855 -0.845777 0.618855 -5.60495 -0.24105 -0.845777 -0.24105 0.776496 PRESSAVG: 681000 -0.738704 0.41644 -0.216569 0.41644 -6.56661 0.313141 -0.216569 0.313141 0.155531 GPRESSAVG: 681000 -0.738704 0.41644 -0.216569 0.41644 -6.56661 0.313141 -0.216569 0.313141 0.155531 ENERGY: 681000 2506.4147 717.0263 0.0000 0.0000 -57445.4896 -34078.0140 0.0000 0.0000 1667.5280 -86632.5346 306.3667 -86620.3132 -86639.8016 310.3145 -2.0999 -2.0999 55000000.0000 -2.3833 -2.3833 PRESSURE: 682000 -2.36307 0.217429 0.391465 0.217429 -8.01149 -0.265556 0.391465 -0.265556 -1.95338 GPRESSURE: 682000 -2.36307 0.217429 0.391465 0.217429 -8.01149 -0.265556 0.391465 -0.265556 -1.95338 PRESSAVG: 682000 -0.831485 0.227748 0.096775 0.227748 -7.06082 -0.102672 0.096775 -0.102672 -0.544715 GPRESSAVG: 682000 -0.831485 0.227748 0.096775 0.227748 -7.06082 -0.102672 0.096775 -0.102672 -0.544715 ENERGY: 682000 2441.2800 769.0192 0.0000 0.0000 -57427.0217 -34058.6548 0.0000 0.0000 1672.0672 -86603.3102 307.2006 -86592.4670 -86605.7960 310.4363 -4.1093 -4.1093 55000000.0000 -2.8123 -2.8123 PRESSURE: 683000 -1.57503 1.29914 -0.433191 1.29914 -7.58076 0.291592 -0.433191 0.291592 -0.483187 GPRESSURE: 683000 -1.57503 1.29914 -0.433191 1.29914 -7.58076 0.291592 -0.433191 0.291592 -0.483187 PRESSAVG: 683000 -0.459892 0.54167 0.115592 0.54167 -5.95973 -0.119038 0.115592 -0.119038 -0.0258922 GPRESSAVG: 683000 -0.459892 0.54167 0.115592 0.54167 -5.95973 -0.119038 0.115592 -0.119038 -0.0258922 ENERGY: 683000 2466.5921 714.7310 0.0000 0.0000 -57241.0216 -34243.4602 0.0000 0.0000 1690.0956 -86613.0632 310.5129 -86608.9262 -86597.6372 310.5046 -3.2130 -3.2130 55000000.0000 -2.1485 -2.1485 PRESSURE: 684000 1.03903 0.118257 -0.120373 0.118257 -7.00274 -0.578002 -0.120373 -0.578002 -0.403509 GPRESSURE: 684000 1.03903 0.118257 -0.120373 0.118257 -7.00274 -0.578002 -0.120373 -0.578002 -0.403509 PRESSAVG: 684000 -0.399737 0.456551 -0.254504 0.456551 -6.42637 -0.139231 -0.254504 -0.139231 0.063367 GPRESSAVG: 684000 -0.399737 0.456551 -0.254504 0.456551 -6.42637 -0.139231 -0.254504 -0.139231 0.063367 ENERGY: 684000 2461.2461 720.4768 0.0000 0.0000 -57290.8338 -34173.8861 0.0000 0.0000 1643.0438 -86639.9533 301.8683 -86629.3538 -86642.7877 310.1601 -2.1224 -2.1224 55000000.0000 -2.2542 -2.2542 PRESSURE: 685000 1.40676 0.0493894 -0.633561 0.0493894 -5.19378 -0.30618 -0.633561 -0.30618 -0.592243 GPRESSURE: 685000 1.40676 0.0493894 -0.633561 0.0493894 -5.19378 -0.30618 -0.633561 -0.30618 -0.592243 PRESSAVG: 685000 0.467907 0.328697 0.151704 0.328697 -6.11218 0.0966161 0.151704 0.0966161 0.414063 GPRESSAVG: 685000 0.467907 0.328697 0.151704 0.328697 -6.11218 0.0966161 0.151704 0.0966161 0.414063 ENERGY: 685000 2438.0366 693.5815 0.0000 0.0000 -57423.1455 -34058.8836 0.0000 0.0000 1690.1798 -86660.2311 310.5284 -86653.1207 -86649.2441 310.0193 -1.4598 -1.4598 55000000.0000 -1.7434 -1.7434 PRESSURE: 686000 0.610321 1.05861 -0.525996 1.05861 -4.849 0.183225 -0.525996 0.183225 0.0420713 GPRESSURE: 686000 0.610321 1.05861 -0.525996 1.05861 -4.849 0.183225 -0.525996 0.183225 0.0420713 PRESSAVG: 686000 0.598281 0.484488 -0.258997 0.484488 -6.21001 0.225233 -0.258997 0.225233 0.0128692 GPRESSAVG: 686000 0.598281 0.484488 -0.258997 0.484488 -6.21001 0.225233 -0.258997 0.225233 0.0128692 ENERGY: 686000 2476.4878 732.7134 0.0000 0.0000 -57342.2532 -34232.9760 0.0000 0.0000 1721.8999 -86644.1281 316.3561 -86638.7019 -86629.8091 309.7135 -1.3989 -1.3989 55000000.0000 -1.8663 -1.8663 PRESSURE: 687000 0.540222 0.554829 0.316971 0.554829 -6.16529 0.403808 0.316971 0.403808 -0.715945 GPRESSURE: 687000 0.540222 0.554829 0.316971 0.554829 -6.16529 0.403808 0.316971 0.403808 -0.715945 PRESSAVG: 687000 0.51404 0.294147 -0.354842 0.294147 -5.93792 0.196952 -0.354842 0.196952 0.0637275 GPRESSAVG: 687000 0.51404 0.294147 -0.354842 0.294147 -5.93792 0.196952 -0.354842 0.196952 0.0637275 ENERGY: 687000 2451.3754 720.5402 0.0000 0.0000 -57443.8953 -34046.0558 0.0000 0.0000 1736.7622 -86581.2733 319.0867 -86580.4114 -86555.9620 309.7989 -2.1137 -2.1137 55000000.0000 -1.7867 -1.7867 PRESSURE: 688000 0.704956 0.350294 -0.207338 0.350294 -4.20135 -0.539772 -0.207338 -0.539772 -0.43907 GPRESSURE: 688000 0.704956 0.350294 -0.207338 0.350294 -4.20135 -0.539772 -0.207338 -0.539772 -0.43907 PRESSAVG: 688000 0.0597466 0.474908 -0.100706 0.474908 -5.68317 0.0793882 -0.100706 0.0793882 -0.0795427 GPRESSAVG: 688000 0.0597466 0.474908 -0.100706 0.474908 -5.68317 0.0793882 -0.100706 0.0793882 -0.0795427 ENERGY: 688000 2416.5857 735.0729 0.0000 0.0000 -57428.4681 -34046.4561 0.0000 0.0000 1693.5522 -86629.7134 311.1479 -86622.3297 -86622.0125 309.9524 -1.3118 -1.3118 55000000.0000 -1.9010 -1.9010 PRESSURE: 689000 1.32458 1.20939 -1.09671 1.20939 -6.34205 0.529485 -1.09671 0.529485 0.12713 GPRESSURE: 689000 1.32458 1.20939 -1.09671 1.20939 -6.34205 0.529485 -1.09671 0.529485 0.12713 PRESSAVG: 689000 0.335455 0.426206 -0.110631 0.426206 -5.88128 -0.265696 -0.110631 -0.265696 -0.00820776 GPRESSAVG: 689000 0.335455 0.426206 -0.110631 0.426206 -5.88128 -0.265696 -0.110631 -0.265696 -0.00820776 ENERGY: 689000 2541.3466 740.9717 0.0000 0.0000 -57486.2883 -34092.7586 0.0000 0.0000 1722.6567 -86574.0718 316.4952 -86572.4148 -86552.7301 310.1489 -1.6301 -1.6301 55000000.0000 -1.8513 -1.8513 PRESSURE: 690000 -0.481485 0.178975 0.081753 0.178975 -5.59941 0.236889 0.081753 0.236889 -1.12602 GPRESSURE: 690000 -0.481485 0.178975 0.081753 0.178975 -5.59941 0.236889 0.081753 0.236889 -1.12602 PRESSAVG: 690000 0.672044 0.602117 0.106916 0.602117 -5.56644 0.0219301 0.106916 0.0219301 0.24779 GPRESSAVG: 690000 0.672044 0.602117 0.106916 0.602117 -5.56644 0.0219301 0.106916 0.0219301 0.24779 TIMING: 690000 CPU: 8169.44, 0.0119714/step Wall: 8261.87, 0.012097/step, 165.699 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 690000 2490.5115 709.9585 0.0000 0.0000 -57377.2620 -34138.4510 0.0000 0.0000 1633.7437 -86681.4992 300.1596 -86672.0152 -86680.0910 309.9674 -2.4023 -2.4023 55000000.0000 -1.5489 -1.5489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING COORDINATES TO DCD FILE AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 0.44969 1.70613 -1.04508 1.70613 -5.70073 0.34466 -1.04508 0.34466 1.47931 GPRESSURE: 691000 0.44969 1.70613 -1.04508 1.70613 -5.70073 0.34466 -1.04508 0.34466 1.47931 PRESSAVG: 691000 0.163967 0.511765 0.129404 0.511765 -6.18013 0.16936 0.129404 0.16936 0.0859961 GPRESSAVG: 691000 0.163967 0.511765 0.129404 0.511765 -6.18013 0.16936 0.129404 0.16936 0.0859961 ENERGY: 691000 2454.1759 744.4838 0.0000 0.0000 -57455.7292 -34066.1029 0.0000 0.0000 1725.0805 -86598.0919 316.9405 -86596.0133 -86576.0986 309.7956 -1.2572 -1.2572 55000000.0000 -1.9767 -1.9767 PRESSURE: 692000 0.545159 0.641406 0.0406062 0.641406 -7.56559 -0.421222 0.0406062 -0.421222 -1.68273 GPRESSURE: 692000 0.545159 0.641406 0.0406062 0.641406 -7.56559 -0.421222 0.0406062 -0.421222 -1.68273 PRESSAVG: 692000 -0.205168 0.576963 -0.079334 0.576963 -6.43281 0.240353 -0.079334 0.240353 -0.0840502 GPRESSAVG: 692000 -0.205168 0.576963 -0.079334 0.576963 -6.43281 0.240353 -0.079334 0.240353 -0.0840502 ENERGY: 692000 2439.6327 724.8729 0.0000 0.0000 -57353.2563 -34134.9009 0.0000 0.0000 1658.2110 -86665.4406 304.6549 -86652.4508 -86674.3082 310.2253 -2.9011 -2.9011 55000000.0000 -2.2407 -2.2407 PRESSURE: 693000 0.776866 -0.127865 -0.255646 -0.127865 -6.75488 -1.40819 -0.255646 -1.40819 0.150515 GPRESSURE: 693000 0.776866 -0.127865 -0.255646 -0.127865 -6.75488 -1.40819 -0.255646 -1.40819 0.150515 PRESSAVG: 693000 0.214329 0.582815 0.102126 0.582815 -6.67768 0.0718625 0.102126 0.0718625 -0.0981258 GPRESSAVG: 693000 0.214329 0.582815 0.102126 0.582815 -6.67768 0.0718625 0.102126 0.0718625 -0.0981258 ENERGY: 693000 2421.9875 719.3964 0.0000 0.0000 -57466.1362 -33956.0751 0.0000 0.0000 1692.8050 -86588.0223 311.0107 -86579.2550 -86584.7401 310.2152 -1.9425 -1.9425 55000000.0000 -2.1872 -2.1872 PRESSURE: 694000 -0.0518952 0.743303 0.837813 0.743303 -5.93526 -0.532387 0.837813 -0.532387 0.685072 GPRESSURE: 694000 -0.0518952 0.743303 0.837813 0.743303 -5.93526 -0.532387 0.837813 -0.532387 0.685072 PRESSAVG: 694000 0.000357077 0.581617 0.104481 0.581617 -6.03713 -0.0540011 0.104481 -0.0540011 0.323799 GPRESSAVG: 694000 0.000357077 0.581617 0.104481 0.581617 -6.03713 -0.0540011 0.104481 -0.0540011 0.323799 ENERGY: 694000 2430.4174 716.0568 0.0000 0.0000 -57332.1534 -34182.9082 0.0000 0.0000 1604.1616 -86764.4258 294.7247 -86742.0525 -86798.0170 309.7264 -1.7674 -1.7674 55000000.0000 -1.9043 -1.9043 PRESSURE: 695000 1.20702 0.648078 0.0241285 0.648078 -5.34981 -0.120622 0.0241285 -0.120622 -0.245133 GPRESSURE: 695000 1.20702 0.648078 0.0241285 0.648078 -5.34981 -0.120622 0.0241285 -0.120622 -0.245133 PRESSAVG: 695000 0.769879 0.33768 0.135632 0.33768 -5.91912 0.0638741 0.135632 0.0638741 0.36931 GPRESSAVG: 695000 0.769879 0.33768 0.135632 0.33768 -5.91912 0.0638741 0.135632 0.0638741 0.36931 ENERGY: 695000 2436.4206 743.7044 0.0000 0.0000 -57353.5543 -34038.1822 0.0000 0.0000 1646.4044 -86565.2070 302.4857 -86559.9935 -86551.1519 310.1168 -1.4626 -1.4626 55000000.0000 -1.5933 -1.5933 PRESSURE: 696000 0.664337 0.574176 0.267428 0.574176 -5.5546 0.0689628 0.267428 0.0689628 0.541763 GPRESSURE: 696000 0.664337 0.574176 0.267428 0.574176 -5.5546 0.0689628 0.267428 0.0689628 0.541763 PRESSAVG: 696000 1.22156 0.463729 0.242578 0.463729 -5.94182 0.134568 0.242578 0.134568 -0.0419739 GPRESSAVG: 696000 1.22156 0.463729 0.242578 0.463729 -5.94182 0.134568 0.242578 0.134568 -0.0419739 ENERGY: 696000 2463.4918 727.2216 0.0000 0.0000 -57451.9523 -34066.6526 0.0000 0.0000 1712.5887 -86615.3029 314.6454 -86608.6739 -86606.9571 309.2847 -1.4495 -1.4495 55000000.0000 -1.5874 -1.5874 PRESSURE: 697000 0.28054 -0.0691341 0.558726 -0.0691341 -7.05451 -0.115197 0.558726 -0.115197 -0.499594 GPRESSURE: 697000 0.28054 -0.0691341 0.558726 -0.0691341 -7.05451 -0.115197 0.558726 -0.115197 -0.499594 PRESSAVG: 697000 0.275049 0.46073 0.258861 0.46073 -6.38498 0.20629 0.258861 0.20629 -0.0364124 GPRESSAVG: 697000 0.275049 0.46073 0.258861 0.46073 -6.38498 0.20629 0.258861 0.20629 -0.0364124 ENERGY: 697000 2475.8876 748.0362 0.0000 0.0000 -57381.8497 -34151.4670 0.0000 0.0000 1655.0824 -86654.3105 304.0801 -86641.6505 -86661.4715 309.7823 -2.4245 -2.4245 55000000.0000 -2.0488 -2.0488 PRESSURE: 698000 1.81143 1.22435 0.446878 1.22435 -7.07172 -0.22661 0.446878 -0.22661 -0.250789 GPRESSURE: 698000 1.81143 1.22435 0.446878 1.22435 -7.07172 -0.22661 0.446878 -0.22661 -0.250789 PRESSAVG: 698000 0.491548 0.403295 -0.0414025 0.403295 -6.00416 -0.127264 -0.0414025 -0.127264 0.183931 GPRESSAVG: 698000 0.491548 0.403295 -0.0414025 0.403295 -6.00416 -0.127264 -0.0414025 -0.127264 0.183931 ENERGY: 698000 2437.2529 742.5804 0.0000 0.0000 -57440.0149 -34089.8971 0.0000 0.0000 1693.1475 -86656.9311 311.0736 -86650.7671 -86642.8033 310.1352 -1.8370 -1.8370 55000000.0000 -1.7762 -1.7762 PRESSURE: 699000 2.16272 -0.224689 -0.257795 -0.224689 -5.2025 0.185396 -0.257795 0.185396 0.631126 GPRESSURE: 699000 2.16272 -0.224689 -0.257795 -0.224689 -5.2025 0.185396 -0.257795 0.185396 0.631126 PRESSAVG: 699000 0.883127 0.0870369 0.0475397 0.0870369 -6.11704 -0.151988 0.0475397 -0.151988 -0.133341 GPRESSAVG: 699000 0.883127 0.0870369 0.0475397 0.0870369 -6.11704 -0.151988 0.0475397 -0.151988 -0.133341 ENERGY: 699000 2467.6377 731.7532 0.0000 0.0000 -57406.1706 -34118.7377 0.0000 0.0000 1718.0425 -86607.4749 315.6474 -86597.6897 -86608.4627 309.7276 -0.8029 -0.8029 55000000.0000 -1.7891 -1.7891 PRESSURE: 700000 0.921103 -0.159233 -0.517301 -0.159233 -6.14737 -0.573919 -0.517301 -0.573919 0.344354 GPRESSURE: 700000 0.921103 -0.159233 -0.517301 -0.159233 -6.14737 -0.573919 -0.517301 -0.573919 0.344354 PRESSAVG: 700000 0.883879 -0.118673 0.402488 -0.118673 -6.0502 -0.218381 0.402488 -0.218381 0.40119 GPRESSAVG: 700000 0.883879 -0.118673 0.402488 -0.118673 -6.0502 -0.218381 0.402488 -0.218381 0.40119 TIMING: 700000 CPU: 8289.27, 0.0119827/step Wall: 8382.7, 0.0120825/step, 165.467 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 700000 2443.3820 762.3107 0.0000 0.0000 -57403.6388 -34101.8974 0.0000 0.0000 1704.5522 -86595.2913 313.1689 -86593.2198 -86572.4880 310.2751 -1.6273 -1.6273 55000000.0000 -1.5884 -1.5884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING COORDINATES TO DCD FILE AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 701000 1.06011 0.814068 0.203976 0.814068 -5.61504 -0.44167 0.203976 -0.44167 1.3557 GPRESSURE: 701000 1.06011 0.814068 0.203976 0.814068 -5.61504 -0.44167 0.203976 -0.44167 1.3557 PRESSAVG: 701000 0.508446 0.24702 -0.102992 0.24702 -6.09281 0.312808 -0.102992 0.312808 -0.0705575 GPRESSAVG: 701000 0.508446 0.24702 -0.102992 0.24702 -6.09281 0.312808 -0.102992 0.312808 -0.0705575 ENERGY: 701000 2434.1131 707.3092 0.0000 0.0000 -57443.6813 -34017.4711 0.0000 0.0000 1697.9521 -86621.7780 311.9563 -86619.2579 -86602.4397 310.3609 -1.0664 -1.0664 55000000.0000 -1.8850 -1.8850 PRESSURE: 702000 0.231842 0.633822 1.15271 0.633822 -6.74774 0.021218 1.15271 0.021218 0.142423 GPRESSURE: 702000 0.231842 0.633822 1.15271 0.633822 -6.74774 0.021218 1.15271 0.021218 0.142423 PRESSAVG: 702000 0.695382 0.350967 -0.0943365 0.350967 -6.27582 0.260967 -0.0943365 0.260967 0.367836 GPRESSAVG: 702000 0.695382 0.350967 -0.0943365 0.350967 -6.27582 0.260967 -0.0943365 0.260967 0.367836 ENERGY: 702000 2444.0158 691.7144 0.0000 0.0000 -57326.6191 -34136.1108 0.0000 0.0000 1723.1248 -86603.8748 316.5812 -86593.2600 -86607.1783 309.6516 -2.1245 -2.1245 55000000.0000 -1.7375 -1.7375 PRESSURE: 703000 0.44198 0.352297 0.130531 0.352297 -5.84646 -0.436043 0.130531 -0.436043 -0.444576 GPRESSURE: 703000 0.44198 0.352297 0.130531 0.352297 -5.84646 -0.436043 0.130531 -0.436043 -0.444576 PRESSAVG: 703000 0.892371 0.268771 0.111577 0.268771 -6.33549 -0.0378056 0.111577 -0.0378056 0.11738 GPRESSAVG: 703000 0.892371 0.268771 0.111577 0.268771 -6.33549 -0.0378056 0.111577 -0.0378056 0.11738 ENERGY: 703000 2430.8844 739.2810 0.0000 0.0000 -57352.4306 -34114.0577 0.0000 0.0000 1703.3585 -86592.9644 312.9496 -86591.1374 -86570.1033 309.7924 -1.9497 -1.9497 55000000.0000 -1.7752 -1.7752 PRESSURE: 704000 -0.557773 -1.07088 -1.41546 -1.07088 -6.30758 -0.226688 -1.41546 -0.226688 -0.549644 GPRESSURE: 704000 -0.557773 -1.07088 -1.41546 -1.07088 -6.30758 -0.226688 -1.41546 -0.226688 -0.549644 PRESSAVG: 704000 0.999083 0.259855 0.334693 0.259855 -5.9509 -0.178205 0.334693 -0.178205 0.171222 GPRESSAVG: 704000 0.999083 0.259855 0.334693 0.259855 -5.9509 -0.178205 0.334693 -0.178205 0.171222 ENERGY: 704000 2449.5380 723.1016 0.0000 0.0000 -57374.4188 -34120.2560 0.0000 0.0000 1645.4252 -86676.6098 302.3058 -86675.3453 -86650.1937 310.3067 -2.4717 -2.4717 55000000.0000 -1.5935 -1.5935 PRESSURE: 705000 1.08589 -0.134941 -0.283866 -0.134941 -5.70216 0.226813 -0.283866 0.226813 0.00285131 GPRESSURE: 705000 1.08589 -0.134941 -0.283866 -0.134941 -5.70216 0.226813 -0.283866 0.226813 0.00285131 PRESSAVG: 705000 0.931239 0.19275 -0.39088 0.19275 -5.7991 0.192315 -0.39088 0.192315 -0.0495047 GPRESSAVG: 705000 0.931239 0.19275 -0.39088 0.19275 -5.7991 0.192315 -0.39088 0.192315 -0.0495047 ENERGY: 705000 2444.6604 743.2981 0.0000 0.0000 -57396.6324 -34206.2386 0.0000 0.0000 1642.0161 -86772.8963 301.6795 -86757.1707 -86786.0419 309.8470 -1.5378 -1.5378 55000000.0000 -1.6391 -1.6391 PRESSURE: 706000 -0.665941 0.145537 -0.25791 0.145537 -6.61705 -0.744438 -0.25791 -0.744438 -0.33147 GPRESSURE: 706000 -0.665941 0.145537 -0.25791 0.145537 -6.61705 -0.744438 -0.25791 -0.744438 -0.33147 PRESSAVG: 706000 0.894988 0.18574 -0.303524 0.18574 -5.68982 -0.115395 -0.303524 -0.115395 0.329866 GPRESSAVG: 706000 0.894988 0.18574 -0.303524 0.18574 -5.68982 -0.115395 -0.303524 -0.115395 0.329866 ENERGY: 706000 2468.2710 748.9853 0.0000 0.0000 -57389.6627 -34207.8946 0.0000 0.0000 1734.1062 -86646.1948 318.5987 -86636.6559 -86645.6135 310.4071 -2.5382 -2.5382 55000000.0000 -1.4883 -1.4883 PRESSURE: 707000 -0.105551 0.371623 -0.224611 0.371623 -6.78213 -0.488273 -0.224611 -0.488273 -1.17639 GPRESSURE: 707000 -0.105551 0.371623 -0.224611 0.371623 -6.78213 -0.488273 -0.224611 -0.488273 -1.17639 PRESSAVG: 707000 0.339343 0.292093 0.00997874 0.292093 -6.43628 -0.402913 0.00997874 -0.402913 0.0596675 GPRESSAVG: 707000 0.339343 0.292093 0.00997874 0.292093 -6.43628 -0.402913 0.00997874 -0.402913 0.0596675 ENERGY: 707000 2573.6809 743.4886 0.0000 0.0000 -57551.2705 -34137.6161 0.0000 0.0000 1730.5497 -86641.1674 317.9453 -86633.9849 -86634.1005 310.0712 -2.6880 -2.6880 55000000.0000 -2.0124 -2.0124 PRESSURE: 708000 -0.745164 1.00461 -0.42019 1.00461 -5.60675 0.927253 -0.42019 0.927253 0.763496 GPRESSURE: 708000 -0.745164 1.00461 -0.42019 1.00461 -5.60675 0.927253 -0.42019 0.927253 0.763496 PRESSAVG: 708000 0.148605 0.140927 -0.418463 0.140927 -6.36944 -0.0800071 -0.418463 -0.0800071 0.331883 GPRESSAVG: 708000 0.148605 0.140927 -0.418463 0.140927 -6.36944 -0.0800071 -0.418463 -0.0800071 0.331883 ENERGY: 708000 2479.2170 781.2344 0.0000 0.0000 -57503.8781 -34109.9951 0.0000 0.0000 1646.3129 -86707.1090 302.4689 -86699.3178 -86700.7393 310.7715 -1.8628 -1.8628 55000000.0000 -1.9630 -1.9630 PRESSURE: 709000 -0.502782 -0.176211 0.833275 -0.176211 -5.90003 -0.0563761 0.833275 -0.0563761 0.652989 GPRESSURE: 709000 -0.502782 -0.176211 0.833275 -0.176211 -5.90003 -0.0563761 0.833275 -0.0563761 0.652989 PRESSAVG: 709000 0.112153 0.141785 -0.0916836 0.141785 -5.96529 0.266106 -0.0916836 0.266106 0.854211 GPRESSAVG: 709000 0.112153 0.141785 -0.0916836 0.141785 -5.96529 0.266106 -0.0916836 0.266106 0.854211 ENERGY: 709000 2484.8050 752.2953 0.0000 0.0000 -57467.2946 -34139.0477 0.0000 0.0000 1667.0311 -86702.2109 306.2754 -86696.1803 -86692.3969 309.8328 -1.9166 -1.9166 55000000.0000 -1.6663 -1.6663 PRESSURE: 710000 -0.0139312 0.609945 -0.610279 0.609945 -7.087 0.836935 -0.610279 0.836935 -0.529833 GPRESSURE: 710000 -0.0139312 0.609945 -0.610279 0.609945 -7.087 0.836935 -0.610279 0.836935 -0.529833 PRESSAVG: 710000 -0.413808 0.368921 -0.0258295 0.368921 -6.63262 0.0946718 -0.0258295 0.0946718 -0.0624295 GPRESSAVG: 710000 -0.413808 0.368921 -0.0258295 0.368921 -6.63262 0.0946718 -0.0258295 0.0946718 -0.0624295 TIMING: 710000 CPU: 8409.12, 0.011985/step Wall: 8503.8, 0.0121098/step, 165.807 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 710000 2439.6357 738.4833 0.0000 0.0000 -57370.6427 -34167.1741 0.0000 0.0000 1680.0020 -86679.6958 308.6584 -86668.4000 -86682.7450 309.7878 -2.5436 -2.5436 55000000.0000 -2.3696 -2.3696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 710000 WRITING COORDINATES TO DCD FILE AT STEP 710000 WRITING COORDINATES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 711000 0.112002 0.294805 0.393407 0.294805 -7.51696 -0.550415 0.393407 -0.550415 -1.79257 GPRESSURE: 711000 0.112002 0.294805 0.393407 0.294805 -7.51696 -0.550415 0.393407 -0.550415 -1.79257 PRESSAVG: 711000 0.027646 0.375929 0.0847649 0.375929 -6.64484 0.270393 0.0847649 0.270393 -0.0631211 GPRESSAVG: 711000 0.027646 0.375929 0.0847649 0.375929 -6.64484 0.270393 0.0847649 0.270393 -0.0631211 ENERGY: 711000 2465.1988 732.9400 0.0000 0.0000 -57412.2661 -34141.3626 0.0000 0.0000 1668.9719 -86686.5180 306.6319 -86678.2928 -86681.4453 309.4350 -3.0658 -3.0658 55000000.0000 -2.2268 -2.2268 PRESSURE: 712000 -0.826564 0.935589 -0.312434 0.935589 -6.98314 -0.278114 -0.312434 -0.278114 -0.159671 GPRESSURE: 712000 -0.826564 0.935589 -0.312434 0.935589 -6.98314 -0.278114 -0.312434 -0.278114 -0.159671 PRESSAVG: 712000 -0.0673693 -0.0303447 -0.00788081 -0.0303447 -6.39609 -0.000898872 -0.00788081 -0.000898872 -0.00222102 GPRESSAVG: 712000 -0.0673693 -0.0303447 -0.00788081 -0.0303447 -6.39609 -0.000898872 -0.00788081 -0.000898872 -0.00222102 ENERGY: 712000 2470.6263 723.4272 0.0000 0.0000 -57454.9509 -34140.9582 0.0000 0.0000 1659.9171 -86741.9385 304.9683 -86736.1917 -86730.0890 309.5130 -2.6565 -2.6565 55000000.0000 -2.1552 -2.1552 PRESSURE: 713000 -1.04035 -0.705782 -0.55948 -0.705782 -7.90191 -0.703576 -0.55948 -0.703576 -0.845881 GPRESSURE: 713000 -1.04035 -0.705782 -0.55948 -0.705782 -7.90191 -0.703576 -0.55948 -0.703576 -0.845881 PRESSAVG: 713000 0.233311 0.0254477 0.0184195 0.0254477 -6.15538 0.0806736 0.0184195 0.0806736 -0.147079 GPRESSAVG: 713000 0.233311 0.0254477 0.0184195 0.0254477 -6.15538 0.0806736 0.0184195 0.0806736 -0.147079 ENERGY: 713000 2400.7075 708.9830 0.0000 0.0000 -57325.5047 -34237.5125 0.0000 0.0000 1681.5139 -86771.8128 308.9362 -86759.2885 -86776.2037 309.7476 -3.2627 -3.2627 55000000.0000 -2.0231 -2.0231 PRESSURE: 714000 -0.0516629 -0.36123 -0.741369 -0.36123 -5.61015 -0.0307101 -0.741369 -0.0307101 -0.0314518 GPRESSURE: 714000 -0.0516629 -0.36123 -0.741369 -0.36123 -5.61015 -0.0307101 -0.741369 -0.0307101 -0.0314518 PRESSAVG: 714000 -0.162148 -0.104499 0.358969 -0.104499 -6.13894 -0.0468278 0.358969 -0.0468278 -0.0906983 GPRESSAVG: 714000 -0.162148 -0.104499 0.358969 -0.104499 -6.13894 -0.0468278 0.358969 -0.0468278 -0.0906983 ENERGY: 714000 2462.3092 743.7646 0.0000 0.0000 -57508.6115 -34100.8763 0.0000 0.0000 1708.9535 -86694.4606 313.9775 -86687.7472 -86686.4298 310.0322 -1.8978 -1.8978 55000000.0000 -2.1306 -2.1306 PRESSURE: 715000 -0.38817 -0.563668 -0.255459 -0.563668 -6.43738 0.300723 -0.255459 0.300723 0.75361 GPRESSURE: 715000 -0.38817 -0.563668 -0.255459 -0.563668 -6.43738 0.300723 -0.255459 0.300723 0.75361 PRESSAVG: 715000 -0.62461 -0.379067 -0.20703 -0.379067 -6.14488 -0.227733 -0.20703 -0.227733 0.181433 GPRESSAVG: 715000 -0.62461 -0.379067 -0.20703 -0.379067 -6.14488 -0.227733 -0.20703 -0.227733 0.181433 ENERGY: 715000 2502.8588 726.7894 0.0000 0.0000 -57480.5889 -34113.3914 0.0000 0.0000 1711.6361 -86652.6959 314.4704 -86650.1345 -86632.2113 310.2780 -2.0240 -2.0240 55000000.0000 -2.1960 -2.1960 PRESSURE: 716000 -1.18318 -0.461087 0.192936 -0.461087 -6.68062 1.26249 0.192936 1.26249 -1.31302 GPRESSURE: 716000 -1.18318 -0.461087 0.192936 -0.461087 -6.68062 1.26249 0.192936 1.26249 -1.31302 PRESSAVG: 716000 -0.320907 -0.0749131 0.0300539 -0.0749131 -6.60491 0.253637 0.0300539 0.253637 -0.172354 GPRESSAVG: 716000 -0.320907 -0.0749131 0.0300539 -0.0749131 -6.60491 0.253637 0.0300539 0.253637 -0.172354 ENERGY: 716000 2448.8669 725.9810 0.0000 0.0000 -57396.7171 -34165.3315 0.0000 0.0000 1682.4922 -86704.7086 309.1159 -86695.1258 -86704.3566 310.1597 -3.0589 -3.0589 55000000.0000 -2.3661 -2.3661 PRESSURE: 717000 -0.235901 0.552304 -0.0521312 0.552304 -7.82203 0.446589 -0.0521312 0.446589 -1.17231 GPRESSURE: 717000 -0.235901 0.552304 -0.0521312 0.552304 -7.82203 0.446589 -0.0521312 0.446589 -1.17231 PRESSAVG: 717000 -0.533102 0.141118 0.00104009 0.141118 -5.7933 0.213775 0.00104009 0.213775 0.0692143 GPRESSAVG: 717000 -0.533102 0.141118 0.00104009 0.141118 -5.7933 0.213775 0.00104009 0.213775 0.0692143 ENERGY: 717000 2447.4064 704.4083 0.0000 0.0000 -57366.3594 -34215.6673 0.0000 0.0000 1690.6173 -86739.5948 310.6087 -86727.9917 -86743.9022 310.4457 -3.0767 -3.0767 55000000.0000 -2.0857 -2.0857 PRESSURE: 718000 -1.02281 -0.341903 0.702143 -0.341903 -5.56038 0.286026 0.702143 0.286026 0.560084 GPRESSURE: 718000 -1.02281 -0.341903 0.702143 -0.341903 -5.56038 0.286026 0.702143 0.286026 0.560084 PRESSAVG: 718000 -0.581749 0.0532826 -0.253845 0.0532826 -5.98283 -0.0167912 -0.253845 -0.0167912 0.0620446 GPRESSAVG: 718000 -0.581749 0.0532826 -0.253845 0.0532826 -5.98283 -0.0167912 -0.253845 -0.0167912 0.0620446 ENERGY: 718000 2471.3428 756.4327 0.0000 0.0000 -57455.2772 -34164.5496 0.0000 0.0000 1652.4842 -86739.5671 303.6027 -86719.2450 -86768.7626 310.2011 -2.0077 -2.0077 55000000.0000 -2.1675 -2.1675 PRESSURE: 719000 1.28635 0.384405 1.19024 0.384405 -6.22045 0.191333 1.19024 0.191333 -0.553114 GPRESSURE: 719000 1.28635 0.384405 1.19024 0.384405 -6.22045 0.191333 1.19024 0.191333 -0.553114 PRESSAVG: 719000 0.137592 0.0983625 0.194679 0.0983625 -5.54665 0.0995977 0.194679 0.0995977 0.0943859 GPRESSAVG: 719000 0.137592 0.0983625 0.194679 0.0983625 -5.54665 0.0995977 0.194679 0.0995977 0.0943859 ENERGY: 719000 2490.2946 729.5763 0.0000 0.0000 -57480.7296 -34153.7054 0.0000 0.0000 1709.0227 -86705.5413 313.9903 -86705.6049 -86675.9075 309.9177 -1.8291 -1.8291 55000000.0000 -1.7716 -1.7716 PRESSURE: 720000 -1.08285 -0.0601923 -0.0678398 -0.0601923 -7.2513 -0.71789 -0.0678398 -0.71789 -1.09383 GPRESSURE: 720000 -1.08285 -0.0601923 -0.0678398 -0.0601923 -7.2513 -0.71789 -0.0678398 -0.71789 -1.09383 PRESSAVG: 720000 -0.566793 0.340794 0.0633484 0.340794 -6.22118 -0.123249 0.0633484 -0.123249 -0.0413964 GPRESSAVG: 720000 -0.566793 0.340794 0.0633484 0.340794 -6.22118 -0.123249 0.0633484 -0.123249 -0.0413964 TIMING: 720000 CPU: 8528.45, 0.0119328/step Wall: 8624.13, 0.0120332/step, 164.725 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 720000 2415.6973 731.4170 0.0000 0.0000 -57403.0494 -34132.6459 0.0000 0.0000 1616.3578 -86772.2232 296.9654 -86759.0240 -86781.4453 309.4250 -3.1427 -3.1427 55000000.0000 -2.2765 -2.2765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 WRITING COORDINATES TO DCD FILE AT STEP 720000 WRITING COORDINATES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 720000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 721000 0.0573032 -0.231339 -0.470178 -0.231339 -7.1664 0.480281 -0.470178 0.480281 -0.164385 GPRESSURE: 721000 0.0573032 -0.231339 -0.470178 -0.231339 -7.1664 0.480281 -0.470178 0.480281 -0.164385 PRESSAVG: 721000 -0.686999 0.117867 0.285206 0.117867 -6.52196 0.135214 0.285206 0.135214 -0.390856 GPRESSAVG: 721000 -0.686999 0.117867 0.285206 0.117867 -6.52196 0.135214 0.285206 0.135214 -0.390856 ENERGY: 721000 2446.4806 726.6918 0.0000 0.0000 -57399.9607 -34166.3828 0.0000 0.0000 1633.1483 -86760.0229 300.0502 -86747.9052 -86764.5916 309.7860 -2.4245 -2.4245 55000000.0000 -2.5333 -2.5333 PRESSURE: 722000 -0.0129966 0.301691 0.433936 0.301691 -6.59819 -0.407727 0.433936 -0.407727 0.425654 GPRESSURE: 722000 -0.0129966 0.301691 0.433936 0.301691 -6.59819 -0.407727 0.433936 -0.407727 0.425654 PRESSAVG: 722000 -0.178961 0.00509403 -0.29642 0.00509403 -6.44421 0.185986 -0.29642 0.185986 -0.0954459 GPRESSAVG: 722000 -0.178961 0.00509403 -0.29642 0.00509403 -6.44421 0.185986 -0.29642 0.185986 -0.0954459 ENERGY: 722000 2439.9650 741.7093 0.0000 0.0000 -57464.9598 -34136.4512 0.0000 0.0000 1658.0501 -86761.6865 304.6253 -86756.4578 -86746.3080 310.4327 -2.0618 -2.0618 55000000.0000 -2.2395 -2.2395 PRESSURE: 723000 0.754437 -0.0777629 -0.553552 -0.0777629 -5.89545 0.285536 -0.553552 0.285536 0.55438 GPRESSURE: 723000 0.754437 -0.0777629 -0.553552 -0.0777629 -5.89545 0.285536 -0.553552 0.285536 0.55438 PRESSAVG: 723000 -0.455298 0.146957 -0.247245 0.146957 -6.00416 0.110904 -0.247245 0.110904 0.103877 GPRESSAVG: 723000 -0.455298 0.146957 -0.247245 0.146957 -6.00416 0.110904 -0.247245 0.110904 0.103877 ENERGY: 723000 2411.0082 716.8211 0.0000 0.0000 -57469.5551 -34096.5861 0.0000 0.0000 1712.5479 -86725.7638 314.6379 -86732.1985 -86676.4207 310.3661 -1.5289 -1.5289 55000000.0000 -2.1185 -2.1185 PRESSURE: 724000 1.44067 0.0882032 0.0221804 0.0882032 -4.84087 0.636269 0.0221804 0.636269 0.548286 GPRESSURE: 724000 1.44067 0.0882032 0.0221804 0.0882032 -4.84087 0.636269 0.0221804 0.636269 0.548286 PRESSAVG: 724000 0.1743 -0.0339675 -0.0821009 -0.0339675 -6.20069 0.297694 -0.0821009 0.297694 0.0749079 GPRESSAVG: 724000 0.1743 -0.0339675 -0.0821009 -0.0339675 -6.20069 0.297694 -0.0821009 0.297694 0.0749079 ENERGY: 724000 2473.5928 738.1174 0.0000 0.0000 -57439.6002 -34124.0385 0.0000 0.0000 1708.1259 -86643.8025 313.8255 -86636.8700 -86635.4544 309.5997 -0.9506 -0.9506 55000000.0000 -1.9838 -1.9838 PRESSURE: 725000 1.31907 0.378282 -0.264726 0.378282 -6.76456 -0.637337 -0.264726 -0.637337 0.626015 GPRESSURE: 725000 1.31907 0.378282 -0.264726 0.378282 -6.76456 -0.637337 -0.264726 -0.637337 0.626015 PRESSAVG: 725000 -0.143129 -0.0314342 0.0687246 -0.0314342 -6.30082 -0.151238 0.0687246 -0.151238 -0.0258721 GPRESSAVG: 725000 -0.143129 -0.0314342 0.0687246 -0.0314342 -6.30082 -0.151238 0.0687246 -0.151238 -0.0258721 ENERGY: 725000 2423.0483 729.7437 0.0000 0.0000 -57468.5172 -34094.4379 0.0000 0.0000 1730.9427 -86679.2203 318.0175 -86672.8759 -86670.3739 311.1783 -1.6065 -1.6065 55000000.0000 -2.1566 -2.1566 PRESSURE: 726000 0.365752 0.175599 -1.46697 0.175599 -6.63483 -0.134514 -1.46697 -0.134514 -0.354669 GPRESSURE: 726000 0.365752 0.175599 -1.46697 0.175599 -6.63483 -0.134514 -1.46697 -0.134514 -0.354669 PRESSAVG: 726000 0.47491 -0.00107603 -0.172865 -0.00107603 -6.59962 -0.073274 -0.172865 -0.073274 -0.220868 GPRESSAVG: 726000 0.47491 -0.00107603 -0.172865 -0.00107603 -6.59962 -0.073274 -0.172865 -0.073274 -0.220868 ENERGY: 726000 2508.4884 733.1922 0.0000 0.0000 -57463.7371 -34178.8738 0.0000 0.0000 1732.6133 -86668.3170 318.3245 -86664.7308 -86652.0922 310.7642 -2.2079 -2.2079 55000000.0000 -2.1152 -2.1152 PRESSURE: 727000 -0.638314 0.44694 0.934184 0.44694 -6.18414 0.458705 0.934184 0.458705 -0.858896 GPRESSURE: 727000 -0.638314 0.44694 0.934184 0.44694 -6.18414 0.458705 0.934184 0.458705 -0.858896 PRESSAVG: 727000 -0.0371934 -0.27917 -0.0704559 -0.27917 -6.60103 0.328993 -0.0704559 0.328993 -0.430888 GPRESSAVG: 727000 -0.0371934 -0.27917 -0.0704559 -0.27917 -6.60103 0.328993 -0.0704559 0.328993 -0.430888 ENERGY: 727000 2417.2392 726.1054 0.0000 0.0000 -57424.4169 -34119.4140 0.0000 0.0000 1660.6953 -86739.7911 305.1113 -86737.7051 -86715.6871 309.6567 -2.5605 -2.5605 55000000.0000 -2.3564 -2.3564 PRESSURE: 728000 -1.5246 -0.358805 -0.190467 -0.358805 -6.51438 -0.149183 -0.190467 -0.149183 -0.524043 GPRESSURE: 728000 -1.5246 -0.358805 -0.190467 -0.358805 -6.51438 -0.149183 -0.190467 -0.149183 -0.524043 PRESSAVG: 728000 0.0808071 -0.185118 0.345188 -0.185118 -6.31079 0.252855 0.345188 0.252855 -0.166955 GPRESSAVG: 728000 0.0808071 -0.185118 0.345188 -0.185118 -6.31079 0.252855 0.345188 0.252855 -0.166955 ENERGY: 728000 2469.2965 723.9838 0.0000 0.0000 -57349.7957 -34220.8824 0.0000 0.0000 1709.3529 -86668.0449 314.0509 -86661.0747 -86659.7551 309.7427 -2.8543 -2.8543 55000000.0000 -2.1323 -2.1323 PRESSURE: 729000 1.00369 -0.11951 0.52612 -0.11951 -6.7504 -0.589612 0.52612 -0.589612 0.812212 GPRESSURE: 729000 1.00369 -0.11951 0.52612 -0.11951 -6.7504 -0.589612 0.52612 -0.589612 0.812212 PRESSAVG: 729000 -0.341773 -0.0113926 0.320544 -0.0113926 -6.52082 0.0922011 0.320544 0.0922011 -0.0560596 GPRESSAVG: 729000 -0.341773 -0.0113926 0.320544 -0.0113926 -6.52082 0.0922011 0.320544 0.0922011 -0.0560596 ENERGY: 729000 2472.7734 725.1634 0.0000 0.0000 -57474.7085 -34149.8231 0.0000 0.0000 1674.6379 -86751.9568 307.6729 -86741.7891 -86753.2720 310.0971 -1.6448 -1.6448 55000000.0000 -2.3062 -2.3062 PRESSURE: 730000 0.0686564 -0.031831 0.340285 -0.031831 -4.72515 0.167083 0.340285 0.167083 1.16493 GPRESSURE: 730000 0.0686564 -0.031831 0.340285 -0.031831 -4.72515 0.167083 0.340285 0.167083 1.16493 PRESSAVG: 730000 0.162969 0.0515128 0.129664 0.0515128 -6.49824 0.0351404 0.129664 0.0351404 0.144152 GPRESSAVG: 730000 0.162969 0.0515128 0.129664 0.0515128 -6.49824 0.0351404 0.129664 0.0351404 0.144152 TIMING: 730000 CPU: 8647.75, 0.0119308/step Wall: 8744.77, 0.012064/step, 165.113 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 2442.2956 730.6842 0.0000 0.0000 -57484.6141 -34039.2647 0.0000 0.0000 1669.2841 -86681.6149 306.6893 -86675.2124 -86672.3479 309.3407 -1.1639 -1.1639 55000000.0000 -2.0637 -2.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 730000 WRITING COORDINATES TO DCD FILE AT STEP 730000 WRITING COORDINATES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 731000 -0.155648 0.718165 0.578612 0.718165 -6.11021 -0.483522 0.578612 -0.483522 -0.338475 GPRESSURE: 731000 -0.155648 0.718165 0.578612 0.718165 -6.11021 -0.483522 0.578612 -0.483522 -0.338475 PRESSAVG: 731000 -0.209406 0.0509746 0.102006 0.0509746 -5.70835 0.0140736 0.102006 0.0140736 0.247454 GPRESSAVG: 731000 -0.209406 0.0509746 0.102006 0.0509746 -5.70835 0.0140736 0.102006 0.0140736 0.247454 ENERGY: 731000 2438.2710 744.1875 0.0000 0.0000 -57438.0676 -34147.4657 0.0000 0.0000 1660.2658 -86742.8091 305.0324 -86738.7231 -86725.8699 310.0451 -2.2014 -2.2014 55000000.0000 -1.8901 -1.8901 PRESSURE: 732000 -0.851413 -0.450852 0.267004 -0.450852 -5.96606 0.228097 0.267004 0.228097 0.935857 GPRESSURE: 732000 -0.851413 -0.450852 0.267004 -0.450852 -5.96606 0.228097 0.267004 0.228097 0.935857 PRESSAVG: 732000 -0.849023 0.103143 -0.0320166 0.103143 -6.31955 -0.393966 -0.0320166 -0.393966 -0.320017 GPRESSAVG: 732000 -0.849023 0.103143 -0.0320166 0.103143 -6.31955 -0.393966 -0.0320166 -0.393966 -0.320017 ENERGY: 732000 2455.1276 727.7151 0.0000 0.0000 -57404.0238 -34119.9906 0.0000 0.0000 1747.9726 -86593.1990 321.1463 -86590.2543 -86576.7076 310.4400 -1.9605 -1.9605 55000000.0000 -2.4962 -2.4962 PRESSURE: 733000 -0.167131 -0.460711 0.22334 -0.460711 -6.05229 1.21121 0.22334 1.21121 0.301852 GPRESSURE: 733000 -0.167131 -0.460711 0.22334 -0.460711 -6.05229 1.21121 0.22334 1.21121 0.301852 PRESSAVG: 733000 -0.26713 -0.0740458 -0.0343355 -0.0740458 -6.19173 -0.00634132 -0.0343355 -0.00634132 -0.0051328 GPRESSAVG: 733000 -0.26713 -0.0740458 -0.0343355 -0.0740458 -6.19173 -0.00634132 -0.0343355 -0.00634132 -0.0051328 ENERGY: 733000 2466.0205 751.9543 0.0000 0.0000 -57483.1934 -34132.3169 0.0000 0.0000 1684.9902 -86712.5454 309.5749 -86704.7580 -86707.3713 309.1262 -1.9725 -1.9725 55000000.0000 -2.1547 -2.1547 PRESSURE: 734000 0.0484088 -0.888093 -0.628707 -0.888093 -5.90955 -0.808964 -0.628707 -0.808964 0.641088 GPRESSURE: 734000 0.0484088 -0.888093 -0.628707 -0.888093 -5.90955 -0.808964 -0.628707 -0.808964 0.641088 PRESSAVG: 734000 -0.339222 0.12683 -0.356981 0.12683 -6.41419 -0.0668657 -0.356981 -0.0668657 -0.0919469 GPRESSAVG: 734000 -0.339222 0.12683 -0.356981 0.12683 -6.41419 -0.0668657 -0.356981 -0.0668657 -0.0919469 ENERGY: 734000 2456.6603 731.3614 0.0000 0.0000 -57492.3259 -34057.2768 0.0000 0.0000 1681.2277 -86680.3533 308.8836 -86674.6814 -86668.2439 310.1056 -1.7400 -1.7400 55000000.0000 -2.2818 -2.2818 PRESSURE: 735000 -1.1344 -0.153531 -0.632434 -0.153531 -5.39536 0.480121 -0.632434 0.480121 0.253118 GPRESSURE: 735000 -1.1344 -0.153531 -0.632434 -0.153531 -5.39536 0.480121 -0.632434 0.480121 0.253118 PRESSAVG: 735000 -0.783069 -0.0578429 -0.215331 -0.0578429 -6.28932 -0.0512828 -0.215331 -0.0512828 0.127929 GPRESSAVG: 735000 -0.783069 -0.0578429 -0.215331 -0.0578429 -6.28932 -0.0512828 -0.215331 -0.0512828 0.127929 ENERGY: 735000 2467.1428 690.3816 0.0000 0.0000 -57409.0787 -34113.1792 0.0000 0.0000 1712.7553 -86651.9781 314.6760 -86639.7523 -86659.2861 309.9781 -2.0922 -2.0922 55000000.0000 -2.3148 -2.3148 PRESSURE: 736000 -1.85138 0.206144 -0.0369409 0.206144 -7.17233 -0.483616 -0.0369409 -0.483616 -0.813524 GPRESSURE: 736000 -1.85138 0.206144 -0.0369409 0.206144 -7.17233 -0.483616 -0.0369409 -0.483616 -0.813524 PRESSAVG: 736000 -1.3389 0.0998305 -0.280619 0.0998305 -6.66635 0.0239159 -0.280619 0.0239159 -0.19276 GPRESSAVG: 736000 -1.3389 0.0998305 -0.280619 0.0998305 -6.66635 0.0239159 -0.280619 0.0239159 -0.19276 ENERGY: 736000 2477.0732 773.4947 0.0000 0.0000 -57414.9321 -34222.5669 0.0000 0.0000 1716.0295 -86670.9015 315.2776 -86661.8679 -86670.9254 310.2517 -3.2791 -3.2791 55000000.0000 -2.7327 -2.7327 PRESSURE: 737000 -1.44997 -0.363064 0.783472 -0.363064 -6.00316 0.0261425 0.783472 0.0261425 -0.394799 GPRESSURE: 737000 -1.44997 -0.363064 0.783472 -0.363064 -6.00316 0.0261425 0.783472 0.0261425 -0.394799 PRESSAVG: 737000 -1.33771 -0.353149 0.00146141 -0.353149 -6.93919 0.233138 0.00146141 0.233138 -0.0980626 GPRESSAVG: 737000 -1.33771 -0.353149 0.00146141 -0.353149 -6.93919 0.233138 0.00146141 0.233138 -0.0980626 ENERGY: 737000 2446.2825 727.0122 0.0000 0.0000 -57429.6330 -34131.6658 0.0000 0.0000 1731.8470 -86656.1571 318.1837 -86658.3375 -86622.7520 310.6157 -2.6160 -2.6160 55000000.0000 -2.7917 -2.7917 PRESSURE: 738000 0.163278 1.60983 -0.228735 1.60983 -6.95598 0.336594 -0.228735 0.336594 -0.966156 GPRESSURE: 738000 0.163278 1.60983 -0.228735 1.60983 -6.95598 0.336594 -0.228735 0.336594 -0.966156 PRESSAVG: 738000 -0.730406 -0.0181674 -0.180254 -0.0181674 -6.89172 0.0411619 -0.180254 0.0411619 -0.109826 GPRESSAVG: 738000 -0.730406 -0.0181674 -0.180254 -0.0181674 -6.89172 0.0411619 -0.180254 0.0411619 -0.109826 ENERGY: 738000 2482.6331 733.3223 0.0000 0.0000 -57475.8904 -34101.6929 0.0000 0.0000 1747.3772 -86614.2507 321.0369 -86610.5844 -86595.8674 310.5959 -2.5863 -2.5863 55000000.0000 -2.5773 -2.5773 PRESSURE: 739000 -0.202921 -0.128805 0.269636 -0.128805 -7.16073 0.15874 0.269636 0.15874 0.792585 GPRESSURE: 739000 -0.202921 -0.128805 0.269636 -0.128805 -7.16073 0.15874 0.269636 0.15874 0.792585 PRESSAVG: 739000 -0.49985 0.0361803 -0.124263 0.0361803 -6.66341 0.19808 -0.124263 0.19808 0.106374 GPRESSAVG: 739000 -0.49985 0.0361803 -0.124263 0.0361803 -6.66341 0.19808 -0.124263 0.19808 0.106374 ENERGY: 739000 2428.7079 733.9657 0.0000 0.0000 -57458.9288 -34100.0865 0.0000 0.0000 1709.1316 -86687.2100 314.0103 -86680.5055 -86679.2051 309.9327 -2.1904 -2.1904 55000000.0000 -2.3523 -2.3523 PRESSURE: 740000 0.159163 -0.656004 -0.0746859 -0.656004 -5.20151 0.377695 -0.0746859 0.377695 0.473847 GPRESSURE: 740000 0.159163 -0.656004 -0.0746859 -0.656004 -5.20151 0.377695 -0.0746859 0.377695 0.473847 PRESSAVG: 740000 -0.615358 -0.180816 -0.161412 -0.180816 -6.08459 0.21185 -0.161412 0.21185 -0.0758561 GPRESSAVG: 740000 -0.615358 -0.180816 -0.161412 -0.180816 -6.08459 0.21185 -0.161412 0.21185 -0.0758561 TIMING: 740000 CPU: 8766.88, 0.0119131/step Wall: 8864.86, 0.0120092/step, 164.329 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 740000 2440.1966 696.1078 0.0000 0.0000 -57547.8869 -34020.6625 0.0000 0.0000 1638.4697 -86793.7752 301.0279 -86784.8080 -86789.9324 309.3626 -1.5228 -1.5228 55000000.0000 -2.2586 -2.2586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 WRITING COORDINATES TO DCD FILE AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 741000 -1.05953 -0.858822 0.464342 -0.858822 -6.5442 0.15014 0.464342 0.15014 -0.215309 GPRESSURE: 741000 -1.05953 -0.858822 0.464342 -0.858822 -6.5442 0.15014 0.464342 0.15014 -0.215309 PRESSAVG: 741000 -0.512378 -0.589317 -0.0842889 -0.589317 -5.68995 0.0737985 -0.0842889 0.0737985 0.545568 GPRESSAVG: 741000 -0.512378 -0.589317 -0.0842889 -0.589317 -5.68995 0.0737985 -0.0842889 0.0737985 0.545568 ENERGY: 741000 2481.9194 753.3223 0.0000 0.0000 -57412.6010 -34273.8367 0.0000 0.0000 1670.0529 -86781.1432 306.8305 -86770.2841 -86780.8647 310.3730 -2.6063 -2.6063 55000000.0000 -1.8856 -1.8856 PRESSURE: 742000 -1.25015 -1.39926 0.0542862 -1.39926 -5.85581 -0.70281 0.0542862 -0.70281 -0.268259 GPRESSURE: 742000 -1.25015 -1.39926 0.0542862 -1.39926 -5.85581 -0.70281 0.0542862 -0.70281 -0.268259 PRESSAVG: 742000 -0.636616 -0.503214 0.0996335 -0.503214 -6.31911 0.144763 0.0996335 0.144763 0.298529 GPRESSAVG: 742000 -0.636616 -0.503214 0.0996335 -0.503214 -6.31911 0.144763 0.0996335 0.144763 0.298529 ENERGY: 742000 2509.0151 708.9567 0.0000 0.0000 -57489.6986 -34165.1024 0.0000 0.0000 1666.2237 -86770.6055 306.1270 -86758.1710 -86775.3469 310.3391 -2.4581 -2.4581 55000000.0000 -2.2191 -2.2191 PRESSURE: 743000 -0.263034 -0.677316 -0.0717537 -0.677316 -5.74516 -0.447899 -0.0717537 -0.447899 -0.925637 GPRESSURE: 743000 -0.263034 -0.677316 -0.0717537 -0.677316 -5.74516 -0.447899 -0.0717537 -0.447899 -0.925637 PRESSAVG: 743000 0.0435572 -0.436815 -0.173926 -0.436815 -6.04691 -0.0321231 -0.173926 -0.0321231 -0.00715214 GPRESSAVG: 743000 0.0435572 -0.436815 -0.173926 -0.436815 -6.04691 -0.0321231 -0.173926 -0.0321231 -0.00715214 ENERGY: 743000 2517.8914 738.5948 0.0000 0.0000 -57546.0206 -34112.3872 0.0000 0.0000 1655.6156 -86746.3059 304.1781 -86731.4086 -86759.0014 310.3975 -2.3113 -2.3113 55000000.0000 -2.0035 -2.0035 PRESSURE: 744000 -1.04714 -0.554539 0.42696 -0.554539 -8.42175 0.423885 0.42696 0.423885 -0.455543 GPRESSURE: 744000 -1.04714 -0.554539 0.42696 -0.554539 -8.42175 0.423885 0.42696 0.423885 -0.455543 PRESSAVG: 744000 -0.159908 -0.355215 0.172845 -0.355215 -6.18818 -0.120081 0.172845 -0.120081 -0.352326 GPRESSAVG: 744000 -0.159908 -0.355215 0.172845 -0.355215 -6.18818 -0.120081 0.172845 -0.120081 -0.352326 ENERGY: 744000 2390.1222 734.7695 0.0000 0.0000 -57288.4675 -34233.8846 0.0000 0.0000 1680.9757 -86716.4847 308.8373 -86711.3347 -86702.1364 309.5368 -3.3081 -3.3081 55000000.0000 -2.2335 -2.2335 PRESSURE: 745000 0.666035 -0.619739 -0.72919 -0.619739 -5.04376 0.912934 -0.72919 0.912934 -0.48444 GPRESSURE: 745000 0.666035 -0.619739 -0.72919 -0.619739 -5.04376 0.912934 -0.72919 0.912934 -0.48444 PRESSAVG: 745000 0.0838583 -0.152942 -0.0527355 -0.152942 -6.25621 0.153607 -0.0527355 0.153607 -0.455207 GPRESSAVG: 745000 0.0838583 -0.152942 -0.0527355 -0.152942 -6.25621 0.153607 -0.0527355 0.153607 -0.455207 ENERGY: 745000 2494.4773 739.7148 0.0000 0.0000 -57480.6530 -34165.3831 0.0000 0.0000 1742.6986 -86669.1454 320.1774 -86666.6686 -86650.5990 309.7370 -1.6207 -1.6207 55000000.0000 -2.2092 -2.2092 PRESSURE: 746000 0.675221 0.281741 -0.310476 0.281741 -5.29493 -0.535296 -0.310476 -0.535296 1.29344 GPRESSURE: 746000 0.675221 0.281741 -0.310476 0.281741 -5.29493 -0.535296 -0.310476 -0.535296 1.29344 PRESSAVG: 746000 0.513503 0.0807755 -0.412785 0.0807755 -6.02863 0.414962 -0.412785 0.414962 0.461645 GPRESSAVG: 746000 0.513503 0.0807755 -0.412785 0.0807755 -6.02863 0.414962 -0.412785 0.414962 0.461645 ENERGY: 746000 2434.7435 732.1133 0.0000 0.0000 -57500.3041 -34081.3924 0.0000 0.0000 1657.5021 -86757.3376 304.5246 -86747.7505 -86755.7144 309.7464 -1.1088 -1.1088 55000000.0000 -1.6845 -1.6845 PRESSURE: 747000 1.29024 -0.513271 0.30266 -0.513271 -6.19359 0.0744839 0.30266 0.0744839 0.874357 GPRESSURE: 747000 1.29024 -0.513271 0.30266 -0.513271 -6.19359 0.0744839 0.30266 0.0744839 0.874357 PRESSAVG: 747000 0.102453 -0.277325 -0.310133 -0.277325 -6.22628 0.449302 -0.310133 0.449302 0.37117 GPRESSAVG: 747000 0.102453 -0.277325 -0.310133 -0.277325 -6.22628 0.449302 -0.310133 0.449302 0.37117 ENERGY: 747000 2450.2527 715.0960 0.0000 0.0000 -57519.5326 -34075.1057 0.0000 0.0000 1648.4996 -86780.7900 302.8707 -86774.2073 -86770.7685 309.9812 -1.3430 -1.3430 55000000.0000 -1.9176 -1.9176 PRESSURE: 748000 -0.317398 -1.23335 -0.40638 -1.23335 -5.72876 -0.937703 -0.40638 -0.937703 0.740464 GPRESSURE: 748000 -0.317398 -1.23335 -0.40638 -1.23335 -5.72876 -0.937703 -0.40638 -0.937703 0.740464 PRESSAVG: 748000 -0.013097 -0.295752 0.239877 -0.295752 -6.0488 0.0141775 0.239877 0.0141775 0.368521 GPRESSAVG: 748000 -0.013097 -0.295752 0.239877 -0.295752 -6.0488 0.0141775 0.239877 0.0141775 0.368521 ENERGY: 748000 2416.6615 707.4038 0.0000 0.0000 -57493.4595 -34092.1821 0.0000 0.0000 1680.8493 -86780.7271 308.8141 -86773.2408 -86772.5076 310.0072 -1.7686 -1.7686 55000000.0000 -1.8978 -1.8978 PRESSURE: 749000 -1.52911 -0.0739506 -0.18301 -0.0739506 -6.31043 -0.259087 -0.18301 -0.259087 0.143759 GPRESSURE: 749000 -1.52911 -0.0739506 -0.18301 -0.0739506 -6.31043 -0.259087 -0.18301 -0.259087 0.143759 PRESSAVG: 749000 -0.914773 -0.433879 -0.302769 -0.433879 -6.64372 -0.438236 -0.302769 -0.438236 -0.264152 GPRESSAVG: 749000 -0.914773 -0.433879 -0.302769 -0.433879 -6.64372 -0.438236 -0.302769 -0.438236 -0.264152 ENERGY: 749000 2481.3615 720.2880 0.0000 0.0000 -57439.8288 -34102.8979 0.0000 0.0000 1727.1203 -86613.9568 317.3153 -86604.6493 -86615.0713 310.3611 -2.5653 -2.5653 55000000.0000 -2.6075 -2.6075 PRESSURE: 750000 -1.92156 -0.533458 -0.232025 -0.533458 -7.13745 0.0531387 -0.232025 0.0531387 -1.04264 GPRESSURE: 750000 -1.92156 -0.533458 -0.232025 -0.533458 -7.13745 0.0531387 -0.232025 0.0531387 -1.04264 PRESSAVG: 750000 -1.9 -0.621394 -0.237068 -0.621394 -7.06213 -0.511863 -0.237068 -0.511863 -0.0126696 GPRESSAVG: 750000 -1.9 -0.621394 -0.237068 -0.621394 -7.06213 -0.511863 -0.237068 -0.511863 -0.0126696 TIMING: 750000 CPU: 8886.45, 0.0119569/step Wall: 8985.76, 0.0120897/step, 165.397 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 2437.9214 698.1345 0.0000 0.0000 -57473.0398 -34041.8064 0.0000 0.0000 1697.5247 -86681.2655 311.8778 -86670.9126 -86683.6921 309.9795 -3.3672 -3.3672 55000000.0000 -2.9916 -2.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 WRITING COORDINATES TO DCD FILE AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 751000 -1.60729 -1.1987 -0.351618 -1.1987 -5.71411 -0.251214 -0.351618 -0.251214 1.46857 GPRESSURE: 751000 -1.60729 -1.1987 -0.351618 -1.1987 -5.71411 -0.251214 -0.351618 -0.251214 1.46857 PRESSAVG: 751000 -1.05713 -0.587008 -0.22536 -0.587008 -6.50351 -0.309652 -0.22536 -0.309652 0.122156 GPRESSAVG: 751000 -1.05713 -0.587008 -0.22536 -0.587008 -6.50351 -0.309652 -0.22536 -0.309652 0.122156 ENERGY: 751000 2483.3860 730.5140 0.0000 0.0000 -57402.1505 -34172.2603 0.0000 0.0000 1690.9628 -86669.5480 310.6722 -86658.5039 -86674.0436 310.3792 -1.9509 -1.9509 55000000.0000 -2.4795 -2.4795 PRESSURE: 752000 0.566623 -0.834315 -0.438446 -0.834315 -4.61053 -0.12268 -0.438446 -0.12268 1.61444 GPRESSURE: 752000 0.566623 -0.834315 -0.438446 -0.834315 -4.61053 -0.12268 -0.438446 -0.12268 1.61444 PRESSAVG: 752000 -0.954157 -0.805041 0.0728912 -0.805041 -6.33893 -0.274887 0.0728912 -0.274887 0.473454 GPRESSAVG: 752000 -0.954157 -0.805041 0.0728912 -0.805041 -6.33893 -0.274887 0.0728912 -0.274887 0.473454 ENERGY: 752000 2419.9166 696.6834 0.0000 0.0000 -57597.5231 -33898.5832 0.0000 0.0000 1741.0843 -86638.4220 319.8808 -86637.9222 -86612.4421 309.7249 -0.8098 -0.8098 55000000.0000 -2.2732 -2.2732 PRESSURE: 753000 -0.941672 -0.738516 -0.15295 -0.738516 -7.91053 -0.686738 -0.15295 -0.686738 1.04697 GPRESSURE: 753000 -0.941672 -0.738516 -0.15295 -0.738516 -7.91053 -0.686738 -0.15295 -0.686738 1.04697 PRESSAVG: 753000 -1.07893 -0.540936 -0.148296 -0.540936 -6.53111 -0.441927 -0.148296 -0.441927 -0.0399291 GPRESSAVG: 753000 -1.07893 -0.540936 -0.148296 -0.540936 -6.53111 -0.441927 -0.148296 -0.441927 -0.0399291 ENERGY: 753000 2460.9044 726.0577 0.0000 0.0000 -57435.6626 -34132.9240 0.0000 0.0000 1690.1650 -86691.4594 310.5256 -86688.4028 -86672.0453 310.3057 -2.6017 -2.6017 55000000.0000 -2.5500 -2.5500 PRESSURE: 754000 -1.47569 -0.859532 0.668576 -0.859532 -5.88984 -0.0839882 0.668576 -0.0839882 0.663656 GPRESSURE: 754000 -1.47569 -0.859532 0.668576 -0.859532 -5.88984 -0.0839882 0.668576 -0.0839882 0.663656 PRESSAVG: 754000 -1.38484 -0.639362 0.10386 -0.639362 -6.58542 0.124787 0.10386 0.124787 0.0685235 GPRESSAVG: 754000 -1.38484 -0.639362 0.10386 -0.639362 -6.58542 0.124787 0.10386 0.124787 0.0685235 ENERGY: 754000 2402.0576 750.6604 0.0000 0.0000 -57472.0458 -34065.5640 0.0000 0.0000 1742.5798 -86642.3120 320.1556 -86638.8545 -86624.5428 309.9228 -2.2340 -2.2340 55000000.0000 -2.6339 -2.6339 PRESSURE: 755000 -0.0435859 0.115413 0.747702 0.115413 -6.36371 -0.829129 0.747702 -0.829129 0.141868 GPRESSURE: 755000 -0.0435859 0.115413 0.747702 0.115413 -6.36371 -0.829129 0.747702 -0.829129 0.141868 PRESSAVG: 755000 -1.16226 -0.483789 0.486167 -0.483789 -6.35591 -0.091936 0.486167 -0.091936 -0.0742115 GPRESSAVG: 755000 -1.16226 -0.483789 0.486167 -0.483789 -6.35591 -0.091936 0.486167 -0.091936 -0.0742115 ENERGY: 755000 2417.7897 739.6910 0.0000 0.0000 -57557.6120 -33984.3800 0.0000 0.0000 1730.8973 -86653.6140 318.0092 -86646.2494 -86646.6697 310.0400 -2.0885 -2.0885 55000000.0000 -2.5308 -2.5308 PRESSURE: 756000 -1.60578 -0.642763 0.935988 -0.642763 -5.793 0.325356 0.935988 0.325356 -0.55761 GPRESSURE: 756000 -1.60578 -0.642763 0.935988 -0.642763 -5.793 0.325356 0.935988 0.325356 -0.55761 PRESSAVG: 756000 -0.819818 -0.519359 0.446872 -0.519359 -6.52361 0.0150306 0.446872 0.0150306 0.026486 GPRESSAVG: 756000 -0.819818 -0.519359 0.446872 -0.519359 -6.52361 0.0150306 0.446872 0.0150306 0.026486 ENERGY: 756000 2475.6179 749.7705 0.0000 0.0000 -57465.1190 -34155.4871 0.0000 0.0000 1663.4577 -86731.7601 305.6188 -86725.8297 -86720.0998 310.1954 -2.6521 -2.6521 55000000.0000 -2.4390 -2.4390 PRESSURE: 757000 0.165646 -0.203958 0.948983 -0.203958 -7.18494 0.187444 0.948983 0.187444 -0.362443 GPRESSURE: 757000 0.165646 -0.203958 0.948983 -0.203958 -7.18494 0.187444 0.948983 0.187444 -0.362443 PRESSAVG: 757000 -0.100125 -0.588494 0.178336 -0.588494 -6.51075 -0.184778 0.178336 -0.184778 0.223608 GPRESSAVG: 757000 -0.100125 -0.588494 0.178336 -0.588494 -6.51075 -0.184778 0.178336 -0.184778 0.223608 ENERGY: 757000 2385.5877 770.5088 0.0000 0.0000 -57428.7701 -34149.2514 0.0000 0.0000 1667.4173 -86754.5078 306.3463 -86748.9458 -86741.6293 309.8272 -2.4606 -2.4606 55000000.0000 -2.1291 -2.1291 PRESSURE: 758000 -0.989499 -1.15424 -0.0342977 -1.15424 -7.22223 0.257368 -0.0342977 0.257368 -0.59523 GPRESSURE: 758000 -0.989499 -1.15424 -0.0342977 -1.15424 -7.22223 0.257368 -0.0342977 0.257368 -0.59523 PRESSAVG: 758000 -0.0866825 -0.664129 0.158943 -0.664129 -6.22207 -0.18207 0.158943 -0.18207 0.445594 GPRESSAVG: 758000 -0.0866825 -0.664129 0.158943 -0.664129 -6.22207 -0.18207 0.158943 -0.18207 0.445594 ENERGY: 758000 2521.2684 730.1276 0.0000 0.0000 -57449.4191 -34213.0493 0.0000 0.0000 1705.2189 -86705.8535 313.2914 -86697.4174 -86701.0930 310.9457 -2.9357 -2.9357 55000000.0000 -1.9544 -1.9544 PRESSURE: 759000 0.692883 0.287475 0.0942138 0.287475 -5.81468 -0.991309 0.0942138 -0.991309 0.639261 GPRESSURE: 759000 0.692883 0.287475 0.0942138 0.287475 -5.81468 -0.991309 0.0942138 -0.991309 0.639261 PRESSAVG: 759000 -0.319412 -0.30053 0.0374242 -0.30053 -6.72143 -0.12299 0.0374242 -0.12299 -0.0780859 GPRESSAVG: 759000 -0.319412 -0.30053 0.0374242 -0.30053 -6.72143 -0.12299 0.0374242 -0.12299 -0.0780859 ENERGY: 759000 2424.3252 715.1594 0.0000 0.0000 -57428.2126 -34081.1895 0.0000 0.0000 1693.1195 -86676.7980 311.0685 -86670.3883 -86667.1534 309.9768 -1.4942 -1.4942 55000000.0000 -2.3730 -2.3730 PRESSURE: 760000 0.898031 0.210144 -0.0959475 0.210144 -6.4656 -0.234589 -0.0959475 -0.234589 -0.436284 GPRESSURE: 760000 0.898031 0.210144 -0.0959475 0.210144 -6.4656 -0.234589 -0.0959475 -0.234589 -0.436284 PRESSAVG: 760000 0.0547738 -0.2284 -0.0366065 -0.2284 -6.46158 -0.0719659 -0.0366065 -0.0719659 -0.00138323 GPRESSAVG: 760000 0.0547738 -0.2284 -0.0366065 -0.2284 -6.46158 -0.0719659 -0.0366065 -0.0719659 -0.00138323 TIMING: 760000 CPU: 9006.14, 0.0119688/step Wall: 9106.38, 0.0120625/step, 164.992 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 760000 2492.1884 748.0613 0.0000 0.0000 -57512.4362 -34121.7596 0.0000 0.0000 1727.3032 -86666.6429 317.3488 -86658.5137 -86661.2697 310.1710 -2.0013 -2.0013 55000000.0000 -2.1361 -2.1361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 WRITING COORDINATES TO DCD FILE AT STEP 760000 WRITING COORDINATES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 761000 -1.18131 -0.0388727 0.222752 -0.0388727 -6.16512 -0.0820042 0.222752 -0.0820042 -0.0669227 GPRESSURE: 761000 -1.18131 -0.0388727 0.222752 -0.0388727 -6.16512 -0.0820042 0.222752 -0.0820042 -0.0669227 PRESSAVG: 761000 -0.0622446 -0.437997 0.110442 -0.437997 -6.8003 0.030167 0.110442 0.030167 -0.337573 GPRESSAVG: 761000 -0.0622446 -0.437997 0.110442 -0.437997 -6.8003 0.030167 0.110442 0.030167 -0.337573 ENERGY: 761000 2482.3679 726.1510 0.0000 0.0000 -57478.6434 -34136.1067 0.0000 0.0000 1696.9969 -86709.2343 311.7808 -86703.9107 -86695.3636 310.0331 -2.4711 -2.4711 55000000.0000 -2.4000 -2.4000 PRESSURE: 762000 -2.63255 -0.148054 1.04871 -0.148054 -6.65721 0.270118 1.04871 0.270118 -0.426696 GPRESSURE: 762000 -2.63255 -0.148054 1.04871 -0.148054 -6.65721 0.270118 1.04871 0.270118 -0.426696 PRESSAVG: 762000 -0.408361 -0.456563 -0.0256644 -0.456563 -6.38421 0.196191 -0.0256644 0.196191 -0.0172903 GPRESSAVG: 762000 -0.408361 -0.456563 -0.0256644 -0.456563 -6.38421 0.196191 -0.0256644 0.196191 -0.0172903 ENERGY: 762000 2505.2115 716.0659 0.0000 0.0000 -57413.5270 -34172.5821 0.0000 0.0000 1685.2675 -86679.5642 309.6258 -86665.2338 -86692.3598 310.3776 -3.2388 -3.2388 55000000.0000 -2.2700 -2.2700 PRESSURE: 763000 1.63452 -0.37539 0.570232 -0.37539 -5.55373 -0.55006 0.570232 -0.55006 -0.475291 GPRESSURE: 763000 1.63452 -0.37539 0.570232 -0.37539 -5.55373 -0.55006 0.570232 -0.55006 -0.475291 PRESSAVG: 763000 -0.187812 -0.207403 0.0756224 -0.207403 -6.07536 -0.4265 0.0756224 -0.4265 -0.151361 GPRESSAVG: 763000 -0.187812 -0.207403 0.0756224 -0.207403 -6.07536 -0.4265 0.0756224 -0.4265 -0.151361 ENERGY: 763000 2496.4625 749.9350 0.0000 0.0000 -57533.3108 -34137.8788 0.0000 0.0000 1681.5399 -86743.2520 308.9410 -86739.5028 -86725.1285 309.0514 -1.4648 -1.4648 55000000.0000 -2.1382 -2.1382 PRESSURE: 764000 -0.347342 -0.462856 -0.418148 -0.462856 -5.81431 -0.561111 -0.418148 -0.561111 -1.50929 GPRESSURE: 764000 -0.347342 -0.462856 -0.418148 -0.462856 -5.81431 -0.561111 -0.418148 -0.561111 -1.50929 PRESSAVG: 764000 0.201531 -0.458693 0.181388 -0.458693 -5.99293 -0.382847 0.181388 -0.382847 -0.0626436 GPRESSAVG: 764000 0.201531 -0.458693 0.181388 -0.458693 -5.99293 -0.382847 0.181388 -0.382847 -0.0626436 ENERGY: 764000 2474.8854 744.6838 0.0000 0.0000 -57406.4315 -34255.8385 0.0000 0.0000 1647.2770 -86795.4239 302.6460 -86786.4843 -86790.7970 309.5268 -2.5570 -2.5570 55000000.0000 -1.9513 -1.9513 PRESSURE: 765000 -0.501342 -0.440803 -0.55233 -0.440803 -6.20704 0.820801 -0.55233 0.820801 -0.303926 GPRESSURE: 765000 -0.501342 -0.440803 -0.55233 -0.440803 -6.20704 0.820801 -0.55233 0.820801 -0.303926 PRESSAVG: 765000 0.348995 -0.633471 -0.321784 -0.633471 -6.01127 0.0819173 -0.321784 0.0819173 -0.150427 GPRESSAVG: 765000 0.348995 -0.633471 -0.321784 -0.633471 -6.01127 0.0819173 -0.321784 0.0819173 -0.150427 ENERGY: 765000 2393.4701 709.4588 0.0000 0.0000 -57487.2117 -34045.0548 0.0000 0.0000 1647.7504 -86781.5872 302.7330 -86774.7591 -86770.2631 310.9781 -2.3374 -2.3374 55000000.0000 -1.9376 -1.9376 PRESSURE: 766000 0.158413 0.113635 0.0895529 0.113635 -6.25724 0.119149 0.0895529 0.119149 -0.149271 GPRESSURE: 766000 0.158413 0.113635 0.0895529 0.113635 -6.25724 0.119149 0.0895529 0.119149 -0.149271 PRESSAVG: 766000 0.224489 -0.411247 -0.312254 -0.411247 -6.13065 0.0513415 -0.312254 0.0513415 0.0561626 GPRESSAVG: 766000 0.224489 -0.411247 -0.312254 -0.411247 -6.13065 0.0513415 -0.312254 0.0513415 0.0561626 ENERGY: 766000 2479.6201 728.1542 0.0000 0.0000 -57506.3266 -34107.8763 0.0000 0.0000 1661.7523 -86744.6763 305.3055 -86737.8584 -86733.6357 310.0743 -2.0827 -2.0827 55000000.0000 -1.9500 -1.9500 PRESSURE: 767000 1.20249 -0.347447 0.519724 -0.347447 -7.15327 0.00584688 0.519724 0.00584688 0.524676 GPRESSURE: 767000 1.20249 -0.347447 0.519724 -0.347447 -7.15327 0.00584688 0.519724 0.00584688 0.524676 PRESSAVG: 767000 0.485233 -0.226045 -0.046636 -0.226045 -6.28939 -0.217005 -0.046636 -0.217005 -0.483242 GPRESSAVG: 767000 0.485233 -0.226045 -0.046636 -0.226045 -6.28939 -0.217005 -0.046636 -0.217005 -0.483242 ENERGY: 767000 2516.1171 767.9851 0.0000 0.0000 -57557.0848 -34105.0331 0.0000 0.0000 1711.4558 -86666.5599 314.4373 -86659.9157 -86658.0965 310.3781 -1.8087 -1.8087 55000000.0000 -2.0958 -2.0958 PRESSURE: 768000 0.745397 0.616601 -0.315196 0.616601 -6.79871 -1.13746 -0.315196 -1.13746 -0.275701 GPRESSURE: 768000 0.745397 0.616601 -0.315196 0.616601 -6.79871 -1.13746 -0.315196 -1.13746 -0.275701 PRESSAVG: 768000 0.764943 -0.427236 -0.0898829 -0.427236 -5.89576 -0.297586 -0.0898829 -0.297586 0.0859353 GPRESSAVG: 768000 0.764943 -0.427236 -0.0898829 -0.427236 -5.89576 -0.297586 -0.0898829 -0.297586 0.0859353 ENERGY: 768000 2422.3095 708.2639 0.0000 0.0000 -57402.5704 -34116.0132 0.0000 0.0000 1634.1106 -86753.8995 300.2270 -86747.2837 -86743.1638 309.9252 -2.1097 -2.1097 55000000.0000 -1.6816 -1.6816 PRESSURE: 769000 0.934186 -1.22541 0.303889 -1.22541 -5.48626 -0.562742 0.303889 -0.562742 -1.55255 GPRESSURE: 769000 0.934186 -1.22541 0.303889 -1.22541 -5.48626 -0.562742 0.303889 -0.562742 -1.55255 PRESSAVG: 769000 -0.194949 -0.200591 0.137209 -0.200591 -6.42829 -0.438023 0.137209 -0.438023 0.0285477 GPRESSAVG: 769000 -0.194949 -0.200591 0.137209 -0.200591 -6.42829 -0.438023 0.137209 -0.438023 0.0285477 ENERGY: 769000 2387.4815 738.6598 0.0000 0.0000 -57398.3343 -34103.4252 0.0000 0.0000 1627.3598 -86748.2585 298.9867 -86731.3117 -86768.3833 309.5318 -2.0349 -2.0349 55000000.0000 -2.1982 -2.1982 PRESSURE: 770000 1.23725 0.206102 -0.446005 0.206102 -5.00427 -0.841185 -0.446005 -0.841185 0.1383 GPRESSURE: 770000 1.23725 0.206102 -0.446005 0.206102 -5.00427 -0.841185 -0.446005 -0.841185 0.1383 PRESSAVG: 770000 -0.115829 0.147062 0.180763 0.147062 -6.64059 -0.295881 0.180763 -0.295881 -0.368788 GPRESSAVG: 770000 -0.115829 0.147062 0.180763 0.147062 -6.64059 -0.295881 0.180763 -0.295881 -0.368788 TIMING: 770000 CPU: 9126.06, 0.011992/step Wall: 9227.64, 0.0121258/step, 165.824 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 770000 2414.0321 746.1487 0.0000 0.0000 -57531.2569 -34035.4294 0.0000 0.0000 1663.9635 -86742.5420 305.7118 -86734.8545 -86736.2971 309.4356 -1.2096 -1.2096 55000000.0000 -2.3751 -2.3751 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 WRITING COORDINATES TO DCD FILE AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 771000 0.50507 -0.679602 0.267148 -0.679602 -5.20019 -0.280993 0.267148 -0.280993 1.88467 GPRESSURE: 771000 0.50507 -0.679602 0.267148 -0.679602 -5.20019 -0.280993 0.267148 -0.280993 1.88467 PRESSAVG: 771000 -0.0143094 -0.345237 0.397696 -0.345237 -6.21619 -0.279238 0.397696 -0.279238 0.170644 GPRESSAVG: 771000 -0.0143094 -0.345237 0.397696 -0.345237 -6.21619 -0.279238 0.397696 -0.279238 0.170644 ENERGY: 771000 2431.1424 732.0810 0.0000 0.0000 -57603.1942 -33965.4372 0.0000 0.0000 1656.3123 -86749.0958 304.3060 -86747.0894 -86726.0082 309.7208 -0.9368 -0.9368 55000000.0000 -2.0200 -2.0200 PRESSURE: 772000 -0.996203 -0.105848 0.0535007 -0.105848 -7.20311 -1.49643 0.0535007 -1.49643 -0.434263 GPRESSURE: 772000 -0.996203 -0.105848 0.0535007 -0.105848 -7.20311 -1.49643 0.0535007 -1.49643 -0.434263 PRESSAVG: 772000 -0.0609287 -0.314919 0.359553 -0.314919 -5.86273 -0.161502 0.359553 -0.161502 0.160896 GPRESSAVG: 772000 -0.0609287 -0.314919 0.359553 -0.314919 -5.86273 -0.161502 0.359553 -0.161502 0.160896 ENERGY: 772000 2442.1352 732.1328 0.0000 0.0000 -57408.4736 -34132.5292 0.0000 0.0000 1643.4485 -86723.2863 301.9426 -86710.9314 -86729.5444 309.8450 -2.8779 -2.8779 55000000.0000 -1.9209 -1.9209 PRESSURE: 773000 0.852061 1.43164 -0.365811 1.43164 -6.16221 1.25829 -0.365811 1.25829 1.51902 GPRESSURE: 773000 0.852061 1.43164 -0.365811 1.43164 -6.16221 1.25829 -0.365811 1.25829 1.51902 PRESSAVG: 773000 0.28808 -0.382135 0.216537 -0.382135 -6.14793 0.144879 0.216537 0.144879 0.517719 GPRESSAVG: 773000 0.28808 -0.382135 0.216537 -0.382135 -6.14793 0.144879 0.216537 0.144879 0.517719 ENERGY: 773000 2423.4833 788.6470 0.0000 0.0000 -57587.6777 -34065.2588 0.0000 0.0000 1749.3751 -86691.4311 321.4040 -86691.3920 -86663.8521 309.6085 -1.2637 -1.2637 55000000.0000 -1.7807 -1.7807 PRESSURE: 774000 0.867146 -0.487527 1.35175 -0.487527 -6.13544 -0.301919 1.35175 -0.301919 1.24504 GPRESSURE: 774000 0.867146 -0.487527 1.35175 -0.487527 -6.13544 -0.301919 1.35175 -0.301919 1.24504 PRESSAVG: 774000 0.912107 -0.245744 0.289329 -0.245744 -5.90388 -0.110817 0.289329 -0.110817 0.365954 GPRESSAVG: 774000 0.912107 -0.245744 0.289329 -0.245744 -5.90388 -0.110817 0.289329 -0.110817 0.365954 ENERGY: 774000 2523.1695 717.8644 0.0000 0.0000 -57413.8303 -34207.5853 0.0000 0.0000 1716.8135 -86663.5682 315.4216 -86657.3601 -86655.4880 309.9066 -1.3411 -1.3411 55000000.0000 -1.5419 -1.5419 PRESSURE: 775000 0.789691 -0.838277 0.362994 -0.838277 -6.19284 -0.198627 0.362994 -0.198627 0.918053 GPRESSURE: 775000 0.789691 -0.838277 0.362994 -0.838277 -6.19284 -0.198627 0.362994 -0.198627 0.918053 PRESSAVG: 775000 0.731732 -0.531738 0.435195 -0.531738 -6.30917 -0.253058 0.435195 -0.253058 0.0303013 GPRESSAVG: 775000 0.731732 -0.531738 0.435195 -0.531738 -6.30917 -0.253058 0.435195 -0.253058 0.0303013 ENERGY: 775000 2508.3459 726.5083 0.0000 0.0000 -57509.0719 -34156.5495 0.0000 0.0000 1740.8045 -86689.9626 319.8294 -86684.2631 -86678.1094 309.7172 -1.4950 -1.4950 55000000.0000 -1.8490 -1.8490 PRESSURE: 776000 0.861123 -0.569889 0.206313 -0.569889 -6.82313 0.0287734 0.206313 0.0287734 1.12405 GPRESSURE: 776000 0.861123 -0.569889 0.206313 -0.569889 -6.82313 0.0287734 0.206313 0.0287734 1.12405 PRESSAVG: 776000 0.172809 -0.57027 0.343668 -0.57027 -6.14209 -0.0994327 0.343668 -0.0994327 0.368986 GPRESSAVG: 776000 0.172809 -0.57027 0.343668 -0.57027 -6.14209 -0.0994327 0.343668 -0.0994327 0.368986 ENERGY: 776000 2477.2707 724.1944 0.0000 0.0000 -57512.7545 -34140.2245 0.0000 0.0000 1651.9254 -86799.5885 303.5001 -86786.0898 -86808.9228 309.4261 -1.6127 -1.6127 55000000.0000 -1.8668 -1.8668 PRESSURE: 777000 -1.52817 0.129017 -0.292889 0.129017 -5.80546 -0.221861 -0.292889 -0.221861 -0.80646 GPRESSURE: 777000 -1.52817 0.129017 -0.292889 0.129017 -5.80546 -0.221861 -0.292889 -0.221861 -0.80646 PRESSAVG: 777000 0.282414 -0.416471 0.425751 -0.416471 -6.17726 -0.204338 0.425751 -0.204338 0.129 GPRESSAVG: 777000 0.282414 -0.416471 0.425751 -0.416471 -6.17726 -0.204338 0.425751 -0.204338 0.129 ENERGY: 777000 2421.0352 708.8151 0.0000 0.0000 -57444.5359 -34072.4283 0.0000 0.0000 1679.2191 -86707.8948 308.5146 -86707.6497 -86680.8101 310.1013 -2.7134 -2.7134 55000000.0000 -1.9219 -1.9219 PRESSURE: 778000 -1.10166 0.705324 0.170003 0.705324 -6.00222 -1.35381 0.170003 -1.35381 -0.332336 GPRESSURE: 778000 -1.10166 0.705324 0.170003 0.705324 -6.00222 -1.35381 0.170003 -1.35381 -0.332336 PRESSAVG: 778000 -0.0815371 -0.453173 0.156584 -0.453173 -6.0553 -0.31041 0.156584 -0.31041 -0.0362155 GPRESSAVG: 778000 -0.0815371 -0.453173 0.156584 -0.453173 -6.0553 -0.31041 0.156584 -0.31041 -0.0362155 ENERGY: 778000 2404.0434 695.5411 0.0000 0.0000 -57396.6101 -34027.2668 0.0000 0.0000 1707.1331 -86617.1594 313.6431 -86612.4168 -86605.2974 310.0603 -2.4787 -2.4787 55000000.0000 -2.0577 -2.0577 PRESSURE: 779000 -0.832823 -0.389402 0.304414 -0.389402 -6.3218 0.233561 0.304414 0.233561 -0.0616509 GPRESSURE: 779000 -0.832823 -0.389402 0.304414 -0.389402 -6.3218 0.233561 0.304414 0.233561 -0.0616509 PRESSAVG: 779000 -0.606729 -0.415441 0.17501 -0.415441 -6.11292 -0.250938 0.17501 -0.250938 -0.125038 GPRESSAVG: 779000 -0.606729 -0.415441 0.17501 -0.415441 -6.11292 -0.250938 0.17501 -0.250938 -0.125038 ENERGY: 779000 2426.6143 725.7961 0.0000 0.0000 -57394.5755 -34130.1923 0.0000 0.0000 1721.4626 -86650.8948 316.2758 -86641.8026 -86649.8773 309.4869 -2.4054 -2.4054 55000000.0000 -2.2816 -2.2816 PRESSURE: 780000 -1.10558 -0.557181 -0.467802 -0.557181 -7.07096 -0.494379 -0.467802 -0.494379 0.419445 GPRESSURE: 780000 -1.10558 -0.557181 -0.467802 -0.557181 -7.07096 -0.494379 -0.467802 -0.494379 0.419445 PRESSAVG: 780000 -0.40956 -0.266288 -0.212475 -0.266288 -6.35949 -0.078694 -0.212475 -0.078694 0.589027 GPRESSAVG: 780000 -0.40956 -0.266288 -0.212475 -0.266288 -6.35949 -0.078694 -0.212475 -0.078694 0.589027 TIMING: 780000 CPU: 9245.85, 0.0119787/step Wall: 9348.41, 0.012077/step, 165.123 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 780000 2421.0401 718.6380 0.0000 0.0000 -57344.7482 -34150.1857 0.0000 0.0000 1642.5466 -86712.7092 301.7769 -86698.5238 -86725.7080 309.7489 -2.5857 -2.5857 55000000.0000 -2.0600 -2.0600 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 780000 WRITING COORDINATES TO DCD FILE AT STEP 780000 WRITING COORDINATES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 781000 -0.716785 0.593204 0.80653 0.593204 -6.92167 -1.14953 0.80653 -1.14953 0.312242 GPRESSURE: 781000 -0.716785 0.593204 0.80653 0.593204 -6.92167 -1.14953 0.80653 -1.14953 0.312242 PRESSAVG: 781000 -0.622804 -0.1912 0.068616 -0.1912 -6.29617 -0.283502 0.068616 -0.283502 0.302145 GPRESSAVG: 781000 -0.622804 -0.1912 0.068616 -0.1912 -6.29617 -0.283502 0.068616 -0.283502 0.302145 ENERGY: 781000 2405.0431 749.3828 0.0000 0.0000 -57521.2673 -34074.9900 0.0000 0.0000 1679.4457 -86762.3858 308.5562 -86754.7871 -86754.1862 309.6238 -2.4421 -2.4421 55000000.0000 -2.2056 -2.2056 PRESSURE: 782000 -0.89317 0.388404 0.671859 0.388404 -6.08677 -0.4861 0.671859 -0.4861 0.582677 GPRESSURE: 782000 -0.89317 0.388404 0.671859 0.388404 -6.08677 -0.4861 0.671859 -0.4861 0.582677 PRESSAVG: 782000 -0.932144 -0.00334508 0.535416 -0.00334508 -6.53263 -0.113267 0.535416 -0.113267 -0.331332 GPRESSAVG: 782000 -0.932144 -0.00334508 0.535416 -0.00334508 -6.53263 -0.113267 0.535416 -0.113267 -0.331332 ENERGY: 782000 2397.9659 724.4536 0.0000 0.0000 -57447.6575 -34100.4860 0.0000 0.0000 1653.0370 -86772.6870 303.7043 -86761.8706 -86773.4220 308.9955 -2.1324 -2.1324 55000000.0000 -2.5987 -2.5987 PRESSURE: 783000 0.288901 -0.265154 0.583675 -0.265154 -5.85763 -0.149261 0.583675 -0.149261 -0.370033 GPRESSURE: 783000 0.288901 -0.265154 0.583675 -0.265154 -5.85763 -0.149261 0.583675 -0.149261 -0.370033 PRESSAVG: 783000 -0.598826 0.140338 -0.0736115 0.140338 -6.2344 -0.260786 -0.0736115 -0.260786 -0.195052 GPRESSAVG: 783000 -0.598826 0.140338 -0.0736115 0.140338 -6.2344 -0.260786 -0.0736115 -0.260786 -0.195052 ENERGY: 783000 2469.5864 700.6161 0.0000 0.0000 -57559.7505 -34064.6656 0.0000 0.0000 1670.1488 -86784.0648 306.8482 -86780.9205 -86761.8171 309.3765 -1.9796 -1.9796 55000000.0000 -2.3428 -2.3428 PRESSURE: 784000 0.259729 -0.354528 -0.202538 -0.354528 -5.00388 -0.569446 -0.202538 -0.569446 1.17033 GPRESSURE: 784000 0.259729 -0.354528 -0.202538 -0.354528 -5.00388 -0.569446 -0.202538 -0.569446 1.17033 PRESSAVG: 784000 -0.169543 -0.0106344 0.0729506 -0.0106344 -6.27152 -0.0952475 0.0729506 -0.0952475 0.180868 GPRESSAVG: 784000 -0.169543 -0.0106344 0.0729506 -0.0106344 -6.27152 -0.0952475 0.0729506 -0.0952475 0.180868 ENERGY: 784000 2430.4804 702.6020 0.0000 0.0000 -57593.8502 -33961.9848 0.0000 0.0000 1661.6972 -86761.0553 305.2954 -86753.1260 -86755.4597 310.1766 -1.1913 -1.1913 55000000.0000 -2.0867 -2.0867 PRESSURE: 785000 -0.161859 0.0104337 0.274353 0.0104337 -5.99775 0.629643 0.274353 0.629643 -0.571736 GPRESSURE: 785000 -0.161859 0.0104337 0.274353 0.0104337 -5.99775 0.629643 0.274353 0.629643 -0.571736 PRESSAVG: 785000 0.119849 0.0459008 0.14424 0.0459008 -5.95452 0.0751455 0.14424 0.0751455 0.381479 GPRESSAVG: 785000 0.119849 0.0459008 0.14424 0.0459008 -5.95452 0.0751455 0.14424 0.0751455 0.381479 ENERGY: 785000 2430.3737 713.6858 0.0000 0.0000 -57471.7197 -34055.7168 0.0000 0.0000 1719.9820 -86663.3950 316.0038 -86662.2950 -86639.8396 309.6156 -2.2438 -2.2438 55000000.0000 -1.8177 -1.8177 PRESSURE: 786000 -0.282397 -0.759547 0.46101 -0.759547 -6.42916 -0.748844 0.46101 -0.748844 -1.39157 GPRESSURE: 786000 -0.282397 -0.759547 0.46101 -0.759547 -6.42916 -0.748844 0.46101 -0.748844 -1.39157 PRESSAVG: 786000 0.277551 -0.156236 0.280151 -0.156236 -6.11679 0.111564 0.280151 0.111564 -0.0480571 GPRESSAVG: 786000 0.277551 -0.156236 0.280151 -0.156236 -6.11679 0.111564 0.280151 0.111564 -0.0480571 ENERGY: 786000 2438.8573 728.5420 0.0000 0.0000 -57471.3775 -34100.0222 0.0000 0.0000 1679.4339 -86724.5666 308.5541 -86720.3060 -86708.0704 309.9445 -2.7010 -2.7010 55000000.0000 -1.9624 -1.9624 PRESSURE: 787000 -0.358315 -0.725824 0.349716 -0.725824 -7.26818 0.0658354 0.349716 0.0658354 0.11325 GPRESSURE: 787000 -0.358315 -0.725824 0.349716 -0.725824 -7.26818 0.0658354 0.349716 0.0658354 0.11325 PRESSAVG: 787000 0.375787 -0.440601 0.0066287 -0.440601 -6.34756 -0.219106 0.0066287 -0.219106 0.171728 GPRESSAVG: 787000 0.375787 -0.440601 0.0066287 -0.440601 -6.34756 -0.219106 0.0066287 -0.219106 0.171728 ENERGY: 787000 2442.0429 745.5915 0.0000 0.0000 -57402.9428 -34180.0915 0.0000 0.0000 1644.7119 -86750.6879 302.1748 -86743.6943 -86742.9947 309.6095 -2.5044 -2.5044 55000000.0000 -1.9333 -1.9333 PRESSURE: 788000 -0.5308 0.559928 0.488475 0.559928 -7.78288 0.491404 0.488475 0.491404 0.286532 GPRESSURE: 788000 -0.5308 0.559928 0.488475 0.559928 -7.78288 0.491404 0.488475 0.491404 0.286532 PRESSAVG: 788000 0.0619656 -0.0152044 -0.158958 -0.0152044 -6.07156 -0.0759909 -0.158958 -0.0759909 0.16516 GPRESSAVG: 788000 0.0619656 -0.0152044 -0.158958 -0.0152044 -6.07156 -0.0759909 -0.158958 -0.0759909 0.16516 ENERGY: 788000 2456.2580 741.5830 0.0000 0.0000 -57437.0981 -34179.4292 0.0000 0.0000 1707.7360 -86710.9503 313.7539 -86701.9622 -86707.5471 309.6339 -2.6757 -2.6757 55000000.0000 -1.9481 -1.9481 PRESSURE: 789000 0.17972 0.322331 -0.518737 0.322331 -6.54215 0.136806 -0.518737 0.136806 1.28352 GPRESSURE: 789000 0.17972 0.322331 -0.518737 0.322331 -6.54215 0.136806 -0.518737 0.136806 1.28352 PRESSAVG: 789000 0.23052 -0.173756 -0.0160882 -0.173756 -5.93308 0.00751448 -0.0160882 0.00751448 0.218737 GPRESSAVG: 789000 0.23052 -0.173756 -0.0160882 -0.173756 -5.93308 0.00751448 -0.0160882 0.00751448 0.218737 ENERGY: 789000 2469.1005 734.7500 0.0000 0.0000 -57502.0243 -34108.5776 0.0000 0.0000 1649.8923 -86756.8590 303.1265 -86737.0741 -86784.6933 309.8244 -1.6930 -1.6930 55000000.0000 -1.8279 -1.8279 PRESSURE: 790000 0.290615 -0.150394 0.104756 -0.150394 -5.01253 0.238219 0.104756 0.238219 1.25344 GPRESSURE: 790000 0.290615 -0.150394 0.104756 -0.150394 -5.01253 0.238219 0.104756 0.238219 1.25344 PRESSAVG: 790000 -0.334873 -0.00788241 -0.0379251 -0.00788241 -6.43135 0.21706 -0.0379251 0.21706 -0.0253372 GPRESSAVG: 790000 -0.334873 -0.00788241 -0.0379251 -0.00788241 -6.43135 0.21706 -0.0379251 0.21706 -0.0253372 TIMING: 790000 CPU: 9365.74, 0.0119893/step Wall: 9469.48, 0.0121072/step, 165.502 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 790000 2457.4177 724.3527 0.0000 0.0000 -57575.1712 -34001.8965 0.0000 0.0000 1717.9629 -86677.3344 315.6328 -86668.9672 -86673.6562 310.0967 -1.1562 -1.1562 55000000.0000 -2.2639 -2.2639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 WRITING COORDINATES TO DCD FILE AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 791000 0.280027 0.213369 0.465466 0.213369 -5.28536 -0.595614 0.465466 -0.595614 0.650651 GPRESSURE: 791000 0.280027 0.213369 0.465466 0.213369 -5.28536 -0.595614 0.465466 -0.595614 0.650651 PRESSAVG: 791000 -0.0773731 -0.188333 -0.292844 -0.188333 -6.4422 0.40406 -0.292844 0.40406 0.0750214 GPRESSAVG: 791000 -0.0773731 -0.188333 -0.292844 -0.188333 -6.4422 0.40406 -0.292844 0.40406 0.0750214 ENERGY: 791000 2462.9366 706.0809 0.0000 0.0000 -57483.8812 -34084.2602 0.0000 0.0000 1682.2578 -86716.8661 309.0729 -86706.4602 -86718.6710 310.0483 -1.4516 -1.4516 55000000.0000 -2.1482 -2.1482 PRESSURE: 792000 -0.876491 0.171198 -0.0760433 0.171198 -7.00373 0.777304 -0.0760433 0.777304 -0.570772 GPRESSURE: 792000 -0.876491 0.171198 -0.0760433 0.171198 -7.00373 0.777304 -0.0760433 0.777304 -0.570772 PRESSAVG: 792000 0.32992 0.0439669 0.144313 0.0439669 -6.81743 0.497286 0.144313 0.497286 -0.551431 GPRESSAVG: 792000 0.32992 0.0439669 0.144313 0.0439669 -6.81743 0.497286 0.144313 0.497286 -0.551431 ENERGY: 792000 2449.2595 722.2605 0.0000 0.0000 -57428.8682 -34116.0161 0.0000 0.0000 1684.3188 -86689.0455 309.4515 -86683.5948 -86676.8456 310.0684 -2.8170 -2.8170 55000000.0000 -2.3463 -2.3463 PRESSURE: 793000 0.784389 0.210807 -0.0626312 0.210807 -5.90726 0.290216 -0.0626312 0.290216 0.0232198 GPRESSURE: 793000 0.784389 0.210807 -0.0626312 0.210807 -5.90726 0.290216 -0.0626312 0.290216 0.0232198 PRESSAVG: 793000 0.79418 -0.227407 0.197096 -0.227407 -6.47528 -0.122243 0.197096 -0.122243 -0.513629 GPRESSAVG: 793000 0.79418 -0.227407 0.197096 -0.227407 -6.47528 -0.122243 0.197096 -0.122243 -0.513629 ENERGY: 793000 2483.4786 738.8217 0.0000 0.0000 -57584.0949 -34046.7596 0.0000 0.0000 1637.1391 -86771.4151 300.7835 -86757.5746 -86781.7406 309.9454 -1.6999 -1.6999 55000000.0000 -2.0649 -2.0649 PRESSURE: 794000 -1.13847 -0.603306 0.34915 -0.603306 -7.2378 0.240799 0.34915 0.240799 -0.362119 GPRESSURE: 794000 -1.13847 -0.603306 0.34915 -0.603306 -7.2378 0.240799 0.34915 0.240799 -0.362119 PRESSAVG: 794000 0.51822 -0.074286 0.234928 -0.074286 -6.10304 0.0377339 0.234928 0.0377339 -0.206918 GPRESSAVG: 794000 0.51822 -0.074286 0.234928 -0.074286 -6.10304 0.0377339 0.234928 0.0377339 -0.206918 ENERGY: 794000 2458.2722 682.6050 0.0000 0.0000 -57380.7902 -34170.9312 0.0000 0.0000 1668.6531 -86742.1911 306.5734 -86733.3529 -86739.2800 309.4611 -2.9128 -2.9128 55000000.0000 -1.9306 -1.9306 PRESSURE: 795000 1.53029 0.331314 -0.508328 0.331314 -6.47352 -0.596433 -0.508328 -0.596433 0.911288 GPRESSURE: 795000 1.53029 0.331314 -0.508328 0.331314 -6.47352 -0.596433 -0.508328 -0.596433 0.911288 PRESSAVG: 795000 1.1744 0.0343186 -0.229748 0.0343186 -6.11928 0.0330752 -0.229748 0.0330752 0.476172 GPRESSAVG: 795000 1.1744 0.0343186 -0.229748 0.0343186 -6.11928 0.0330752 -0.229748 0.0330752 0.476172 ENERGY: 795000 2424.7844 726.3925 0.0000 0.0000 -57443.1709 -34117.4872 0.0000 0.0000 1661.6358 -86747.8454 305.2841 -86734.8155 -86756.1915 310.0825 -1.3440 -1.3440 55000000.0000 -1.4896 -1.4896 PRESSURE: 796000 0.237588 -0.499767 0.266389 -0.499767 -6.95734 0.379611 0.266389 0.379611 0.290611 GPRESSURE: 796000 0.237588 -0.499767 0.266389 -0.499767 -6.95734 0.379611 0.266389 0.379611 0.290611 PRESSAVG: 796000 0.947632 -0.0472022 0.0109891 -0.0472022 -6.22044 -0.0463551 0.0109891 -0.0463551 0.288403 GPRESSAVG: 796000 0.947632 -0.0472022 0.0109891 -0.0472022 -6.22044 -0.0463551 0.0109891 -0.0463551 0.288403 ENERGY: 796000 2468.8955 728.4341 0.0000 0.0000 -57519.7077 -34068.5772 0.0000 0.0000 1733.6949 -86657.2604 318.5232 -86655.9510 -86634.0726 309.9960 -2.1430 -2.1430 55000000.0000 -1.6615 -1.6615 PRESSURE: 797000 0.723137 -0.764789 -0.312693 -0.764789 -5.26473 -0.52545 -0.312693 -0.52545 2.32935 GPRESSURE: 797000 0.723137 -0.764789 -0.312693 -0.764789 -5.26473 -0.52545 -0.312693 -0.52545 2.32935 PRESSAVG: 797000 0.766357 -0.0376338 0.18926 -0.0376338 -6.19325 -0.265877 0.18926 -0.265877 0.0787065 GPRESSAVG: 797000 0.766357 -0.0376338 0.18926 -0.0376338 -6.19325 -0.265877 0.18926 -0.265877 0.0787065 ENERGY: 797000 2442.7526 703.2252 0.0000 0.0000 -57458.9375 -34106.4662 0.0000 0.0000 1686.8081 -86732.6178 309.9089 -86730.4777 -86708.8373 310.5956 -0.7374 -0.7374 55000000.0000 -1.7827 -1.7827 PRESSURE: 798000 -0.598079 0.398299 0.210438 0.398299 -6.17357 0.811679 0.210438 0.811679 -0.712497 GPRESSURE: 798000 -0.598079 0.398299 0.210438 0.398299 -6.17357 0.811679 0.210438 0.811679 -0.712497 PRESSAVG: 798000 0.318128 0.0882903 -0.307368 0.0882903 -6.19177 -0.197064 -0.307368 -0.197064 0.0426245 GPRESSAVG: 798000 0.318128 0.0882903 -0.307368 0.0882903 -6.19177 -0.197064 -0.307368 -0.197064 0.0426245 ENERGY: 798000 2410.0898 723.2584 0.0000 0.0000 -57544.7580 -33940.4537 0.0000 0.0000 1634.5610 -86717.3026 300.3098 -86710.9608 -86705.8988 308.9888 -2.4947 -2.4947 55000000.0000 -1.9437 -1.9437 PRESSURE: 799000 0.351515 -0.357962 1.47324 -0.357962 -5.33164 -0.66985 1.47324 -0.66985 1.31628 GPRESSURE: 799000 0.351515 -0.357962 1.47324 -0.357962 -5.33164 -0.66985 1.47324 -0.66985 1.31628 PRESSAVG: 799000 -0.0711936 -0.134941 -0.148463 -0.134941 -6.43465 -0.0726009 -0.148463 -0.0726009 0.0455142 GPRESSAVG: 799000 -0.0711936 -0.134941 -0.148463 -0.134941 -6.43465 -0.0726009 -0.148463 -0.0726009 0.0455142 ENERGY: 799000 2474.5302 741.2548 0.0000 0.0000 -57545.6604 -34074.7734 0.0000 0.0000 1702.2696 -86702.3792 312.7496 -86697.8771 -86686.0939 310.1241 -1.2213 -1.2213 55000000.0000 -2.1534 -2.1534 PRESSURE: 800000 -0.827589 -0.118855 0.641308 -0.118855 -6.64018 -0.630505 0.641308 -0.630505 -0.458353 GPRESSURE: 800000 -0.827589 -0.118855 0.641308 -0.118855 -6.64018 -0.630505 0.641308 -0.630505 -0.458353 PRESSAVG: 800000 0.188255 -0.098315 0.509457 -0.098315 -6.84232 -0.139346 0.509457 -0.139346 -0.204932 GPRESSAVG: 800000 0.188255 -0.098315 0.509457 -0.098315 -6.84232 -0.139346 0.509457 -0.139346 -0.204932 TIMING: 800000 CPU: 9485.58, 0.0119844/step Wall: 9590.25, 0.0120764/step, 165.047 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 800000 2349.2395 707.8347 0.0000 0.0000 -57404.8328 -34097.5955 0.0000 0.0000 1780.4010 -86664.9530 327.1042 -86667.1980 -86629.5194 309.8503 -2.6420 -2.6420 55000000.0000 -2.2863 -2.2863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800000 WRITING COORDINATES TO DCD FILE AT STEP 800000 WRITING COORDINATES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 801000 -0.299915 0.0624338 -0.396563 0.0624338 -7.04351 -0.120239 -0.396563 -0.120239 -0.952017 GPRESSURE: 801000 -0.299915 0.0624338 -0.396563 0.0624338 -7.04351 -0.120239 -0.396563 -0.120239 -0.952017 PRESSAVG: 801000 -0.168921 0.0746784 0.219023 0.0746784 -6.59078 0.000548299 0.219023 0.000548299 -0.0761777 GPRESSAVG: 801000 -0.168921 0.0746784 0.219023 0.0746784 -6.59078 0.000548299 0.219023 0.000548299 -0.0761777 ENERGY: 801000 2429.8303 721.4459 0.0000 0.0000 -57417.5318 -34153.8907 0.0000 0.0000 1657.4148 -86762.7315 304.5086 -86750.7942 -86765.5794 310.3593 -2.7651 -2.7651 55000000.0000 -2.2786 -2.2786 PRESSURE: 802000 0.782703 0.561171 0.324291 0.561171 -6.07523 0.0872592 0.324291 0.0872592 -1.24479 GPRESSURE: 802000 0.782703 0.561171 0.324291 0.561171 -6.07523 0.0872592 0.324291 0.0872592 -1.24479 PRESSAVG: 802000 0.14267 0.209234 -0.202499 0.209234 -6.4285 -0.0558677 -0.202499 -0.0558677 -0.085606 GPRESSAVG: 802000 0.14267 0.209234 -0.202499 0.209234 -6.4285 -0.0558677 -0.202499 -0.0558677 -0.085606 ENERGY: 802000 2426.2902 709.8740 0.0000 0.0000 -57380.9728 -34190.5940 0.0000 0.0000 1715.8458 -86719.5569 315.2438 -86703.8492 -86736.8989 310.3366 -2.1791 -2.1791 55000000.0000 -2.1238 -2.1238 PRESSURE: 803000 1.90508 -0.34225 -0.251743 -0.34225 -5.76116 -0.658876 -0.251743 -0.658876 0.184803 GPRESSURE: 803000 1.90508 -0.34225 -0.251743 -0.34225 -5.76116 -0.658876 -0.251743 -0.658876 0.184803 PRESSAVG: 803000 0.252052 0.0597395 -0.230351 0.0597395 -6.40087 -0.0371735 -0.230351 -0.0371735 0.162489 GPRESSAVG: 803000 0.252052 0.0597395 -0.230351 0.0597395 -6.40087 -0.0371735 -0.230351 -0.0371735 0.162489 ENERGY: 803000 2440.0697 704.4995 0.0000 0.0000 -57509.3616 -34035.4060 0.0000 0.0000 1651.6048 -86748.5936 303.4412 -86740.6257 -86741.9623 310.9621 -1.2238 -1.2238 55000000.0000 -1.9954 -1.9954 PRESSURE: 804000 0.978079 0.251968 -0.839366 0.251968 -6.81001 0.297399 -0.839366 0.297399 -1.20634 GPRESSURE: 804000 0.978079 0.251968 -0.839366 0.251968 -6.81001 0.297399 -0.839366 0.297399 -1.20634 PRESSAVG: 804000 0.636493 -0.0266017 -0.00071298 -0.0266017 -6.54935 -0.309482 -0.00071298 -0.309482 -0.0282763 GPRESSAVG: 804000 0.636493 -0.0266017 -0.00071298 -0.0266017 -6.54935 -0.309482 -0.00071298 -0.309482 -0.0282763 ENERGY: 804000 2458.9072 725.4305 0.0000 0.0000 -57517.5576 -34066.5672 0.0000 0.0000 1673.5406 -86726.2464 307.4713 -86717.5403 -86723.6795 310.8260 -2.3461 -2.3461 55000000.0000 -1.9804 -1.9804 PRESSURE: 805000 -0.454513 -0.721271 0.509408 -0.721271 -6.39981 -0.717413 0.509408 -0.717413 -0.00314117 GPRESSURE: 805000 -0.454513 -0.721271 0.509408 -0.721271 -6.39981 -0.717413 0.509408 -0.717413 -0.00314117 PRESSAVG: 805000 0.356521 -0.267195 0.107774 -0.267195 -6.43102 -0.229749 0.107774 -0.229749 -0.462942 GPRESSAVG: 805000 0.356521 -0.267195 0.107774 -0.267195 -6.43102 -0.229749 0.107774 -0.229749 -0.462942 ENERGY: 805000 2414.3834 735.4177 0.0000 0.0000 -57383.5797 -34133.6234 0.0000 0.0000 1721.1723 -86646.2297 316.2224 -86636.1860 -86648.7739 309.8965 -2.2858 -2.2858 55000000.0000 -2.1791 -2.1791 PRESSURE: 806000 1.50522 0.760166 0.0350033 0.760166 -6.40688 0.642804 0.0350033 0.642804 0.356308 GPRESSURE: 806000 1.50522 0.760166 0.0350033 0.760166 -6.40688 0.642804 0.0350033 0.642804 0.356308 PRESSAVG: 806000 0.0609812 0.189266 -0.0775926 0.189266 -5.94505 0.447239 -0.0775926 0.447239 -0.145219 GPRESSAVG: 806000 0.0609812 0.189266 -0.0775926 0.189266 -5.94505 0.447239 -0.0775926 0.447239 -0.145219 ENERGY: 806000 2417.3807 725.2404 0.0000 0.0000 -57434.9646 -34071.6912 0.0000 0.0000 1652.9157 -86711.1190 303.6820 -86703.5115 -86703.5522 309.9577 -1.5151 -1.5151 55000000.0000 -2.0098 -2.0098 PRESSURE: 807000 -0.313495 0.0816954 1.26347 0.0816954 -5.68269 0.335369 1.26347 0.335369 1.04758 GPRESSURE: 807000 -0.313495 0.0816954 1.26347 0.0816954 -5.68269 0.335369 1.26347 0.335369 1.04758 PRESSAVG: 807000 0.0701505 0.206522 -0.0579947 0.206522 -6.22843 0.244871 -0.0579947 0.244871 -0.272575 GPRESSAVG: 807000 0.0701505 0.206522 -0.0579947 0.206522 -6.22843 0.244871 -0.0579947 0.244871 -0.272575 ENERGY: 807000 2386.6101 697.3096 0.0000 0.0000 -57480.2842 -34058.0644 0.0000 0.0000 1696.4962 -86757.9327 311.6888 -86744.3213 -86768.1002 309.6635 -1.6495 -1.6495 55000000.0000 -2.1436 -2.1436 PRESSURE: 808000 -0.6841 0.582925 -0.524601 0.582925 -6.77737 0.297307 -0.524601 0.297307 -1.78129 GPRESSURE: 808000 -0.6841 0.582925 -0.524601 0.582925 -6.77737 0.297307 -0.524601 0.297307 -1.78129 PRESSAVG: 808000 -0.00737798 0.134561 0.0865444 0.134561 -6.42821 0.490674 0.0865444 0.490674 -0.293147 GPRESSAVG: 808000 -0.00737798 0.134561 0.0865444 0.134561 -6.42821 0.490674 0.0865444 0.490674 -0.293147 ENERGY: 808000 2426.7632 724.9152 0.0000 0.0000 -57446.7111 -34102.1173 0.0000 0.0000 1654.4956 -86742.6543 303.9723 -86738.5064 -86726.1308 309.4968 -3.0809 -3.0809 55000000.0000 -2.2429 -2.2429 PRESSURE: 809000 0.567788 -1.00326 0.242863 -1.00326 -8.17315 -0.708385 0.242863 -0.708385 0.867116 GPRESSURE: 809000 0.567788 -1.00326 0.242863 -1.00326 -8.17315 -0.708385 0.242863 -0.708385 0.867116 PRESSAVG: 809000 -0.147668 0.0977169 -0.148264 0.0977169 -7.05491 -0.0477875 -0.148264 -0.0477875 -0.0406038 GPRESSAVG: 809000 -0.147668 0.0977169 -0.148264 0.0977169 -7.05491 -0.0477875 -0.148264 -0.0477875 -0.0406038 ENERGY: 809000 2419.9760 721.5067 0.0000 0.0000 -57474.0372 -34101.0479 0.0000 0.0000 1639.9793 -86793.6230 301.3053 -86779.1570 -86804.7489 308.8943 -2.2461 -2.2461 55000000.0000 -2.4144 -2.4144 PRESSURE: 810000 0.0448685 0.116608 -0.157423 0.116608 -7.35248 0.446523 -0.157423 0.446523 -0.674364 GPRESSURE: 810000 0.0448685 0.116608 -0.157423 0.116608 -7.35248 0.446523 -0.157423 0.446523 -0.674364 PRESSAVG: 810000 0.422203 0.179619 -0.278551 0.179619 -6.45754 -0.0450659 -0.278551 -0.0450659 0.0414705 GPRESSAVG: 810000 0.422203 0.179619 -0.278551 0.179619 -6.45754 -0.0450659 -0.278551 -0.0450659 0.0414705 TIMING: 810000 CPU: 9605.57, 0.0119985/step Wall: 9711.4, 0.0121153/step, 165.546 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 810000 2417.3969 711.5995 0.0000 0.0000 -57403.2785 -34128.9045 0.0000 0.0000 1717.1098 -86686.0768 315.4761 -86688.9293 -86649.7346 309.9291 -2.6607 -2.6607 55000000.0000 -1.9980 -1.9980 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 WRITING COORDINATES TO DCD FILE AT STEP 810000 WRITING COORDINATES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 811000 0.841803 0.44294 0.22446 0.44294 -5.78243 0.0939236 0.22446 0.0939236 0.64997 GPRESSURE: 811000 0.841803 0.44294 0.22446 0.44294 -5.78243 0.0939236 0.22446 0.0939236 0.64997 PRESSAVG: 811000 0.285787 0.453039 0.0397057 0.453039 -6.50466 0.303212 0.0397057 0.303212 -0.192845 GPRESSAVG: 811000 0.285787 0.453039 0.0397057 0.453039 -6.50466 0.303212 0.0397057 0.303212 -0.192845 ENERGY: 811000 2397.1243 693.3712 0.0000 0.0000 -57498.5647 -33999.0245 0.0000 0.0000 1702.0774 -86705.0163 312.7142 -86702.2004 -86685.7108 309.9619 -1.4302 -1.4302 55000000.0000 -2.1372 -2.1372 PRESSURE: 812000 -0.371403 0.29896 0.46845 0.29896 -5.24024 0.673271 0.46845 0.673271 0.881917 GPRESSURE: 812000 -0.371403 0.29896 0.46845 0.29896 -5.24024 0.673271 0.46845 0.673271 0.881917 PRESSAVG: 812000 -0.469834 0.253009 0.00700138 0.253009 -6.56822 0.15593 0.00700138 0.15593 -0.147214 GPRESSAVG: 812000 -0.469834 0.253009 0.00700138 0.253009 -6.56822 0.15593 0.00700138 0.15593 -0.147214 ENERGY: 812000 2427.0406 742.2249 0.0000 0.0000 -57492.4490 -34108.3095 0.0000 0.0000 1717.1100 -86714.3831 315.4761 -86716.9729 -86678.8429 309.7318 -1.5766 -1.5766 55000000.0000 -2.3951 -2.3951 PRESSURE: 813000 -0.0983489 0.200674 -0.916183 0.200674 -7.12272 0.0216702 -0.916183 0.0216702 -0.770023 GPRESSURE: 813000 -0.0983489 0.200674 -0.916183 0.200674 -7.12272 0.0216702 -0.916183 0.0216702 -0.770023 PRESSAVG: 813000 -0.37774 -0.203652 0.116277 -0.203652 -6.35328 0.267495 0.116277 0.267495 0.454584 GPRESSAVG: 813000 -0.37774 -0.203652 0.116277 -0.203652 -6.35328 0.267495 0.116277 0.267495 0.454584 ENERGY: 813000 2384.3994 711.3531 0.0000 0.0000 -57375.3950 -34127.0584 0.0000 0.0000 1641.7575 -86764.9433 301.6320 -86757.4855 -86757.0947 309.1024 -2.6637 -2.6637 55000000.0000 -2.0921 -2.0921 PRESSURE: 814000 -0.0856078 0.478638 -0.570146 0.478638 -6.09061 0.316309 -0.570146 0.316309 0.720577 GPRESSURE: 814000 -0.0856078 0.478638 -0.570146 0.478638 -6.09061 0.316309 -0.570146 0.316309 0.720577 PRESSAVG: 814000 -0.0786727 0.0734992 -0.426662 0.0734992 -6.35441 -0.0153742 -0.426662 -0.0153742 -0.0925038 GPRESSAVG: 814000 -0.0786727 0.0734992 -0.426662 0.0734992 -6.35441 -0.0153742 -0.426662 -0.0153742 -0.0925038 ENERGY: 814000 2455.8567 725.8350 0.0000 0.0000 -57514.2938 -34094.0342 0.0000 0.0000 1663.9741 -86762.6623 305.7137 -86754.5778 -86756.1248 310.3322 -1.8185 -1.8185 55000000.0000 -2.1752 -2.1752 PRESSURE: 815000 1.12537 0.257316 -0.0638037 0.257316 -6.58577 0.472888 -0.0638037 0.472888 0.146043 GPRESSURE: 815000 1.12537 0.257316 -0.0638037 0.257316 -6.58577 0.472888 -0.0638037 0.472888 0.146043 PRESSAVG: 815000 0.515528 0.00700259 -0.1726 0.00700259 -6.15055 -0.108017 -0.1726 -0.108017 0.177737 GPRESSAVG: 815000 0.515528 0.00700259 -0.1726 0.00700259 -6.15055 -0.108017 -0.1726 -0.108017 0.177737 ENERGY: 815000 2401.1927 740.6686 0.0000 0.0000 -57408.9628 -34184.4471 0.0000 0.0000 1726.7961 -86724.7525 317.2557 -86721.5350 -86705.9046 310.4789 -1.7715 -1.7715 55000000.0000 -1.8191 -1.8191 PRESSURE: 816000 0.840131 -0.125702 -0.516604 -0.125702 -5.16768 0.20803 -0.516604 0.20803 0.383746 GPRESSURE: 816000 0.840131 -0.125702 -0.516604 -0.125702 -5.16768 0.20803 -0.516604 0.20803 0.383746 PRESSAVG: 816000 0.648363 0.157608 -0.356802 0.157608 -6.27029 -0.274892 -0.356802 -0.274892 0.0533048 GPRESSAVG: 816000 0.648363 0.157608 -0.356802 0.157608 -6.27029 -0.274892 -0.356802 -0.274892 0.0533048 ENERGY: 816000 2469.3844 727.8542 0.0000 0.0000 -57421.6018 -34148.5213 0.0000 0.0000 1706.7830 -86666.1015 313.5788 -86660.8799 -86655.1573 310.0327 -1.3146 -1.3146 55000000.0000 -1.8562 -1.8562 PRESSURE: 817000 1.64319 0.857134 0.0717703 0.857134 -6.08736 0.0982982 0.0717703 0.0982982 -0.404922 GPRESSURE: 817000 1.64319 0.857134 0.0717703 0.857134 -6.08736 0.0982982 0.0717703 0.0982982 -0.404922 PRESSAVG: 817000 0.257781 0.145417 0.04424 0.145417 -6.50193 -0.215187 0.04424 -0.215187 0.173509 GPRESSAVG: 817000 0.257781 0.145417 0.04424 0.145417 -6.50193 -0.215187 0.04424 -0.215187 0.173509 ENERGY: 817000 2468.5488 727.6217 0.0000 0.0000 -57479.6153 -34143.6494 0.0000 0.0000 1668.8483 -86758.2458 306.6092 -86744.5746 -86770.0029 310.2165 -1.6164 -1.6164 55000000.0000 -2.0235 -2.0235 PRESSURE: 818000 0.404843 0.19635 0.0852558 0.19635 -6.71108 -0.377833 0.0852558 -0.377833 -0.134259 GPRESSURE: 818000 0.404843 0.19635 0.0852558 0.19635 -6.71108 -0.377833 0.0852558 -0.377833 -0.134259 PRESSAVG: 818000 0.487278 0.0116844 0.220233 0.0116844 -6.86998 -0.17601 0.220233 -0.17601 0.0388262 GPRESSAVG: 818000 0.487278 0.0116844 0.220233 0.0116844 -6.86998 -0.17601 0.220233 -0.17601 0.0388262 ENERGY: 818000 2440.2104 717.5181 0.0000 0.0000 -57503.1796 -34057.8147 0.0000 0.0000 1647.0914 -86756.1745 302.6119 -86740.4805 -86772.7091 310.4300 -2.1468 -2.1468 55000000.0000 -2.1146 -2.1146 PRESSURE: 819000 1.69981 0.0786378 -0.122898 0.0786378 -5.00365 0.67397 -0.122898 0.67397 0.896556 GPRESSURE: 819000 1.69981 0.0786378 -0.122898 0.0786378 -5.00365 0.67397 -0.122898 0.67397 0.896556 PRESSAVG: 819000 0.569915 0.227505 0.108928 0.227505 -6.12611 0.259364 0.108928 0.259364 0.318636 GPRESSAVG: 819000 0.569915 0.227505 0.108928 0.227505 -6.12611 0.259364 0.108928 0.259364 0.318636 ENERGY: 819000 2419.5822 725.1891 0.0000 0.0000 -57564.0143 -34074.9989 0.0000 0.0000 1696.1671 -86798.0747 311.6284 -86788.3129 -86799.3827 310.0817 -0.8024 -0.8024 55000000.0000 -1.7459 -1.7459 PRESSURE: 820000 1.44519 0.413019 -0.382057 0.413019 -6.03174 0.54831 -0.382057 0.54831 0.272311 GPRESSURE: 820000 1.44519 0.413019 -0.382057 0.413019 -6.03174 0.54831 -0.382057 0.54831 0.272311 PRESSAVG: 820000 1.35835 0.675343 0.307488 0.675343 -6.25589 0.21345 0.307488 0.21345 0.584108 GPRESSAVG: 820000 1.35835 0.675343 0.307488 0.675343 -6.25589 0.21345 0.307488 0.21345 0.584108 TIMING: 820000 CPU: 9725.21, 0.0119638/step Wall: 9831.99, 0.0120585/step, 164.736 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 2435.6217 701.7264 0.0000 0.0000 -57660.9097 -34079.6872 0.0000 0.0000 1676.7095 -86926.5394 308.0535 -86912.1054 -86939.6351 310.1773 -1.4381 -1.4381 55000000.0000 -1.4378 -1.4378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 820000 WRITING COORDINATES TO DCD FILE AT STEP 820000 WRITING COORDINATES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 820000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 821000 -0.743689 0.117487 0.0771697 0.117487 -7.29214 0.296135 0.0771697 0.296135 -0.44533 GPRESSURE: 821000 -0.743689 0.117487 0.0771697 0.117487 -7.29214 0.296135 0.0771697 0.296135 -0.44533 PRESSAVG: 821000 1.03075 0.446886 0.39681 0.446886 -6.56486 0.242233 0.39681 0.242233 0.321354 GPRESSAVG: 821000 1.03075 0.446886 0.39681 0.446886 -6.56486 0.242233 0.39681 0.242233 0.321354 ENERGY: 821000 2456.9622 752.0568 0.0000 0.0000 -57562.9372 -34184.0657 0.0000 0.0000 1689.1503 -86848.8336 310.3392 -86857.1521 -86796.3977 310.6380 -2.8271 -2.8271 55000000.0000 -1.7376 -1.7376 PRESSURE: 822000 1.06323 0.504933 -0.661819 0.504933 -5.96063 0.222766 -0.661819 0.222766 0.38151 GPRESSURE: 822000 1.06323 0.504933 -0.661819 0.504933 -5.96063 0.222766 -0.661819 0.222766 0.38151 PRESSAVG: 822000 0.637972 0.188749 0.0803856 0.188749 -6.77541 0.173903 0.0803856 0.173903 -0.084715 GPRESSAVG: 822000 0.637972 0.188749 0.0803856 0.188749 -6.77541 0.173903 0.0803856 0.173903 -0.084715 ENERGY: 822000 2371.9666 741.6854 0.0000 0.0000 -57571.2877 -34137.6923 0.0000 0.0000 1680.9270 -86914.4010 308.8284 -86907.5653 -86904.4567 309.8763 -1.5053 -1.5053 55000000.0000 -2.0741 -2.0741 PRESSURE: 823000 1.14892 0.594489 0.046565 0.594489 -6.36729 0.629978 0.046565 0.629978 1.53949 GPRESSURE: 823000 1.14892 0.594489 0.046565 0.594489 -6.36729 0.629978 0.046565 0.629978 1.53949 PRESSAVG: 823000 -0.0593232 -0.00913465 0.206125 -0.00913465 -7.13981 0.0787236 0.206125 0.0787236 -0.0508431 GPRESSAVG: 823000 -0.0593232 -0.00913465 0.206125 -0.00913465 -7.13981 0.0787236 0.206125 0.0787236 -0.0508431 ENERGY: 823000 2407.3014 722.5456 0.0000 0.0000 -57562.5723 -34127.2415 0.0000 0.0000 1683.1892 -86876.7776 309.2440 -86877.6146 -86843.7507 309.9879 -1.2263 -1.2263 55000000.0000 -2.4167 -2.4167 PRESSURE: 824000 0.522781 0.260036 0.346391 0.260036 -5.75387 -0.383764 0.346391 -0.383764 1.50674 GPRESSURE: 824000 0.522781 0.260036 0.346391 0.260036 -5.75387 -0.383764 0.346391 -0.383764 1.50674 PRESSAVG: 824000 0.361639 0.271461 -0.047675 0.271461 -6.55589 0.1594 -0.047675 0.1594 0.377929 GPRESSAVG: 824000 0.361639 0.271461 -0.047675 0.271461 -6.55589 0.1594 -0.047675 0.1594 0.377929 ENERGY: 824000 2432.7180 756.3714 0.0000 0.0000 -57699.3696 -34054.3817 0.0000 0.0000 1705.2066 -86859.4553 313.2892 -86852.9628 -86850.7592 310.2483 -1.2415 -1.2415 55000000.0000 -1.9388 -1.9388 PRESSURE: 825000 0.923015 0.595299 0.227949 0.595299 -6.34699 -0.319607 0.227949 -0.319607 0.660567 GPRESSURE: 825000 0.923015 0.595299 0.227949 0.595299 -6.34699 -0.319607 0.227949 -0.319607 0.660567 PRESSAVG: 825000 0.356411 -0.0107519 -0.0381726 -0.0107519 -6.82002 -0.206461 -0.0381726 -0.206461 0.624855 GPRESSAVG: 825000 0.356411 -0.0107519 -0.0381726 -0.0107519 -6.82002 -0.206461 -0.0381726 -0.206461 0.624855 ENERGY: 825000 2416.3608 723.8091 0.0000 0.0000 -57639.0070 -34090.9528 0.0000 0.0000 1686.1072 -86903.6827 309.7801 -86895.9789 -86897.4306 310.2646 -1.5878 -1.5878 55000000.0000 -1.9463 -1.9463 PRESSURE: 826000 0.0521152 -0.522547 -0.519297 -0.522547 -5.61281 0.0155288 -0.519297 0.0155288 0.164144 GPRESSURE: 826000 0.0521152 -0.522547 -0.519297 -0.522547 -5.61281 0.0155288 -0.519297 0.0155288 0.164144 PRESSAVG: 826000 0.664232 0.190999 0.30925 0.190999 -6.91333 -0.0250413 0.30925 -0.0250413 0.276896 GPRESSAVG: 826000 0.664232 0.190999 0.30925 0.190999 -6.91333 -0.0250413 0.30925 -0.0250413 0.276896 ENERGY: 826000 2460.4468 728.7963 0.0000 0.0000 -57585.3288 -34188.0262 0.0000 0.0000 1714.9124 -86869.1995 315.0724 -86860.7185 -86865.2266 310.1558 -1.7988 -1.7988 55000000.0000 -1.9907 -1.9907 PRESSURE: 827000 0.690612 0.733252 0.0423407 0.733252 -6.96788 0.426553 0.0423407 0.426553 1.56355 GPRESSURE: 827000 0.690612 0.733252 0.0423407 0.733252 -6.96788 0.426553 0.0423407 0.426553 1.56355 PRESSAVG: 827000 0.624686 0.245136 0.342536 0.245136 -7.25857 0.00616109 0.342536 0.00616109 0.260958 GPRESSAVG: 827000 0.624686 0.245136 0.342536 0.245136 -7.25857 0.00616109 0.342536 0.00616109 0.260958 ENERGY: 827000 2443.8495 741.6755 0.0000 0.0000 -57543.8670 -34177.6290 0.0000 0.0000 1682.9225 -86853.0484 309.1950 -86845.0423 -86846.6004 310.1449 -1.5712 -1.5712 55000000.0000 -2.1243 -2.1243 PRESSURE: 828000 0.541123 0.114235 0.0603805 0.114235 -7.49003 -0.288383 0.0603805 -0.288383 -1.87648 GPRESSURE: 828000 0.541123 0.114235 0.0603805 0.114235 -7.49003 -0.288383 0.0603805 -0.288383 -1.87648 PRESSAVG: 828000 0.0116392 0.483565 0.179609 0.483565 -7.55276 0.175131 0.179609 0.175131 -0.0137544 GPRESSAVG: 828000 0.0116392 0.483565 0.179609 0.483565 -7.55276 0.175131 0.179609 0.175131 -0.0137544 ENERGY: 828000 2344.4766 730.5840 0.0000 0.0000 -57570.3997 -33991.6436 0.0000 0.0000 1683.8988 -86803.0839 309.3744 -86796.6246 -86796.1248 310.2053 -2.9418 -2.9418 55000000.0000 -2.5183 -2.5183 PRESSURE: 829000 0.061852 0.597836 0.274484 0.597836 -7.61707 0.645169 0.274484 0.645169 0.607294 GPRESSURE: 829000 0.061852 0.597836 0.274484 0.597836 -7.61707 0.645169 0.274484 0.645169 0.607294 PRESSAVG: 829000 -0.343925 0.443195 0.329649 0.443195 -7.42487 0.134346 0.329649 0.134346 -0.279872 GPRESSAVG: 829000 -0.343925 0.443195 0.329649 0.443195 -7.42487 0.134346 0.329649 0.134346 -0.279872 ENERGY: 829000 2421.0289 754.6013 0.0000 0.0000 -57547.0243 -34181.3809 0.0000 0.0000 1681.9883 -86870.7866 309.0234 -86862.1905 -86867.4350 310.0391 -2.3160 -2.3160 55000000.0000 -2.6829 -2.6829 PRESSURE: 830000 -0.789118 0.274958 0.196391 0.274958 -7.50535 0.118238 0.196391 0.118238 -0.0465662 GPRESSURE: 830000 -0.789118 0.274958 0.196391 0.274958 -7.50535 0.118238 0.196391 0.118238 -0.0465662 PRESSAVG: 830000 -0.0745147 0.401655 0.297878 0.401655 -7.06217 0.0476969 0.297878 0.0476969 0.296215 GPRESSAVG: 830000 -0.0745147 0.401655 0.297878 0.401655 -7.06217 0.0476969 0.297878 0.0476969 0.296215 TIMING: 830000 CPU: 9845.13, 0.0119928/step Wall: 9953.46, 0.012147/step, 165.912 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 2474.2373 730.5151 0.0000 0.0000 -57681.2843 -34069.3865 0.0000 0.0000 1667.2958 -86878.6227 306.3240 -86860.4677 -86902.7579 310.4025 -2.7803 -2.7803 55000000.0000 -2.2802 -2.2802 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 WRITING COORDINATES TO DCD FILE AT STEP 830000 WRITING COORDINATES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 831000 -0.707174 0.982994 0.175207 0.982994 -8.97106 -0.722978 0.175207 -0.722978 -1.86009 GPRESSURE: 831000 -0.707174 0.982994 0.175207 0.982994 -8.97106 -0.722978 0.175207 -0.722978 -1.86009 PRESSAVG: 831000 -0.722008 0.513326 0.00742468 0.513326 -7.56538 0.143467 0.00742468 0.143467 0.0987439 GPRESSAVG: 831000 -0.722008 0.513326 0.00742468 0.513326 -7.56538 0.143467 0.00742468 0.143467 0.0987439 ENERGY: 831000 2416.9774 716.0652 0.0000 0.0000 -57562.0958 -34158.4148 0.0000 0.0000 1656.6110 -86930.8570 304.3609 -86917.6770 -86938.5889 310.4490 -3.8461 -3.8461 55000000.0000 -2.7295 -2.7295 PRESSURE: 832000 0.835911 0.517857 -0.155856 0.517857 -6.60856 0.395706 -0.155856 0.395706 -1.03844 GPRESSURE: 832000 0.835911 0.517857 -0.155856 0.517857 -6.60856 0.395706 -0.155856 0.395706 -1.03844 PRESSAVG: 832000 -0.0656151 0.524009 -0.101056 0.524009 -7.64067 -0.104825 -0.101056 -0.104825 -0.364271 GPRESSAVG: 832000 -0.0656151 0.524009 -0.101056 0.524009 -7.64067 -0.104825 -0.101056 -0.104825 -0.364271 ENERGY: 832000 2396.9667 730.6529 0.0000 0.0000 -57626.9023 -34111.0290 0.0000 0.0000 1710.3606 -86899.9512 314.2361 -86891.6484 -86895.1915 309.6624 -2.2704 -2.2704 55000000.0000 -2.6902 -2.6902 PRESSURE: 833000 1.0589 1.18122 -0.0453432 1.18122 -6.75295 -0.158538 -0.0453432 -0.158538 0.887021 GPRESSURE: 833000 1.0589 1.18122 -0.0453432 1.18122 -6.75295 -0.158538 -0.0453432 -0.158538 0.887021 PRESSAVG: 833000 -0.415338 0.615806 0.0497176 0.615806 -7.19335 -0.100422 0.0497176 -0.100422 0.0899732 GPRESSAVG: 833000 -0.415338 0.615806 0.0497176 0.615806 -7.19335 -0.100422 0.0497176 -0.100422 0.0899732 ENERGY: 833000 2404.2291 737.2307 0.0000 0.0000 -57654.4984 -34095.2809 0.0000 0.0000 1645.6738 -86962.6457 302.3515 -86955.1287 -86954.3726 310.0389 -1.6023 -1.6023 55000000.0000 -2.5062 -2.5062 PRESSURE: 834000 -0.403026 0.753795 0.0352188 0.753795 -6.83322 0.348762 0.0352188 0.348762 -0.354351 GPRESSURE: 834000 -0.403026 0.753795 0.0352188 0.753795 -6.83322 0.348762 0.0352188 0.348762 -0.354351 PRESSAVG: 834000 -0.0160482 0.0587504 -0.0010895 0.0587504 -7.67217 0.204552 -0.0010895 0.204552 -0.296083 GPRESSAVG: 834000 -0.0160482 0.0587504 -0.0010895 0.0587504 -7.67217 0.204552 -0.0010895 0.204552 -0.296083 ENERGY: 834000 2418.9099 706.3049 0.0000 0.0000 -57676.6781 -34013.3785 0.0000 0.0000 1684.5660 -86880.2759 309.4970 -86872.8080 -86872.7407 309.5513 -2.5302 -2.5302 55000000.0000 -2.6614 -2.6614 PRESSURE: 835000 0.135921 1.1339 0.30046 1.1339 -6.96997 -0.187368 0.30046 -0.187368 -0.085807 GPRESSURE: 835000 0.135921 1.1339 0.30046 1.1339 -6.96997 -0.187368 0.30046 -0.187368 -0.085807 PRESSAVG: 835000 -0.0321051 0.257658 -0.126202 0.257658 -7.5802 0.14504 -0.126202 0.14504 -0.157738 GPRESSAVG: 835000 -0.0321051 0.257658 -0.126202 0.257658 -7.5802 0.14504 -0.126202 0.14504 -0.157738 ENERGY: 835000 2430.9399 716.6054 0.0000 0.0000 -57673.9814 -34067.9053 0.0000 0.0000 1720.6296 -86873.7116 316.1228 -86867.9884 -86862.3814 309.8545 -2.3066 -2.3066 55000000.0000 -2.5900 -2.5900 PRESSURE: 836000 0.0613055 0.750204 0.974692 0.750204 -7.22251 0.0333268 0.974692 0.0333268 1.17471 GPRESSURE: 836000 0.0613055 0.750204 0.974692 0.750204 -7.22251 0.0333268 0.974692 0.0333268 1.17471 PRESSAVG: 836000 0.0233074 0.668328 -0.00306116 0.668328 -7.74541 0.494028 -0.00306116 0.494028 -0.15539 GPRESSAVG: 836000 0.0233074 0.668328 -0.00306116 0.668328 -7.74541 0.494028 -0.00306116 0.494028 -0.15539 ENERGY: 836000 2432.1306 689.2080 0.0000 0.0000 -57701.0871 -34100.5288 0.0000 0.0000 1675.1655 -87005.1117 307.7699 -86999.7797 -86989.6752 309.7814 -1.9955 -1.9955 55000000.0000 -2.6258 -2.6258 PRESSURE: 837000 -0.622141 0.857939 -0.356152 0.857939 -7.50519 1.07887 -0.356152 1.07887 0.131342 GPRESSURE: 837000 -0.622141 0.857939 -0.356152 0.857939 -7.50519 1.07887 -0.356152 1.07887 0.131342 PRESSAVG: 837000 0.023413 0.59768 -0.082951 0.59768 -7.31651 0.136917 -0.082951 0.136917 -0.574792 GPRESSAVG: 837000 0.023413 0.59768 -0.082951 0.59768 -7.31651 0.136917 -0.082951 0.136917 -0.574792 ENERGY: 837000 2493.6551 721.5906 0.0000 0.0000 -57774.5005 -34086.9838 0.0000 0.0000 1700.9818 -86945.2569 312.5129 -86945.0358 -86916.5175 310.4055 -2.6653 -2.6653 55000000.0000 -2.6226 -2.6226 PRESSURE: 838000 -1.42616 -0.00878226 -0.824892 -0.00878226 -9.22705 0.0602591 -0.824892 0.0602591 1.20794 GPRESSURE: 838000 -1.42616 -0.00878226 -0.824892 -0.00878226 -9.22705 0.0602591 -0.824892 0.0602591 1.20794 PRESSAVG: 838000 0.359231 0.665886 -0.353365 0.665886 -7.52258 0.00537305 -0.353365 0.00537305 0.198669 GPRESSAVG: 838000 0.359231 0.665886 -0.353365 0.665886 -7.52258 0.00537305 -0.353365 0.00537305 0.198669 ENERGY: 838000 2407.1753 745.8342 0.0000 0.0000 -57669.3356 -34141.3530 0.0000 0.0000 1687.5181 -86970.1609 310.0393 -86958.9053 -86974.6390 309.6272 -3.1484 -3.1484 55000000.0000 -2.3216 -2.3216 PRESSURE: 839000 -0.179295 1.12161 -0.268265 1.12161 -8.35813 0.0909957 -0.268265 0.0909957 -0.931399 GPRESSURE: 839000 -0.179295 1.12161 -0.268265 1.12161 -8.35813 0.0909957 -0.268265 0.0909957 -0.931399 PRESSAVG: 839000 -0.444298 0.720543 -0.660537 0.720543 -7.61424 0.228103 -0.660537 0.228103 -0.13874 GPRESSAVG: 839000 -0.444298 0.720543 -0.660537 0.720543 -7.61424 0.228103 -0.660537 0.228103 -0.13874 ENERGY: 839000 2463.2919 709.2691 0.0000 0.0000 -57718.6240 -34132.1460 0.0000 0.0000 1645.3161 -87032.8929 302.2858 -87027.3126 -87017.9296 309.9722 -3.1563 -3.1563 55000000.0000 -2.7324 -2.7324 PRESSURE: 840000 0.277821 0.115176 0.241911 0.115176 -5.90247 0.572854 0.241911 0.572854 0.120209 GPRESSURE: 840000 0.277821 0.115176 0.241911 0.115176 -5.90247 0.572854 0.241911 0.572854 0.120209 PRESSAVG: 840000 -0.0119521 0.828882 0.0200052 0.828882 -7.34071 0.107249 0.0200052 0.107249 -0.0793415 GPRESSAVG: 840000 -0.0119521 0.828882 0.0200052 0.828882 -7.34071 0.107249 0.0200052 0.107249 -0.0793415 TIMING: 840000 CPU: 9964.91, 0.0119778/step Wall: 10074.1, 0.0120639/step, 164.743 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 840000 2462.2750 698.0553 0.0000 0.0000 -57710.3516 -34083.4575 0.0000 0.0000 1718.6080 -86914.8708 315.7513 -86917.8964 -86876.0606 310.2701 -1.8348 -1.8348 55000000.0000 -2.4773 -2.4773 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 WRITING COORDINATES TO DCD FILE AT STEP 840000 WRITING COORDINATES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 841000 0.358486 1.43178 0.282552 1.43178 -8.07401 -0.269774 0.282552 -0.269774 -0.86808 GPRESSURE: 841000 0.358486 1.43178 0.282552 1.43178 -8.07401 -0.269774 0.282552 -0.269774 -0.86808 PRESSAVG: 841000 0.430874 0.67437 -0.0172155 0.67437 -7.2886 0.00963041 -0.0172155 0.00963041 0.25157 GPRESSAVG: 841000 0.430874 0.67437 -0.0172155 0.67437 -7.2886 0.00963041 -0.0172155 0.00963041 0.25157 ENERGY: 841000 2420.0908 705.6399 0.0000 0.0000 -57634.3941 -34147.0315 0.0000 0.0000 1675.0084 -86980.6865 307.7410 -86976.4535 -86965.2296 309.5946 -2.8612 -2.8612 55000000.0000 -2.2021 -2.2021 PRESSURE: 842000 0.565208 0.0948347 1.02599 0.0948347 -8.24981 0.61721 1.02599 0.61721 -0.0826132 GPRESSURE: 842000 0.565208 0.0948347 1.02599 0.0948347 -8.24981 0.61721 1.02599 0.61721 -0.0826132 PRESSAVG: 842000 0.227252 0.778352 0.102741 0.778352 -7.27784 -0.0303775 0.102741 -0.0303775 0.282957 GPRESSAVG: 842000 0.227252 0.778352 0.102741 0.778352 -7.27784 -0.0303775 0.102741 -0.0303775 0.282957 ENERGY: 842000 2535.3634 713.7628 0.0000 0.0000 -57750.5036 -34149.7855 0.0000 0.0000 1701.7465 -86949.4164 312.6534 -86943.5994 -86937.9374 310.0462 -2.5891 -2.5891 55000000.0000 -2.2559 -2.2559 PRESSURE: 843000 0.206626 0.265354 0.383544 0.265354 -7.42454 -0.132811 0.383544 -0.132811 0.0272791 GPRESSURE: 843000 0.206626 0.265354 0.383544 0.265354 -7.42454 -0.132811 0.383544 -0.132811 0.0272791 PRESSAVG: 843000 0.55664 0.353244 0.201399 0.353244 -7.07971 0.0810362 0.201399 0.0810362 0.155912 GPRESSAVG: 843000 0.55664 0.353244 0.201399 0.353244 -7.07971 0.0810362 0.201399 0.0810362 0.155912 ENERGY: 843000 2414.7016 754.4609 0.0000 0.0000 -57759.4493 -34052.5005 0.0000 0.0000 1756.1361 -86886.6511 322.6462 -86880.5160 -86879.3983 309.4944 -2.3969 -2.3969 55000000.0000 -2.1224 -2.1224 PRESSURE: 844000 0.0768936 0.149595 0.126835 0.149595 -8.41773 1.2199 0.126835 1.2199 -0.83881 GPRESSURE: 844000 0.0768936 0.149595 0.126835 0.149595 -8.41773 1.2199 0.126835 1.2199 -0.83881 PRESSAVG: 844000 -0.426512 0.246862 0.0166503 0.246862 -7.60384 0.192594 0.0166503 0.192594 0.134236 GPRESSAVG: 844000 -0.426512 0.246862 0.0166503 0.246862 -7.60384 0.192594 0.0166503 0.192594 0.134236 ENERGY: 844000 2432.4459 742.8433 0.0000 0.0000 -57757.8874 -34077.7176 0.0000 0.0000 1650.4046 -87009.9112 303.2207 -87000.3549 -87008.3367 310.6770 -3.0599 -3.0599 55000000.0000 -2.6320 -2.6320 PRESSURE: 845000 -0.847992 -0.406242 0.309222 -0.406242 -7.91731 0.460622 0.309222 0.460622 -1.3588 GPRESSURE: 845000 -0.847992 -0.406242 0.309222 -0.406242 -7.91731 0.460622 0.309222 0.460622 -1.3588 PRESSAVG: 845000 -0.0933965 0.285414 -0.00639943 0.285414 -7.81138 0.0577306 -0.00639943 0.0577306 0.0572567 GPRESSAVG: 845000 -0.0933965 0.285414 -0.00639943 0.285414 -7.81138 0.0577306 -0.00639943 0.0577306 0.0572567 ENERGY: 845000 2494.3903 729.4015 0.0000 0.0000 -57723.8939 -34169.5608 0.0000 0.0000 1692.2662 -86977.3969 310.9117 -86971.2803 -86964.8983 309.9285 -3.3747 -3.3747 55000000.0000 -2.6158 -2.6158 PRESSURE: 846000 0.328965 0.210853 0.55511 0.210853 -6.30688 -0.492739 0.55511 -0.492739 0.801246 GPRESSURE: 846000 0.328965 0.210853 0.55511 0.210853 -6.30688 -0.492739 0.55511 -0.492739 0.801246 PRESSAVG: 846000 -0.258528 0.0512952 -0.0880047 0.0512952 -8.02358 -0.284818 -0.0880047 -0.284818 -0.752272 GPRESSAVG: 846000 -0.258528 0.0512952 -0.0880047 0.0512952 -8.02358 -0.284818 -0.0880047 -0.284818 -0.752272 ENERGY: 846000 2421.4671 735.9812 0.0000 0.0000 -57774.8004 -34045.0992 0.0000 0.0000 1747.6725 -86914.7788 321.0912 -86917.0086 -86881.2058 310.1769 -1.7256 -1.7256 55000000.0000 -3.0115 -3.0115 PRESSURE: 847000 0.178703 0.721771 -0.0308048 0.721771 -7.03309 0.0107343 -0.0308048 0.0107343 1.34723 GPRESSURE: 847000 0.178703 0.721771 -0.0308048 0.721771 -7.03309 0.0107343 -0.0308048 0.0107343 1.34723 PRESSAVG: 847000 0.204859 0.354267 -0.11336 0.354267 -7.51107 -0.271526 -0.11336 -0.271526 0.312202 GPRESSAVG: 847000 0.204859 0.354267 -0.11336 0.354267 -7.51107 -0.271526 -0.11336 -0.271526 0.312202 ENERGY: 847000 2457.7423 695.7119 0.0000 0.0000 -57692.1222 -34136.3073 0.0000 0.0000 1648.7395 -87026.2358 302.9147 -87020.6566 -87012.2391 310.2871 -1.8357 -1.8357 55000000.0000 -2.3313 -2.3313 PRESSURE: 848000 -0.557095 -0.581464 0.620915 -0.581464 -7.98521 -1.14834 0.620915 -1.14834 -1.68754 GPRESSURE: 848000 -0.557095 -0.581464 0.620915 -0.581464 -7.98521 -1.14834 0.620915 -1.14834 -1.68754 PRESSAVG: 848000 0.437614 0.366286 0.145212 0.366286 -7.7724 -0.0156223 0.145212 -0.0156223 -0.211687 GPRESSAVG: 848000 0.437614 0.366286 0.145212 0.366286 -7.7724 -0.0156223 0.145212 -0.0156223 -0.211687 ENERGY: 848000 2467.9152 708.2631 0.0000 0.0000 -57711.4412 -34148.1195 0.0000 0.0000 1669.7349 -87013.6475 306.7721 -87004.0685 -87010.8862 309.6113 -3.4099 -3.4099 55000000.0000 -2.5155 -2.5155 PRESSURE: 849000 1.25474 0.885774 0.0564376 0.885774 -6.48278 -0.0837742 0.0564376 -0.0837742 0.0941844 GPRESSURE: 849000 1.25474 0.885774 0.0564376 0.885774 -6.48278 -0.0837742 0.0564376 -0.0837742 0.0941844 PRESSAVG: 849000 0.142799 -0.0682797 0.0895902 -0.0682797 -7.68361 -0.115961 0.0895902 -0.115961 -0.240295 GPRESSAVG: 849000 0.142799 -0.0682797 0.0895902 -0.0682797 -7.68361 -0.115961 0.0895902 -0.115961 -0.240295 ENERGY: 849000 2504.4941 712.0997 0.0000 0.0000 -57775.9365 -34029.6389 0.0000 0.0000 1708.3734 -86880.6082 313.8710 -86880.3605 -86852.6489 310.0678 -1.7113 -1.7113 55000000.0000 -2.5937 -2.5937 PRESSURE: 850000 0.0070752 -0.0963106 0.0382654 -0.0963106 -8.31915 -0.00255085 0.0382654 -0.00255085 -0.249191 GPRESSURE: 850000 0.0070752 -0.0963106 0.0382654 -0.0963106 -8.31915 -0.00255085 0.0382654 -0.00255085 -0.249191 PRESSAVG: 850000 0.0940612 -0.021859 -0.221495 -0.021859 -7.22086 0.0583149 -0.221495 0.0583149 0.0523869 GPRESSAVG: 850000 0.0940612 -0.021859 -0.221495 -0.021859 -7.22086 0.0583149 -0.221495 0.0583149 0.0523869 TIMING: 850000 CPU: 10085.2, 0.0120309/step Wall: 10195.5, 0.0121452/step, 165.818 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 2427.4957 716.7193 0.0000 0.0000 -57764.5251 -34069.7076 0.0000 0.0000 1726.8649 -86963.1528 317.2683 -86962.1053 -86938.5539 309.7522 -2.8538 -2.8538 55000000.0000 -2.3581 -2.3581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850000 WRITING COORDINATES TO DCD FILE AT STEP 850000 WRITING COORDINATES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 851000 0.813672 -0.0419623 -0.0505667 -0.0419623 -7.43562 0.403598 -0.0505667 0.403598 -0.778393 GPRESSURE: 851000 0.813672 -0.0419623 -0.0505667 -0.0419623 -7.43562 0.403598 -0.0505667 0.403598 -0.778393 PRESSAVG: 851000 -0.280303 0.269888 0.255755 0.269888 -7.50378 -0.0537645 0.255755 -0.0537645 0.0375336 GPRESSAVG: 851000 -0.280303 0.269888 0.255755 0.269888 -7.50378 -0.0537645 0.255755 -0.0537645 0.0375336 ENERGY: 851000 2442.2223 714.3694 0.0000 0.0000 -57735.3449 -34081.5372 0.0000 0.0000 1711.3014 -86948.9890 314.4089 -86950.4494 -86916.9114 309.0059 -2.4668 -2.4668 55000000.0000 -2.5822 -2.5822 PRESSURE: 852000 0.308888 0.247537 0.858025 0.247537 -7.2626 0.24551 0.858025 0.24551 -0.174329 GPRESSURE: 852000 0.308888 0.247537 0.858025 0.247537 -7.2626 0.24551 0.858025 0.24551 -0.174329 PRESSAVG: 852000 -0.22994 0.11488 0.16859 0.11488 -7.41658 -0.0157565 0.16859 -0.0157565 0.371947 GPRESSAVG: 852000 -0.22994 0.11488 0.16859 0.11488 -7.41658 -0.0157565 0.16859 -0.0157565 0.371947 ENERGY: 852000 2462.4408 691.7224 0.0000 0.0000 -57694.3915 -34120.4642 0.0000 0.0000 1646.1266 -87014.5659 302.4347 -87004.3870 -87013.3582 310.5443 -2.3760 -2.3760 55000000.0000 -2.4249 -2.4249 PRESSURE: 853000 0.318397 -0.117023 0.310838 -0.117023 -7.78997 0.0136587 0.310838 0.0136587 -0.796611 GPRESSURE: 853000 0.318397 -0.117023 0.310838 -0.117023 -7.78997 0.0136587 0.310838 0.0136587 -0.796611 PRESSAVG: 853000 -0.32256 0.342737 -0.0110608 0.342737 -7.41559 0.152385 -0.0110608 0.152385 0.328253 GPRESSAVG: 853000 -0.32256 0.342737 -0.0110608 0.342737 -7.41559 0.152385 -0.0110608 0.152385 0.328253 ENERGY: 853000 2486.9020 718.2385 0.0000 0.0000 -57807.4978 -34026.8255 0.0000 0.0000 1681.2366 -86947.9461 308.8853 -86946.7255 -86922.3862 310.2291 -2.7561 -2.7561 55000000.0000 -2.4700 -2.4700 PRESSURE: 854000 -0.403478 0.518343 -0.199428 0.518343 -9.10139 -0.11489 -0.199428 -0.11489 -0.76259 GPRESSURE: 854000 -0.403478 0.518343 -0.199428 0.518343 -9.10139 -0.11489 -0.199428 -0.11489 -0.76259 PRESSAVG: 854000 0.252975 -0.0166174 -0.0969152 -0.0166174 -7.9535 0.509162 -0.0969152 0.509162 0.327186 GPRESSAVG: 854000 0.252975 -0.0166174 -0.0969152 -0.0166174 -7.9535 0.509162 -0.0969152 0.509162 0.327186 ENERGY: 854000 2422.6583 694.1493 0.0000 0.0000 -57626.8842 -34165.2746 0.0000 0.0000 1723.9366 -86951.4147 316.7303 -86947.6639 -86935.8056 310.1547 -3.4225 -3.4225 55000000.0000 -2.4578 -2.4578 PRESSURE: 855000 0.252108 0.575891 0.133017 0.575891 -7.32808 -0.198582 0.133017 -0.198582 0.0928627 GPRESSURE: 855000 0.252108 0.575891 0.133017 0.575891 -7.32808 -0.198582 0.133017 -0.198582 0.0928627 PRESSAVG: 855000 0.415858 0.127027 -0.117479 0.127027 -7.88185 0.144787 -0.117479 0.144787 -0.00648279 GPRESSAVG: 855000 0.415858 0.127027 -0.117479 0.127027 -7.88185 0.144787 -0.117479 0.144787 -0.00648279 ENERGY: 855000 2491.2802 717.7744 0.0000 0.0000 -57721.7673 -34155.2091 0.0000 0.0000 1697.2253 -86970.6965 311.8228 -86961.6550 -86968.2398 309.6186 -2.3277 -2.3277 55000000.0000 -2.4908 -2.4908 PRESSURE: 856000 -0.451572 0.963179 0.436915 0.963179 -8.02169 -0.676864 0.436915 -0.676864 -0.142042 GPRESSURE: 856000 -0.451572 0.963179 0.436915 0.963179 -8.02169 -0.676864 0.436915 -0.676864 -0.142042 PRESSAVG: 856000 0.48799 0.502936 -0.0770723 0.502936 -8.04892 0.0202855 -0.0770723 0.0202855 -0.0508017 GPRESSAVG: 856000 0.48799 0.502936 -0.0770723 0.502936 -8.04892 0.0202855 -0.0770723 0.0202855 -0.0508017 ENERGY: 856000 2471.1518 716.3411 0.0000 0.0000 -57707.2378 -34155.7355 0.0000 0.0000 1656.9975 -87018.4829 304.4319 -87009.9286 -87011.8178 309.7824 -2.8718 -2.8718 55000000.0000 -2.5372 -2.5372 PRESSURE: 857000 0.404727 0.586294 -0.281207 0.586294 -8.42879 0.226924 -0.281207 0.226924 -0.841806 GPRESSURE: 857000 0.404727 0.586294 -0.281207 0.586294 -8.42879 0.226924 -0.281207 0.226924 -0.841806 PRESSAVG: 857000 0.556032 0.573099 -0.199772 0.573099 -7.12855 0.106233 -0.199772 0.106233 0.198168 GPRESSAVG: 857000 0.556032 0.573099 -0.199772 0.573099 -7.12855 0.106233 -0.199772 0.106233 0.198168 ENERGY: 857000 2563.9895 740.7925 0.0000 0.0000 -57796.8611 -34125.8676 0.0000 0.0000 1662.2591 -86955.6875 305.3986 -86946.1967 -86952.5320 310.0337 -2.9553 -2.9553 55000000.0000 -2.1248 -2.1248 PRESSURE: 858000 -0.831925 -0.06769 -0.563073 -0.06769 -7.16965 0.418777 -0.563073 0.418777 1.35387 GPRESSURE: 858000 -0.831925 -0.06769 -0.563073 -0.06769 -7.16965 0.418777 -0.563073 0.418777 1.35387 PRESSAVG: 858000 0.326184 0.552236 0.0683458 0.552236 -7.56243 0.466282 0.0683458 0.466282 -0.178649 GPRESSAVG: 858000 0.326184 0.552236 0.0683458 0.552236 -7.56243 0.466282 0.0683458 0.466282 -0.178649 ENERGY: 858000 2490.5234 727.9384 0.0000 0.0000 -57780.6133 -34076.9027 0.0000 0.0000 1695.1189 -86943.9354 311.4358 -86942.3223 -86920.2572 310.1208 -2.2159 -2.2159 55000000.0000 -2.4716 -2.4716 PRESSURE: 859000 0.076028 0.137264 0.899257 0.137264 -7.83457 -0.375833 0.899257 -0.375833 -0.365986 GPRESSURE: 859000 0.076028 0.137264 0.899257 0.137264 -7.83457 -0.375833 0.899257 -0.375833 -0.365986 PRESSAVG: 859000 0.400487 0.448287 0.362184 0.448287 -7.17582 0.215068 0.362184 0.215068 0.0930696 GPRESSAVG: 859000 0.400487 0.448287 0.362184 0.448287 -7.17582 0.215068 0.362184 0.215068 0.0930696 ENERGY: 859000 2459.9816 689.7466 0.0000 0.0000 -57787.4779 -33998.3895 0.0000 0.0000 1685.2420 -86950.8972 309.6212 -86944.9420 -86939.4347 310.9049 -2.7082 -2.7082 55000000.0000 -2.2274 -2.2274 PRESSURE: 860000 -0.474773 -0.39905 0.0258537 -0.39905 -8.34281 -0.186519 0.0258537 -0.186519 0.797413 GPRESSURE: 860000 -0.474773 -0.39905 0.0258537 -0.39905 -8.34281 -0.186519 0.0258537 -0.186519 0.797413 PRESSAVG: 860000 -0.141837 0.689247 -0.0674262 0.689247 -7.39397 0.166186 -0.0674262 0.166186 -0.0792451 GPRESSAVG: 860000 -0.141837 0.689247 -0.0674262 0.689247 -7.39397 0.166186 -0.0674262 0.166186 -0.0792451 TIMING: 860000 CPU: 10205.1, 0.0119861/step Wall: 10316.3, 0.0120712/step, 164.776 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 860000 2401.1306 671.7867 0.0000 0.0000 -57691.5455 -34058.3711 0.0000 0.0000 1666.8089 -87010.1904 306.2345 -87002.6121 -87003.1423 309.3654 -2.6734 -2.6734 55000000.0000 -2.5384 -2.5384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 860000 WRITING COORDINATES TO DCD FILE AT STEP 860000 WRITING COORDINATES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 860000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 861000 -0.835732 1.49428 0.321628 1.49428 -7.92877 0.447584 0.321628 0.447584 0.097405 GPRESSURE: 861000 -0.835732 1.49428 0.321628 1.49428 -7.92877 0.447584 0.321628 0.447584 0.097405 PRESSAVG: 861000 -0.468377 0.923208 0.193227 0.923208 -7.51743 0.205746 0.193227 0.205746 0.0981679 GPRESSAVG: 861000 -0.468377 0.923208 0.193227 0.923208 -7.51743 0.205746 0.193227 0.205746 0.0981679 ENERGY: 861000 2479.4299 706.5080 0.0000 0.0000 -57618.7443 -34225.8875 0.0000 0.0000 1713.6094 -86945.0846 314.8330 -86938.3703 -86935.8949 310.6649 -2.8890 -2.8890 55000000.0000 -2.6292 -2.6292 PRESSURE: 862000 -0.62237 0.813989 -0.40326 0.813989 -6.08577 -0.685259 -0.40326 -0.685259 1.20899 GPRESSURE: 862000 -0.62237 0.813989 -0.40326 0.813989 -6.08577 -0.685259 -0.40326 -0.685259 1.20899 PRESSAVG: 862000 -0.106171 0.703938 -0.139268 0.703938 -7.24354 0.0752696 -0.139268 0.0752696 0.424903 GPRESSAVG: 862000 -0.106171 0.703938 -0.139268 0.703938 -7.24354 0.0752696 -0.139268 0.0752696 0.424903 ENERGY: 862000 2468.2945 706.0548 0.0000 0.0000 -57744.4099 -34027.5559 0.0000 0.0000 1726.6387 -86870.9778 317.2268 -86863.4699 -86866.3809 310.2936 -1.8330 -1.8330 55000000.0000 -2.3083 -2.3083 PRESSURE: 863000 1.12148 0.414208 -0.579397 0.414208 -7.33074 0.263839 -0.579397 0.263839 -0.0947645 GPRESSURE: 863000 1.12148 0.414208 -0.579397 0.414208 -7.33074 0.263839 -0.579397 0.263839 -0.0947645 PRESSAVG: 863000 -0.411807 0.506217 -0.258892 0.506217 -7.34344 -0.117858 -0.258892 -0.117858 0.171812 GPRESSAVG: 863000 -0.411807 0.506217 -0.258892 0.506217 -7.34344 -0.117858 -0.258892 -0.117858 0.171812 ENERGY: 863000 2430.8873 702.4463 0.0000 0.0000 -57717.2042 -34119.9975 0.0000 0.0000 1688.1071 -87015.7611 310.1475 -87003.2688 -87023.3914 309.9688 -2.1013 -2.1013 55000000.0000 -2.5278 -2.5278 PRESSURE: 864000 -0.187145 -0.453186 -0.809473 -0.453186 -7.8239 -0.902459 -0.809473 -0.902459 -0.887813 GPRESSURE: 864000 -0.187145 -0.453186 -0.809473 -0.453186 -7.8239 -0.902459 -0.809473 -0.902459 -0.887813 PRESSAVG: 864000 0.0448539 0.272952 -0.0288921 0.272952 -7.34254 -0.0378444 -0.0288921 -0.0378444 -0.101983 GPRESSAVG: 864000 0.0448539 0.272952 -0.0288921 0.272952 -7.34254 -0.0378444 -0.0288921 -0.0378444 -0.101983 ENERGY: 864000 2426.4270 718.7383 0.0000 0.0000 -57658.2500 -34156.9620 0.0000 0.0000 1698.9533 -86971.0934 312.1403 -86969.9472 -86944.6805 310.2867 -2.9663 -2.9663 55000000.0000 -2.4666 -2.4666 PRESSURE: 865000 -0.242406 0.658053 0.173334 0.658053 -6.89796 0.0387832 0.173334 0.0387832 -0.491354 GPRESSURE: 865000 -0.242406 0.658053 0.173334 0.658053 -6.89796 0.0387832 0.173334 0.0387832 -0.491354 PRESSAVG: 865000 -0.0415703 0.410602 -0.302373 0.410602 -7.5303 -0.193656 -0.302373 -0.193656 0.0909804 GPRESSAVG: 865000 -0.0415703 0.410602 -0.302373 0.410602 -7.5303 -0.193656 -0.302373 -0.193656 0.0909804 ENERGY: 865000 2468.8127 711.6506 0.0000 0.0000 -57670.8164 -34181.4229 0.0000 0.0000 1672.1992 -86999.5768 307.2249 -86983.8958 -87015.4825 310.0852 -2.5439 -2.5439 55000000.0000 -2.4936 -2.4936 PRESSURE: 866000 -0.249145 1.45516 -0.662653 1.45516 -6.72025 0.0652243 -0.662653 0.0652243 -0.290367 GPRESSURE: 866000 -0.249145 1.45516 -0.662653 1.45516 -6.72025 0.0652243 -0.662653 0.0652243 -0.290367 PRESSAVG: 866000 -0.209113 0.481803 -0.271349 0.481803 -7.31933 0.239288 -0.271349 0.239288 -0.195248 GPRESSAVG: 866000 -0.209113 0.481803 -0.271349 0.481803 -7.31933 0.239288 -0.271349 0.239288 -0.195248 ENERGY: 866000 2488.9381 711.0516 0.0000 0.0000 -57714.0254 -34118.5225 0.0000 0.0000 1622.1889 -87010.3694 298.0367 -86995.7135 -87023.3988 310.5479 -2.4199 -2.4199 55000000.0000 -2.5746 -2.5746 PRESSURE: 867000 0.915017 0.0749233 -0.582211 0.0749233 -7.20352 -0.80258 -0.582211 -0.80258 -0.176473 GPRESSURE: 867000 0.915017 0.0749233 -0.582211 0.0749233 -7.20352 -0.80258 -0.582211 -0.80258 -0.176473 PRESSAVG: 867000 -0.344653 0.342826 -0.0403438 0.342826 -7.18356 -0.10138 -0.0403438 -0.10138 0.178363 GPRESSAVG: 867000 -0.344653 0.342826 -0.0403438 0.342826 -7.18356 -0.10138 -0.0403438 -0.10138 0.178363 ENERGY: 867000 2446.4137 687.1490 0.0000 0.0000 -57708.9693 -34041.1437 0.0000 0.0000 1733.1848 -86883.3655 318.4295 -86874.9959 -86881.9213 310.0427 -2.1550 -2.1550 55000000.0000 -2.4500 -2.4500 PRESSURE: 868000 0.84824 0.533067 -0.176131 0.533067 -6.56256 -0.264003 -0.176131 -0.264003 -0.426255 GPRESSURE: 868000 0.84824 0.533067 -0.176131 0.533067 -6.56256 -0.264003 -0.176131 -0.264003 -0.426255 PRESSAVG: 868000 -0.295678 0.257725 0.0402694 0.257725 -7.50882 -0.0582139 0.0402694 -0.0582139 0.446436 GPRESSAVG: 868000 -0.295678 0.257725 0.0402694 0.257725 -7.50882 -0.0582139 0.0402694 -0.0582139 0.446436 ENERGY: 868000 2427.4731 696.7764 0.0000 0.0000 -57749.3415 -34019.2653 0.0000 0.0000 1667.5395 -86976.8177 306.3688 -86961.4111 -86992.0562 310.1022 -2.0469 -2.0469 55000000.0000 -2.4527 -2.4527 PRESSURE: 869000 -0.729109 0.708887 0.359 0.708887 -7.33137 -0.211709 0.359 -0.211709 -0.0272661 GPRESSURE: 869000 -0.729109 0.708887 0.359 0.708887 -7.33137 -0.211709 0.359 -0.211709 -0.0272661 PRESSAVG: 869000 -0.517255 0.221559 -0.0544838 0.221559 -7.78255 0.233229 -0.0544838 0.233229 -0.127334 GPRESSAVG: 869000 -0.517255 0.221559 -0.0544838 0.221559 -7.78255 0.233229 -0.0544838 0.233229 -0.127334 ENERGY: 869000 2442.7721 712.5392 0.0000 0.0000 -57854.1776 -33945.3099 0.0000 0.0000 1702.5081 -86941.6681 312.7934 -86939.8199 -86919.6332 309.8531 -2.6959 -2.6959 55000000.0000 -2.8090 -2.8090 PRESSURE: 870000 1.05937 -0.741674 -0.814295 -0.741674 -7.62309 0.718725 -0.814295 0.718725 -0.0310507 GPRESSURE: 870000 1.05937 -0.741674 -0.814295 -0.741674 -7.62309 0.718725 -0.814295 0.718725 -0.0310507 PRESSAVG: 870000 -1.09121 0.118589 -0.242072 0.118589 -8.08538 -0.174714 -0.242072 -0.174714 -0.236445 GPRESSAVG: 870000 -1.09121 0.118589 -0.242072 0.118589 -8.08538 -0.174714 -0.242072 -0.174714 -0.236445 TIMING: 870000 CPU: 10325.3, 0.0120217/step Wall: 10438.7, 0.0122472/step, 167.143 hours remaining, 11548 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 870000 2361.0208 701.9962 0.0000 0.0000 -57773.3021 -33956.2750 0.0000 0.0000 1683.0613 -86983.4989 309.2205 -86978.7472 -86968.1594 310.2580 -2.1983 -2.1983 55000000.0000 -3.1377 -3.1377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 WRITING COORDINATES TO DCD FILE AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 871000 -1.00316 0.226534 1.01528 0.226534 -6.80693 -0.380088 1.01528 -0.380088 0.0714576 GPRESSURE: 871000 -1.00316 0.226534 1.01528 0.226534 -6.80693 -0.380088 1.01528 -0.380088 0.0714576 PRESSAVG: 871000 -1.35302 0.0501155 -0.110825 0.0501155 -7.68703 -0.15428 -0.110825 -0.15428 -0.369411 GPRESSAVG: 871000 -1.35302 0.0501155 -0.110825 0.0501155 -7.68703 -0.15428 -0.110825 -0.15428 -0.369411 ENERGY: 871000 2416.6664 671.0325 0.0000 0.0000 -57671.7128 -34129.6913 0.0000 0.0000 1638.1135 -87075.5917 300.9625 -87073.9895 -87047.9758 309.9278 -2.5795 -2.5795 55000000.0000 -3.1365 -3.1365 PRESSURE: 872000 -0.253128 -0.0101406 -0.750757 -0.0101406 -7.89571 0.227243 -0.750757 0.227243 0.0486689 GPRESSURE: 872000 -0.253128 -0.0101406 -0.750757 -0.0101406 -7.89571 0.227243 -0.750757 0.227243 0.0486689 PRESSAVG: 872000 -1.1531 0.277916 0.0776512 0.277916 -8.08725 -0.284175 0.0776512 -0.284175 -0.566427 GPRESSAVG: 872000 -1.1531 0.277916 0.0776512 0.277916 -8.08725 -0.284175 0.0776512 -0.284175 -0.566427 ENERGY: 872000 2422.7138 703.5704 0.0000 0.0000 -57716.2507 -34041.2860 0.0000 0.0000 1696.2337 -86935.0189 311.6406 -86928.7167 -86923.8889 309.9985 -2.7001 -2.7001 55000000.0000 -3.2689 -3.2689 PRESSURE: 873000 -1.00268 0.239799 0.0789072 0.239799 -7.67294 0.134655 0.0789072 0.134655 -0.704346 GPRESSURE: 873000 -1.00268 0.239799 0.0789072 0.239799 -7.67294 0.134655 0.0789072 0.134655 -0.704346 PRESSAVG: 873000 -0.962098 0.142314 0.0678333 0.142314 -7.97942 -0.133113 0.0678333 -0.133113 0.223289 GPRESSAVG: 873000 -0.962098 0.142314 0.0678333 0.142314 -7.97942 -0.133113 0.0678333 -0.133113 0.223289 ENERGY: 873000 2481.7040 717.5272 0.0000 0.0000 -57760.1431 -34049.6147 0.0000 0.0000 1675.0409 -86935.4858 307.7470 -86924.4112 -86937.1113 310.1101 -3.1267 -3.1267 55000000.0000 -2.9061 -2.9061 PRESSURE: 874000 -1.57993 0.40149 0.0556459 0.40149 -7.85006 1.08359 0.0556459 1.08359 -0.756893 GPRESSURE: 874000 -1.57993 0.40149 0.0556459 0.40149 -7.85006 1.08359 0.0556459 1.08359 -0.756893 PRESSAVG: 874000 -1.6247 0.156714 0.109062 0.156714 -8.23028 -0.0364896 0.109062 -0.0364896 0.0556239 GPRESSAVG: 874000 -1.6247 0.156714 0.109062 0.156714 -8.23028 -0.0364896 0.109062 -0.0364896 0.0556239 ENERGY: 874000 2487.1639 680.6204 0.0000 0.0000 -57663.1781 -34189.8782 0.0000 0.0000 1649.8995 -87035.3724 303.1279 -87030.1336 -87020.0502 309.7940 -3.3956 -3.3956 55000000.0000 -3.2665 -3.2665 PRESSURE: 875000 -0.640144 0.239668 0.309935 0.239668 -8.41344 -0.195713 0.309935 -0.195713 1.22929 GPRESSURE: 875000 -0.640144 0.239668 0.309935 0.239668 -8.41344 -0.195713 0.309935 -0.195713 1.22929 PRESSAVG: 875000 -0.919887 0.113478 0.229649 0.113478 -7.96089 -0.20701 0.229649 -0.20701 -0.163165 GPRESSAVG: 875000 -0.919887 0.113478 0.229649 0.113478 -7.96089 -0.20701 0.229649 -0.20701 -0.163165 ENERGY: 875000 2460.0213 696.8069 0.0000 0.0000 -57787.8495 -34138.8182 0.0000 0.0000 1653.0091 -87116.8304 303.6992 -87112.6758 -87094.9434 310.2350 -2.6081 -2.6081 55000000.0000 -3.0146 -3.0146 PRESSURE: 876000 -1.76147 0.40724 0.215644 0.40724 -8.67707 0.264746 0.215644 0.264746 -0.627649 GPRESSURE: 876000 -1.76147 0.40724 0.215644 0.40724 -8.67707 0.264746 0.215644 0.264746 -0.627649 PRESSAVG: 876000 -0.232328 -0.0605767 0.313458 -0.0605767 -8.29232 -0.177125 0.313458 -0.177125 0.449531 GPRESSAVG: 876000 -0.232328 -0.0605767 0.313458 -0.0605767 -8.29232 -0.177125 0.313458 -0.177125 0.449531 ENERGY: 876000 2426.3177 698.7881 0.0000 0.0000 -57670.8916 -34126.8696 0.0000 0.0000 1682.5643 -86990.0912 309.1292 -86984.1402 -86977.7682 310.4503 -3.6887 -3.6887 55000000.0000 -2.6917 -2.6917 PRESSURE: 877000 -1.44094 -0.373596 0.0424645 -0.373596 -8.04239 0.287475 0.0424645 0.287475 0.255182 GPRESSURE: 877000 -1.44094 -0.373596 0.0424645 -0.373596 -8.04239 0.287475 0.0424645 0.287475 0.255182 PRESSAVG: 877000 -1.03484 -0.214547 0.262687 -0.214547 -8.50922 0.135724 0.262687 0.135724 -0.423624 GPRESSAVG: 877000 -1.03484 -0.214547 0.262687 -0.214547 -8.50922 0.135724 0.262687 0.135724 -0.423624 ENERGY: 877000 2468.4881 697.4104 0.0000 0.0000 -57689.9275 -34171.5467 0.0000 0.0000 1714.4546 -86981.1211 314.9882 -86976.7351 -86964.0323 310.7374 -3.0760 -3.0760 55000000.0000 -3.3226 -3.3226 PRESSURE: 878000 -1.8389 -1.07401 -0.639346 -1.07401 -8.10229 -0.122518 -0.639346 -0.122518 0.0385389 GPRESSURE: 878000 -1.8389 -1.07401 -0.639346 -1.07401 -8.10229 -0.122518 -0.639346 -0.122518 0.0385389 PRESSAVG: 878000 -0.517016 -0.404194 0.433951 -0.404194 -7.89346 0.0707751 0.433951 0.0707751 0.0479462 GPRESSAVG: 878000 -0.517016 -0.404194 0.433951 -0.404194 -7.89346 0.0707751 0.433951 0.0707751 0.0479462 ENERGY: 878000 2439.1419 691.0276 0.0000 0.0000 -57669.2717 -34106.1176 0.0000 0.0000 1633.1516 -87012.0682 300.0508 -87003.7862 -87007.1538 310.5294 -3.3009 -3.3009 55000000.0000 -2.7875 -2.7875 PRESSURE: 879000 -1.89662 0.719822 0.311374 0.719822 -8.66732 -0.493552 0.311374 -0.493552 -0.502602 GPRESSURE: 879000 -1.89662 0.719822 0.311374 0.719822 -8.66732 -0.493552 0.311374 -0.493552 -0.502602 PRESSAVG: 879000 -0.976789 -0.264214 0.322797 -0.264214 -7.90918 -0.322572 0.322797 -0.322572 -0.0166106 GPRESSAVG: 879000 -0.976789 -0.264214 0.322797 -0.264214 -7.90918 -0.322572 0.322797 -0.322572 -0.0166106 ENERGY: 879000 2483.5295 687.2383 0.0000 0.0000 -57658.7958 -34152.2494 0.0000 0.0000 1668.1143 -86972.1632 306.4744 -86963.9479 -86967.1059 309.7435 -3.6888 -3.6888 55000000.0000 -2.9675 -2.9675 PRESSURE: 880000 -0.0613549 -1.52201 -0.450852 -1.52201 -6.98783 -0.217499 -0.450852 -0.217499 1.1913 GPRESSURE: 880000 -0.0613549 -1.52201 -0.450852 -1.52201 -6.98783 -0.217499 -0.450852 -0.217499 1.1913 PRESSAVG: 880000 -1.52832 -0.298119 -0.356288 -0.298119 -8.00448 -0.149721 -0.356288 -0.149721 -0.362009 GPRESSAVG: 880000 -1.52832 -0.298119 -0.356288 -0.298119 -8.00448 -0.149721 -0.356288 -0.149721 -0.362009 TIMING: 880000 CPU: 10445.6, 0.0120315/step Wall: 10560.2, 0.0121501/step, 165.785 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 880000 2465.3322 728.7514 0.0000 0.0000 -57842.7713 -33955.3246 0.0000 0.0000 1683.3278 -86920.6845 309.2695 -86907.9223 -86929.3911 309.5660 -1.9526 -1.9526 55000000.0000 -3.2983 -3.2983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 WRITING COORDINATES TO DCD FILE AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 881000 0.995713 -0.881295 0.293781 -0.881295 -5.9268 0.0358062 0.293781 0.0358062 1.37285 GPRESSURE: 881000 0.995713 -0.881295 0.293781 -0.881295 -5.9268 0.0358062 0.293781 0.0358062 1.37285 PRESSAVG: 881000 -0.870062 -0.45468 -0.047753 -0.45468 -7.66015 0.0276497 -0.047753 0.0276497 0.0785556 GPRESSAVG: 881000 -0.870062 -0.45468 -0.047753 -0.45468 -7.66015 0.0276497 -0.047753 0.0276497 0.0785556 ENERGY: 881000 2453.3378 704.3992 0.0000 0.0000 -57818.7507 -34021.3137 0.0000 0.0000 1738.3390 -86943.9884 319.3764 -86937.6467 -86934.8891 309.6281 -1.1861 -1.1861 55000000.0000 -2.8172 -2.8172 PRESSURE: 882000 0.0788119 -0.0647163 0.314837 -0.0647163 -6.79311 0.355642 0.314837 0.355642 0.258071 GPRESSURE: 882000 0.0788119 -0.0647163 0.314837 -0.0647163 -6.79311 0.355642 0.314837 0.355642 0.258071 PRESSAVG: 882000 0.152477 -0.386421 -0.317707 -0.386421 -7.34723 0.235159 -0.317707 0.235159 0.248738 GPRESSAVG: 882000 0.152477 -0.386421 -0.317707 -0.386421 -7.34723 0.235159 -0.317707 0.235159 0.248738 ENERGY: 882000 2434.3869 711.0488 0.0000 0.0000 -57748.6937 -34030.2796 0.0000 0.0000 1669.1628 -86964.3748 306.6670 -86963.2121 -86939.9815 309.5689 -2.1521 -2.1521 55000000.0000 -2.3153 -2.3153 PRESSURE: 883000 -0.161607 -0.830085 0.757263 -0.830085 -7.16066 0.560675 0.757263 0.560675 2.16457 GPRESSURE: 883000 -0.161607 -0.830085 0.757263 -0.830085 -7.16066 0.560675 0.757263 0.560675 2.16457 PRESSAVG: 883000 -0.480136 -0.246189 -0.0567983 -0.246189 -7.79651 0.15737 -0.0567983 0.15737 0.0268811 GPRESSAVG: 883000 -0.480136 -0.246189 -0.0567983 -0.246189 -7.79651 0.15737 -0.0567983 0.15737 0.0268811 ENERGY: 883000 2500.6181 703.3366 0.0000 0.0000 -57760.0948 -34076.5000 0.0000 0.0000 1719.7629 -86912.8773 315.9635 -86903.2629 -86911.5419 310.4333 -1.7192 -1.7192 55000000.0000 -2.7499 -2.7499 PRESSURE: 884000 -2.07627 -0.0138418 -0.428382 -0.0138418 -7.94712 -0.93247 -0.428382 -0.93247 -0.579989 GPRESSURE: 884000 -2.07627 -0.0138418 -0.428382 -0.0138418 -7.94712 -0.93247 -0.428382 -0.93247 -0.579989 PRESSAVG: 884000 -1.47753 -0.308858 0.0655528 -0.308858 -8.06182 0.172151 0.0655528 0.172151 -0.07351 GPRESSAVG: 884000 -1.47753 -0.308858 0.0655528 -0.308858 -8.06182 0.172151 0.0655528 0.172151 -0.07351 ENERGY: 884000 2518.6917 706.5594 0.0000 0.0000 -57628.7172 -34225.7473 0.0000 0.0000 1655.5134 -86973.7000 304.1593 -86960.6796 -86983.2556 309.4565 -3.5345 -3.5345 55000000.0000 -3.2043 -3.2043 PRESSURE: 885000 -1.62468 -1.04264 -0.627009 -1.04264 -9.74427 0.034736 -0.627009 0.034736 -0.746819 GPRESSURE: 885000 -1.62468 -1.04264 -0.627009 -1.04264 -9.74427 0.034736 -0.627009 0.034736 -0.746819 PRESSAVG: 885000 -0.799293 -0.37498 -0.00237868 -0.37498 -7.77983 0.073011 -0.00237868 0.073011 0.0501595 GPRESSAVG: 885000 -0.799293 -0.37498 -0.00237868 -0.37498 -7.77983 0.073011 -0.00237868 0.073011 0.0501595 ENERGY: 885000 2460.7477 711.0191 0.0000 0.0000 -57625.7136 -34234.6413 0.0000 0.0000 1641.6799 -87046.9082 301.6177 -87039.9223 -87035.6066 309.4108 -4.0386 -4.0386 55000000.0000 -2.8430 -2.8430 PRESSURE: 886000 0.875682 -0.128501 0.499049 -0.128501 -6.75401 0.437842 0.499049 0.437842 -0.190991 GPRESSURE: 886000 0.875682 -0.128501 0.499049 -0.128501 -6.75401 0.437842 0.499049 0.437842 -0.190991 PRESSAVG: 886000 -0.906535 -0.233895 0.0287031 -0.233895 -7.91633 -0.0935422 0.0287031 -0.0935422 -0.374354 GPRESSAVG: 886000 -0.906535 -0.233895 0.0287031 -0.233895 -7.91633 -0.0935422 0.0287031 -0.0935422 -0.374354 ENERGY: 886000 2455.7752 706.4746 0.0000 0.0000 -57778.7328 -34043.8090 0.0000 0.0000 1675.2400 -86985.0520 307.7835 -86970.8192 -86998.5020 309.7431 -2.0231 -2.0231 55000000.0000 -3.0657 -3.0657 PRESSURE: 887000 0.385861 -0.546199 0.0186893 -0.546199 -6.71435 -0.0103985 0.0186893 -0.0103985 0.474316 GPRESSURE: 887000 0.385861 -0.546199 0.0186893 -0.546199 -6.71435 -0.0103985 0.0186893 -0.0103985 0.474316 PRESSAVG: 887000 0.24908 -0.270837 0.128307 -0.270837 -7.17785 0.00300737 0.128307 0.00300737 0.0856288 GPRESSAVG: 887000 0.24908 -0.270837 0.128307 -0.270837 -7.17785 0.00300737 0.128307 0.00300737 0.0856288 ENERGY: 887000 2416.9799 716.3908 0.0000 0.0000 -57697.1779 -34104.7238 0.0000 0.0000 1682.9030 -86985.6280 309.1914 -86976.4151 -86983.8614 309.9582 -1.9514 -1.9514 55000000.0000 -2.2810 -2.2810 PRESSURE: 888000 0.955769 -0.124732 -0.34602 -0.124732 -8.20287 0.379688 -0.34602 0.379688 2.0156 GPRESSURE: 888000 0.955769 -0.124732 -0.34602 -0.124732 -8.20287 0.379688 -0.34602 0.379688 2.0156 PRESSAVG: 888000 0.476865 -0.0866882 -0.272116 -0.0866882 -7.42802 -0.0719009 -0.272116 -0.0719009 0.408258 GPRESSAVG: 888000 0.476865 -0.0866882 -0.272116 -0.0866882 -7.42802 -0.0719009 -0.272116 -0.0719009 0.408258 ENERGY: 888000 2482.7617 715.0097 0.0000 0.0000 -57745.8231 -34093.7074 0.0000 0.0000 1668.3575 -86973.4016 306.5191 -86965.8770 -86967.5479 309.8440 -1.7438 -1.7438 55000000.0000 -2.1810 -2.1810 PRESSURE: 889000 1.44067 0.549897 -0.327685 0.549897 -7.76384 -0.281373 -0.327685 -0.281373 -0.31505 GPRESSURE: 889000 1.44067 0.549897 -0.327685 0.549897 -7.76384 -0.281373 -0.327685 -0.281373 -0.31505 PRESSAVG: 889000 -0.179261 -0.355128 0.0293047 -0.355128 -7.64269 0.258495 0.0293047 0.258495 -0.0976351 GPRESSAVG: 889000 -0.179261 -0.355128 0.0293047 -0.355128 -7.64269 0.258495 0.0293047 0.258495 -0.0976351 ENERGY: 889000 2404.9042 733.9112 0.0000 0.0000 -57769.5330 -34040.0417 0.0000 0.0000 1714.8562 -86955.9031 315.0620 -86943.9957 -86962.8599 310.1089 -2.2127 -2.2127 55000000.0000 -2.6399 -2.6399 PRESSURE: 890000 -0.726297 -0.559149 0.0638338 -0.559149 -7.43584 0.13756 0.0638338 0.13756 -0.60291 GPRESSURE: 890000 -0.726297 -0.559149 0.0638338 -0.559149 -7.43584 0.13756 0.0638338 0.13756 -0.60291 PRESSAVG: 890000 0.0509357 -0.402887 -0.295856 -0.402887 -7.57577 0.21262 -0.295856 0.21262 -0.0332709 GPRESSAVG: 890000 0.0509357 -0.402887 -0.295856 -0.402887 -7.57577 0.21262 -0.295856 0.21262 -0.0332709 TIMING: 890000 CPU: 10566.1, 0.0120495/step Wall: 10682.1, 0.0121836/step, 166.207 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 890000 2512.5931 703.5900 0.0000 0.0000 -57814.1644 -34077.9324 0.0000 0.0000 1665.0227 -87010.8910 305.9064 -86997.1843 -87022.5745 310.2343 -2.9217 -2.9217 55000000.0000 -2.5194 -2.5194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 890000 WRITING COORDINATES TO DCD FILE AT STEP 890000 WRITING COORDINATES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 890000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 891000 0.464626 -0.14976 0.00928423 -0.14976 -5.42594 0.0206721 0.00928423 0.0206721 -0.0720797 GPRESSURE: 891000 0.464626 -0.14976 0.00928423 -0.14976 -5.42594 0.0206721 0.00928423 0.0206721 -0.0720797 PRESSAVG: 891000 -0.482463 -0.235604 -0.1758 -0.235604 -7.32178 -0.0279975 -0.1758 -0.0279975 -0.18027 GPRESSAVG: 891000 -0.482463 -0.235604 -0.1758 -0.235604 -7.32178 -0.0279975 -0.1758 -0.0279975 -0.18027 ENERGY: 891000 2446.0748 715.1743 0.0000 0.0000 -57813.0228 -34080.2651 0.0000 0.0000 1655.5108 -87076.5281 304.1588 -87070.9874 -87062.9368 309.3784 -1.6778 -1.6778 55000000.0000 -2.6615 -2.6615 PRESSURE: 892000 -1.25671 -1.53501 0.573668 -1.53501 -7.51161 0.233489 0.573668 0.233489 -0.196552 GPRESSURE: 892000 -1.25671 -1.53501 0.573668 -1.53501 -7.51161 0.233489 0.573668 0.233489 -0.196552 PRESSAVG: 892000 -0.220997 -0.584086 0.259586 -0.584086 -6.81814 -0.205047 0.259586 -0.205047 0.150121 GPRESSAVG: 892000 -0.220997 -0.584086 0.259586 -0.584086 -6.81814 -0.205047 0.259586 -0.205047 0.150121 ENERGY: 892000 2479.9076 751.1599 0.0000 0.0000 -57687.7903 -34206.1105 0.0000 0.0000 1647.5168 -87015.3164 302.6901 -87005.2311 -87014.9248 309.8342 -2.9883 -2.9883 55000000.0000 -2.2963 -2.2963 PRESSURE: 893000 0.931895 -0.519789 0.05579 -0.519789 -6.56885 -0.352442 0.05579 -0.352442 0.211386 GPRESSURE: 893000 0.931895 -0.519789 0.05579 -0.519789 -6.56885 -0.352442 0.05579 -0.352442 0.211386 PRESSAVG: 893000 0.0812948 -0.207022 0.183348 -0.207022 -6.9347 -0.0318771 0.183348 -0.0318771 0.0217705 GPRESSAVG: 893000 0.0812948 -0.207022 0.183348 -0.207022 -6.9347 -0.0318771 0.183348 -0.0318771 0.0217705 ENERGY: 893000 2533.7752 715.9385 0.0000 0.0000 -57782.9778 -34106.9385 0.0000 0.0000 1691.2546 -86948.9479 310.7258 -86940.1706 -86945.4392 309.7688 -1.8085 -1.8085 55000000.0000 -2.2772 -2.2772 PRESSURE: 894000 0.371854 -0.368933 0.762782 -0.368933 -7.53153 -0.370874 0.762782 -0.370874 0.524504 GPRESSURE: 894000 0.371854 -0.368933 0.762782 -0.368933 -7.53153 -0.370874 0.762782 -0.370874 0.524504 PRESSAVG: 894000 0.91297 -0.5249 0.105939 -0.5249 -7.09339 -0.252663 0.105939 -0.252663 0.0808316 GPRESSAVG: 894000 0.91297 -0.5249 0.105939 -0.5249 -7.09339 -0.252663 0.105939 -0.252663 0.0808316 ENERGY: 894000 2485.5689 734.5202 0.0000 0.0000 -57716.4440 -34154.7022 0.0000 0.0000 1683.4286 -86967.6286 309.2880 -86960.3908 -86960.0073 309.9658 -2.2117 -2.2117 55000000.0000 -2.0332 -2.0332 PRESSURE: 895000 -0.223671 0.29255 -0.0780165 0.29255 -6.76873 -0.631948 -0.0780165 -0.631948 -0.379957 GPRESSURE: 895000 -0.223671 0.29255 -0.0780165 0.29255 -6.76873 -0.631948 -0.0780165 -0.631948 -0.379957 PRESSAVG: 895000 1.12577 -0.046106 0.165797 -0.046106 -7.14806 0.210012 0.165797 0.210012 0.45818 GPRESSAVG: 895000 1.12577 -0.046106 0.165797 -0.046106 -7.14806 0.210012 0.165797 0.210012 0.45818 ENERGY: 895000 2517.9652 777.8582 0.0000 0.0000 -57866.4699 -34112.0189 0.0000 0.0000 1706.9400 -86975.7253 313.6076 -86971.4700 -86959.7827 309.9549 -2.4575 -2.4575 55000000.0000 -1.8547 -1.8547 PRESSURE: 896000 0.945558 -0.353388 0.369841 -0.353388 -7.64749 0.00163477 0.369841 0.00163477 0.775509 GPRESSURE: 896000 0.945558 -0.353388 0.369841 -0.353388 -7.64749 0.00163477 0.369841 0.00163477 0.775509 PRESSAVG: 896000 0.641171 -0.392895 0.252784 -0.392895 -7.29863 0.0239842 0.252784 0.0239842 0.461408 GPRESSAVG: 896000 0.641171 -0.392895 0.252784 -0.392895 -7.29863 0.0239842 0.252784 0.0239842 0.461408 ENERGY: 896000 2416.2303 728.5804 0.0000 0.0000 -57713.1976 -34104.6744 0.0000 0.0000 1676.9143 -86996.1470 308.0911 -86992.1492 -86977.6368 309.6172 -1.9755 -1.9755 55000000.0000 -2.0654 -2.0654 PRESSURE: 897000 1.46336 -0.414074 -0.428727 -0.414074 -6.24579 0.0251624 -0.428727 0.0251624 0.227027 GPRESSURE: 897000 1.46336 -0.414074 -0.428727 -0.414074 -6.24579 0.0251624 -0.428727 0.0251624 0.227027 PRESSAVG: 897000 0.448464 -0.419539 -0.0562075 -0.419539 -7.26295 0.0755632 -0.0562075 0.0755632 0.1261 GPRESSAVG: 897000 0.448464 -0.419539 -0.0562075 -0.419539 -7.26295 0.0755632 -0.0562075 0.0755632 0.1261 ENERGY: 897000 2489.3494 734.1523 0.0000 0.0000 -57871.1260 -34101.3377 0.0000 0.0000 1704.4591 -87044.5028 313.1518 -87039.0280 -87027.8672 309.5218 -1.5185 -1.5185 55000000.0000 -2.2295 -2.2295 PRESSURE: 898000 -1.08223 -0.698486 0.463061 -0.698486 -8.66333 0.60489 0.463061 0.60489 1.05653 GPRESSURE: 898000 -1.08223 -0.698486 0.463061 -0.698486 -8.66333 0.60489 0.463061 0.60489 1.05653 PRESSAVG: 898000 0.36453 -0.503842 -0.0444113 -0.503842 -7.21809 0.0715626 -0.0444113 0.0715626 0.336619 GPRESSAVG: 898000 0.36453 -0.503842 -0.0444113 -0.503842 -7.21809 0.0715626 -0.0444113 0.0715626 0.336619 ENERGY: 898000 2440.9544 746.1521 0.0000 0.0000 -57688.3739 -34186.3929 0.0000 0.0000 1676.1393 -87011.5210 307.9488 -87007.6213 -86992.3635 310.6067 -2.8963 -2.8963 55000000.0000 -2.1723 -2.1723 PRESSURE: 899000 0.995733 -0.698834 0.718493 -0.698834 -7.36967 1.47912 0.718493 1.47912 0.747411 GPRESSURE: 899000 0.995733 -0.698834 0.718493 -0.698834 -7.36967 1.47912 0.718493 1.47912 0.747411 PRESSAVG: 899000 0.250965 -0.619051 0.374546 -0.619051 -6.92935 0.0898935 0.374546 0.0898935 0.389026 GPRESSAVG: 899000 0.250965 -0.619051 0.374546 -0.619051 -6.92935 0.0898935 0.374546 0.0898935 0.389026 ENERGY: 899000 2378.4228 748.0983 0.0000 0.0000 -57744.7033 -34135.5636 0.0000 0.0000 1655.5669 -87098.1789 304.1691 -87091.0426 -87088.9493 309.4232 -1.8755 -1.8755 55000000.0000 -2.0965 -2.0965 PRESSURE: 900000 -0.196124 -0.873021 0.525413 -0.873021 -7.7694 -0.237507 0.525413 -0.237507 -1.41146 GPRESSURE: 900000 -0.196124 -0.873021 0.525413 -0.873021 -7.7694 -0.237507 0.525413 -0.237507 -1.41146 PRESSAVG: 900000 1.05406 -0.769966 0.232129 -0.769966 -6.55927 0.392065 0.232129 0.392065 -0.204646 GPRESSAVG: 900000 1.05406 -0.769966 0.232129 -0.769966 -6.55927 0.392065 0.232129 0.392065 -0.204646 TIMING: 900000 CPU: 10686.5, 0.0120414/step Wall: 10803.6, 0.0121532/step, 165.76 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 2456.3565 722.9214 0.0000 0.0000 -57704.3455 -34190.0339 0.0000 0.0000 1733.3792 -86981.7224 318.4652 -86983.2986 -86947.8520 309.8794 -3.1257 -3.1257 55000000.0000 -1.9033 -1.9033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 WRITING COORDINATES TO DCD FILE AT STEP 900000 WRITING COORDINATES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 901000 1.10945 -0.365368 1.03357 -0.365368 -8.31971 -0.302331 1.03357 -0.302331 0.392329 GPRESSURE: 901000 1.10945 -0.365368 1.03357 -0.365368 -8.31971 -0.302331 1.03357 -0.302331 0.392329 PRESSAVG: 901000 0.706184 -0.827578 0.442938 -0.827578 -7.36974 -0.201784 0.442938 -0.201784 -0.169099 GPRESSAVG: 901000 0.706184 -0.827578 0.442938 -0.827578 -7.36974 -0.201784 0.442938 -0.201784 -0.169099 ENERGY: 901000 2518.5835 723.4537 0.0000 0.0000 -57783.1773 -34160.5807 0.0000 0.0000 1662.4479 -87039.2729 305.4333 -87035.3863 -87021.1968 309.9360 -2.2726 -2.2726 55000000.0000 -2.2776 -2.2776 PRESSURE: 902000 1.24698 -0.0630967 -0.489501 -0.0630967 -6.77637 -0.0737084 -0.489501 -0.0737084 1.12276 GPRESSURE: 902000 1.24698 -0.0630967 -0.489501 -0.0630967 -6.77637 -0.0737084 -0.489501 -0.0737084 1.12276 PRESSAVG: 902000 0.864288 -0.762004 0.244869 -0.762004 -6.98488 -0.289513 0.244869 -0.289513 0.300429 GPRESSAVG: 902000 0.864288 -0.762004 0.244869 -0.762004 -6.98488 -0.289513 0.244869 -0.289513 0.300429 ENERGY: 902000 2498.7068 726.2390 0.0000 0.0000 -57694.8913 -34218.7603 0.0000 0.0000 1716.4491 -86972.2567 315.3547 -86963.1901 -86970.0345 309.3029 -1.4689 -1.4689 55000000.0000 -1.9401 -1.9401 PRESSURE: 903000 1.12645 0.429549 -0.0527243 0.429549 -7.657 0.157516 -0.0527243 0.157516 0.704919 GPRESSURE: 903000 1.12645 0.429549 -0.0527243 0.429549 -7.657 0.157516 -0.0527243 0.157516 0.704919 PRESSAVG: 903000 0.543045 -0.485082 0.367968 -0.485082 -7.09821 0.120908 0.367968 0.120908 0.298816 GPRESSAVG: 903000 0.543045 -0.485082 0.367968 -0.485082 -7.09821 0.120908 0.367968 0.120908 0.298816 ENERGY: 903000 2433.1323 705.7562 0.0000 0.0000 -57704.2108 -34140.1628 0.0000 0.0000 1679.7109 -87025.7742 308.6050 -87019.7669 -87012.0251 309.6310 -1.9419 -1.9419 55000000.0000 -2.0854 -2.0854 PRESSURE: 904000 0.851126 -0.395371 -0.304486 -0.395371 -7.76107 -0.48785 -0.304486 -0.48785 0.592571 GPRESSURE: 904000 0.851126 -0.395371 -0.304486 -0.395371 -7.76107 -0.48785 -0.304486 -0.48785 0.592571 PRESSAVG: 904000 0.621746 -0.207777 0.197123 -0.207777 -7.07721 0.0704478 0.197123 0.0704478 0.22639 GPRESSAVG: 904000 0.621746 -0.207777 0.197123 -0.207777 -7.07721 0.0704478 0.197123 0.0704478 0.22639 ENERGY: 904000 2414.4926 722.0851 0.0000 0.0000 -57698.4691 -34110.0117 0.0000 0.0000 1707.7149 -86964.1882 313.7500 -86958.4746 -86952.2934 309.3724 -2.1058 -2.1058 55000000.0000 -2.0764 -2.0764 PRESSURE: 905000 0.357045 0.190771 0.567715 0.190771 -7.15627 -0.522376 0.567715 -0.522376 0.528605 GPRESSURE: 905000 0.357045 0.190771 0.567715 0.190771 -7.15627 -0.522376 0.567715 -0.522376 0.528605 PRESSAVG: 905000 0.180658 -0.288844 0.0508574 -0.288844 -7.51445 -0.185818 0.0508574 -0.185818 0.288983 GPRESSAVG: 905000 0.180658 -0.288844 0.0508574 -0.288844 -7.51445 -0.185818 0.0508574 -0.185818 0.288983 ENERGY: 905000 2423.4806 721.1198 0.0000 0.0000 -57702.7570 -34117.1589 0.0000 0.0000 1653.1443 -87022.1712 303.7240 -87009.7429 -87028.7819 309.9958 -2.0902 -2.0902 55000000.0000 -2.3483 -2.3483 PRESSURE: 906000 0.271033 -0.142998 -0.24992 -0.142998 -6.93653 0.680645 -0.24992 0.680645 0.110889 GPRESSURE: 906000 0.271033 -0.142998 -0.24992 -0.142998 -6.93653 0.680645 -0.24992 0.680645 0.110889 PRESSAVG: 906000 0.618047 -0.287649 0.0793283 -0.287649 -7.5005 0.0765651 0.0793283 0.0765651 0.273151 GPRESSAVG: 906000 0.618047 -0.287649 0.0793283 -0.287649 -7.5005 0.0765651 0.0793283 0.0765651 0.273151 ENERGY: 906000 2394.0118 730.4346 0.0000 0.0000 -57729.2893 -34114.8619 0.0000 0.0000 1607.7008 -87112.0039 295.3749 -87111.0645 -87081.8153 309.9328 -2.1849 -2.1849 55000000.0000 -2.2031 -2.2031 PRESSURE: 907000 2.31043 -0.0719508 -0.208301 -0.0719508 -6.28845 -0.758581 -0.208301 -0.758581 2.26883 GPRESSURE: 907000 2.31043 -0.0719508 -0.208301 -0.0719508 -6.28845 -0.758581 -0.208301 -0.758581 2.26883 PRESSAVG: 907000 0.586081 0.0913058 -0.256504 0.0913058 -6.73208 0.350047 -0.256504 0.350047 0.0291999 GPRESSAVG: 907000 0.586081 0.0913058 -0.256504 0.0913058 -6.73208 0.350047 -0.256504 0.350047 0.0291999 ENERGY: 907000 2510.9231 731.8151 0.0000 0.0000 -57719.5624 -34208.6458 0.0000 0.0000 1624.1949 -87061.2751 298.4053 -87048.5180 -87067.3017 309.9561 -0.5697 -0.5697 55000000.0000 -2.0389 -2.0389 PRESSURE: 908000 -0.292266 -0.198163 -0.334952 -0.198163 -8.3151 0.464244 -0.334952 0.464244 -1.40113 GPRESSURE: 908000 -0.292266 -0.198163 -0.334952 -0.198163 -8.3151 0.464244 -0.334952 0.464244 -1.40113 PRESSAVG: 908000 0.958573 -0.0162107 -0.0832479 -0.0162107 -6.81663 0.10519 -0.0832479 0.10519 0.114479 GPRESSAVG: 908000 0.958573 -0.0162107 -0.0832479 -0.0162107 -6.81663 0.10519 -0.0832479 0.10519 0.114479 ENERGY: 908000 2528.3927 689.0673 0.0000 0.0000 -57688.5164 -34191.8002 0.0000 0.0000 1692.5353 -86970.3213 310.9611 -86961.1247 -86967.0328 310.5254 -3.3362 -3.3362 55000000.0000 -1.9145 -1.9145 PRESSURE: 909000 0.907692 0.72833 0.140929 0.72833 -7.06471 -0.0957022 0.140929 -0.0957022 1.10076 GPRESSURE: 909000 0.907692 0.72833 0.140929 0.72833 -7.06471 -0.0957022 0.140929 -0.0957022 1.10076 PRESSAVG: 909000 0.538541 0.0980877 -0.380009 0.0980877 -7.02622 -0.0781179 -0.380009 -0.0781179 0.175629 GPRESSAVG: 909000 0.538541 0.0980877 -0.380009 0.0980877 -7.02622 -0.0781179 -0.380009 -0.0781179 0.175629 ENERGY: 909000 2491.7982 696.4381 0.0000 0.0000 -57715.1978 -34131.5494 0.0000 0.0000 1730.9906 -86927.5203 318.0263 -86931.4656 -86889.9274 309.9652 -1.6854 -1.6854 55000000.0000 -2.1040 -2.1040 PRESSURE: 910000 0.705027 0.141552 -0.18427 0.141552 -8.97854 -0.125033 -0.18427 -0.125033 -1.34608 GPRESSURE: 910000 0.705027 0.141552 -0.18427 0.141552 -8.97854 -0.125033 -0.18427 -0.125033 -1.34608 PRESSAVG: 910000 0.807027 -0.0149387 -0.0946072 -0.0149387 -7.0733 -0.227264 -0.0946072 -0.227264 0.291535 GPRESSAVG: 910000 0.807027 -0.0149387 -0.0946072 -0.0149387 -7.0733 -0.227264 -0.0946072 -0.227264 0.291535 TIMING: 910000 CPU: 10806.9, 0.0120373/step Wall: 10925.5, 0.0121904/step, 166.233 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 910000 2496.9261 707.5748 0.0000 0.0000 -57712.3255 -34104.7976 0.0000 0.0000 1690.5707 -86922.0515 310.6002 -86915.5266 -86914.4318 309.9894 -3.2065 -3.2065 55000000.0000 -1.9916 -1.9916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 WRITING COORDINATES TO DCD FILE AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 911000 0.453517 -0.0507243 0.168726 -0.0507243 -8.74587 0.690603 0.168726 0.690603 -0.222085 GPRESSURE: 911000 0.453517 -0.0507243 0.168726 -0.0507243 -8.74587 0.690603 0.168726 0.690603 -0.222085 PRESSAVG: 911000 0.751357 0.242225 -0.239507 0.242225 -7.39418 -0.164977 -0.239507 -0.164977 0.0527655 GPRESSAVG: 911000 0.751357 0.242225 -0.239507 0.242225 -7.39418 -0.164977 -0.239507 -0.164977 0.0527655 ENERGY: 911000 2435.5704 699.0037 0.0000 0.0000 -57711.3492 -34095.5990 0.0000 0.0000 1691.1179 -86981.2563 310.7007 -86974.8973 -86972.7732 309.9751 -2.8381 -2.8381 55000000.0000 -2.1967 -2.1967 PRESSURE: 912000 -0.715892 -0.238272 -0.426493 -0.238272 -7.58459 -0.223356 -0.426493 -0.223356 -0.857408 GPRESSURE: 912000 -0.715892 -0.238272 -0.426493 -0.238272 -7.58459 -0.223356 -0.426493 -0.223356 -0.857408 PRESSAVG: 912000 0.720324 0.436161 -0.164161 0.436161 -7.62344 0.153239 -0.164161 0.153239 -0.295178 GPRESSAVG: 912000 0.720324 0.436161 -0.164161 0.436161 -7.62344 0.153239 -0.164161 0.153239 -0.295178 ENERGY: 912000 2477.5619 733.3625 0.0000 0.0000 -57812.7572 -34132.6195 0.0000 0.0000 1632.6738 -87101.7784 299.9631 -87091.6365 -87099.8378 310.1302 -3.0526 -3.0526 55000000.0000 -2.3994 -2.3994 PRESSURE: 913000 1.20899 1.45194 -0.313261 1.45194 -7.44457 -0.161192 -0.313261 -0.161192 0.625124 GPRESSURE: 913000 1.20899 1.45194 -0.313261 1.45194 -7.44457 -0.161192 -0.313261 -0.161192 0.625124 PRESSAVG: 913000 0.871662 0.595528 -0.0998309 0.595528 -7.40866 0.233209 -0.0998309 0.233209 -0.110492 GPRESSAVG: 913000 0.871662 0.595528 -0.0998309 0.595528 -7.40866 0.233209 -0.0998309 0.233209 -0.110492 ENERGY: 913000 2423.6609 726.1029 0.0000 0.0000 -57798.7382 -34020.0578 0.0000 0.0000 1703.8529 -86965.1793 313.0405 -86963.6825 -86939.1929 310.1719 -1.8702 -1.8702 55000000.0000 -2.2158 -2.2158 PRESSURE: 914000 -0.627549 0.5536 -0.777079 0.5536 -7.82027 0.312747 -0.777079 0.312747 0.0144377 GPRESSURE: 914000 -0.627549 0.5536 -0.777079 0.5536 -7.82027 0.312747 -0.777079 0.312747 0.0144377 PRESSAVG: 914000 0.392796 0.560607 -0.14112 0.560607 -7.55115 0.103933 -0.14112 0.103933 -0.152005 GPRESSAVG: 914000 0.392796 0.560607 -0.14112 0.560607 -7.55115 0.103933 -0.14112 0.103933 -0.152005 ENERGY: 914000 2452.7019 702.2805 0.0000 0.0000 -57802.4508 -34058.4673 0.0000 0.0000 1706.7748 -86999.1609 313.5773 -86991.5594 -86991.9230 310.7278 -2.8111 -2.8111 55000000.0000 -2.4368 -2.4368 PRESSURE: 915000 0.643872 0.420954 -0.566476 0.420954 -7.92161 -0.942606 -0.566476 -0.942606 -0.325884 GPRESSURE: 915000 0.643872 0.420954 -0.566476 0.420954 -7.92161 -0.942606 -0.566476 -0.942606 -0.325884 PRESSAVG: 915000 0.258084 0.819999 -0.75394 0.819999 -7.35873 -0.126635 -0.75394 -0.126635 0.0636362 GPRESSAVG: 915000 0.258084 0.819999 -0.75394 0.819999 -7.35873 -0.126635 -0.75394 -0.126635 0.0636362 ENERGY: 915000 2322.3406 699.9831 0.0000 0.0000 -57636.2639 -34045.3540 0.0000 0.0000 1683.9723 -86975.3218 309.3879 -86968.3208 -86966.5394 309.9083 -2.5345 -2.5345 55000000.0000 -2.3457 -2.3457 PRESSURE: 916000 -0.120938 1.16019 -1.59406 1.16019 -8.40519 -0.31707 -1.59406 -0.31707 -1.19488 GPRESSURE: 916000 -0.120938 1.16019 -1.59406 1.16019 -8.40519 -0.31707 -1.59406 -0.31707 -1.19488 PRESSAVG: 916000 -0.0373103 0.665771 -0.220936 0.665771 -7.5462 -0.00843709 -0.220936 -0.00843709 -0.366564 GPRESSAVG: 916000 -0.0373103 0.665771 -0.220936 0.665771 -7.5462 -0.00843709 -0.220936 -0.00843709 -0.366564 ENERGY: 916000 2457.9567 699.9577 0.0000 0.0000 -57689.6880 -34121.9980 0.0000 0.0000 1695.5442 -86958.2274 311.5139 -86949.0363 -86956.1671 309.6348 -3.2403 -3.2403 55000000.0000 -2.6500 -2.6500 PRESSURE: 917000 -0.853862 0.988713 0.092127 0.988713 -8.67132 -0.509173 0.092127 -0.509173 -0.654591 GPRESSURE: 917000 -0.853862 0.988713 0.092127 0.988713 -8.67132 -0.509173 0.092127 -0.509173 -0.654591 PRESSAVG: 917000 -0.261233 0.654609 -0.730712 0.654609 -7.65678 -0.131015 -0.730712 -0.131015 0.294777 GPRESSAVG: 917000 -0.261233 0.654609 -0.730712 0.654609 -7.65678 -0.131015 -0.730712 -0.131015 0.294777 ENERGY: 917000 2444.0316 724.9899 0.0000 0.0000 -57709.3592 -34155.8370 0.0000 0.0000 1717.4477 -86978.7270 315.5381 -86964.9120 -86991.8395 310.9807 -3.3933 -3.3933 55000000.0000 -2.5411 -2.5411 PRESSURE: 918000 -0.118383 0.353638 0.0566416 0.353638 -8.61447 -1.03043 0.0566416 -1.03043 -0.607151 GPRESSURE: 918000 -0.118383 0.353638 0.0566416 0.353638 -8.61447 -1.03043 0.0566416 -1.03043 -0.607151 PRESSAVG: 918000 -0.553668 0.316186 -0.250763 0.316186 -7.89285 -0.0718449 -0.250763 -0.0718449 -0.235036 GPRESSAVG: 918000 -0.553668 0.316186 -0.250763 0.316186 -7.89285 -0.0718449 -0.250763 -0.0718449 -0.235036 ENERGY: 918000 2445.5881 727.1241 0.0000 0.0000 -57654.5426 -34131.0939 0.0000 0.0000 1681.3527 -86931.5716 308.9066 -86921.7140 -86932.7179 309.5256 -3.1133 -3.1133 55000000.0000 -2.8939 -2.8939 PRESSURE: 919000 -1.86288 0.304977 -0.138693 0.304977 -9.3494 0.499179 -0.138693 0.499179 -0.558911 GPRESSURE: 919000 -1.86288 0.304977 -0.138693 0.304977 -9.3494 0.499179 -0.138693 0.499179 -0.558911 PRESSAVG: 919000 -0.596765 0.101883 0.198172 0.101883 -8.24875 -0.0314725 0.198172 -0.0314725 -0.135417 GPRESSAVG: 919000 -0.596765 0.101883 0.198172 0.101883 -8.24875 -0.0314725 0.198172 -0.0314725 -0.135417 ENERGY: 919000 2438.4734 748.0157 0.0000 0.0000 -57748.9864 -34092.4321 0.0000 0.0000 1687.3320 -86967.5973 310.0051 -86962.3669 -86953.2527 309.0682 -3.9237 -3.9237 55000000.0000 -2.9936 -2.9936 PRESSURE: 920000 -0.0075785 0.488227 0.314799 0.488227 -7.90081 -0.555677 0.314799 -0.555677 -0.0750415 GPRESSURE: 920000 -0.0075785 0.488227 0.314799 0.488227 -7.90081 -0.555677 0.314799 -0.555677 -0.0750415 PRESSAVG: 920000 -0.461839 0.162815 0.110779 0.162815 -8.00222 0.0239628 0.110779 0.0239628 -0.25018 GPRESSAVG: 920000 -0.461839 0.162815 0.110779 0.162815 -8.00222 0.0239628 0.110779 0.0239628 -0.25018 TIMING: 920000 CPU: 10926.9, 0.0119992/step Wall: 11046.4, 0.0120938/step, 164.882 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 920000 2463.6608 742.4374 0.0000 0.0000 -57768.1335 -34113.4153 0.0000 0.0000 1701.3305 -86974.1201 312.5770 -86970.8516 -86954.0153 310.7647 -2.6611 -2.6611 55000000.0000 -2.9047 -2.9047 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 920000 WRITING COORDINATES TO DCD FILE AT STEP 920000 WRITING COORDINATES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 920000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 921000 0.546363 -0.525113 0.500827 -0.525113 -7.90591 -0.406383 0.500827 -0.406383 1.10041 GPRESSURE: 921000 0.546363 -0.525113 0.500827 -0.525113 -7.90591 -0.406383 0.500827 -0.406383 1.10041 PRESSAVG: 921000 0.126878 -0.0992206 0.130033 -0.0992206 -7.7877 0.185746 0.130033 0.185746 0.0120964 GPRESSAVG: 921000 0.126878 -0.0992206 0.130033 -0.0992206 -7.7877 0.185746 0.130033 0.185746 0.0120964 ENERGY: 921000 2459.5297 709.5608 0.0000 0.0000 -57703.4020 -34153.9708 0.0000 0.0000 1705.7687 -86982.5137 313.3924 -86966.1529 -87002.1025 309.9956 -2.0864 -2.0864 55000000.0000 -2.5496 -2.5496 PRESSURE: 922000 1.56475 0.486256 0.526078 0.486256 -6.71628 -0.0501154 0.526078 -0.0501154 1.39792 GPRESSURE: 922000 1.56475 0.486256 0.526078 0.486256 -6.71628 -0.0501154 0.526078 -0.0501154 1.39792 PRESSAVG: 922000 0.361712 0.084095 0.0475611 0.084095 -7.21002 -0.0671103 0.0475611 -0.0671103 0.139043 GPRESSAVG: 922000 0.361712 0.084095 0.0475611 0.084095 -7.21002 -0.0671103 0.0475611 -0.0671103 0.139043 ENERGY: 922000 2521.4227 749.1336 0.0000 0.0000 -57837.7626 -34167.1427 0.0000 0.0000 1643.7464 -87090.6025 301.9974 -87079.3852 -87090.8449 310.5393 -1.2512 -1.2512 55000000.0000 -2.2364 -2.2364 PRESSURE: 923000 -0.0190129 -0.0839724 -0.149364 -0.0839724 -7.0319 -0.293904 -0.149364 -0.293904 1.03952 GPRESSURE: 923000 -0.0190129 -0.0839724 -0.149364 -0.0839724 -7.0319 -0.293904 -0.149364 -0.293904 1.03952 PRESSAVG: 923000 0.91517 -0.114201 0.0587832 -0.114201 -7.32673 0.204583 0.0587832 0.204583 0.258536 GPRESSAVG: 923000 0.91517 -0.114201 0.0587832 -0.114201 -7.32673 0.204583 0.0587832 0.204583 0.258536 ENERGY: 923000 2476.6019 713.0906 0.0000 0.0000 -57756.5887 -34129.2526 0.0000 0.0000 1673.3668 -87022.7820 307.4394 -87011.2172 -87026.0829 310.0263 -2.0038 -2.0038 55000000.0000 -2.0510 -2.0510 PRESSURE: 924000 -0.0227176 0.22947 -0.450864 0.22947 -7.87917 0.202278 -0.450864 0.202278 0.0756275 GPRESSURE: 924000 -0.0227176 0.22947 -0.450864 0.22947 -7.87917 0.202278 -0.450864 0.202278 0.0756275 PRESSAVG: 924000 0.297572 -0.124901 0.0822997 -0.124901 -7.5316 0.307062 0.0822997 0.307062 0.193216 GPRESSAVG: 924000 0.297572 -0.124901 0.0822997 -0.124901 -7.5316 0.307062 0.0822997 0.307062 0.193216 ENERGY: 924000 2531.4762 685.9073 0.0000 0.0000 -57737.4691 -34134.3728 0.0000 0.0000 1682.3621 -86972.0963 309.0920 -86969.3545 -86951.8535 309.1118 -2.6088 -2.6088 55000000.0000 -2.3469 -2.3469 PRESSURE: 925000 0.364107 0.404888 -0.132376 0.404888 -8.09646 0.151657 -0.132376 0.151657 0.928821 GPRESSURE: 925000 0.364107 0.404888 -0.132376 0.404888 -8.09646 0.151657 -0.132376 0.151657 0.928821 PRESSAVG: 925000 0.0594625 -0.0326956 -0.188293 -0.0326956 -7.44646 -0.0557314 -0.188293 -0.0557314 0.144455 GPRESSAVG: 925000 0.0594625 -0.0326956 -0.188293 -0.0326956 -7.44646 -0.0557314 -0.188293 -0.0557314 0.144455 ENERGY: 925000 2453.8149 698.0644 0.0000 0.0000 -57788.1266 -34065.6696 0.0000 0.0000 1669.4114 -87032.5055 306.7127 -87016.4790 -87049.3775 309.8397 -2.2678 -2.2678 55000000.0000 -2.4142 -2.4142 PRESSURE: 926000 -0.933819 -0.765279 0.574342 -0.765279 -9.42083 0.0225535 0.574342 0.0225535 0.927307 GPRESSURE: 926000 -0.933819 -0.765279 0.574342 -0.765279 -9.42083 0.0225535 0.574342 0.0225535 0.927307 PRESSAVG: 926000 0.170663 -0.451821 0.114825 -0.451821 -7.78956 0.22664 0.114825 0.22664 0.0981964 GPRESSAVG: 926000 0.170663 -0.451821 0.114825 -0.451821 -7.78956 0.22664 0.114825 0.22664 0.0981964 ENERGY: 926000 2493.1597 713.1314 0.0000 0.0000 -57738.7033 -34182.7789 0.0000 0.0000 1703.3654 -87011.8256 312.9509 -87007.8165 -86993.4917 309.3318 -3.1424 -3.1424 55000000.0000 -2.5069 -2.5069 PRESSURE: 927000 0.239433 -0.0646302 -0.166291 -0.0646302 -7.53608 0.648135 -0.166291 0.648135 -0.991076 GPRESSURE: 927000 0.239433 -0.0646302 -0.166291 -0.0646302 -7.53608 0.648135 -0.166291 0.648135 -0.991076 PRESSAVG: 927000 -0.850867 -0.395261 0.443159 -0.395261 -7.91932 0.13009 0.443159 0.13009 -0.401894 GPRESSAVG: 927000 -0.850867 -0.395261 0.443159 -0.395261 -7.91932 0.13009 0.443159 0.13009 -0.401894 ENERGY: 927000 2467.6025 725.5054 0.0000 0.0000 -57814.8493 -34023.8268 0.0000 0.0000 1699.7183 -86945.8499 312.2808 -86935.5285 -86946.9635 309.3074 -2.7626 -2.7626 55000000.0000 -3.0574 -3.0574 PRESSURE: 928000 -0.253201 0.0738873 -0.340481 0.0738873 -8.41217 -0.10642 -0.340481 -0.10642 1.17573 GPRESSURE: 928000 -0.253201 0.0738873 -0.340481 0.0738873 -8.41217 -0.10642 -0.340481 -0.10642 1.17573 PRESSAVG: 928000 -0.402127 -0.324903 0.179224 -0.324903 -7.39893 0.157999 0.179224 0.157999 -0.0355396 GPRESSAVG: 928000 -0.402127 -0.324903 0.179224 -0.324903 -7.39893 0.157999 0.179224 0.157999 -0.0355396 ENERGY: 928000 2400.4518 740.4124 0.0000 0.0000 -57736.8392 -34128.3928 0.0000 0.0000 1663.6507 -87060.7170 305.6543 -87054.1917 -87052.4994 310.0224 -2.4965 -2.4965 55000000.0000 -2.6122 -2.6122 PRESSURE: 929000 -1.10672 0.775045 -0.402996 0.775045 -7.47806 -0.528939 -0.402996 -0.528939 -0.912182 GPRESSURE: 929000 -1.10672 0.775045 -0.402996 0.775045 -7.47806 -0.528939 -0.402996 -0.528939 -0.912182 PRESSAVG: 929000 0.317846 -0.0664932 -0.157293 -0.0664932 -7.96301 -0.134119 -0.157293 -0.134119 0.124571 GPRESSAVG: 929000 0.317846 -0.0664932 -0.157293 -0.0664932 -7.96301 -0.134119 -0.157293 -0.134119 0.124571 ENERGY: 929000 2468.7807 720.7621 0.0000 0.0000 -57846.3719 -34107.6068 0.0000 0.0000 1672.8570 -87091.5789 307.3457 -87086.2677 -87075.2652 310.7531 -3.1657 -3.1657 55000000.0000 -2.5069 -2.5069 PRESSURE: 930000 1.27266 -0.100437 -0.111672 -0.100437 -5.84355 -0.11313 -0.111672 -0.11313 1.74567 GPRESSURE: 930000 1.27266 -0.100437 -0.111672 -0.100437 -5.84355 -0.11313 -0.111672 -0.11313 1.74567 PRESSAVG: 930000 -0.0879606 -0.203451 0.310399 -0.203451 -7.65687 0.39229 0.310399 0.39229 0.003527 GPRESSAVG: 930000 -0.0879606 -0.203451 0.310399 -0.203451 -7.65687 0.39229 0.310399 0.39229 0.003527 TIMING: 930000 CPU: 11047, 0.0120087/step Wall: 11167.9, 0.0121436/step, 165.528 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 930000 2522.3776 698.8966 0.0000 0.0000 -57850.3161 -34023.0262 0.0000 0.0000 1697.5997 -86954.4684 311.8916 -86946.5659 -86948.3663 309.6656 -0.9417 -0.9417 55000000.0000 -2.5804 -2.5804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 930000 WRITING COORDINATES TO DCD FILE AT STEP 930000 WRITING COORDINATES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 931000 -0.101684 -0.144194 1.13421 -0.144194 -7.95362 0.495681 1.13421 0.495681 0.582835 GPRESSURE: 931000 -0.101684 -0.144194 1.13421 -0.144194 -7.95362 0.495681 1.13421 0.495681 0.582835 PRESSAVG: 931000 -0.0101493 -0.291443 0.424849 -0.291443 -7.66029 0.137627 0.424849 0.137627 0.218805 GPRESSAVG: 931000 -0.0101493 -0.291443 0.424849 -0.291443 -7.66029 0.137627 0.424849 0.137627 0.218805 ENERGY: 931000 2481.9686 714.8258 0.0000 0.0000 -57797.1048 -34074.4342 0.0000 0.0000 1710.4843 -86964.2602 314.2588 -86956.3600 -86959.4933 309.9046 -2.4908 -2.4908 55000000.0000 -2.4839 -2.4839 PRESSURE: 932000 -0.41231 -0.616532 -0.876976 -0.616532 -7.14721 0.172386 -0.876976 0.172386 0.67449 GPRESSURE: 932000 -0.41231 -0.616532 -0.876976 -0.616532 -7.14721 0.172386 -0.876976 0.172386 0.67449 PRESSAVG: 932000 -0.0522042 -0.335972 -0.230666 -0.335972 -7.27772 -0.112839 -0.230666 -0.112839 0.351048 GPRESSAVG: 932000 -0.0522042 -0.335972 -0.230666 -0.335972 -7.27772 -0.112839 -0.230666 -0.112839 0.351048 ENERGY: 932000 2522.2012 713.7353 0.0000 0.0000 -57865.4945 -34091.2005 0.0000 0.0000 1664.8076 -87055.9508 305.8669 -87045.8767 -87054.9851 310.3069 -2.2950 -2.2950 55000000.0000 -2.3263 -2.3263 PRESSURE: 933000 0.171582 -0.650514 -0.158059 -0.650514 -8.91078 -0.0261998 -0.158059 -0.0261998 -0.238106 GPRESSURE: 933000 0.171582 -0.650514 -0.158059 -0.650514 -8.91078 -0.0261998 -0.158059 -0.0261998 -0.238106 PRESSAVG: 933000 -0.509513 -0.452754 0.00612157 -0.452754 -7.96483 -0.0942277 0.00612157 -0.0942277 -0.256122 GPRESSAVG: 933000 -0.509513 -0.452754 0.00612157 -0.452754 -7.96483 -0.0942277 0.00612157 -0.0942277 -0.256122 ENERGY: 933000 2397.1480 712.5960 0.0000 0.0000 -57633.2513 -34149.3698 0.0000 0.0000 1682.9907 -86989.8865 309.2075 -86974.0179 -87007.3180 311.1008 -2.9924 -2.9924 55000000.0000 -2.9102 -2.9102 PRESSURE: 934000 -0.379455 -0.614532 -0.793145 -0.614532 -7.70346 -0.323019 -0.793145 -0.323019 -0.151335 GPRESSURE: 934000 -0.379455 -0.614532 -0.793145 -0.614532 -7.70346 -0.323019 -0.793145 -0.323019 -0.151335 PRESSAVG: 934000 -0.481958 -0.633425 -0.196535 -0.633425 -8.29457 0.0193423 -0.196535 0.0193423 -0.335697 GPRESSAVG: 934000 -0.481958 -0.633425 -0.196535 -0.633425 -8.29457 0.0193423 -0.196535 0.0193423 -0.335697 ENERGY: 934000 2437.0448 690.8083 0.0000 0.0000 -57813.2634 -34030.6364 0.0000 0.0000 1682.1860 -87033.8607 309.0597 -87024.8710 -87030.6832 309.4466 -2.7447 -2.7447 55000000.0000 -3.0374 -3.0374 PRESSURE: 935000 -1.15331 -1.18148 0.931228 -1.18148 -8.47419 -0.582929 0.931228 -0.582929 0.128596 GPRESSURE: 935000 -1.15331 -1.18148 0.931228 -1.18148 -8.47419 -0.582929 0.931228 -0.582929 0.128596 PRESSAVG: 935000 -0.27675 -0.65253 0.112155 -0.65253 -8.12502 -0.123197 0.112155 -0.123197 0.054054 GPRESSAVG: 935000 -0.27675 -0.65253 0.112155 -0.65253 -8.12502 -0.123197 0.112155 -0.123197 0.054054 ENERGY: 935000 2428.6889 715.3007 0.0000 0.0000 -57666.2682 -34192.0055 0.0000 0.0000 1700.4888 -87013.7954 312.4224 -87008.2314 -87002.3998 309.7367 -3.1663 -3.1663 55000000.0000 -2.7826 -2.7826 PRESSURE: 936000 0.425488 -0.295152 0.0549395 -0.295152 -7.75199 0.718503 0.0549395 0.718503 -0.295528 GPRESSURE: 936000 0.425488 -0.295152 0.0549395 -0.295152 -7.75199 0.718503 0.0549395 0.718503 -0.295528 PRESSAVG: 936000 -0.938616 -0.270623 0.0883583 -0.270623 -7.87875 0.108675 0.0883583 0.108675 -0.250434 GPRESSAVG: 936000 -0.938616 -0.270623 0.0883583 -0.270623 -7.87875 0.108675 0.0883583 0.108675 -0.250434 ENERGY: 936000 2489.3582 698.0459 0.0000 0.0000 -57813.7541 -34104.1772 0.0000 0.0000 1649.2826 -87081.2447 303.0145 -87070.0813 -87083.9705 310.0924 -2.5407 -2.5407 55000000.0000 -3.0226 -3.0226 PRESSURE: 937000 -0.0187557 -0.446535 0.456808 -0.446535 -7.41479 0.0214994 0.456808 0.0214994 0.752431 GPRESSURE: 937000 -0.0187557 -0.446535 0.456808 -0.446535 -7.41479 0.0214994 0.456808 0.0214994 0.752431 PRESSAVG: 937000 -0.556666 -0.0177565 -0.0235866 -0.0177565 -7.75332 0.105882 -0.0235866 0.105882 0.109197 GPRESSAVG: 937000 -0.556666 -0.0177565 -0.0235866 -0.0177565 -7.75332 0.105882 -0.0235866 0.105882 0.109197 ENERGY: 937000 2442.2574 689.8244 0.0000 0.0000 -57683.4927 -34089.3853 0.0000 0.0000 1633.1930 -87007.6031 300.0585 -86995.9193 -87012.4189 310.0582 -2.2270 -2.2270 55000000.0000 -2.7336 -2.7336 PRESSURE: 938000 -0.471638 0.225535 0.411483 0.225535 -7.98881 0.714969 0.411483 0.714969 -0.782528 GPRESSURE: 938000 -0.471638 0.225535 0.411483 0.225535 -7.98881 0.714969 0.411483 0.714969 -0.782528 PRESSAVG: 938000 -0.767087 0.000694255 0.00812422 0.000694255 -8.31643 0.23162 0.00812422 0.23162 -0.176875 GPRESSAVG: 938000 -0.767087 0.000694255 0.00812422 0.000694255 -8.31643 0.23162 0.00812422 0.23162 -0.176875 ENERGY: 938000 2439.1915 712.6506 0.0000 0.0000 -57743.9961 -34071.9412 0.0000 0.0000 1661.8931 -87002.2021 305.3314 -86998.3136 -86984.5731 310.1687 -3.0810 -3.0810 55000000.0000 -3.0868 -3.0868 PRESSURE: 939000 0.434407 -0.0685941 -0.601013 -0.0685941 -7.25216 -0.529354 -0.601013 -0.529354 0.437277 GPRESSURE: 939000 0.434407 -0.0685941 -0.601013 -0.0685941 -7.25216 -0.529354 -0.601013 -0.529354 0.437277 PRESSAVG: 939000 0.13109 -0.135035 -0.0849808 -0.135035 -7.96908 0.209108 -0.0849808 0.209108 0.172657 GPRESSAVG: 939000 0.13109 -0.135035 -0.0849808 -0.135035 -7.96908 0.209108 -0.0849808 0.209108 0.172657 ENERGY: 939000 2509.5707 697.5439 0.0000 0.0000 -57716.3593 -34093.4117 0.0000 0.0000 1597.9987 -87004.6578 293.5924 -86989.5430 -87018.7037 309.6270 -2.1268 -2.1268 55000000.0000 -2.5551 -2.5551 PRESSURE: 940000 1.15001 -0.171601 0.95881 -0.171601 -8.10688 0.0653014 0.95881 0.0653014 -0.52226 GPRESSURE: 940000 1.15001 -0.171601 0.95881 -0.171601 -8.10688 0.0653014 0.95881 0.0653014 -0.52226 PRESSAVG: 940000 -0.0676214 -0.446671 -0.157181 -0.446671 -7.79219 -0.00959987 -0.157181 -0.00959987 0.069426 GPRESSAVG: 940000 -0.0676214 -0.446671 -0.157181 -0.446671 -7.79219 -0.00959987 -0.157181 -0.00959987 0.069426 TIMING: 940000 CPU: 11166.8, 0.0119778/step Wall: 11288.6, 0.0120693/step, 164.48 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 940000 2439.1090 705.0909 0.0000 0.0000 -57663.4194 -34129.0060 0.0000 0.0000 1701.5374 -86946.6880 312.6150 -86938.3162 -86944.4416 310.0377 -2.4930 -2.4930 55000000.0000 -2.5968 -2.5968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 WRITING COORDINATES TO DCD FILE AT STEP 940000 WRITING COORDINATES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 940000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 941000 1.03857 -0.247008 -0.227522 -0.247008 -8.72291 0.146327 -0.227522 0.146327 -1.09821 GPRESSURE: 941000 1.03857 -0.247008 -0.227522 -0.247008 -8.72291 0.146327 -0.227522 0.146327 -1.09821 PRESSAVG: 941000 -0.0161654 -0.295685 0.119117 -0.295685 -7.71044 -0.286381 0.119117 -0.286381 0.192526 GPRESSAVG: 941000 -0.0161654 -0.295685 0.119117 -0.295685 -7.71044 -0.286381 0.119117 -0.286381 0.192526 ENERGY: 941000 2434.3808 723.4601 0.0000 0.0000 -57722.5734 -34128.8935 0.0000 0.0000 1650.8722 -87042.7537 303.3066 -87027.8817 -87056.8382 309.7366 -2.9275 -2.9275 55000000.0000 -2.5114 -2.5114 PRESSURE: 942000 -1.83336 -1.41947 0.00617919 -1.41947 -8.05419 0.355978 0.00617919 0.355978 0.421118 GPRESSURE: 942000 -1.83336 -1.41947 0.00617919 -1.41947 -8.05419 0.355978 0.00617919 0.355978 0.421118 PRESSAVG: 942000 -0.592142 -0.284412 -0.0705224 -0.284412 -7.86254 0.17012 -0.0705224 0.17012 -0.433599 GPRESSAVG: 942000 -0.592142 -0.284412 -0.0705224 -0.284412 -7.86254 0.17012 -0.0705224 0.17012 -0.433599 ENERGY: 942000 2381.8740 741.5751 0.0000 0.0000 -57744.6363 -34071.4754 0.0000 0.0000 1673.6860 -87018.9766 307.4980 -87007.6762 -87022.7142 309.8330 -3.1555 -3.1555 55000000.0000 -2.9628 -2.9628 PRESSURE: 943000 -0.882145 -0.448202 -0.772389 -0.448202 -7.48728 0.165518 -0.772389 0.165518 -0.206427 GPRESSURE: 943000 -0.882145 -0.448202 -0.772389 -0.448202 -7.48728 0.165518 -0.772389 0.165518 -0.206427 PRESSAVG: 943000 -0.889533 -0.611498 -0.0217129 -0.611498 -7.46785 0.0327853 -0.0217129 0.0327853 -0.149373 GPRESSAVG: 943000 -0.889533 -0.611498 -0.0217129 -0.611498 -7.46785 0.0327853 -0.0217129 0.0327853 -0.149373 ENERGY: 943000 2409.5954 713.0500 0.0000 0.0000 -57842.5538 -33958.6586 0.0000 0.0000 1689.3921 -86989.1749 310.3836 -86984.1488 -86975.2710 309.8026 -2.8586 -2.8586 55000000.0000 -2.8356 -2.8356 PRESSURE: 944000 -0.44877 -0.236672 0.289721 -0.236672 -7.65891 -0.126863 0.289721 -0.126863 0.667563 GPRESSURE: 944000 -0.44877 -0.236672 0.289721 -0.236672 -7.65891 -0.126863 0.289721 -0.126863 0.667563 PRESSAVG: 944000 -1.48567 -1.14867 -0.147242 -1.14867 -8.25144 -0.354514 -0.147242 -0.354514 -0.200231 GPRESSAVG: 944000 -1.48567 -1.14867 -0.147242 -1.14867 -8.25144 -0.354514 -0.147242 -0.354514 -0.200231 ENERGY: 944000 2385.3858 725.1720 0.0000 0.0000 -57782.3232 -33987.5621 0.0000 0.0000 1665.5064 -86993.8211 305.9952 -86973.1587 -87025.5636 310.3256 -2.4800 -2.4800 55000000.0000 -3.3124 -3.3124 PRESSURE: 945000 -0.783591 -0.603139 -0.455534 -0.603139 -7.72981 -0.515836 -0.455534 -0.515836 -0.968296 GPRESSURE: 945000 -0.783591 -0.603139 -0.455534 -0.603139 -7.72981 -0.515836 -0.455534 -0.515836 -0.968296 PRESSAVG: 945000 -0.723823 -0.981107 0.168224 -0.981107 -7.59876 -0.575649 0.168224 -0.575649 -0.160291 GPRESSAVG: 945000 -0.723823 -0.981107 0.168224 -0.981107 -7.59876 -0.575649 0.168224 -0.575649 -0.160291 ENERGY: 945000 2480.4851 740.3985 0.0000 0.0000 -57755.4261 -34117.1903 0.0000 0.0000 1692.6098 -86959.1230 310.9748 -86949.3641 -86957.9730 309.4378 -3.1606 -3.1606 55000000.0000 -2.8276 -2.8276 PRESSURE: 946000 -0.464638 -1.32652 0.0636063 -1.32652 -6.82582 1.55629 0.0636063 1.55629 -0.67106 GPRESSURE: 946000 -0.464638 -1.32652 0.0636063 -1.32652 -6.82582 1.55629 0.0636063 1.55629 -0.67106 PRESSAVG: 946000 -0.341586 -0.490471 -0.711005 -0.490471 -7.96831 -0.258317 -0.711005 -0.258317 -0.122413 GPRESSAVG: 946000 -0.341586 -0.490471 -0.711005 -0.490471 -7.96831 -0.258317 -0.711005 -0.258317 -0.122413 ENERGY: 946000 2455.2226 705.3247 0.0000 0.0000 -57802.2815 -34012.9810 0.0000 0.0000 1710.6574 -86944.0578 314.2906 -86940.4341 -86928.1725 309.8022 -2.6538 -2.6538 55000000.0000 -2.8108 -2.8108 PRESSURE: 947000 1.51087 -0.731781 -0.138786 -0.731781 -6.29028 0.123841 -0.138786 0.123841 1.05431 GPRESSURE: 947000 1.51087 -0.731781 -0.138786 -0.731781 -6.29028 0.123841 -0.138786 0.123841 1.05431 PRESSAVG: 947000 -0.317673 -0.396893 -0.265451 -0.396893 -7.40839 -0.194082 -0.265451 -0.194082 0.0240199 GPRESSAVG: 947000 -0.317673 -0.396893 -0.265451 -0.396893 -7.40839 -0.194082 -0.265451 -0.194082 0.0240199 ENERGY: 947000 2507.9766 738.9340 0.0000 0.0000 -57845.1370 -34100.9924 0.0000 0.0000 1630.6786 -87068.5402 299.5965 -87057.8412 -87070.7524 309.9945 -1.2417 -1.2417 55000000.0000 -2.5673 -2.5673 PRESSURE: 948000 0.868068 0.345166 -0.319931 0.345166 -7.80792 -0.29196 -0.319931 -0.29196 -0.0691137 GPRESSURE: 948000 0.868068 0.345166 -0.319931 0.345166 -7.80792 -0.29196 -0.319931 -0.29196 -0.0691137 PRESSAVG: 948000 0.298911 -0.516626 -0.34198 -0.516626 -7.25835 0.00266904 -0.34198 0.00266904 0.19589 GPRESSAVG: 948000 0.298911 -0.516626 -0.34198 -0.516626 -7.25835 0.00266904 -0.34198 0.00266904 0.19589 ENERGY: 948000 2505.7331 730.8814 0.0000 0.0000 -57728.5551 -34229.1383 0.0000 0.0000 1693.6177 -87027.4612 311.1600 -87025.6432 -87003.1974 310.3437 -2.3363 -2.3363 55000000.0000 -2.2545 -2.2545 PRESSURE: 949000 0.646104 0.265274 -0.682944 0.265274 -7.40546 -1.36594 -0.682944 -1.36594 1.89244 GPRESSURE: 949000 0.646104 0.265274 -0.682944 0.265274 -7.40546 -1.36594 -0.682944 -1.36594 1.89244 PRESSAVG: 949000 0.702456 -0.473188 -0.153246 -0.473188 -7.25439 -0.386244 -0.153246 -0.386244 0.127308 GPRESSAVG: 949000 0.702456 -0.473188 -0.153246 -0.473188 -7.25439 -0.386244 -0.153246 -0.386244 0.127308 ENERGY: 949000 2424.0678 692.2044 0.0000 0.0000 -57800.8802 -34002.1081 0.0000 0.0000 1696.7721 -86989.9441 311.7395 -86979.3477 -86992.6771 310.3941 -1.6223 -1.6223 55000000.0000 -2.1415 -2.1415 PRESSURE: 950000 0.500672 -0.125554 0.515029 -0.125554 -6.19215 0.057769 0.515029 0.057769 0.396172 GPRESSURE: 950000 0.500672 -0.125554 0.515029 -0.125554 -6.19215 0.057769 0.515029 0.057769 0.396172 PRESSAVG: 950000 -0.186384 -0.549275 -0.0175694 -0.549275 -7.66724 -0.0636265 -0.0175694 -0.0636265 -0.100121 GPRESSAVG: 950000 -0.186384 -0.549275 -0.0175694 -0.549275 -7.66724 -0.0636265 -0.0175694 -0.0636265 -0.100121 TIMING: 950000 CPU: 11286.6, 0.0119897/step Wall: 11409.8, 0.0121249/step, 165.205 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 950000 2416.7171 691.7670 0.0000 0.0000 -57794.3634 -34053.0586 0.0000 0.0000 1697.1317 -87041.8063 311.8056 -87032.1522 -87040.4906 310.5938 -1.7651 -1.7651 55000000.0000 -2.6512 -2.6512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING COORDINATES TO DCD FILE AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 951000 0.193237 0.68616 -0.171189 0.68616 -7.08721 0.285642 -0.171189 0.285642 0.402682 GPRESSURE: 951000 0.193237 0.68616 -0.171189 0.68616 -7.08721 0.285642 -0.171189 0.285642 0.402682 PRESSAVG: 951000 0.559898 -0.414974 0.0628035 -0.414974 -7.14502 0.100913 0.0628035 0.100913 0.215648 GPRESSAVG: 951000 0.559898 -0.414974 0.0628035 -0.414974 -7.14502 0.100913 0.0628035 0.100913 0.215648 ENERGY: 951000 2466.4139 705.1342 0.0000 0.0000 -57768.5681 -34071.8825 0.0000 0.0000 1757.7832 -86911.1194 322.9488 -86905.4033 -86901.3996 309.5665 -2.1638 -2.1638 55000000.0000 -2.1232 -2.1232 PRESSURE: 952000 0.255419 -0.494515 0.423863 -0.494515 -7.50597 0.436823 0.423863 0.436823 -0.80009 GPRESSURE: 952000 0.255419 -0.494515 0.423863 -0.494515 -7.50597 0.436823 0.423863 0.436823 -0.80009 PRESSAVG: 952000 0.68677 -0.480405 0.0907599 -0.480405 -7.1805 0.227652 0.0907599 0.227652 0.228501 GPRESSAVG: 952000 0.68677 -0.480405 0.0907599 -0.480405 -7.1805 0.227652 0.0907599 0.227652 0.228501 ENERGY: 952000 2495.1592 710.3211 0.0000 0.0000 -57797.6886 -34137.4629 0.0000 0.0000 1697.9931 -87031.6781 311.9639 -87021.2565 -87032.6419 310.3190 -2.6835 -2.6835 55000000.0000 -2.0884 -2.0884 PRESSURE: 953000 0.0943795 0.065345 0.0522594 0.065345 -7.39779 0.0492875 0.0522594 0.0492875 0.806896 GPRESSURE: 953000 0.0943795 0.065345 0.0522594 0.065345 -7.39779 0.0492875 0.0522594 0.0492875 0.806896 PRESSAVG: 953000 0.398555 -0.366133 -0.18599 -0.366133 -7.43026 -0.120106 -0.18599 -0.120106 -0.00394098 GPRESSAVG: 953000 0.398555 -0.366133 -0.18599 -0.366133 -7.43026 -0.120106 -0.18599 -0.120106 -0.00394098 ENERGY: 953000 2457.2160 722.9634 0.0000 0.0000 -57888.2166 -34032.6686 0.0000 0.0000 1656.7435 -87083.9623 304.3853 -87074.9458 -87079.4180 309.3509 -2.1655 -2.1655 55000000.0000 -2.3452 -2.3452 PRESSURE: 954000 1.16287 -0.492847 -0.0916512 -0.492847 -6.62385 -0.45496 -0.0916512 -0.45496 1.44263 GPRESSURE: 954000 1.16287 -0.492847 -0.0916512 -0.492847 -6.62385 -0.45496 -0.0916512 -0.45496 1.44263 PRESSAVG: 954000 0.402619 -0.0498693 -0.0928302 -0.0498693 -7.34668 0.0603265 -0.0928302 0.0603265 0.300018 GPRESSAVG: 954000 0.402619 -0.0498693 -0.0928302 -0.0498693 -7.34668 0.0603265 -0.0928302 0.0603265 0.300018 ENERGY: 954000 2451.1499 699.2852 0.0000 0.0000 -57771.4089 -34084.8058 0.0000 0.0000 1681.6772 -87024.1024 308.9662 -87018.3672 -87010.0801 309.6638 -1.3394 -1.3394 55000000.0000 -2.2147 -2.2147 PRESSURE: 955000 -0.281717 0.10354 -0.920537 0.10354 -6.96895 0.138239 -0.920537 0.138239 -0.491551 GPRESSURE: 955000 -0.281717 0.10354 -0.920537 0.10354 -6.96895 0.138239 -0.920537 0.138239 -0.491551 PRESSAVG: 955000 0.0316075 -0.107059 0.135847 -0.107059 -7.434 -0.0735982 0.135847 -0.0735982 0.315307 GPRESSAVG: 955000 0.0316075 -0.107059 0.135847 -0.107059 -7.434 -0.0735982 0.135847 -0.0735982 0.315307 ENERGY: 955000 2478.7110 713.7096 0.0000 0.0000 -57756.6201 -34161.7904 0.0000 0.0000 1658.8723 -87067.1175 304.7764 -87057.4299 -87064.7099 309.8133 -2.5807 -2.5807 55000000.0000 -2.3624 -2.3624 PRESSURE: 956000 -0.337582 0.309505 1.50367 0.309505 -6.93412 -0.557162 1.50367 -0.557162 -0.428109 GPRESSURE: 956000 -0.337582 0.309505 1.50367 0.309505 -6.93412 -0.557162 1.50367 -0.557162 -0.428109 PRESSAVG: 956000 -0.203985 -0.238986 0.038143 -0.238986 -7.57413 0.527059 0.038143 0.527059 0.136341 GPRESSAVG: 956000 -0.203985 -0.238986 0.038143 -0.238986 -7.57413 0.527059 0.038143 0.527059 0.136341 ENERGY: 956000 2441.5005 698.6506 0.0000 0.0000 -57770.9224 -34096.7492 0.0000 0.0000 1665.6190 -87061.9014 306.0159 -87051.5170 -87061.1017 309.9418 -2.5666 -2.5666 55000000.0000 -2.5473 -2.5473 PRESSURE: 957000 -0.807844 0.286371 0.0208762 0.286371 -8.26957 -0.628614 0.0208762 -0.628614 -0.698783 GPRESSURE: 957000 -0.807844 0.286371 0.0208762 0.286371 -8.26957 -0.628614 0.0208762 -0.628614 -0.698783 PRESSAVG: 957000 0.19596 0.020998 0.0382436 0.020998 -7.63642 0.184153 0.0382436 0.184153 -0.288957 GPRESSAVG: 957000 0.19596 0.020998 0.0382436 0.020998 -7.63642 0.184153 0.0382436 0.184153 -0.288957 ENERGY: 957000 2451.3057 728.7165 0.0000 0.0000 -57640.0818 -34184.8767 0.0000 0.0000 1683.0831 -86961.8532 309.2245 -86953.8265 -86956.3481 309.7980 -3.2587 -3.2587 55000000.0000 -2.5765 -2.5765 PRESSURE: 958000 -0.0480447 -0.0984098 0.43264 -0.0984098 -7.52497 0.0250721 0.43264 0.0250721 -1.28498 GPRESSURE: 958000 -0.0480447 -0.0984098 0.43264 -0.0984098 -7.52497 0.0250721 0.43264 0.0250721 -1.28498 PRESSAVG: 958000 0.265412 -0.135405 0.144018 -0.135405 -7.37901 -0.0828225 0.144018 -0.0828225 -0.0923508 GPRESSAVG: 958000 0.265412 -0.135405 0.144018 -0.135405 -7.37901 -0.0828225 0.144018 -0.0828225 -0.0923508 ENERGY: 958000 2451.4500 715.7667 0.0000 0.0000 -57768.8181 -34115.4104 0.0000 0.0000 1649.9807 -87067.0311 303.1428 -87045.9813 -87097.3133 310.3768 -2.9527 -2.9527 55000000.0000 -2.4020 -2.4020 PRESSURE: 959000 0.0336582 0.175606 0.0794119 0.175606 -7.36433 -0.117032 0.0794119 -0.117032 -0.258811 GPRESSURE: 959000 0.0336582 0.175606 0.0794119 0.175606 -7.36433 -0.117032 0.0794119 -0.117032 -0.258811 PRESSAVG: 959000 0.225611 -0.284373 0.189275 -0.284373 -7.20655 -0.0947149 0.189275 -0.0947149 -0.304149 GPRESSAVG: 959000 0.225611 -0.284373 0.189275 -0.284373 -7.20655 -0.0947149 0.189275 -0.0947149 -0.304149 ENERGY: 959000 2462.7748 708.2371 0.0000 0.0000 -57757.4304 -34117.0039 0.0000 0.0000 1698.5000 -87004.9224 312.0570 -86997.2481 -86998.5244 310.6169 -2.5298 -2.5298 55000000.0000 -2.4284 -2.4284 PRESSURE: 960000 -0.212036 0.530415 0.548578 0.530415 -7.88867 -0.722673 0.548578 -0.722673 -0.0842387 GPRESSURE: 960000 -0.212036 0.530415 0.548578 0.530415 -7.88867 -0.722673 0.548578 -0.722673 -0.0842387 PRESSAVG: 960000 -0.210124 -0.173849 0.180069 -0.173849 -7.34873 -0.0595943 0.180069 -0.0595943 -0.207352 GPRESSAVG: 960000 -0.210124 -0.173849 0.180069 -0.173849 -7.34873 -0.0595943 0.180069 -0.0595943 -0.207352 TIMING: 960000 CPU: 11407.1, 0.0120425/step Wall: 11532.4, 0.0122568/step, 166.968 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 960000 2414.8534 728.8489 0.0000 0.0000 -57705.4306 -34112.3181 0.0000 0.0000 1688.0240 -86986.0222 310.1323 -86974.3231 -86989.8770 310.2988 -2.7283 -2.7283 55000000.0000 -2.5887 -2.5887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 961000 -1.30281 -1.19064 0.241273 -1.19064 -7.6426 -0.229965 0.241273 -0.229965 0.017617 GPRESSURE: 961000 -1.30281 -1.19064 0.241273 -1.19064 -7.6426 -0.229965 0.241273 -0.229965 0.017617 PRESSAVG: 961000 -0.492358 0.0703394 -0.268564 0.0703394 -7.5952 -0.155237 -0.268564 -0.155237 0.140101 GPRESSAVG: 961000 -0.492358 0.0703394 -0.268564 0.0703394 -7.5952 -0.155237 -0.268564 -0.155237 0.140101 ENERGY: 961000 2435.3289 677.6317 0.0000 0.0000 -57638.3518 -34154.8607 0.0000 0.0000 1666.8465 -87013.4054 306.2414 -87006.6864 -87004.3795 310.3732 -2.9759 -2.9759 55000000.0000 -2.6492 -2.6492 PRESSURE: 962000 -0.384287 -0.319733 1.3687 -0.319733 -7.22812 -0.277551 1.3687 -0.277551 0.56542 GPRESSURE: 962000 -0.384287 -0.319733 1.3687 -0.319733 -7.22812 -0.277551 1.3687 -0.277551 0.56542 PRESSAVG: 962000 -0.407674 -0.0774539 0.044239 -0.0774539 -7.17417 -0.0959976 0.044239 -0.0959976 0.44391 GPRESSAVG: 962000 -0.407674 -0.0774539 0.044239 -0.0774539 -7.17417 -0.0959976 0.044239 -0.0959976 0.44391 ENERGY: 962000 2373.6595 703.6667 0.0000 0.0000 -57726.7517 -34015.0423 0.0000 0.0000 1673.4781 -86990.9897 307.4598 -86987.6191 -86972.4530 309.4497 -2.3490 -2.3490 55000000.0000 -2.3793 -2.3793 PRESSURE: 963000 1.34876 -0.44245 -0.0502637 -0.44245 -7.6331 0.111153 -0.0502637 0.111153 1.87989 GPRESSURE: 963000 1.34876 -0.44245 -0.0502637 -0.44245 -7.6331 0.111153 -0.0502637 0.111153 1.87989 PRESSAVG: 963000 -0.301314 0.032569 -0.145287 0.032569 -7.42249 0.11559 -0.145287 0.11559 0.264578 GPRESSAVG: 963000 -0.301314 0.032569 -0.145287 0.032569 -7.42249 0.11559 -0.145287 0.11559 0.264578 ENERGY: 963000 2378.4814 731.6661 0.0000 0.0000 -57769.4374 -34061.6115 0.0000 0.0000 1660.3276 -87060.5738 305.0438 -87048.6721 -87065.1893 310.0941 -1.4682 -1.4682 55000000.0000 -2.4864 -2.4864 PRESSURE: 964000 0.239352 -0.189856 0.260658 -0.189856 -6.78292 1.23174 0.260658 1.23174 0.419505 GPRESSURE: 964000 0.239352 -0.189856 0.260658 -0.189856 -6.78292 1.23174 0.260658 1.23174 0.419505 PRESSAVG: 964000 -0.160186 -0.0932479 -0.109533 -0.0932479 -7.74499 -0.142777 -0.109533 -0.142777 0.397932 GPRESSAVG: 964000 -0.160186 -0.0932479 -0.109533 -0.0932479 -7.74499 -0.142777 -0.109533 -0.142777 0.397932 ENERGY: 964000 2439.0619 752.7756 0.0000 0.0000 -57825.6336 -34041.7095 0.0000 0.0000 1678.7408 -86996.7648 308.4267 -86994.5412 -86975.0250 309.5507 -2.0414 -2.0414 55000000.0000 -2.5024 -2.5024 PRESSURE: 965000 -0.0934726 -0.335853 1.10124 -0.335853 -6.37458 -0.2206 1.10124 -0.2206 1.39085 GPRESSURE: 965000 -0.0934726 -0.335853 1.10124 -0.335853 -6.37458 -0.2206 1.10124 -0.2206 1.39085 PRESSAVG: 965000 -0.250881 0.151756 -0.0304722 0.151756 -7.44432 0.127755 -0.0304722 0.127755 0.372037 GPRESSAVG: 965000 -0.250881 0.151756 -0.0304722 0.151756 -7.44432 0.127755 -0.0304722 0.127755 0.372037 ENERGY: 965000 2435.6382 724.6011 0.0000 0.0000 -57740.5105 -34105.6652 0.0000 0.0000 1772.3513 -86913.5851 325.6253 -86904.7283 -86912.7248 310.6204 -1.6924 -1.6924 55000000.0000 -2.4411 -2.4411 PRESSURE: 966000 0.0248301 -0.135124 0.370887 -0.135124 -7.90614 -0.105002 0.370887 -0.105002 -0.778084 GPRESSURE: 966000 0.0248301 -0.135124 0.370887 -0.135124 -7.90614 -0.105002 0.370887 -0.105002 -0.778084 PRESSAVG: 966000 0.456139 0.0564176 0.13815 0.0564176 -7.176 0.160556 0.13815 0.160556 0.0396999 GPRESSAVG: 966000 0.456139 0.0564176 0.13815 0.0564176 -7.176 0.160556 0.13815 0.160556 0.0396999 ENERGY: 966000 2446.5178 710.6190 0.0000 0.0000 -57715.2249 -34197.8442 0.0000 0.0000 1716.6781 -87039.2543 315.3968 -87034.9391 -87022.2035 309.9654 -2.8865 -2.8865 55000000.0000 -2.2267 -2.2267 PRESSURE: 967000 1.16803 0.246189 -0.23844 0.246189 -7.38967 0.00588201 -0.23844 0.00588201 0.547877 GPRESSURE: 967000 1.16803 0.246189 -0.23844 0.246189 -7.38967 0.00588201 -0.23844 0.00588201 0.547877 PRESSAVG: 967000 0.670627 -0.0864461 -0.197157 -0.0864461 -7.01599 0.000301744 -0.197157 0.000301744 0.26174 GPRESSAVG: 967000 0.670627 -0.0864461 -0.197157 -0.0864461 -7.01599 0.000301744 -0.197157 0.000301744 0.26174 ENERGY: 967000 2421.6424 728.3088 0.0000 0.0000 -57769.0560 -34130.8496 0.0000 0.0000 1647.8591 -87102.0953 302.7530 -87094.8957 -87090.9854 310.0505 -1.8913 -1.8913 55000000.0000 -2.0279 -2.0279 PRESSURE: 968000 -1.84569 -0.116239 -0.373914 -0.116239 -8.77444 0.795 -0.373914 0.795 -1.08319 GPRESSURE: 968000 -1.84569 -0.116239 -0.373914 -0.116239 -8.77444 0.795 -0.373914 0.795 -1.08319 PRESSAVG: 968000 0.753974 -0.0641121 -0.0665149 -0.0641121 -7.48901 0.0991241 -0.0665149 0.0991241 -0.0528414 GPRESSAVG: 968000 0.753974 -0.0641121 -0.0665149 -0.0641121 -7.48901 0.0991241 -0.0665149 0.0991241 -0.0528414 ENERGY: 968000 2455.6728 747.9896 0.0000 0.0000 -57707.7637 -34212.4598 0.0000 0.0000 1635.4814 -87081.0797 300.4789 -87075.5188 -87065.5926 310.2662 -3.9011 -3.9011 55000000.0000 -2.2626 -2.2626 PRESSURE: 969000 -1.24371 0.111587 -0.0936552 0.111587 -8.13467 0.64764 -0.0936552 0.64764 -0.497892 GPRESSURE: 969000 -1.24371 0.111587 -0.0936552 0.111587 -8.13467 0.64764 -0.0936552 0.64764 -0.497892 PRESSAVG: 969000 -0.155555 -0.103293 -0.137131 -0.103293 -7.86854 0.269708 -0.137131 0.269708 -0.516406 GPRESSAVG: 969000 -0.155555 -0.103293 -0.137131 -0.103293 -7.86854 0.269708 -0.137131 0.269708 -0.516406 ENERGY: 969000 2452.5921 682.0635 0.0000 0.0000 -57653.1837 -34142.3407 0.0000 0.0000 1675.4227 -86985.4461 307.8171 -86981.9211 -86965.9023 309.9292 -3.2921 -3.2921 55000000.0000 -2.8468 -2.8468 PRESSURE: 970000 -0.518264 0.0103045 -0.314182 0.0103045 -6.94631 0.478482 -0.314182 0.478482 0.397209 GPRESSURE: 970000 -0.518264 0.0103045 -0.314182 0.0103045 -6.94631 0.478482 -0.314182 0.478482 0.397209 PRESSAVG: 970000 -0.317921 -0.125861 -0.242787 -0.125861 -7.61778 -0.00241859 -0.242787 -0.00241859 0.0849494 GPRESSAVG: 970000 -0.317921 -0.125861 -0.242787 -0.125861 -7.61778 -0.00241859 -0.242787 -0.00241859 0.0849494 TIMING: 970000 CPU: 11527.1, 0.0120033/step Wall: 11654, 0.012159/step, 165.602 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 970000 2417.9734 703.6983 0.0000 0.0000 -57670.3029 -34130.9894 0.0000 0.0000 1689.4816 -86990.1390 310.4001 -86988.5549 -86967.5532 309.5599 -2.3558 -2.3558 55000000.0000 -2.6169 -2.6169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 -0.477975 -0.353374 -0.225755 -0.353374 -8.79322 0.252166 -0.225755 0.252166 -1.85818 GPRESSURE: 971000 -0.477975 -0.353374 -0.225755 -0.353374 -8.79322 0.252166 -0.225755 0.252166 -1.85818 PRESSAVG: 971000 -0.240046 -0.306613 -0.253148 -0.306613 -7.72931 0.108358 -0.253148 0.108358 -0.0353239 GPRESSAVG: 971000 -0.240046 -0.306613 -0.253148 -0.306613 -7.72931 0.108358 -0.253148 0.108358 -0.0353239 ENERGY: 971000 2440.7124 702.4171 0.0000 0.0000 -57717.5521 -34148.4004 0.0000 0.0000 1704.3334 -87018.4896 313.1287 -87012.0065 -87006.9366 310.0334 -3.7098 -3.7098 55000000.0000 -2.6682 -2.6682 PRESSURE: 972000 -0.173821 -0.264251 -0.267036 -0.264251 -7.57598 0.15568 -0.267036 0.15568 -0.159355 GPRESSURE: 972000 -0.173821 -0.264251 -0.267036 -0.264251 -7.57598 0.15568 -0.267036 0.15568 -0.159355 PRESSAVG: 972000 -0.721345 0.175361 -0.068829 0.175361 -7.88239 0.0580652 -0.068829 0.0580652 -0.0735981 GPRESSAVG: 972000 -0.721345 0.175361 -0.068829 0.175361 -7.88239 0.0580652 -0.068829 0.0580652 -0.0735981 ENERGY: 972000 2492.1001 734.3229 0.0000 0.0000 -57748.1760 -34192.3941 0.0000 0.0000 1681.7256 -87032.4215 308.9751 -87024.3992 -87026.5544 310.2806 -2.6364 -2.6364 55000000.0000 -2.8924 -2.8924 PRESSURE: 973000 0.268696 -1.04558 -0.0574124 -1.04558 -6.18957 0.200525 -0.0574124 0.200525 1.30962 GPRESSURE: 973000 0.268696 -1.04558 -0.0574124 -1.04558 -6.18957 0.200525 -0.0574124 0.200525 1.30962 PRESSAVG: 973000 -0.604001 0.0363216 -0.266736 0.0363216 -7.52948 0.0127168 -0.266736 0.0127168 0.471872 GPRESSAVG: 973000 -0.604001 0.0363216 -0.266736 0.0363216 -7.52948 0.0127168 -0.266736 0.0127168 0.471872 ENERGY: 973000 2420.7295 740.2805 0.0000 0.0000 -57823.1514 -34020.2785 0.0000 0.0000 1692.9804 -86989.4396 311.0429 -86985.1414 -86972.3372 309.7614 -1.5371 -1.5371 55000000.0000 -2.5539 -2.5539 PRESSURE: 974000 0.809897 -0.0524341 -0.429453 -0.0524341 -7.58503 -0.290187 -0.429453 -0.290187 -0.150648 GPRESSURE: 974000 0.809897 -0.0524341 -0.429453 -0.0524341 -7.58503 -0.290187 -0.429453 -0.290187 -0.150648 PRESSAVG: 974000 -0.363514 0.020747 -0.0985355 0.020747 -7.34609 0.0167018 -0.0985355 0.0167018 0.130294 GPRESSAVG: 974000 -0.363514 0.020747 -0.0985355 0.020747 -7.34609 0.0167018 -0.0985355 0.0167018 0.130294 ENERGY: 974000 2481.3395 720.9495 0.0000 0.0000 -57837.3143 -34115.3330 0.0000 0.0000 1655.3311 -87095.0273 304.1258 -87085.1326 -87095.1157 310.2047 -2.3086 -2.3086 55000000.0000 -2.5264 -2.5264 PRESSURE: 975000 -1.13599 -0.0382373 -0.0441148 -0.0382373 -8.07466 -0.170358 -0.0441148 -0.170358 0.692147 GPRESSURE: 975000 -1.13599 -0.0382373 -0.0441148 -0.0382373 -8.07466 -0.170358 -0.0441148 -0.170358 0.692147 PRESSAVG: 975000 -0.521068 0.127644 -0.214731 0.127644 -7.84885 -0.148589 -0.214731 -0.148589 -0.187493 GPRESSAVG: 975000 -0.521068 0.127644 -0.214731 0.127644 -7.84885 -0.148589 -0.214731 -0.148589 -0.187493 ENERGY: 975000 2462.3739 721.9360 0.0000 0.0000 -57931.5013 -33979.8836 0.0000 0.0000 1695.0035 -87032.0714 311.4146 -87020.5630 -87038.5388 309.6924 -2.8395 -2.8395 55000000.0000 -2.8525 -2.8525 PRESSURE: 976000 -0.0785082 0.545665 0.0974977 0.545665 -7.50839 -0.606248 0.0974977 -0.606248 -0.828071 GPRESSURE: 976000 -0.0785082 0.545665 0.0974977 0.545665 -7.50839 -0.606248 0.0974977 -0.606248 -0.828071 PRESSAVG: 976000 0.083963 -0.0298768 -0.141116 -0.0298768 -7.18972 -0.158548 -0.141116 -0.158548 0.28381 GPRESSAVG: 976000 0.083963 -0.0298768 -0.141116 -0.0298768 -7.18972 -0.158548 -0.141116 -0.158548 0.28381 ENERGY: 976000 2467.3405 720.1380 0.0000 0.0000 -57885.0152 -34105.6166 0.0000 0.0000 1718.5847 -87084.5687 315.7470 -87082.5703 -87062.3252 310.2320 -2.8050 -2.8050 55000000.0000 -2.2740 -2.2740 PRESSURE: 977000 0.21019 0.153628 -0.599981 0.153628 -6.05093 0.780269 -0.599981 0.780269 -0.388786 GPRESSURE: 977000 0.21019 0.153628 -0.599981 0.153628 -6.05093 0.780269 -0.599981 0.780269 -0.388786 PRESSAVG: 977000 0.499769 -0.0679772 0.0136591 -0.0679772 -6.90998 0.109301 0.0136591 0.109301 -0.0783038 GPRESSAVG: 977000 0.499769 -0.0679772 0.0136591 -0.0679772 -6.90998 0.109301 0.0136591 0.109301 -0.0783038 ENERGY: 977000 2432.0048 691.1827 0.0000 0.0000 -57804.6254 -34065.6787 0.0000 0.0000 1738.4345 -87008.6821 319.3940 -87009.7830 -86978.4603 309.7747 -2.0765 -2.0765 55000000.0000 -2.1628 -2.1628 PRESSURE: 978000 0.76163 0.219671 0.914566 0.219671 -8.54937 0.732029 0.914566 0.732029 -0.28487 GPRESSURE: 978000 0.76163 0.219671 0.914566 0.219671 -8.54937 0.732029 0.914566 0.732029 -0.28487 PRESSAVG: 978000 1.12299 -0.0962764 -0.161768 -0.0962764 -7.03042 -0.0546874 -0.161768 -0.0546874 0.11066 GPRESSAVG: 978000 1.12299 -0.0962764 -0.161768 -0.0962764 -7.03042 -0.0546874 -0.161768 -0.0546874 0.11066 ENERGY: 978000 2509.3850 703.2568 0.0000 0.0000 -57907.4164 -34144.0542 0.0000 0.0000 1668.3311 -87170.4977 306.5142 -87166.0428 -87152.5523 310.6999 -2.6909 -2.6909 55000000.0000 -1.9323 -1.9323 PRESSURE: 979000 -0.51561 0.00786025 0.390004 0.00786025 -8.5427 0.405225 0.390004 0.405225 -0.0126599 GPRESSURE: 979000 -0.51561 0.00786025 0.390004 0.00786025 -8.5427 0.405225 0.390004 0.405225 -0.0126599 PRESSAVG: 979000 0.459599 0.0572515 -0.198228 0.0572515 -7.53764 0.161583 -0.198228 0.161583 -0.012063 GPRESSAVG: 979000 0.459599 0.0572515 -0.198228 0.0572515 -7.53764 0.161583 -0.198228 0.161583 -0.012063 ENERGY: 979000 2454.0564 735.9112 0.0000 0.0000 -57811.2698 -34181.8244 0.0000 0.0000 1684.5109 -87118.6157 309.4868 -87114.6390 -87101.4399 309.7235 -3.0237 -3.0237 55000000.0000 -2.3634 -2.3634 PRESSURE: 980000 0.414849 0.0988184 -0.628177 0.0988184 -8.20769 -0.117118 -0.628177 -0.117118 -0.514762 GPRESSURE: 980000 0.414849 0.0988184 -0.628177 0.0988184 -8.20769 -0.117118 -0.628177 -0.117118 -0.514762 PRESSAVG: 980000 0.136784 -0.192508 -0.226094 -0.192508 -7.86554 -0.244387 -0.226094 -0.244387 0.126439 GPRESSAVG: 980000 0.136784 -0.192508 -0.226094 -0.192508 -7.86554 -0.244387 -0.226094 -0.244387 0.126439 TIMING: 980000 CPU: 11646.5, 0.0119438/step Wall: 11774.5, 0.0120516/step, 164.106 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 2457.4176 710.7721 0.0000 0.0000 -57908.1839 -34000.0540 0.0000 0.0000 1739.6877 -87000.3605 319.6242 -86995.3422 -86988.5521 310.1937 -2.7692 -2.7692 55000000.0000 -2.5341 -2.5341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 980000 WRITING COORDINATES TO DCD FILE AT STEP 980000 WRITING COORDINATES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 980000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 981000 1.58117 0.425414 0.120039 0.425414 -6.80262 0.352881 0.120039 0.352881 -0.0688077 GPRESSURE: 981000 1.58117 0.425414 0.120039 0.425414 -6.80262 0.352881 0.120039 0.352881 -0.0688077 PRESSAVG: 981000 0.0388947 0.0874217 -0.0736092 0.0874217 -7.08238 -0.00867898 -0.0736092 -0.00867898 0.0412812 GPRESSAVG: 981000 0.0388947 0.0874217 -0.0736092 0.0874217 -7.08238 -0.00867898 -0.0736092 -0.00867898 0.0412812 ENERGY: 981000 2444.7617 729.9550 0.0000 0.0000 -57900.5337 -34060.0329 0.0000 0.0000 1729.1798 -87056.6702 317.6936 -87049.7805 -87050.4184 310.4710 -1.7634 -1.7634 55000000.0000 -2.3341 -2.3341 PRESSURE: 982000 -0.677466 0.241537 0.748131 0.241537 -7.44557 0.269903 0.748131 0.269903 0.490824 GPRESSURE: 982000 -0.677466 0.241537 0.748131 0.241537 -7.44557 0.269903 0.748131 0.269903 0.490824 PRESSAVG: 982000 -0.228952 0.266741 0.00868313 0.266741 -7.59749 -0.420791 0.00868313 -0.420791 0.392656 GPRESSAVG: 982000 -0.228952 0.266741 0.00868313 0.266741 -7.59749 -0.420791 0.00868313 -0.420791 0.392656 ENERGY: 982000 2509.7295 695.7674 0.0000 0.0000 -57806.4577 -34178.1063 0.0000 0.0000 1709.5623 -87069.5049 314.0894 -87068.0234 -87046.1334 309.3359 -2.5441 -2.5441 55000000.0000 -2.4779 -2.4779 PRESSURE: 983000 0.878482 -0.131643 0.482984 -0.131643 -8.36066 0.409118 0.482984 0.409118 0.754619 GPRESSURE: 983000 0.878482 -0.131643 0.482984 -0.131643 -8.36066 0.409118 0.482984 0.409118 0.754619 PRESSAVG: 983000 0.166423 0.121001 -0.243121 0.121001 -7.371 0.12398 -0.243121 0.12398 0.193747 GPRESSAVG: 983000 0.166423 0.121001 -0.243121 0.121001 -7.371 0.12398 -0.243121 0.12398 0.193747 ENERGY: 983000 2469.0962 729.8822 0.0000 0.0000 -57859.6381 -34176.5420 0.0000 0.0000 1692.2043 -87144.9975 310.9003 -87142.5890 -87122.7803 309.8291 -2.2425 -2.2425 55000000.0000 -2.3369 -2.3369 PRESSURE: 984000 -0.488946 0.266969 -0.187285 0.266969 -6.62714 0.105717 -0.187285 0.105717 -0.156277 GPRESSURE: 984000 -0.488946 0.266969 -0.187285 0.266969 -6.62714 0.105717 -0.187285 0.105717 -0.156277 PRESSAVG: 984000 0.464714 0.187123 0.183409 0.187123 -6.89565 0.230946 0.183409 0.230946 -0.157034 GPRESSAVG: 984000 0.464714 0.187123 0.183409 0.187123 -6.89565 0.230946 0.183409 0.230946 -0.157034 ENERGY: 984000 2443.9372 712.9868 0.0000 0.0000 -57890.4228 -34114.0737 0.0000 0.0000 1681.9374 -87165.6351 309.0140 -87153.5264 -87170.9608 309.5647 -2.4241 -2.4241 55000000.0000 -2.1960 -2.1960 PRESSURE: 985000 1.73726 0.0885047 0.19156 0.0885047 -7.66426 -0.290575 0.19156 -0.290575 0.354235 GPRESSURE: 985000 1.73726 0.0885047 0.19156 0.0885047 -7.66426 -0.290575 0.19156 -0.290575 0.354235 PRESSAVG: 985000 0.521933 0.111397 -0.0111658 0.111397 -7.21348 -0.0184388 -0.0111658 -0.0184388 0.121366 GPRESSAVG: 985000 0.521933 0.111397 -0.0111658 0.111397 -7.21348 -0.0184388 -0.0111658 -0.0184388 0.121366 ENERGY: 985000 2434.4648 682.7882 0.0000 0.0000 -57750.5258 -34198.9380 0.0000 0.0000 1742.3211 -87089.8895 320.1080 -87080.7702 -87088.5524 310.1865 -1.8576 -1.8576 55000000.0000 -2.1901 -2.1901 PRESSURE: 986000 0.112601 0.475446 -0.103536 0.475446 -7.84064 0.842641 -0.103536 0.842641 -0.96881 GPRESSURE: 986000 0.112601 0.475446 -0.103536 0.475446 -7.84064 0.842641 -0.103536 0.842641 -0.96881 PRESSAVG: 986000 0.351416 0.45355 -0.106527 0.45355 -7.43226 0.401033 -0.106527 0.401033 0.219925 GPRESSAVG: 986000 0.351416 0.45355 -0.106527 0.45355 -7.43226 0.401033 -0.106527 0.401033 0.219925 ENERGY: 986000 2455.8731 710.3005 0.0000 0.0000 -57821.8431 -34229.5667 0.0000 0.0000 1692.5196 -87192.7166 310.9582 -87193.6166 -87159.3354 309.5855 -2.8990 -2.8990 55000000.0000 -2.2870 -2.2870 PRESSURE: 987000 -1.46708 0.359584 0.0874869 0.359584 -5.87778 0.547141 0.0874869 0.547141 0.471553 GPRESSURE: 987000 -1.46708 0.359584 0.0874869 0.359584 -5.87778 0.547141 0.0874869 0.547141 0.471553 PRESSAVG: 987000 -0.684657 0.257384 0.0917307 0.257384 -7.35778 0.283468 0.0917307 0.283468 -0.0507993 GPRESSAVG: 987000 -0.684657 0.257384 0.0917307 0.257384 -7.35778 0.283468 0.0917307 0.283468 -0.0507993 ENERGY: 987000 2478.1611 722.2980 0.0000 0.0000 -57855.5251 -34112.0911 0.0000 0.0000 1674.5231 -87092.6339 307.6518 -87082.4555 -87094.5180 310.5032 -2.2911 -2.2911 55000000.0000 -2.6977 -2.6977 PRESSURE: 988000 1.40823 -0.00531357 -0.457461 -0.00531357 -8.27696 -0.658167 -0.457461 -0.658167 -0.444356 GPRESSURE: 988000 1.40823 -0.00531357 -0.457461 -0.00531357 -8.27696 -0.658167 -0.457461 -0.658167 -0.444356 PRESSAVG: 988000 -0.219039 0.539203 0.109728 0.539203 -7.74847 0.147649 0.109728 0.147649 0.271438 GPRESSAVG: 988000 -0.219039 0.539203 0.109728 0.539203 -7.74847 0.147649 0.109728 0.147649 0.271438 ENERGY: 988000 2455.0986 691.7896 0.0000 0.0000 -57815.8468 -34172.7899 0.0000 0.0000 1648.3149 -87193.4336 302.8367 -87185.1371 -87187.0522 309.6304 -2.4377 -2.4377 55000000.0000 -2.5654 -2.5654 PRESSURE: 989000 -0.553761 1.20281 0.246402 1.20281 -8.60144 0.332385 0.246402 0.332385 -0.855719 GPRESSURE: 989000 -0.553761 1.20281 0.246402 1.20281 -8.60144 0.332385 0.246402 0.332385 -0.855719 PRESSAVG: 989000 0.12954 0.476746 -0.141883 0.476746 -8.3991 0.0155888 -0.141883 0.0155888 -0.024382 GPRESSAVG: 989000 0.12954 0.476746 -0.141883 0.476746 -8.3991 0.0155888 -0.141883 0.0155888 -0.024382 ENERGY: 989000 2497.7034 739.2362 0.0000 0.0000 -57846.1355 -34214.7730 0.0000 0.0000 1713.9145 -87110.0544 314.8890 -87103.3774 -87100.5678 309.6831 -3.3370 -3.3370 55000000.0000 -2.7646 -2.7646 PRESSURE: 990000 -1.33437 0.268544 -0.613213 0.268544 -9.63931 -0.0601718 -0.613213 -0.0601718 0.120118 GPRESSURE: 990000 -1.33437 0.268544 -0.613213 0.268544 -9.63931 -0.0601718 -0.613213 -0.0601718 0.120118 PRESSAVG: 990000 -0.139122 0.31356 -0.0283427 0.31356 -7.65224 0.182679 -0.0283427 0.182679 -0.0736882 GPRESSAVG: 990000 -0.139122 0.31356 -0.0283427 0.31356 -7.65224 0.182679 -0.0283427 0.182679 -0.0736882 TIMING: 990000 CPU: 11766.4, 0.0119836/step Wall: 11895.7, 0.0121193/step, 164.994 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 990000 2478.7724 720.5153 0.0000 0.0000 -57738.4189 -34333.2495 0.0000 0.0000 1663.8230 -87208.5577 305.6860 -87199.7337 -87202.9697 309.9687 -3.6179 -3.6179 55000000.0000 -2.6217 -2.6217 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 -0.252724 0.143509 -1.24916 0.143509 -7.17056 -0.765804 -1.24916 -0.765804 0.4827 GPRESSURE: 991000 -0.252724 0.143509 -1.24916 0.143509 -7.17056 -0.765804 -1.24916 -0.765804 0.4827 PRESSAVG: 991000 0.113174 0.361887 -0.532661 0.361887 -7.48084 0.24647 -0.532661 0.24647 0.29937 GPRESSAVG: 991000 0.113174 0.361887 -0.532661 0.361887 -7.48084 0.24647 -0.532661 0.24647 0.29937 ENERGY: 991000 2496.6316 707.0481 0.0000 0.0000 -57909.5428 -34128.0313 0.0000 0.0000 1688.9620 -87144.9324 310.3046 -87139.4268 -87132.5261 310.4754 -2.3135 -2.3135 55000000.0000 -2.3561 -2.3561 PRESSURE: 992000 -0.176186 0.423408 -1.13995 0.423408 -8.31194 0.500292 -1.13995 0.500292 -0.517395 GPRESSURE: 992000 -0.176186 0.423408 -1.13995 0.423408 -8.31194 0.500292 -1.13995 0.500292 -0.517395 PRESSAVG: 992000 -0.406606 0.422088 -0.514624 0.422088 -7.47104 -0.0224591 -0.514624 -0.0224591 0.317467 GPRESSAVG: 992000 -0.406606 0.422088 -0.514624 0.422088 -7.47104 -0.0224591 -0.514624 -0.0224591 0.317467 ENERGY: 992000 2477.5634 696.5834 0.0000 0.0000 -57842.4592 -34154.6841 0.0000 0.0000 1723.3925 -87099.6039 316.6304 -87098.5716 -87074.4126 310.3905 -3.0018 -3.0018 55000000.0000 -2.5201 -2.5201 PRESSURE: 993000 0.57333 0.408223 -0.773121 0.408223 -6.78337 0.605606 -0.773121 0.605606 -0.852234 GPRESSURE: 993000 0.57333 0.408223 -0.773121 0.408223 -6.78337 0.605606 -0.773121 0.605606 -0.852234 PRESSAVG: 993000 0.0555808 0.100333 -0.383561 0.100333 -7.55691 -0.397942 -0.383561 -0.397942 -0.133998 GPRESSAVG: 993000 0.0555808 0.100333 -0.383561 0.100333 -7.55691 -0.397942 -0.383561 -0.397942 -0.133998 ENERGY: 993000 2487.8659 734.4458 0.0000 0.0000 -57848.3918 -34161.0327 0.0000 0.0000 1714.6068 -87072.5060 315.0162 -87069.7177 -87053.8480 309.8844 -2.3541 -2.3541 55000000.0000 -2.5451 -2.5451 PRESSURE: 994000 -1.50638 -0.312154 0.194888 -0.312154 -7.38391 0.194458 0.194888 0.194458 -1.42356 GPRESSURE: 994000 -1.50638 -0.312154 0.194888 -0.312154 -7.38391 0.194458 0.194888 0.194458 -1.42356 PRESSAVG: 994000 0.0301393 0.0291237 -0.487082 0.0291237 -7.29309 0.40067 -0.487082 0.40067 -0.100922 GPRESSAVG: 994000 0.0301393 0.0291237 -0.487082 0.0291237 -7.29309 0.40067 -0.487082 0.40067 -0.100922 ENERGY: 994000 2452.4477 728.3195 0.0000 0.0000 -57826.3901 -34123.3393 0.0000 0.0000 1677.5538 -87091.4084 308.2086 -87077.8154 -87101.0713 310.0073 -3.4379 -3.4379 55000000.0000 -2.4546 -2.4546 PRESSURE: 995000 0.5505 -0.53101 0.743528 -0.53101 -8.53669 -0.451979 0.743528 -0.451979 0.867089 GPRESSURE: 995000 0.5505 -0.53101 0.743528 -0.53101 -8.53669 -0.451979 0.743528 -0.451979 0.867089 PRESSAVG: 995000 0.194257 0.0141421 -0.0514144 0.0141421 -7.4282 -0.0516439 -0.0514144 -0.0516439 0.144694 GPRESSAVG: 995000 0.194257 0.0141421 -0.0514144 0.0141421 -7.4282 -0.0516439 -0.0514144 -0.0516439 0.144694 ENERGY: 995000 2485.8750 751.8239 0.0000 0.0000 -57889.1975 -34224.8292 0.0000 0.0000 1753.2743 -87123.0535 322.1204 -87118.1133 -87110.1148 309.4383 -2.3730 -2.3730 55000000.0000 -2.3631 -2.3631 PRESSURE: 996000 -0.340492 0.123143 0.0669968 0.123143 -6.61765 -1.02025 0.0669968 -1.02025 -0.569518 GPRESSURE: 996000 -0.340492 0.123143 0.0669968 0.123143 -6.61765 -1.02025 0.0669968 -1.02025 -0.569518 PRESSAVG: 996000 -0.0543946 -0.0361626 0.112764 -0.0361626 -7.65204 -0.210447 0.112764 -0.210447 -0.0903127 GPRESSAVG: 996000 -0.0543946 -0.0361626 0.112764 -0.0361626 -7.65204 -0.210447 0.112764 -0.210447 -0.0903127 ENERGY: 996000 2504.6390 698.9802 0.0000 0.0000 -57840.2567 -34167.9065 0.0000 0.0000 1655.4022 -87149.1419 304.1388 -87148.7668 -87121.1721 309.8145 -2.5092 -2.5092 55000000.0000 -2.5989 -2.5989 PRESSURE: 997000 -0.834322 0.304839 -0.218235 0.304839 -7.62932 0.037395 -0.218235 0.037395 -1.36296 GPRESSURE: 997000 -0.834322 0.304839 -0.218235 0.304839 -7.62932 0.037395 -0.218235 0.037395 -1.36296 PRESSAVG: 997000 -0.13813 0.34563 -0.15986 0.34563 -7.67537 -0.166121 -0.15986 -0.166121 -0.230345 GPRESSAVG: 997000 -0.13813 0.34563 -0.15986 0.34563 -7.67537 -0.166121 -0.15986 -0.166121 -0.230345 ENERGY: 997000 2532.4688 720.8131 0.0000 0.0000 -57864.4693 -34216.1059 0.0000 0.0000 1723.6392 -87103.6541 316.6757 -87098.3324 -87091.8186 310.2409 -3.2755 -3.2755 55000000.0000 -2.6813 -2.6813 PRESSURE: 998000 0.393732 -0.319608 0.726954 -0.319608 -6.21548 0.287498 0.726954 0.287498 1.01615 GPRESSURE: 998000 0.393732 -0.319608 0.726954 -0.319608 -6.21548 0.287498 0.726954 0.287498 1.01615 PRESSAVG: 998000 0.178233 0.036248 0.0327052 0.036248 -6.9854 -0.2025 0.0327052 -0.2025 -0.0391778 GPRESSAVG: 998000 0.178233 0.036248 0.0327052 0.036248 -6.9854 -0.2025 0.0327052 -0.2025 -0.0391778 ENERGY: 998000 2476.7224 706.8775 0.0000 0.0000 -57860.3573 -34091.3219 0.0000 0.0000 1694.0101 -87074.0692 311.2321 -87056.4176 -87098.6335 309.7091 -1.6019 -1.6019 55000000.0000 -2.2821 -2.2821 PRESSURE: 999000 -0.574164 -0.377459 -0.441633 -0.377459 -6.84403 -0.718228 -0.441633 -0.718228 -1.03164 GPRESSURE: 999000 -0.574164 -0.377459 -0.441633 -0.377459 -6.84403 -0.718228 -0.441633 -0.718228 -1.03164 PRESSAVG: 999000 -0.0695274 -0.256015 0.153009 -0.256015 -7.34622 -0.203548 0.153009 -0.203548 0.0481792 GPRESSAVG: 999000 -0.0695274 -0.256015 0.153009 -0.256015 -7.34622 -0.203548 0.153009 -0.203548 0.0481792 ENERGY: 999000 2427.1595 707.9240 0.0000 0.0000 -57853.6908 -34139.4735 0.0000 0.0000 1670.5429 -87187.5379 306.9206 -87179.4576 -87180.8408 309.7954 -2.8166 -2.8166 55000000.0000 -2.4559 -2.4559 PRESSURE: 1000000 0.475319 -0.883593 -0.170902 -0.883593 -8.33872 0.181996 -0.170902 0.181996 0.0565863 GPRESSURE: 1000000 0.475319 -0.883593 -0.170902 -0.883593 -8.33872 0.181996 -0.170902 0.181996 0.0565863 PRESSAVG: 1000000 0.0201763 -0.422803 -0.133833 -0.422803 -7.27865 0.305316 -0.133833 0.305316 0.165224 GPRESSAVG: 1000000 0.0201763 -0.422803 -0.133833 -0.422803 -7.27865 0.305316 -0.133833 0.305316 0.165224 TIMING: 1000000 CPU: 11885.9, 0.0119486/step Wall: 12016.1, 0.0120431/step, 163.923 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000000 2406.0407 744.3054 0.0000 0.0000 -57915.1674 -34074.2015 0.0000 0.0000 1648.2998 -87190.7230 302.8339 -87185.4030 -87177.0670 310.1575 -2.6023 -2.6023 55000000.0000 -2.3644 -2.3644 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 WRITING COORDINATES TO DCD FILE AT STEP 1000000 WRITING COORDINATES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1001000 -0.781321 0.165641 0.744023 0.165641 -6.80164 -1.13317 0.744023 -1.13317 -1.11253 GPRESSURE: 1001000 -0.781321 0.165641 0.744023 0.165641 -6.80164 -1.13317 0.744023 -1.13317 -1.11253 PRESSAVG: 1001000 0.106481 -0.064749 0.0853367 -0.064749 -7.13728 -0.0912104 0.0853367 -0.0912104 -0.295109 GPRESSAVG: 1001000 0.106481 -0.064749 0.0853367 -0.064749 -7.13728 -0.0912104 0.0853367 -0.0912104 -0.295109 ENERGY: 1001000 2396.0554 697.4881 0.0000 0.0000 -57773.5520 -34177.4486 0.0000 0.0000 1696.8603 -87160.5968 311.7557 -87155.7707 -87146.6025 310.5143 -2.8985 -2.8985 55000000.0000 -2.4420 -2.4420 PRESSURE: 1002000 -0.614755 0.25871 -0.432764 0.25871 -7.1611 0.252437 -0.432764 0.252437 -1.1778 GPRESSURE: 1002000 -0.614755 0.25871 -0.432764 0.25871 -7.1611 0.252437 -0.432764 0.252437 -1.1778 PRESSAVG: 1002000 0.0898543 -0.581385 0.198059 -0.581385 -6.96455 -0.462453 0.198059 -0.462453 -0.0716366 GPRESSAVG: 1002000 0.0898543 -0.581385 0.198059 -0.581385 -6.96455 -0.462453 0.198059 -0.462453 -0.0716366 ENERGY: 1002000 2427.1661 724.1413 0.0000 0.0000 -57900.1650 -34083.7366 0.0000 0.0000 1684.2896 -87148.3046 309.4462 -87144.6478 -87129.5547 310.2615 -2.9846 -2.9846 55000000.0000 -2.3154 -2.3154 PRESSURE: 1003000 0.0583378 -0.225331 0.212547 -0.225331 -7.7713 -0.803447 0.212547 -0.803447 -0.144219 GPRESSURE: 1003000 0.0583378 -0.225331 0.212547 -0.225331 -7.7713 -0.803447 0.212547 -0.803447 -0.144219 PRESSAVG: 1003000 -0.255385 -0.623309 0.100903 -0.623309 -7.448 -0.206624 0.100903 -0.206624 0.0370766 GPRESSAVG: 1003000 -0.255385 -0.623309 0.100903 -0.623309 -7.448 -0.206624 0.100903 -0.206624 0.0370766 ENERGY: 1003000 2409.3534 709.1149 0.0000 0.0000 -57828.6432 -34132.2971 0.0000 0.0000 1712.3664 -87130.1055 314.6046 -87125.2409 -87114.9821 309.9879 -2.6191 -2.6191 55000000.0000 -2.5554 -2.5554 PRESSURE: 1004000 -1.06545 -0.0972845 -0.31105 -0.0972845 -8.3523 -0.302108 -0.31105 -0.302108 0.479044 GPRESSURE: 1004000 -1.06545 -0.0972845 -0.31105 -0.0972845 -8.3523 -0.302108 -0.31105 -0.302108 0.479044 PRESSAVG: 1004000 0.29404 -0.37632 0.134925 -0.37632 -7.63524 -0.189045 0.134925 -0.189045 -0.169873 GPRESSAVG: 1004000 0.29404 -0.37632 0.134925 -0.37632 -7.63524 -0.189045 0.134925 -0.189045 -0.169873 ENERGY: 1004000 2402.2424 698.2991 0.0000 0.0000 -57778.9346 -34169.2408 0.0000 0.0000 1709.3076 -87138.3264 314.0426 -87127.1916 -87142.8965 309.2774 -2.9796 -2.9796 55000000.0000 -2.5037 -2.5037 PRESSURE: 1005000 -0.0853411 -0.195631 0.673763 -0.195631 -7.25991 0.130722 0.673763 0.130722 0.179492 GPRESSURE: 1005000 -0.0853411 -0.195631 0.673763 -0.195631 -7.25991 0.130722 0.673763 0.130722 0.179492 PRESSAVG: 1005000 -0.427622 -0.115726 -0.392995 -0.115726 -7.39271 0.0285042 -0.392995 0.0285042 -0.276505 GPRESSAVG: 1005000 -0.427622 -0.115726 -0.392995 -0.115726 -7.39271 0.0285042 -0.392995 0.0285042 -0.276505 ENERGY: 1005000 2433.3651 741.1417 0.0000 0.0000 -57900.7030 -34024.7237 0.0000 0.0000 1705.1036 -87045.8163 313.2702 -87040.5693 -87033.6381 310.4800 -2.3886 -2.3886 55000000.0000 -2.6989 -2.6989 PRESSURE: 1006000 0.427899 0.0993057 0.55166 0.0993057 -7.25917 -0.549291 0.55166 -0.549291 -1.28269 GPRESSURE: 1006000 0.427899 0.0993057 0.55166 0.0993057 -7.25917 -0.549291 0.55166 -0.549291 -1.28269 PRESSAVG: 1006000 -0.47778 -0.21255 0.0375326 -0.21255 -7.12681 -0.289364 0.0375326 -0.289364 -0.028808 GPRESSAVG: 1006000 -0.47778 -0.21255 0.0375326 -0.21255 -7.12681 -0.289364 0.0375326 -0.289364 -0.028808 ENERGY: 1006000 2463.1593 762.3894 0.0000 0.0000 -57940.0804 -34136.2465 0.0000 0.0000 1676.1825 -87174.5958 307.9567 -87166.5118 -87168.7697 309.8039 -2.7047 -2.7047 55000000.0000 -2.5445 -2.5445 PRESSURE: 1007000 1.83055 -0.324366 -0.0701267 -0.324366 -6.23319 -0.250429 -0.0701267 -0.250429 0.709115 GPRESSURE: 1007000 1.83055 -0.324366 -0.0701267 -0.324366 -6.23319 -0.250429 -0.0701267 -0.250429 0.709115 PRESSAVG: 1007000 0.156681 -0.399268 -0.00388769 -0.399268 -7.32984 -0.327476 -0.00388769 -0.327476 -0.0885893 GPRESSAVG: 1007000 0.156681 -0.399268 -0.00388769 -0.399268 -7.32984 -0.327476 -0.00388769 -0.327476 -0.0885893 ENERGY: 1007000 2479.7810 719.5759 0.0000 0.0000 -57910.0005 -34109.3834 0.0000 0.0000 1688.5973 -87131.4296 310.2376 -87124.5248 -87123.1196 310.3556 -1.2312 -1.2312 55000000.0000 -2.4206 -2.4206 PRESSURE: 1008000 -1.46453 0.0286267 0.31206 0.0286267 -9.12163 0.538621 0.31206 0.538621 -0.614489 GPRESSURE: 1008000 -1.46453 0.0286267 0.31206 0.0286267 -9.12163 0.538621 0.31206 0.538621 -0.614489 PRESSAVG: 1008000 0.201565 -0.622301 -0.0452002 -0.622301 -7.28943 -0.13298 -0.0452002 -0.13298 0.261149 GPRESSAVG: 1008000 0.201565 -0.622301 -0.0452002 -0.622301 -7.28943 -0.13298 -0.0452002 -0.13298 0.261149 ENERGY: 1008000 2439.1975 728.6943 0.0000 0.0000 -57834.8018 -34159.1597 0.0000 0.0000 1698.0895 -87127.9801 311.9816 -87117.3782 -87128.4585 310.4939 -3.7335 -3.7335 55000000.0000 -2.2756 -2.2756 PRESSURE: 1009000 1.4553 -0.313098 0.302207 -0.313098 -6.70399 -0.161465 0.302207 -0.161465 -0.542967 GPRESSURE: 1009000 1.4553 -0.313098 0.302207 -0.313098 -6.70399 -0.161465 0.302207 -0.161465 -0.542967 PRESSAVG: 1009000 0.350896 -0.56075 0.0881177 -0.56075 -7.1887 -0.117984 0.0881177 -0.117984 -0.0604174 GPRESSAVG: 1009000 0.350896 -0.56075 0.0881177 -0.56075 -7.1887 -0.117984 0.0881177 -0.117984 -0.0604174 ENERGY: 1009000 2474.3918 746.6686 0.0000 0.0000 -57972.7137 -34074.6141 0.0000 0.0000 1636.3672 -87189.9001 300.6416 -87175.1286 -87203.2093 310.5937 -1.9306 -1.9306 55000000.0000 -2.2994 -2.2994 PRESSURE: 1010000 -1.59235 -0.979167 0.42062 -0.979167 -7.07958 -0.257581 0.42062 -0.257581 0.65333 GPRESSURE: 1010000 -1.59235 -0.979167 0.42062 -0.979167 -7.07958 -0.257581 0.42062 -0.257581 0.65333 PRESSAVG: 1010000 0.420715 -0.542272 -0.0237243 -0.542272 -7.04777 -0.0907719 -0.0237243 -0.0907719 -0.138209 GPRESSAVG: 1010000 0.420715 -0.542272 -0.0237243 -0.542272 -7.04777 -0.0907719 -0.0237243 -0.0907719 -0.138209 TIMING: 1010000 CPU: 12005.3, 0.0119482/step Wall: 12137, 0.0120834/step, 164.438 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1010000 2488.3226 707.6377 0.0000 0.0000 -57770.7318 -34248.9282 0.0000 0.0000 1650.2258 -87173.4739 303.1878 -87159.6542 -87181.9798 309.9547 -2.6729 -2.6729 55000000.0000 -2.2551 -2.2551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1010000 WRITING COORDINATES TO DCD FILE AT STEP 1010000 WRITING COORDINATES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1010000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1011000 0.154319 -1.7673 -0.127594 -1.7673 -7.37804 -0.939765 -0.127594 -0.939765 1.46432 GPRESSURE: 1011000 0.154319 -1.7673 -0.127594 -1.7673 -7.37804 -0.939765 -0.127594 -0.939765 1.46432 PRESSAVG: 1011000 0.635034 -0.752809 0.169381 -0.752809 -7.49964 -0.183304 0.169381 -0.183304 0.138979 GPRESSAVG: 1011000 0.635034 -0.752809 0.169381 -0.752809 -7.49964 -0.183304 0.169381 -0.183304 0.138979 ENERGY: 1011000 2424.1060 758.4557 0.0000 0.0000 -57836.3110 -34157.5567 0.0000 0.0000 1710.7704 -87100.5356 314.3114 -87096.6325 -87082.8341 310.0575 -1.9198 -1.9198 55000000.0000 -2.2419 -2.2419 PRESSURE: 1012000 0.816628 -0.0800734 -0.206361 -0.0800734 -6.81283 -0.0525332 -0.206361 -0.0525332 1.3037 GPRESSURE: 1012000 0.816628 -0.0800734 -0.206361 -0.0800734 -6.81283 -0.0525332 -0.206361 -0.0525332 1.3037 PRESSAVG: 1012000 0.335519 -0.615995 -0.066713 -0.615995 -7.33082 -0.0843074 -0.066713 -0.0843074 0.0741913 GPRESSAVG: 1012000 0.335519 -0.615995 -0.066713 -0.615995 -7.33082 -0.0843074 -0.066713 -0.0843074 0.0741913 ENERGY: 1012000 2511.5885 739.4530 0.0000 0.0000 -58077.2018 -34090.7575 0.0000 0.0000 1714.5239 -87202.3939 315.0010 -87195.1793 -87194.3722 310.0852 -1.5642 -1.5642 55000000.0000 -2.3070 -2.3070 PRESSURE: 1013000 0.542862 -1.03603 -0.119129 -1.03603 -7.08683 -0.113 -0.119129 -0.113 0.175175 GPRESSURE: 1013000 0.542862 -1.03603 -0.119129 -1.03603 -7.08683 -0.113 -0.119129 -0.113 0.175175 PRESSAVG: 1013000 0.23131 -0.804084 0.0649902 -0.804084 -7.22357 -0.171676 0.0649902 -0.171676 -0.110669 GPRESSAVG: 1013000 0.23131 -0.804084 0.0649902 -0.804084 -7.22357 -0.171676 0.0649902 -0.171676 -0.110669 ENERGY: 1013000 2439.9233 725.3850 0.0000 0.0000 -58041.0665 -34031.4774 0.0000 0.0000 1728.9990 -87178.2365 317.6604 -87164.9702 -87190.5800 309.8310 -2.1229 -2.1229 55000000.0000 -2.3676 -2.3676 PRESSURE: 1014000 -0.776682 -0.355168 -1.02626 -0.355168 -7.752 -0.591538 -1.02626 -0.591538 -0.717802 GPRESSURE: 1014000 -0.776682 -0.355168 -1.02626 -0.355168 -7.752 -0.591538 -1.02626 -0.591538 -0.717802 PRESSAVG: 1014000 -0.304082 -0.792773 0.0725174 -0.792773 -7.19185 -0.131888 0.0725174 -0.131888 -0.238117 GPRESSAVG: 1014000 -0.304082 -0.792773 0.0725174 -0.792773 -7.19185 -0.131888 0.0725174 -0.131888 -0.238117 ENERGY: 1014000 2457.6666 729.5917 0.0000 0.0000 -57984.5066 -34179.3897 0.0000 0.0000 1712.2775 -87264.3606 314.5883 -87255.0505 -87261.9927 310.1376 -3.0822 -3.0822 55000000.0000 -2.5780 -2.5780 PRESSURE: 1015000 -0.450499 -0.379671 0.0174957 -0.379671 -7.45364 -0.21325 0.0174957 -0.21325 0.118688 GPRESSURE: 1015000 -0.450499 -0.379671 0.0174957 -0.379671 -7.45364 -0.21325 0.0174957 -0.21325 0.118688 PRESSAVG: 1015000 -0.323268 -0.3755 -0.122934 -0.3755 -7.18684 -0.148843 -0.122934 -0.148843 -0.270456 GPRESSAVG: 1015000 -0.323268 -0.3755 -0.122934 -0.3755 -7.18684 -0.148843 -0.122934 -0.148843 -0.270456 ENERGY: 1015000 2439.8551 716.1473 0.0000 0.0000 -57870.7765 -34190.1558 0.0000 0.0000 1672.3016 -87232.6283 307.2437 -87222.8551 -87233.3498 309.8939 -2.5952 -2.5952 55000000.0000 -2.5935 -2.5935 PRESSURE: 1016000 1.38854 -0.867428 -0.0413327 -0.867428 -6.87492 0.392661 -0.0413327 0.392661 -0.497559 GPRESSURE: 1016000 1.38854 -0.867428 -0.0413327 -0.867428 -6.87492 0.392661 -0.0413327 0.392661 -0.497559 PRESSAVG: 1016000 0.29586 -0.483512 0.00566395 -0.483512 -6.98268 0.256238 0.00566395 0.256238 -0.0662223 GPRESSAVG: 1016000 0.29586 -0.483512 0.00566395 -0.483512 -6.98268 0.256238 0.00566395 0.256238 -0.0662223 ENERGY: 1016000 2463.5199 705.6258 0.0000 0.0000 -58000.2030 -34130.9172 0.0000 0.0000 1726.1397 -87235.8347 317.1351 -87221.3277 -87250.8991 310.9265 -1.9946 -1.9946 55000000.0000 -2.2510 -2.2510 PRESSURE: 1017000 -0.898412 -0.0483783 -0.608654 -0.0483783 -6.40724 -0.388556 -0.608654 -0.388556 0.1236 GPRESSURE: 1017000 -0.898412 -0.0483783 -0.608654 -0.0483783 -6.40724 -0.388556 -0.608654 -0.388556 0.1236 PRESSAVG: 1017000 -0.0772945 -0.371706 0.0773537 -0.371706 -7.14783 0.0607517 0.0773537 0.0607517 0.0313752 GPRESSAVG: 1017000 -0.0772945 -0.371706 0.0773537 -0.371706 -7.14783 0.0607517 0.0773537 0.0607517 0.0313752 ENERGY: 1017000 2402.1202 710.1633 0.0000 0.0000 -58018.7212 -34088.4566 0.0000 0.0000 1722.9411 -87271.9532 316.5474 -87276.8380 -87228.0502 309.7672 -2.3940 -2.3940 55000000.0000 -2.3979 -2.3979 PRESSURE: 1018000 -0.247897 0.525903 -0.701315 0.525903 -6.59802 -0.668015 -0.701315 -0.668015 -0.524352 GPRESSURE: 1018000 -0.247897 0.525903 -0.701315 0.525903 -6.59802 -0.668015 -0.701315 -0.668015 -0.524352 PRESSAVG: 1018000 -0.300629 -0.118182 0.000940501 -0.118182 -6.85469 -0.172296 0.000940501 -0.172296 -0.44536 GPRESSAVG: 1018000 -0.300629 -0.118182 0.000940501 -0.118182 -6.85469 -0.172296 0.000940501 -0.172296 -0.44536 ENERGY: 1018000 2487.9210 706.6237 0.0000 0.0000 -58079.1948 -34067.7822 0.0000 0.0000 1641.5013 -87310.9310 301.5849 -87297.9395 -87320.3350 309.5929 -2.4568 -2.4568 55000000.0000 -2.5336 -2.5336 PRESSURE: 1019000 0.257909 0.686425 0.710388 0.686425 -6.37683 0.38511 0.710388 0.38511 0.135559 GPRESSURE: 1019000 0.257909 0.686425 0.710388 0.686425 -6.37683 0.38511 0.710388 0.38511 0.135559 PRESSAVG: 1019000 0.16192 -0.210114 -0.145716 -0.210114 -6.7918 -0.188432 -0.145716 -0.188432 0.214234 GPRESSAVG: 1019000 0.16192 -0.210114 -0.145716 -0.210114 -6.7918 -0.188432 -0.145716 -0.188432 0.214234 ENERGY: 1019000 2449.2307 716.0219 0.0000 0.0000 -58040.4779 -34013.4605 0.0000 0.0000 1734.6745 -87154.0113 318.7032 -87147.0718 -87147.3568 310.0106 -1.9945 -1.9945 55000000.0000 -2.1385 -2.1385 PRESSURE: 1020000 -0.315101 0.278324 1.15955 0.278324 -7.5979 0.0981343 1.15955 0.0981343 0.872478 GPRESSURE: 1020000 -0.315101 0.278324 1.15955 0.278324 -7.5979 0.0981343 1.15955 0.0981343 0.872478 PRESSAVG: 1020000 0.0254181 -0.185226 0.00852535 -0.185226 -6.94204 0.162327 0.00852535 0.162327 0.111403 GPRESSAVG: 1020000 0.0254181 -0.185226 0.00852535 -0.185226 -6.94204 0.162327 0.00852535 0.162327 0.111403 TIMING: 1020000 CPU: 12124.8, 0.0119443/step Wall: 12257.4, 0.0120455/step, 163.888 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1020000 2450.2355 677.9163 0.0000 0.0000 -57971.5379 -34173.7475 0.0000 0.0000 1711.2296 -87305.9040 314.3957 -87296.7374 -87304.3789 310.5565 -2.3468 -2.3468 55000000.0000 -2.2684 -2.2684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1020000 WRITING COORDINATES TO DCD FILE AT STEP 1020000 WRITING COORDINATES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1020000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1021000 -1.31938 -0.749104 -0.345876 -0.749104 -7.65309 -0.340042 -0.345876 -0.340042 0.58605 GPRESSURE: 1021000 -1.31938 -0.749104 -0.345876 -0.749104 -7.65309 -0.340042 -0.345876 -0.340042 0.58605 PRESSAVG: 1021000 -0.0584296 -0.235751 -0.124413 -0.235751 -7.30176 -0.0164945 -0.124413 -0.0164945 0.0370682 GPRESSAVG: 1021000 -0.0584296 -0.235751 -0.124413 -0.235751 -7.30176 -0.0164945 -0.124413 -0.0164945 0.0370682 ENERGY: 1021000 2453.4209 733.1748 0.0000 0.0000 -58013.2777 -34101.8372 0.0000 0.0000 1700.7694 -87227.7498 312.4739 -87221.5839 -87217.9425 310.4966 -2.7955 -2.7955 55000000.0000 -2.4410 -2.4410 PRESSURE: 1022000 -0.551289 -0.115649 0.449783 -0.115649 -7.39899 -0.0970851 0.449783 -0.0970851 -0.936601 GPRESSURE: 1022000 -0.551289 -0.115649 0.449783 -0.115649 -7.39899 -0.0970851 0.449783 -0.0970851 -0.936601 PRESSAVG: 1022000 -0.894869 -0.29785 -0.339794 -0.29785 -7.41828 0.0509876 -0.339794 0.0509876 0.0922854 GPRESSAVG: 1022000 -0.894869 -0.29785 -0.339794 -0.29785 -7.41828 0.0509876 -0.339794 0.0509876 0.0922854 ENERGY: 1022000 2492.7450 736.3456 0.0000 0.0000 -57966.5456 -34196.0918 0.0000 0.0000 1690.6833 -87242.8636 310.6209 -87241.7720 -87219.5060 309.4891 -2.9623 -2.9623 55000000.0000 -2.7403 -2.7403 PRESSURE: 1023000 -2.44511 -0.205372 0.157149 -0.205372 -6.71599 0.420694 0.157149 0.420694 1.4167 GPRESSURE: 1023000 -2.44511 -0.205372 0.157149 -0.205372 -6.71599 0.420694 0.157149 0.420694 1.4167 PRESSAVG: 1023000 -0.758476 -0.250486 0.0649334 -0.250486 -7.28796 0.099031 0.0649334 0.099031 0.106933 GPRESSAVG: 1023000 -0.758476 -0.250486 0.0649334 -0.250486 -7.28796 0.099031 0.0649334 0.099031 0.106933 ENERGY: 1023000 2480.3366 708.1124 0.0000 0.0000 -58039.0553 -34100.6051 0.0000 0.0000 1657.4159 -87293.7954 304.5088 -87279.3489 -87307.9523 310.0020 -2.5815 -2.5815 55000000.0000 -2.6465 -2.6465 PRESSURE: 1024000 -0.287853 -0.350231 -0.894148 -0.350231 -7.30914 0.817809 -0.894148 0.817809 -1.36494 GPRESSURE: 1024000 -0.287853 -0.350231 -0.894148 -0.350231 -7.30914 0.817809 -0.894148 0.817809 -1.36494 PRESSAVG: 1024000 -0.289286 -0.131189 -0.416006 -0.131189 -7.06009 -0.0592088 -0.416006 -0.0592088 0.0452896 GPRESSAVG: 1024000 -0.289286 -0.131189 -0.416006 -0.131189 -7.06009 -0.0592088 -0.416006 -0.0592088 0.0452896 ENERGY: 1024000 2434.1565 706.0153 0.0000 0.0000 -57957.5566 -34176.3048 0.0000 0.0000 1713.9736 -87279.7160 314.8999 -87273.8655 -87264.2245 309.9106 -2.9873 -2.9873 55000000.0000 -2.4347 -2.4347 PRESSURE: 1025000 -1.69046 0.504526 -0.373227 0.504526 -7.33617 0.269109 -0.373227 0.269109 -1.00324 GPRESSURE: 1025000 -1.69046 0.504526 -0.373227 0.504526 -7.33617 0.269109 -0.373227 0.269109 -1.00324 PRESSAVG: 1025000 -0.855458 0.15314 -0.0948617 0.15314 -7.31127 0.230545 -0.0948617 0.230545 -0.300277 GPRESSAVG: 1025000 -0.855458 0.15314 -0.0948617 0.15314 -7.31127 0.230545 -0.0948617 0.230545 -0.300277 ENERGY: 1025000 2420.4531 718.4463 0.0000 0.0000 -57972.0232 -34184.1383 0.0000 0.0000 1646.4472 -87370.8149 302.4936 -87367.1186 -87352.6596 309.1094 -3.3433 -3.3433 55000000.0000 -2.8223 -2.8223 PRESSURE: 1026000 0.801894 0.572705 0.711821 0.572705 -7.54586 -0.176476 0.711821 -0.176476 0.0374092 GPRESSURE: 1026000 0.801894 0.572705 0.711821 0.572705 -7.54586 -0.176476 0.711821 -0.176476 0.0374092 PRESSAVG: 1026000 -0.453423 -0.0883559 -0.11128 -0.0883559 -7.60645 0.0103091 -0.11128 0.0103091 0.0836157 GPRESSAVG: 1026000 -0.453423 -0.0883559 -0.11128 -0.0883559 -7.60645 0.0103091 -0.11128 0.0103091 0.0836157 ENERGY: 1026000 2399.3394 735.5844 0.0000 0.0000 -57973.5101 -34195.2291 0.0000 0.0000 1715.8760 -87317.9394 315.2494 -87313.5193 -87300.3335 310.6269 -2.2355 -2.2355 55000000.0000 -2.6588 -2.6588 PRESSURE: 1027000 0.752461 -0.305079 0.374558 -0.305079 -7.09996 -0.418571 0.374558 -0.418571 0.0246535 GPRESSURE: 1027000 0.752461 -0.305079 0.374558 -0.305079 -7.09996 -0.418571 0.374558 -0.418571 0.0246535 PRESSAVG: 1027000 -0.42403 -0.252906 0.124163 -0.252906 -6.91238 -0.190432 0.124163 -0.190432 -0.226166 GPRESSAVG: 1027000 -0.42403 -0.252906 0.124163 -0.252906 -6.91238 -0.190432 0.124163 -0.190432 -0.226166 ENERGY: 1027000 2388.8723 691.1850 0.0000 0.0000 -57918.3266 -34134.1764 0.0000 0.0000 1626.1531 -87346.2927 298.7650 -87328.9861 -87366.1574 310.5448 -2.1076 -2.1076 55000000.0000 -2.5209 -2.5209 PRESSURE: 1028000 -1.40346 0.0421206 -0.48153 0.0421206 -7.42344 -0.204692 -0.48153 -0.204692 1.36936 GPRESSURE: 1028000 -1.40346 0.0421206 -0.48153 0.0421206 -7.42344 -0.204692 -0.48153 -0.204692 1.36936 PRESSAVG: 1028000 -0.235137 -0.225749 -0.0257682 -0.225749 -7.26911 -0.177082 -0.0257682 -0.177082 -0.0865453 GPRESSAVG: 1028000 -0.235137 -0.225749 -0.0257682 -0.225749 -7.26911 -0.177082 -0.0257682 -0.177082 -0.0865453 ENERGY: 1028000 2461.7819 706.0139 0.0000 0.0000 -58064.4315 -34108.5983 0.0000 0.0000 1659.8797 -87345.3541 304.9615 -87336.8577 -87337.7007 309.8919 -2.4858 -2.4858 55000000.0000 -2.5303 -2.5303 PRESSURE: 1029000 0.525838 -0.639563 -0.715737 -0.639563 -7.27319 0.573447 -0.715737 0.573447 0.0885446 GPRESSURE: 1029000 0.525838 -0.639563 -0.715737 -0.639563 -7.27319 0.573447 -0.715737 0.573447 0.0885446 PRESSAVG: 1029000 -0.124836 -0.14708 0.1276 -0.14708 -7.07482 0.0893842 0.1276 0.0893842 -0.0798691 GPRESSAVG: 1029000 -0.124836 -0.14708 0.1276 -0.14708 -7.07482 0.0893842 0.1276 0.0893842 -0.0798691 ENERGY: 1029000 2473.3658 697.8569 0.0000 0.0000 -57977.4042 -34149.4793 0.0000 0.0000 1741.9546 -87213.7062 320.0407 -87210.6971 -87194.1897 311.0015 -2.2196 -2.2196 55000000.0000 -2.4265 -2.4265 PRESSURE: 1030000 -0.281742 -0.288694 -0.06798 -0.288694 -6.81721 -0.63958 -0.06798 -0.63958 -2.33099 GPRESSURE: 1030000 -0.281742 -0.288694 -0.06798 -0.288694 -6.81721 -0.63958 -0.06798 -0.63958 -2.33099 PRESSAVG: 1030000 0.0779104 -0.226998 -0.0560336 -0.226998 -6.70921 0.0995484 -0.0560336 0.0995484 0.348583 GPRESSAVG: 1030000 0.0779104 -0.226998 -0.0560336 -0.226998 -6.70921 0.0995484 -0.0560336 0.0995484 0.348583 TIMING: 1030000 CPU: 12244.4, 0.0119589/step Wall: 12378.3, 0.0120883/step, 164.438 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1030000 2436.4229 710.5233 0.0000 0.0000 -57920.9754 -34191.8577 0.0000 0.0000 1730.2504 -87235.6366 317.8903 -87223.9061 -87240.8604 310.5608 -3.1433 -3.1433 55000000.0000 -2.0942 -2.0942 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING COORDINATES TO DCD FILE AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1031000 0.804611 -0.0575386 -0.61255 -0.0575386 -7.64288 0.488408 -0.61255 0.488408 -0.943479 GPRESSURE: 1031000 0.804611 -0.0575386 -0.61255 -0.0575386 -7.64288 0.488408 -0.61255 0.488408 -0.943479 PRESSAVG: 1031000 -0.120833 -0.517776 -0.213026 -0.517776 -7.32236 -0.0496503 -0.213026 -0.0496503 -0.0205294 GPRESSAVG: 1031000 -0.120833 -0.517776 -0.213026 -0.517776 -7.32236 -0.0496503 -0.213026 -0.0496503 -0.0205294 ENERGY: 1031000 2398.4870 716.2957 0.0000 0.0000 -57959.3243 -34169.6706 0.0000 0.0000 1707.5443 -87306.6679 313.7186 -87297.6695 -87303.0573 309.8733 -2.5939 -2.5939 55000000.0000 -2.4879 -2.4879 PRESSURE: 1032000 -1.19888 -0.316485 -0.0801751 -0.316485 -6.85801 -0.0712033 -0.0801751 -0.0712033 0.107622 GPRESSURE: 1032000 -1.19888 -0.316485 -0.0801751 -0.316485 -6.85801 -0.0712033 -0.0801751 -0.0712033 0.107622 PRESSAVG: 1032000 -0.433923 -0.198142 -0.105349 -0.198142 -7.42946 -0.0934858 -0.105349 -0.0934858 0.0310225 GPRESSAVG: 1032000 -0.433923 -0.198142 -0.105349 -0.198142 -7.42946 -0.0934858 -0.105349 -0.0934858 0.0310225 ENERGY: 1032000 2435.4190 684.3240 0.0000 0.0000 -57896.2428 -34153.7265 0.0000 0.0000 1620.3654 -87309.8610 297.7017 -87299.4680 -87309.9017 310.0828 -2.6498 -2.6498 55000000.0000 -2.6108 -2.6108 PRESSURE: 1033000 -2.2961 -0.680527 -0.300755 -0.680527 -7.77756 -0.00181587 -0.300755 -0.00181587 -0.0981972 GPRESSURE: 1033000 -2.2961 -0.680527 -0.300755 -0.680527 -7.77756 -0.00181587 -0.300755 -0.00181587 -0.0981972 PRESSAVG: 1033000 -1.03942 -0.198965 0.123055 -0.198965 -7.40904 0.00497467 0.123055 0.00497467 0.126137 GPRESSAVG: 1033000 -1.03942 -0.198965 0.123055 -0.198965 -7.40904 0.00497467 0.123055 0.00497467 0.126137 ENERGY: 1033000 2444.1678 731.5325 0.0000 0.0000 -57962.0643 -34184.7623 0.0000 0.0000 1651.4159 -87319.7104 303.4064 -87311.9381 -87311.3888 310.2219 -3.3906 -3.3906 55000000.0000 -2.7741 -2.7741 PRESSURE: 1034000 -1.26022 0.329365 -0.334794 0.329365 -8.30857 -0.420025 -0.334794 -0.420025 0.096496 GPRESSURE: 1034000 -1.26022 0.329365 -0.334794 0.329365 -8.30857 -0.420025 -0.334794 -0.420025 0.096496 PRESSAVG: 1034000 -1.04851 -0.247744 -0.0707695 -0.247744 -7.49356 0.00713843 -0.0707695 0.00713843 -0.352937 GPRESSAVG: 1034000 -1.04851 -0.247744 -0.0707695 -0.247744 -7.49356 0.00713843 -0.0707695 0.00713843 -0.352937 ENERGY: 1034000 2433.4609 723.6511 0.0000 0.0000 -57911.6643 -34198.3676 0.0000 0.0000 1671.6100 -87281.3098 307.1166 -87275.6657 -87269.2414 309.2960 -3.1574 -3.1574 55000000.0000 -2.9650 -2.9650 PRESSURE: 1035000 0.622038 -0.100234 0.39545 -0.100234 -6.4319 -0.218861 0.39545 -0.218861 0.700984 GPRESSURE: 1035000 0.622038 -0.100234 0.39545 -0.100234 -6.4319 -0.218861 0.39545 -0.218861 0.700984 PRESSAVG: 1035000 -0.514039 -0.135492 -0.0146345 -0.135492 -7.18647 0.133693 -0.0146345 0.133693 0.402828 GPRESSAVG: 1035000 -0.514039 -0.135492 -0.0146345 -0.135492 -7.18647 0.133693 -0.0146345 0.133693 0.402828 ENERGY: 1035000 2460.9378 701.4241 0.0000 0.0000 -58090.2688 -34046.5209 0.0000 0.0000 1718.9902 -87255.4376 315.8216 -87255.2612 -87227.7651 310.3355 -1.7030 -1.7030 55000000.0000 -2.4326 -2.4326 PRESSURE: 1036000 -0.591159 -0.283581 -0.238183 -0.283581 -8.07011 0.301656 -0.238183 0.301656 -1.6306 GPRESSURE: 1036000 -0.591159 -0.283581 -0.238183 -0.283581 -8.07011 0.301656 -0.238183 0.301656 -1.6306 PRESSAVG: 1036000 -0.182923 0.0358692 0.0993717 0.0358692 -7.12131 -0.0934152 0.0993717 -0.0934152 0.0552416 GPRESSAVG: 1036000 -0.182923 0.0358692 0.0993717 0.0358692 -7.12131 -0.0934152 0.0993717 -0.0934152 0.0552416 ENERGY: 1036000 2458.9460 726.9986 0.0000 0.0000 -57956.1176 -34219.8679 0.0000 0.0000 1632.0720 -87357.9688 299.8525 -87342.6208 -87372.0727 309.1652 -3.4306 -3.4306 55000000.0000 -2.4163 -2.4163 PRESSURE: 1037000 1.09318 0.475765 0.37244 0.475765 -6.69652 0.346333 0.37244 0.346333 1.30923 GPRESSURE: 1037000 1.09318 0.475765 0.37244 0.475765 -6.69652 0.346333 0.37244 0.346333 1.30923 PRESSAVG: 1037000 -0.349883 -0.306174 -0.0168053 -0.306174 -7.02745 -0.0760516 -0.0168053 -0.0760516 -0.104321 GPRESSAVG: 1037000 -0.349883 -0.306174 -0.0168053 -0.306174 -7.02745 -0.0760516 -0.0168053 -0.0760516 -0.104321 ENERGY: 1037000 2429.1159 698.9135 0.0000 0.0000 -57987.3656 -34112.3860 0.0000 0.0000 1693.7126 -87278.0096 311.1774 -87274.3662 -87259.7045 310.5660 -1.4314 -1.4314 55000000.0000 -2.4939 -2.4939 PRESSURE: 1038000 0.635128 0.0764513 0.509399 0.0764513 -6.97411 0.55616 0.509399 0.55616 0.944841 GPRESSURE: 1038000 0.635128 0.0764513 0.509399 0.0764513 -6.97411 0.55616 0.509399 0.55616 0.944841 PRESSAVG: 1038000 0.0107247 0.024617 0.195589 0.024617 -6.91823 -0.0640467 0.195589 -0.0640467 0.00649721 GPRESSAVG: 1038000 0.0107247 0.024617 0.195589 0.024617 -6.91823 -0.0640467 0.195589 -0.0640467 0.00649721 ENERGY: 1038000 2421.8645 699.4919 0.0000 0.0000 -58027.3134 -34094.4612 0.0000 0.0000 1643.2343 -87357.1839 301.9033 -87344.5528 -87361.8826 310.0417 -1.7980 -1.7980 55000000.0000 -2.3003 -2.3003 PRESSURE: 1039000 0.779538 0.0336796 0.207635 0.0336796 -7.95487 -0.72079 0.207635 -0.72079 -1.51022 GPRESSURE: 1039000 0.779538 0.0336796 0.207635 0.0336796 -7.95487 -0.72079 0.207635 -0.72079 -1.51022 PRESSAVG: 1039000 0.270857 -0.139198 -0.111611 -0.139198 -6.87106 0.256476 -0.111611 0.256476 0.0185834 GPRESSAVG: 1039000 0.270857 -0.139198 -0.111611 -0.139198 -6.87106 0.256476 -0.111611 0.256476 0.0185834 ENERGY: 1039000 2457.6762 736.6758 0.0000 0.0000 -57995.7630 -34168.9167 0.0000 0.0000 1653.1722 -87317.1555 303.7291 -87305.0632 -87323.4043 309.5338 -2.8952 -2.8952 55000000.0000 -2.1939 -2.1939 PRESSURE: 1040000 -0.94416 -0.37791 -1.09559 -0.37791 -8.56319 -0.178439 -1.09559 -0.178439 -1.07333 GPRESSURE: 1040000 -0.94416 -0.37791 -1.09559 -0.37791 -8.56319 -0.178439 -1.09559 -0.178439 -1.07333 PRESSAVG: 1040000 -0.42796 -0.0713208 -0.164793 -0.0713208 -7.17018 -0.204416 -0.164793 -0.204416 -0.485475 GPRESSAVG: 1040000 -0.42796 -0.0713208 -0.164793 -0.0713208 -7.17018 -0.204416 -0.164793 -0.204416 -0.485475 TIMING: 1040000 CPU: 12363.9, 0.0119571/step Wall: 12498.9, 0.0120593/step, 164.009 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1040000 2457.6330 718.0804 0.0000 0.0000 -57971.8488 -34250.5945 0.0000 0.0000 1667.1732 -87379.5567 306.3015 -87374.2645 -87364.0849 309.5283 -3.5269 -3.5269 55000000.0000 -2.6945 -2.6945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 WRITING COORDINATES TO DCD FILE AT STEP 1040000 WRITING COORDINATES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1041000 0.156213 -0.496613 0.301734 -0.496613 -7.80448 -1.07809 0.301734 -1.07809 0.0405054 GPRESSURE: 1041000 0.156213 -0.496613 0.301734 -0.496613 -7.80448 -1.07809 0.301734 -1.07809 0.0405054 PRESSAVG: 1041000 -0.410966 -0.229032 0.101305 -0.229032 -7.64614 -0.183479 0.101305 -0.183479 -0.202786 GPRESSAVG: 1041000 -0.410966 -0.229032 0.101305 -0.229032 -7.64614 -0.183479 0.101305 -0.183479 -0.202786 ENERGY: 1041000 2389.7601 725.6482 0.0000 0.0000 -57961.6368 -34115.2118 0.0000 0.0000 1711.0373 -87250.4031 314.3604 -87253.2713 -87213.5084 310.1976 -2.5359 -2.5359 55000000.0000 -2.7533 -2.7533 PRESSURE: 1042000 -1.01843 -0.0632774 1.47572 -0.0632774 -7.15483 0.436511 1.47572 0.436511 0.585441 GPRESSURE: 1042000 -1.01843 -0.0632774 1.47572 -0.0632774 -7.15483 0.436511 1.47572 0.436511 0.585441 PRESSAVG: 1042000 -0.451833 -0.533826 0.0980151 -0.533826 -7.38609 -0.121347 0.0980151 -0.121347 0.223265 GPRESSAVG: 1042000 -0.451833 -0.533826 0.0980151 -0.533826 -7.38609 -0.121347 0.0980151 -0.121347 0.223265 ENERGY: 1042000 2375.3238 699.0740 0.0000 0.0000 -57931.0040 -34141.4662 0.0000 0.0000 1679.8012 -87318.2713 308.6215 -87311.0674 -87310.3410 309.7615 -2.5293 -2.5293 55000000.0000 -2.5382 -2.5382 PRESSURE: 1043000 -0.904294 -0.513868 0.366697 -0.513868 -7.64712 1.23756 0.366697 1.23756 -0.237353 GPRESSURE: 1043000 -0.904294 -0.513868 0.366697 -0.513868 -7.64712 1.23756 0.366697 1.23756 -0.237353 PRESSAVG: 1043000 -0.584738 -0.456572 0.154636 -0.456572 -7.51244 0.439039 0.154636 0.439039 -0.254089 GPRESSAVG: 1043000 -0.584738 -0.456572 0.154636 -0.456572 -7.51244 0.439039 0.154636 0.439039 -0.254089 ENERGY: 1043000 2438.3212 732.5478 0.0000 0.0000 -57965.0527 -34172.5831 0.0000 0.0000 1675.1964 -87291.5703 307.7755 -87283.9899 -87283.6579 309.7490 -2.9296 -2.9296 55000000.0000 -2.7838 -2.7838 PRESSURE: 1044000 -0.284527 -0.865552 0.942074 -0.865552 -9.6222 -0.00972614 0.942074 -0.00972614 -0.895464 GPRESSURE: 1044000 -0.284527 -0.865552 0.942074 -0.865552 -9.6222 -0.00972614 0.942074 -0.00972614 -0.895464 PRESSAVG: 1044000 -0.806413 -0.470879 0.165831 -0.470879 -7.1913 0.347779 0.165831 0.347779 -0.406571 GPRESSAVG: 1044000 -0.806413 -0.470879 0.165831 -0.470879 -7.1913 0.347779 0.165831 0.347779 -0.406571 ENERGY: 1044000 2471.9672 723.4426 0.0000 0.0000 -58031.6527 -34122.5344 0.0000 0.0000 1716.3461 -87242.4312 315.3358 -87235.2262 -87233.5539 309.7666 -3.6007 -3.6007 55000000.0000 -2.8014 -2.8014 PRESSURE: 1045000 -0.296543 -0.36989 0.314819 -0.36989 -6.80133 0.0157743 0.314819 0.0157743 -1.01023 GPRESSURE: 1045000 -0.296543 -0.36989 0.314819 -0.36989 -6.80133 0.0157743 0.314819 0.0157743 -1.01023 PRESSAVG: 1045000 -0.11907 -0.191241 0.125185 -0.191241 -7.45428 0.149661 0.125185 0.149661 -0.302221 GPRESSAVG: 1045000 -0.11907 -0.191241 0.125185 -0.191241 -7.45428 0.149661 0.125185 0.149661 -0.302221 ENERGY: 1045000 2445.4745 706.1499 0.0000 0.0000 -57883.0094 -34138.2287 0.0000 0.0000 1729.8135 -87139.8003 317.8101 -87135.9736 -87125.4477 309.9345 -2.7027 -2.7027 55000000.0000 -2.6252 -2.6252 PRESSURE: 1046000 0.474259 -0.357868 -0.0350407 -0.357868 -7.93418 0.155387 -0.0350407 0.155387 -1.4314 GPRESSURE: 1046000 0.474259 -0.357868 -0.0350407 -0.357868 -7.93418 0.155387 -0.0350407 0.155387 -1.4314 PRESSAVG: 1046000 0.504471 0.122256 0.310966 0.122256 -7.20632 0.189996 0.310966 0.189996 -0.0189536 GPRESSAVG: 1046000 0.504471 0.122256 0.310966 0.122256 -7.20632 0.189996 0.310966 0.189996 -0.0189536 ENERGY: 1046000 2394.6156 702.6291 0.0000 0.0000 -57905.1068 -34153.6182 0.0000 0.0000 1705.2018 -87256.2786 313.2883 -87248.5058 -87250.3428 309.7078 -2.9638 -2.9638 55000000.0000 -2.2403 -2.2403 PRESSURE: 1047000 -0.902079 0.337311 0.177419 0.337311 -7.2321 0.0804925 0.177419 0.0804925 -0.44 GPRESSURE: 1047000 -0.902079 0.337311 0.177419 0.337311 -7.2321 0.0804925 0.177419 0.0804925 -0.44 PRESSAVG: 1047000 0.858132 0.025984 0.399107 0.025984 -6.69308 0.0132359 0.399107 0.0132359 0.53833 GPRESSAVG: 1047000 0.858132 0.025984 0.399107 0.025984 -6.69308 0.0132359 0.399107 0.0132359 0.53833 ENERGY: 1047000 2425.9059 730.2045 0.0000 0.0000 -57994.3069 -34153.5428 0.0000 0.0000 1695.5800 -87296.1593 311.5205 -87296.2596 -87265.4390 310.3660 -2.8581 -2.8581 55000000.0000 -1.7655 -1.7655 PRESSURE: 1048000 0.0555372 0.238976 -0.815609 0.238976 -7.12106 1.12488 -0.815609 1.12488 -1.71869 GPRESSURE: 1048000 0.0555372 0.238976 -0.815609 0.238976 -7.12106 1.12488 -0.815609 1.12488 -1.71869 PRESSAVG: 1048000 0.26031 0.27326 -0.417583 0.27326 -6.78572 0.0360017 -0.417583 0.0360017 0.0741883 GPRESSAVG: 1048000 0.26031 0.27326 -0.417583 0.27326 -6.78572 0.0360017 -0.417583 0.0360017 0.0741883 ENERGY: 1048000 2453.7411 703.8502 0.0000 0.0000 -58032.8571 -34120.4826 0.0000 0.0000 1704.5587 -87291.1896 313.1701 -87285.1540 -87278.3309 310.2969 -2.9281 -2.9281 55000000.0000 -2.1504 -2.1504 PRESSURE: 1049000 -0.90102 -0.723639 -0.852148 -0.723639 -7.47541 0.200504 -0.852148 0.200504 -0.622102 GPRESSURE: 1049000 -0.90102 -0.723639 -0.852148 -0.723639 -7.47541 0.200504 -0.852148 0.200504 -0.622102 PRESSAVG: 1049000 -0.1792 0.215329 -0.280571 0.215329 -7.08922 0.281923 -0.280571 0.281923 -0.0292607 GPRESSAVG: 1049000 -0.1792 0.215329 -0.280571 0.215329 -7.08922 0.281923 -0.280571 0.281923 -0.0292607 ENERGY: 1049000 2529.8203 709.8628 0.0000 0.0000 -57981.4785 -34199.0595 0.0000 0.0000 1665.0454 -87275.8095 305.9105 -87268.9296 -87266.8006 309.4898 -2.9995 -2.9995 55000000.0000 -2.4326 -2.4326 PRESSURE: 1050000 0.866269 -0.554132 0.919169 -0.554132 -6.95457 -0.574913 0.919169 -0.574913 -0.307878 GPRESSURE: 1050000 0.866269 -0.554132 0.919169 -0.554132 -6.95457 -0.574913 0.919169 -0.574913 -0.307878 PRESSAVG: 1050000 0.426284 -0.132701 0.32757 -0.132701 -6.71093 0.0200246 0.32757 0.0200246 -0.0338856 GPRESSAVG: 1050000 0.426284 -0.132701 0.32757 -0.132701 -6.71093 0.0200246 0.32757 0.0200246 -0.0338856 TIMING: 1050000 CPU: 12483.8, 0.0119805/step Wall: 12620, 0.0121078/step, 164.636 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1050000 2468.0088 708.6810 0.0000 0.0000 -57958.3494 -34232.4998 0.0000 0.0000 1726.2267 -87287.9327 317.1511 -87289.0018 -87255.4185 310.6847 -2.1321 -2.1321 55000000.0000 -2.1062 -2.1062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 WRITING COORDINATES TO DCD FILE AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1051000 -1.57325 -0.52064 -0.495246 -0.52064 -8.0789 0.327748 -0.495246 0.327748 -1.3306 GPRESSURE: 1051000 -1.57325 -0.52064 -0.495246 -0.52064 -8.0789 0.327748 -0.495246 0.327748 -1.3306 PRESSAVG: 1051000 0.14463 -0.260665 0.188571 -0.260665 -7.10863 -0.269629 0.188571 -0.269629 0.114809 GPRESSAVG: 1051000 0.14463 -0.260665 0.188571 -0.260665 -7.10863 -0.269629 0.188571 -0.269629 0.114809 ENERGY: 1051000 2413.3201 726.0288 0.0000 0.0000 -57893.4935 -34262.2203 0.0000 0.0000 1708.5460 -87307.8189 313.9027 -87302.1639 -87295.3682 310.3490 -3.6609 -3.6609 55000000.0000 -2.2831 -2.2831 PRESSURE: 1052000 -0.622304 0.800827 0.0648542 0.800827 -6.74845 0.459707 0.0648542 0.459707 -0.0972129 GPRESSURE: 1052000 -0.622304 0.800827 0.0648542 0.800827 -6.74845 0.459707 0.0648542 0.459707 -0.0972129 PRESSAVG: 1052000 -0.289893 -0.0744658 -0.0296146 -0.0744658 -7.15841 -0.152601 -0.0296146 -0.152601 -0.0639605 GPRESSAVG: 1052000 -0.289893 -0.0744658 -0.0296146 -0.0744658 -7.15841 -0.152601 -0.0296146 -0.152601 -0.0639605 ENERGY: 1052000 2513.1587 705.7294 0.0000 0.0000 -57978.2277 -34199.5260 0.0000 0.0000 1695.5948 -87263.2708 311.5232 -87258.7643 -87248.5836 309.5189 -2.4893 -2.4893 55000000.0000 -2.5041 -2.5041 PRESSURE: 1053000 -0.239504 0.0483677 0.605713 0.0483677 -7.50169 -0.138636 0.605713 -0.138636 0.453511 GPRESSURE: 1053000 -0.239504 0.0483677 0.605713 0.0483677 -7.50169 -0.138636 0.605713 -0.138636 0.453511 PRESSAVG: 1053000 0.106011 0.131289 0.12321 0.131289 -7.04886 0.0294785 0.12321 0.0294785 0.194225 GPRESSAVG: 1053000 0.106011 0.131289 0.12321 0.131289 -7.04886 0.0294785 0.12321 0.0294785 0.194225 ENERGY: 1053000 2438.7407 713.7864 0.0000 0.0000 -57986.8639 -34134.1496 0.0000 0.0000 1707.3007 -87261.1858 313.6739 -87255.1328 -87250.9224 310.2396 -2.4292 -2.4292 55000000.0000 -2.2495 -2.2495 PRESSURE: 1054000 -0.781777 0.13607 0.620949 0.13607 -7.43729 0.444679 0.620949 0.444679 0.51056 GPRESSURE: 1054000 -0.781777 0.13607 0.620949 0.13607 -7.43729 0.444679 0.620949 0.444679 0.51056 PRESSAVG: 1054000 -0.255727 0.376949 0.0567775 0.376949 -7.4925 -0.0460598 0.0567775 -0.0460598 0.0151474 GPRESSAVG: 1054000 -0.255727 0.376949 0.0567775 0.376949 -7.4925 -0.0460598 0.0567775 -0.0460598 0.0151474 ENERGY: 1054000 2388.4732 692.6987 0.0000 0.0000 -57953.7307 -34151.3994 0.0000 0.0000 1698.7775 -87325.1807 312.1080 -87319.4060 -87312.1253 309.7759 -2.5695 -2.5695 55000000.0000 -2.5777 -2.5777 PRESSURE: 1055000 0.0328575 0.206166 -0.734576 0.206166 -8.58285 0.723182 -0.734576 0.723182 1.09119 GPRESSURE: 1055000 0.0328575 0.206166 -0.734576 0.206166 -8.58285 0.723182 -0.734576 0.723182 1.09119 PRESSAVG: 1055000 -0.0693988 0.550859 -0.215649 0.550859 -7.1768 0.317706 -0.215649 0.317706 0.0541842 GPRESSAVG: 1055000 -0.0693988 0.550859 -0.215649 0.550859 -7.1768 0.317706 -0.215649 0.317706 0.0541842 ENERGY: 1055000 2475.2085 712.7217 0.0000 0.0000 -57955.4240 -34213.6307 0.0000 0.0000 1682.3580 -87298.7665 309.0913 -87285.8695 -87307.9602 309.6177 -2.4863 -2.4863 55000000.0000 -2.3973 -2.3973 PRESSURE: 1056000 0.362016 -0.413697 -0.095696 -0.413697 -7.55876 -0.562628 -0.095696 -0.562628 0.250039 GPRESSURE: 1056000 0.362016 -0.413697 -0.095696 -0.413697 -7.55876 -0.562628 -0.095696 -0.562628 0.250039 PRESSAVG: 1056000 0.0501523 0.401344 0.0857983 0.401344 -7.4614 0.050238 0.0857983 0.050238 -0.221654 GPRESSAVG: 1056000 0.0501523 0.401344 0.0857983 0.401344 -7.4614 0.050238 0.0857983 0.050238 -0.221654 ENERGY: 1056000 2502.5706 719.0592 0.0000 0.0000 -57991.7418 -34163.4593 0.0000 0.0000 1696.2933 -87237.2780 311.6516 -87232.4625 -87221.9167 310.4798 -2.3156 -2.3156 55000000.0000 -2.5443 -2.5443 PRESSURE: 1057000 -0.348065 0.366496 -0.236583 0.366496 -7.3141 -0.267892 -0.236583 -0.267892 1.00809 GPRESSURE: 1057000 -0.348065 0.366496 -0.236583 0.366496 -7.3141 -0.267892 -0.236583 -0.267892 1.00809 PRESSAVG: 1057000 -0.436015 0.477676 -0.280899 0.477676 -7.45172 0.0340773 -0.280899 0.0340773 0.00199306 GPRESSAVG: 1057000 -0.436015 0.477676 -0.280899 0.477676 -7.45172 0.0340773 -0.280899 0.0340773 0.00199306 ENERGY: 1057000 2459.3388 675.4998 0.0000 0.0000 -57981.6765 -34166.9723 0.0000 0.0000 1648.2478 -87365.5624 302.8244 -87356.4658 -87362.0618 309.6281 -2.2180 -2.2180 55000000.0000 -2.6286 -2.6286 PRESSURE: 1058000 -1.4818 0.236575 0.606882 0.236575 -6.94514 -0.799247 0.606882 -0.799247 -0.456336 GPRESSURE: 1058000 -1.4818 0.236575 0.606882 0.236575 -6.94514 -0.799247 0.606882 -0.799247 -0.456336 PRESSAVG: 1058000 -0.285544 0.113242 -0.0889863 0.113242 -7.33809 0.165123 -0.0889863 0.165123 0.138069 GPRESSAVG: 1058000 -0.285544 0.113242 -0.0889863 0.113242 -7.33809 0.165123 -0.0889863 0.165123 0.138069 ENERGY: 1058000 2457.5516 700.4255 0.0000 0.0000 -57944.0374 -34198.1842 0.0000 0.0000 1645.8983 -87338.3463 302.3927 -87322.5442 -87354.2608 309.9347 -2.9611 -2.9611 55000000.0000 -2.4952 -2.4952 PRESSURE: 1059000 -1.16527 0.0942046 0.561266 0.0942046 -7.11829 0.636336 0.561266 0.636336 0.382523 GPRESSURE: 1059000 -1.16527 0.0942046 0.561266 0.0942046 -7.11829 0.636336 0.561266 0.636336 0.382523 PRESSAVG: 1059000 -0.0895646 0.0812437 -0.130082 0.0812437 -7.16896 0.113847 -0.130082 0.113847 -0.0656749 GPRESSAVG: 1059000 -0.0895646 0.0812437 -0.130082 0.0812437 -7.16896 0.113847 -0.130082 0.113847 -0.0656749 ENERGY: 1059000 2431.1691 708.3238 0.0000 0.0000 -57916.9233 -34204.4882 0.0000 0.0000 1758.9274 -87222.9912 323.1590 -87219.1535 -87208.4664 310.0696 -2.6337 -2.6337 55000000.0000 -2.4414 -2.4414 PRESSURE: 1060000 0.487399 0.571453 -0.123127 0.571453 -7.87049 -0.720953 -0.123127 -0.720953 -0.248842 GPRESSURE: 1060000 0.487399 0.571453 -0.123127 0.571453 -7.87049 -0.720953 -0.123127 -0.720953 -0.248842 PRESSAVG: 1060000 -0.0964819 0.162912 -0.0195643 0.162912 -6.81514 0.0157902 -0.0195643 0.0157902 0.150283 GPRESSAVG: 1060000 -0.0964819 0.162912 -0.0195643 0.162912 -6.81514 0.0157902 -0.0195643 0.0157902 0.150283 TIMING: 1060000 CPU: 12603.3, 0.0119596/step Wall: 12740.6, 0.0120594/step, 163.944 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1060000 2416.8504 714.3595 0.0000 0.0000 -57968.2473 -34115.0912 0.0000 0.0000 1680.4859 -87271.6427 308.7473 -87260.4777 -87274.3288 309.7731 -2.5440 -2.5440 55000000.0000 -2.2538 -2.2538 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 WRITING COORDINATES TO DCD FILE AT STEP 1060000 WRITING COORDINATES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1060000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1061000 -0.101847 0.241368 -0.653496 0.241368 -7.66984 0.48527 -0.653496 0.48527 0.0306252 GPRESSURE: 1061000 -0.101847 0.241368 -0.653496 0.241368 -7.66984 0.48527 -0.653496 0.48527 0.0306252 PRESSAVG: 1061000 -0.673795 0.184917 -0.057381 0.184917 -7.15231 0.230476 -0.057381 0.230476 -0.0534723 GPRESSAVG: 1061000 -0.673795 0.184917 -0.057381 0.184917 -7.15231 0.230476 -0.057381 0.230476 -0.0534723 ENERGY: 1061000 2459.8429 730.7884 0.0000 0.0000 -58021.6991 -34096.5332 0.0000 0.0000 1669.0956 -87258.5054 306.6547 -87250.2839 -87254.3087 310.2288 -2.5804 -2.5804 55000000.0000 -2.6265 -2.6265 PRESSURE: 1062000 -0.971815 -0.215671 -0.301764 -0.215671 -7.57993 -0.398102 -0.301764 -0.398102 -0.826235 GPRESSURE: 1062000 -0.971815 -0.215671 -0.301764 -0.215671 -7.57993 -0.398102 -0.301764 -0.398102 -0.826235 PRESSAVG: 1062000 -0.497581 0.356789 -0.236913 0.356789 -6.88417 0.0511139 -0.236913 0.0511139 -0.167896 GPRESSAVG: 1062000 -0.497581 0.356789 -0.236913 0.356789 -6.88417 0.0511139 -0.236913 0.0511139 -0.167896 ENERGY: 1062000 2450.3018 730.4514 0.0000 0.0000 -58014.5756 -34139.3806 0.0000 0.0000 1710.5761 -87262.6269 314.2757 -87252.7101 -87262.8015 309.7395 -3.1260 -3.1260 55000000.0000 -2.5165 -2.5165 PRESSURE: 1063000 0.574812 0.189366 -0.24958 0.189366 -6.26761 -0.412229 -0.24958 -0.412229 -0.304248 GPRESSURE: 1063000 0.574812 0.189366 -0.24958 0.189366 -6.26761 -0.412229 -0.24958 -0.412229 -0.304248 PRESSAVG: 1063000 -0.486654 0.410255 0.0679042 0.410255 -7.28824 -0.0760348 0.0679042 -0.0760348 -0.329372 GPRESSAVG: 1063000 -0.486654 0.410255 0.0679042 0.410255 -7.28824 -0.0760348 0.0679042 -0.0760348 -0.329372 ENERGY: 1063000 2498.0016 757.5766 0.0000 0.0000 -58167.1947 -34034.3386 0.0000 0.0000 1673.3730 -87272.5821 307.4405 -87263.8369 -87268.7732 310.0919 -1.9990 -1.9990 55000000.0000 -2.7014 -2.7014 PRESSURE: 1064000 -0.245456 -0.246023 0.277512 -0.246023 -8.40712 0.194874 0.277512 0.194874 1.06699 GPRESSURE: 1064000 -0.245456 -0.246023 0.277512 -0.246023 -8.40712 0.194874 0.277512 0.194874 1.06699 PRESSAVG: 1064000 -0.428324 0.394675 -0.0151432 0.394675 -7.28548 -0.0648264 -0.0151432 -0.0648264 -0.0210128 GPRESSAVG: 1064000 -0.428324 0.394675 -0.0151432 0.394675 -7.28548 -0.0648264 -0.0151432 -0.0648264 -0.0210128 ENERGY: 1064000 2460.9386 710.5361 0.0000 0.0000 -58053.9294 -34103.3519 0.0000 0.0000 1653.7626 -87332.0441 303.8376 -87318.4387 -87343.6263 309.7348 -2.5285 -2.5285 55000000.0000 -2.5783 -2.5783 PRESSURE: 1065000 -0.235028 0.80185 -0.603687 0.80185 -5.38683 -0.259852 -0.603687 -0.259852 0.883131 GPRESSURE: 1065000 -0.235028 0.80185 -0.603687 0.80185 -5.38683 -0.259852 -0.603687 -0.259852 0.883131 PRESSAVG: 1065000 -0.746933 0.0628572 0.0879314 0.0628572 -6.90497 -0.189476 0.0879314 -0.189476 0.200825 GPRESSAVG: 1065000 -0.746933 0.0628572 0.0879314 0.0628572 -6.90497 -0.189476 0.0879314 -0.189476 0.200825 ENERGY: 1065000 2388.3143 714.2848 0.0000 0.0000 -58012.2043 -34076.2301 0.0000 0.0000 1675.3475 -87310.4879 307.8033 -87307.7636 -87287.1541 309.8099 -1.5796 -1.5796 55000000.0000 -2.4837 -2.4837 PRESSURE: 1066000 -0.34544 0.700723 -0.574556 0.700723 -8.02813 0.126795 -0.574556 0.126795 0.740029 GPRESSURE: 1066000 -0.34544 0.700723 -0.574556 0.700723 -8.02813 0.126795 -0.574556 0.126795 0.740029 PRESSAVG: 1066000 -0.817933 -0.0848513 -0.217219 -0.0848513 -7.29514 -0.307633 -0.217219 -0.307633 -0.140064 GPRESSAVG: 1066000 -0.817933 -0.0848513 -0.217219 -0.0848513 -7.29514 -0.307633 -0.217219 -0.307633 -0.140064 ENERGY: 1066000 2479.5817 713.0542 0.0000 0.0000 -58028.9379 -34105.3140 0.0000 0.0000 1664.1135 -87277.5025 305.7393 -87272.0822 -87265.0721 309.4847 -2.5445 -2.5445 55000000.0000 -2.7510 -2.7510 PRESSURE: 1067000 -0.777988 -0.387781 -0.593015 -0.387781 -7.15847 -0.81129 -0.593015 -0.81129 0.675019 GPRESSURE: 1067000 -0.777988 -0.387781 -0.593015 -0.387781 -7.15847 -0.81129 -0.593015 -0.81129 0.675019 PRESSAVG: 1067000 -0.247899 -0.156358 -0.250164 -0.156358 -7.26284 -0.342451 -0.250164 -0.342451 0.00540551 GPRESSAVG: 1067000 -0.247899 -0.156358 -0.250164 -0.156358 -7.26284 -0.342451 -0.250164 -0.342451 0.00540551 ENERGY: 1067000 2482.0471 691.3511 0.0000 0.0000 -58074.0484 -34083.3542 0.0000 0.0000 1707.1512 -87276.8532 313.6464 -87269.0532 -87272.2046 309.8129 -2.4205 -2.4205 55000000.0000 -2.5018 -2.5018 PRESSURE: 1068000 -0.893706 -0.514979 1.30704 -0.514979 -7.22935 0.0655013 1.30704 0.0655013 -0.351187 GPRESSURE: 1068000 -0.893706 -0.514979 1.30704 -0.514979 -7.22935 0.0655013 1.30704 0.0655013 -0.351187 PRESSAVG: 1068000 -0.222212 -0.0667979 -0.117166 -0.0667979 -7.20568 -0.326999 -0.117166 -0.326999 -0.218975 GPRESSAVG: 1068000 -0.222212 -0.0667979 -0.117166 -0.0667979 -7.20568 -0.326999 -0.117166 -0.326999 -0.218975 ENERGY: 1068000 2446.6973 719.3821 0.0000 0.0000 -57995.8954 -34114.2460 0.0000 0.0000 1690.7360 -87253.3260 310.6305 -87243.8243 -87252.0802 310.1753 -2.8247 -2.8247 55000000.0000 -2.5490 -2.5490 PRESSURE: 1069000 -0.741009 -0.538195 0.72456 -0.538195 -7.25408 0.43614 0.72456 0.43614 -0.858565 GPRESSURE: 1069000 -0.741009 -0.538195 0.72456 -0.538195 -7.25408 0.43614 0.72456 0.43614 -0.858565 PRESSAVG: 1069000 -0.277525 0.0987384 0.0517319 0.0987384 -7.34005 0.354546 0.0517319 0.354546 -0.0388618 GPRESSAVG: 1069000 -0.277525 0.0987384 0.0517319 0.0987384 -7.34005 0.354546 0.0517319 0.354546 -0.0388618 ENERGY: 1069000 2390.5962 733.1036 0.0000 0.0000 -57982.3481 -34122.4784 0.0000 0.0000 1656.7698 -87324.3569 304.3901 -87312.3840 -87330.4607 309.1597 -2.9512 -2.9512 55000000.0000 -2.5521 -2.5521 PRESSURE: 1070000 -1.04211 0.0493706 0.374053 0.0493706 -6.86899 -0.0122343 0.374053 -0.0122343 -0.683067 GPRESSURE: 1070000 -1.04211 0.0493706 0.374053 0.0493706 -6.86899 -0.0122343 0.374053 -0.0122343 -0.683067 PRESSAVG: 1070000 -0.634449 -0.16317 -0.100006 -0.16317 -6.81428 -0.0620858 -0.100006 -0.0620858 0.026774 GPRESSAVG: 1070000 -0.634449 -0.16317 -0.100006 -0.16317 -6.81428 -0.0620858 -0.100006 -0.0620858 0.026774 TIMING: 1070000 CPU: 12723.3, 0.0119931/step Wall: 12861.8, 0.0121246/step, 164.796 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1070000 2420.6221 708.0948 0.0000 0.0000 -57958.9754 -34159.4764 0.0000 0.0000 1648.6922 -87341.0427 302.9061 -87335.5690 -87325.2720 309.1460 -2.8647 -2.8647 55000000.0000 -2.4740 -2.4740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING COORDINATES TO DCD FILE AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1071000 0.957096 -1.35057 -0.542565 -1.35057 -7.85506 -0.176806 -0.542565 -0.176806 -0.0994218 GPRESSURE: 1071000 0.957096 -1.35057 -0.542565 -1.35057 -7.85506 -0.176806 -0.542565 -0.176806 -0.0994218 PRESSAVG: 1071000 -0.0847429 0.0782918 -0.059603 0.0782918 -6.90444 0.0595445 -0.059603 0.0595445 0.0225607 GPRESSAVG: 1071000 -0.0847429 0.0782918 -0.059603 0.0782918 -6.90444 0.0595445 -0.059603 0.0595445 0.0225607 ENERGY: 1071000 2417.3681 702.1228 0.0000 0.0000 -57953.6760 -34177.1361 0.0000 0.0000 1679.1686 -87332.1525 308.5053 -87325.3706 -87322.6199 309.8457 -2.3325 -2.3325 55000000.0000 -2.3222 -2.3222 PRESSURE: 1072000 -0.889269 -0.125611 -0.600001 -0.125611 -7.08939 0.46782 -0.600001 0.46782 0.51205 GPRESSURE: 1072000 -0.889269 -0.125611 -0.600001 -0.125611 -7.08939 0.46782 -0.600001 0.46782 0.51205 PRESSAVG: 1072000 -0.366276 -0.378162 0.218486 -0.378162 -6.97734 0.0933582 0.218486 0.0933582 -0.115987 GPRESSAVG: 1072000 -0.366276 -0.378162 0.218486 -0.378162 -6.97734 0.0933582 0.218486 0.0933582 -0.115987 ENERGY: 1072000 2398.7869 704.4795 0.0000 0.0000 -57973.8103 -34141.9705 0.0000 0.0000 1685.8477 -87326.6667 309.7324 -87320.1773 -87315.8463 309.9681 -2.4889 -2.4889 55000000.0000 -2.4865 -2.4865 PRESSURE: 1073000 -1.42071 -0.49148 -0.25504 -0.49148 -6.7821 -0.141894 -0.25504 -0.141894 0.441532 GPRESSURE: 1073000 -1.42071 -0.49148 -0.25504 -0.49148 -6.7821 -0.141894 -0.25504 -0.141894 0.441532 PRESSAVG: 1073000 -0.272399 -0.073241 0.386022 -0.073241 -7.12774 -0.0660603 0.386022 -0.0660603 -0.0875405 GPRESSAVG: 1073000 -0.272399 -0.073241 0.386022 -0.073241 -7.12774 -0.0660603 0.386022 -0.0660603 -0.0875405 ENERGY: 1073000 2434.1224 726.4887 0.0000 0.0000 -58009.8898 -34190.9971 0.0000 0.0000 1720.7345 -87319.5414 316.1420 -87313.5588 -87309.6667 309.6658 -2.5871 -2.5871 55000000.0000 -2.4959 -2.4959 PRESSURE: 1074000 -0.426896 -0.627507 -0.865823 -0.627507 -6.63334 -0.855449 -0.865823 -0.855449 0.0866459 GPRESSURE: 1074000 -0.426896 -0.627507 -0.865823 -0.627507 -6.63334 -0.855449 -0.865823 -0.855449 0.0866459 PRESSAVG: 1074000 -0.216759 -0.10964 0.121279 -0.10964 -6.8075 0.266034 0.121279 0.266034 0.132834 GPRESSAVG: 1074000 -0.216759 -0.10964 0.121279 -0.10964 -6.8075 0.266034 0.121279 0.266034 0.132834 ENERGY: 1074000 2320.7674 706.8466 0.0000 0.0000 -57912.2027 -34142.2951 0.0000 0.0000 1725.2351 -87301.6487 316.9689 -87294.5288 -87293.0510 309.7581 -2.3245 -2.3245 55000000.0000 -2.2971 -2.2971 PRESSURE: 1075000 -0.319108 0.292743 -0.856218 0.292743 -7.13761 -0.201076 -0.856218 -0.201076 0.00601017 GPRESSURE: 1075000 -0.319108 0.292743 -0.856218 0.292743 -7.13761 -0.201076 -0.856218 -0.201076 0.00601017 PRESSAVG: 1075000 -0.0494214 -0.175082 -0.176971 -0.175082 -6.82932 0.103126 -0.176971 0.103126 0.488174 GPRESSAVG: 1075000 -0.0494214 -0.175082 -0.176971 -0.175082 -6.82932 0.103126 -0.176971 0.103126 0.488174 ENERGY: 1075000 2438.8804 714.5290 0.0000 0.0000 -57957.2959 -34141.2941 0.0000 0.0000 1688.0811 -87257.0995 310.1428 -87250.3943 -87246.6831 310.4373 -2.4836 -2.4836 55000000.0000 -2.1302 -2.1302 PRESSURE: 1076000 -0.939849 -0.9168 -0.738086 -0.9168 -7.69112 -0.127231 -0.738086 -0.127231 -0.161777 GPRESSURE: 1076000 -0.939849 -0.9168 -0.738086 -0.9168 -7.69112 -0.127231 -0.738086 -0.127231 -0.161777 PRESSAVG: 1076000 -0.451529 -0.106897 0.189049 -0.106897 -6.99752 -0.0144403 0.189049 -0.0144403 -0.104665 GPRESSAVG: 1076000 -0.451529 -0.106897 0.189049 -0.106897 -6.99752 -0.0144403 0.189049 -0.0144403 -0.104665 ENERGY: 1076000 2410.3540 706.7795 0.0000 0.0000 -57936.3320 -34145.8990 0.0000 0.0000 1677.6810 -87287.4165 308.2320 -87282.4980 -87272.9384 309.8876 -2.9309 -2.9309 55000000.0000 -2.5179 -2.5179 PRESSURE: 1077000 0.634579 0.354502 -1.0603 0.354502 -7.45061 0.544304 -1.0603 0.544304 0.0995886 GPRESSURE: 1077000 0.634579 0.354502 -1.0603 0.354502 -7.45061 0.544304 -1.0603 0.544304 0.0995886 PRESSAVG: 1077000 0.546468 -0.284129 0.165961 -0.284129 -7.12766 0.0806283 0.165961 0.0806283 0.0355643 GPRESSAVG: 1077000 0.546468 -0.284129 0.165961 -0.284129 -7.12766 0.0806283 0.165961 0.0806283 0.0355643 ENERGY: 1077000 2499.0225 729.0303 0.0000 0.0000 -58076.8785 -34137.0927 0.0000 0.0000 1650.8737 -87335.0446 303.3068 -87327.3110 -87327.8709 309.9242 -2.2388 -2.2388 55000000.0000 -2.1819 -2.1819 PRESSURE: 1078000 0.484637 -0.715781 1.00944 -0.715781 -6.79474 0.308975 1.00944 0.308975 0.804101 GPRESSURE: 1078000 0.484637 -0.715781 1.00944 -0.715781 -6.79474 0.308975 1.00944 0.308975 0.804101 PRESSAVG: 1078000 0.919811 0.148711 0.164925 0.148711 -7.11505 0.0207226 0.164925 0.0207226 0.318193 GPRESSAVG: 1078000 0.919811 0.148711 0.164925 0.148711 -7.11505 0.0207226 0.164925 0.0207226 0.318193 ENERGY: 1078000 2449.4908 735.5325 0.0000 0.0000 -58064.3154 -34099.8148 0.0000 0.0000 1640.4920 -87338.6150 301.3995 -87330.4651 -87332.7296 308.6598 -1.8353 -1.8353 55000000.0000 -1.9590 -1.9590 PRESSURE: 1079000 -0.807457 -0.778768 0.536617 -0.778768 -8.23706 -0.0817802 0.536617 -0.0817802 -0.731231 GPRESSURE: 1079000 -0.807457 -0.778768 0.536617 -0.778768 -8.23706 -0.0817802 0.536617 -0.0817802 -0.731231 PRESSAVG: 1079000 -0.0397458 0.185076 0.26276 0.185076 -7.47496 0.123137 0.26276 0.123137 0.121038 GPRESSAVG: 1079000 -0.0397458 0.185076 0.26276 0.185076 -7.47496 0.123137 0.26276 0.123137 0.121038 ENERGY: 1079000 2347.4483 710.5650 0.0000 0.0000 -57872.3935 -34199.3208 0.0000 0.0000 1730.4086 -87283.2923 317.9194 -87283.7149 -87254.8999 310.1430 -3.2586 -3.2586 55000000.0000 -2.4646 -2.4646 PRESSURE: 1080000 1.15862 -0.882252 -0.209956 -0.882252 -6.85993 -0.26918 -0.209956 -0.26918 0.484826 GPRESSURE: 1080000 1.15862 -0.882252 -0.209956 -0.882252 -6.85993 -0.26918 -0.209956 -0.26918 0.484826 PRESSAVG: 1080000 0.0759779 -0.41261 -0.0849469 -0.41261 -7.16384 -0.127173 -0.0849469 -0.127173 0.268332 GPRESSAVG: 1080000 0.0759779 -0.41261 -0.0849469 -0.41261 -7.16384 -0.127173 -0.0849469 -0.127173 0.268332 TIMING: 1080000 CPU: 12842.5, 0.0119259/step Wall: 12982, 0.01202/step, 163.342 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1080000 2405.3427 719.6237 0.0000 0.0000 -58041.8307 -34083.7983 0.0000 0.0000 1688.5126 -87312.1500 310.2220 -87294.0075 -87334.5130 309.8755 -1.7388 -1.7388 55000000.0000 -2.2732 -2.2732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING COORDINATES TO DCD FILE AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1081000 -0.145228 -0.0217897 0.186724 -0.0217897 -7.08412 -0.582329 0.186724 -0.582329 -0.275058 GPRESSURE: 1081000 -0.145228 -0.0217897 0.186724 -0.0217897 -7.08412 -0.582329 0.186724 -0.582329 -0.275058 PRESSAVG: 1081000 -0.0734335 -0.34039 0.0779566 -0.34039 -6.89613 0.252353 0.0779566 0.252353 -0.0365267 GPRESSAVG: 1081000 -0.0734335 -0.34039 0.0779566 -0.34039 -6.89613 0.252353 0.0779566 0.252353 -0.0365267 ENERGY: 1081000 2399.3125 685.8079 0.0000 0.0000 -57896.1533 -34141.9993 0.0000 0.0000 1664.3518 -87288.6803 305.7831 -87281.0555 -87281.0060 310.0578 -2.5015 -2.5015 55000000.0000 -2.3354 -2.3354 PRESSURE: 1082000 1.56137 0.830802 0.0417799 0.830802 -7.64283 -0.406548 0.0417799 -0.406548 0.654778 GPRESSURE: 1082000 1.56137 0.830802 0.0417799 0.830802 -7.64283 -0.406548 0.0417799 -0.406548 0.654778 PRESSAVG: 1082000 -0.226336 -0.25213 0.10826 -0.25213 -7.00625 0.221352 0.10826 0.221352 0.305186 GPRESSAVG: 1082000 -0.226336 -0.25213 0.10826 -0.25213 -7.00625 0.221352 0.10826 0.221352 0.305186 ENERGY: 1082000 2437.7247 686.5416 0.0000 0.0000 -57978.2363 -34121.8463 0.0000 0.0000 1680.8424 -87294.9739 308.8128 -87289.2761 -87284.0944 309.4867 -1.8089 -1.8089 55000000.0000 -2.3091 -2.3091 PRESSURE: 1083000 -0.529341 -0.366238 -0.22926 -0.366238 -7.27352 0.0733974 -0.22926 0.0733974 -0.702421 GPRESSURE: 1083000 -0.529341 -0.366238 -0.22926 -0.366238 -7.27352 0.0733974 -0.22926 0.0733974 -0.702421 PRESSAVG: 1083000 -0.2864 0.0289946 -0.308286 0.0289946 -7.38808 0.235635 -0.308286 0.235635 -0.128609 GPRESSAVG: 1083000 -0.2864 0.0289946 -0.308286 0.0289946 -7.38808 0.235635 -0.308286 0.235635 -0.128609 ENERGY: 1083000 2408.8950 722.4262 0.0000 0.0000 -58020.8772 -34065.1783 0.0000 0.0000 1695.0641 -87259.6701 311.4257 -87254.1488 -87246.5192 310.0933 -2.8351 -2.8351 55000000.0000 -2.6010 -2.6010 PRESSURE: 1084000 0.477746 -0.383816 -0.15155 -0.383816 -6.08663 -0.112563 -0.15155 -0.112563 -0.0846605 GPRESSURE: 1084000 0.477746 -0.383816 -0.15155 -0.383816 -6.08663 -0.112563 -0.15155 -0.112563 -0.0846605 PRESSAVG: 1084000 -0.441285 0.255031 0.0814322 0.255031 -7.12104 -0.0767173 0.0814322 -0.0767173 0.0683577 GPRESSAVG: 1084000 -0.441285 0.255031 0.0814322 0.255031 -7.12104 -0.0767173 0.0814322 -0.0767173 0.0683577 ENERGY: 1084000 2410.8112 717.4235 0.0000 0.0000 -58045.1633 -34050.0790 0.0000 0.0000 1657.0011 -87310.0065 304.4326 -87288.5517 -87342.3906 309.5488 -1.8978 -1.8978 55000000.0000 -2.4980 -2.4980 PRESSURE: 1085000 0.441381 0.203471 0.342573 0.203471 -7.40269 0.257524 0.342573 0.257524 -0.22367 GPRESSURE: 1085000 0.441381 0.203471 0.342573 0.203471 -7.40269 0.257524 0.342573 0.257524 -0.22367 PRESSAVG: 1085000 -0.489266 -0.0114531 0.0940475 -0.0114531 -7.34316 0.209547 0.0940475 0.209547 -0.27928 GPRESSAVG: 1085000 -0.489266 -0.0114531 0.0940475 -0.0114531 -7.34316 0.209547 0.0940475 0.209547 -0.27928 ENERGY: 1085000 2450.3967 723.0919 0.0000 0.0000 -58058.3819 -34115.6370 0.0000 0.0000 1657.2812 -87343.2491 304.4841 -87336.1479 -87333.9241 310.4570 -2.3950 -2.3950 55000000.0000 -2.7039 -2.7039 PRESSURE: 1086000 0.0026855 -0.166518 0.727823 -0.166518 -6.58235 -0.141958 0.727823 -0.141958 -0.565662 GPRESSURE: 1086000 0.0026855 -0.166518 0.727823 -0.166518 -6.58235 -0.141958 0.727823 -0.141958 -0.565662 PRESSAVG: 1086000 0.00427168 -0.0470139 0.351506 -0.0470139 -7.00382 0.0725327 0.351506 0.0725327 0.0522496 GPRESSAVG: 1086000 0.00427168 -0.0470139 0.351506 -0.0470139 -7.00382 0.0725327 0.351506 0.0725327 0.0522496 ENERGY: 1086000 2413.8353 711.9135 0.0000 0.0000 -58064.2246 -34058.5131 0.0000 0.0000 1717.7525 -87279.2365 315.5941 -87279.7245 -87249.5500 309.6191 -2.3818 -2.3818 55000000.0000 -2.3158 -2.3158 PRESSURE: 1087000 -0.467261 -0.956948 -0.373904 -0.956948 -6.39388 0.090684 -0.373904 0.090684 0.779396 GPRESSURE: 1087000 -0.467261 -0.956948 -0.373904 -0.956948 -6.39388 0.090684 -0.373904 0.090684 0.779396 PRESSAVG: 1087000 -0.245953 0.108221 0.325033 0.108221 -6.96707 0.0151604 0.325033 0.0151604 -0.25885 GPRESSAVG: 1087000 -0.245953 0.108221 0.325033 0.108221 -6.96707 0.0151604 0.325033 0.0151604 -0.25885 ENERGY: 1087000 2382.7116 700.0636 0.0000 0.0000 -58006.3358 -34083.9667 0.0000 0.0000 1695.2761 -87312.2512 311.4647 -87303.5456 -87306.8937 309.9967 -2.0272 -2.0272 55000000.0000 -2.4906 -2.4906 PRESSURE: 1088000 -0.763672 -0.582975 0.138524 -0.582975 -5.78916 0.443359 0.138524 0.443359 0.797265 GPRESSURE: 1088000 -0.763672 -0.582975 0.138524 -0.582975 -5.78916 0.443359 0.138524 0.443359 0.797265 PRESSAVG: 1088000 0.37156 0.129638 0.192956 0.129638 -6.50412 0.266953 0.192956 0.266953 -0.027031 GPRESSAVG: 1088000 0.37156 0.129638 0.192956 0.129638 -6.50412 0.266953 0.192956 0.266953 -0.027031 ENERGY: 1088000 2456.0285 697.9875 0.0000 0.0000 -57982.9874 -34131.6117 0.0000 0.0000 1741.2546 -87219.3285 319.9121 -87215.7539 -87202.3083 309.5564 -1.9185 -1.9185 55000000.0000 -2.0532 -2.0532 PRESSURE: 1089000 0.914859 0.177139 0.454976 0.177139 -6.09133 0.393965 0.454976 0.393965 1.83846 GPRESSURE: 1089000 0.914859 0.177139 0.454976 0.177139 -6.09133 0.393965 0.454976 0.393965 1.83846 PRESSAVG: 1089000 0.269025 -0.071146 0.179675 -0.071146 -7.00076 0.326421 0.179675 0.326421 -0.18661 GPRESSAVG: 1089000 0.269025 -0.071146 0.179675 -0.071146 -7.00076 0.326421 0.179675 0.326421 -0.18661 ENERGY: 1089000 2385.2921 714.8227 0.0000 0.0000 -58074.5426 -33997.8074 0.0000 0.0000 1671.3504 -87300.8847 307.0689 -87290.0589 -87302.3674 310.9345 -1.1127 -1.1127 55000000.0000 -2.3061 -2.3061 PRESSURE: 1090000 1.02403 0.364694 0.580262 0.364694 -5.30655 0.515969 0.580262 0.515969 -1.11069 GPRESSURE: 1090000 1.02403 0.364694 0.580262 0.364694 -5.30655 0.515969 0.580262 0.515969 -1.11069 PRESSAVG: 1090000 0.314275 -0.164965 0.278086 -0.164965 -6.93197 0.357907 0.278086 0.357907 -0.255992 GPRESSAVG: 1090000 0.314275 -0.164965 0.278086 -0.164965 -6.93197 0.357907 0.278086 0.357907 -0.255992 TIMING: 1090000 CPU: 12961.9, 0.0119366/step Wall: 13102.7, 0.0120693/step, 163.978 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 2392.3440 705.5356 0.0000 0.0000 -58016.5315 -34086.9368 0.0000 0.0000 1671.6883 -87333.9004 307.1310 -87327.8250 -87322.0730 309.7340 -1.7977 -1.7977 55000000.0000 -2.2912 -2.2912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1090000 WRITING COORDINATES TO DCD FILE AT STEP 1090000 WRITING COORDINATES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1091000 -0.110077 -0.201844 0.612406 -0.201844 -7.75918 -0.241518 0.612406 -0.241518 -1.22668 GPRESSURE: 1091000 -0.110077 -0.201844 0.612406 -0.201844 -7.75918 -0.241518 0.612406 -0.241518 -1.22668 PRESSAVG: 1091000 -0.562891 -0.0851186 0.19853 -0.0851186 -6.99955 0.14533 0.19853 0.14533 -0.17559 GPRESSAVG: 1091000 -0.562891 -0.0851186 0.19853 -0.0851186 -6.99955 0.14533 0.19853 0.14533 -0.17559 ENERGY: 1091000 2427.0438 701.0350 0.0000 0.0000 -57987.4766 -34179.2239 0.0000 0.0000 1664.4079 -87374.2137 305.7934 -87368.0886 -87362.0247 309.7564 -3.0320 -3.0320 55000000.0000 -2.5793 -2.5793 PRESSURE: 1092000 -1.43043 0.202078 0.271901 0.202078 -6.46639 0.261463 0.271901 0.261463 -1.25208 GPRESSURE: 1092000 -1.43043 0.202078 0.271901 0.202078 -6.46639 0.261463 0.271901 0.261463 -1.25208 PRESSAVG: 1092000 -0.381683 0.13499 0.177588 0.13499 -6.68089 0.123195 0.177588 0.123195 0.223938 GPRESSAVG: 1092000 -0.381683 0.13499 0.177588 0.13499 -6.68089 0.123195 0.177588 0.123195 0.223938 ENERGY: 1092000 2377.9174 672.2959 0.0000 0.0000 -57953.2892 -34145.1477 0.0000 0.0000 1682.1474 -87366.0763 309.0526 -87354.2933 -87368.6971 309.9050 -3.0496 -3.0496 55000000.0000 -2.2795 -2.2795 PRESSURE: 1093000 -0.452152 -0.124661 0.204825 -0.124661 -6.00894 -0.0139046 0.204825 -0.0139046 -0.245174 GPRESSURE: 1093000 -0.452152 -0.124661 0.204825 -0.124661 -6.00894 -0.0139046 0.204825 -0.0139046 -0.245174 PRESSAVG: 1093000 -0.920906 0.31451 0.0791956 0.31451 -7.0851 -0.159673 0.0791956 -0.159673 -0.45521 GPRESSAVG: 1093000 -0.920906 0.31451 0.0791956 0.31451 -7.0851 -0.159673 0.0791956 -0.159673 -0.45521 ENERGY: 1093000 2422.0104 694.0014 0.0000 0.0000 -58073.6951 -34022.4518 0.0000 0.0000 1688.8569 -87291.2783 310.2853 -87284.7599 -87281.3795 309.7277 -2.2354 -2.2354 55000000.0000 -2.8204 -2.8204 PRESSURE: 1094000 0.214711 0.596157 -0.172796 0.596157 -7.54309 0.608031 -0.172796 0.608031 1.22239 GPRESSURE: 1094000 0.214711 0.596157 -0.172796 0.596157 -7.54309 0.608031 -0.172796 0.608031 1.22239 PRESSAVG: 1094000 -0.361457 0.152123 0.0870012 0.152123 -6.71739 0.22915 0.0870012 0.22915 0.0398712 GPRESSAVG: 1094000 -0.361457 0.152123 0.0870012 0.152123 -6.71739 0.22915 0.0870012 0.22915 0.0398712 ENERGY: 1094000 2465.4179 688.0461 0.0000 0.0000 -58060.8192 -34090.5154 0.0000 0.0000 1666.9360 -87330.9347 306.2579 -87322.6485 -87324.4258 310.4808 -2.0353 -2.0353 55000000.0000 -2.3463 -2.3463 PRESSURE: 1095000 0.874608 0.824244 0.0809676 0.824244 -6.66211 0.318613 0.0809676 0.318613 0.415482 GPRESSURE: 1095000 0.874608 0.824244 0.0809676 0.824244 -6.66211 0.318613 0.0809676 0.318613 0.415482 PRESSAVG: 1095000 -0.343429 0.437737 -0.179667 0.437737 -6.75916 0.261683 -0.179667 0.261683 0.318341 GPRESSAVG: 1095000 -0.343429 0.437737 -0.179667 0.437737 -6.75916 0.261683 -0.179667 0.261683 0.318341 ENERGY: 1095000 2453.7581 714.8290 0.0000 0.0000 -58016.7008 -34095.0578 0.0000 0.0000 1637.0671 -87306.1044 300.7702 -87292.4388 -87316.3866 310.1310 -1.7907 -1.7907 55000000.0000 -2.2614 -2.2614 PRESSURE: 1096000 -1.82628 0.631951 -1.26806 0.631951 -8.56894 0.304652 -1.26806 0.304652 0.0935027 GPRESSURE: 1096000 -1.82628 0.631951 -1.26806 0.631951 -8.56894 0.304652 -1.26806 0.304652 0.0935027 PRESSAVG: 1096000 -0.319473 0.246139 0.0538 0.246139 -7.38754 0.0741557 0.0538 0.0741557 0.258581 GPRESSAVG: 1096000 -0.319473 0.246139 0.0538 0.246139 -7.38754 0.0741557 0.0538 0.0741557 0.258581 ENERGY: 1096000 2457.7903 708.8720 0.0000 0.0000 -57904.2707 -34195.1310 0.0000 0.0000 1628.4663 -87304.2730 299.1900 -87291.4610 -87312.8923 310.6641 -3.4339 -3.4339 55000000.0000 -2.4828 -2.4828 PRESSURE: 1097000 0.223596 0.562983 0.251093 0.562983 -7.89066 -0.348962 0.251093 -0.348962 0.606016 GPRESSURE: 1097000 0.223596 0.562983 0.251093 0.562983 -7.89066 -0.348962 0.251093 -0.348962 0.606016 PRESSAVG: 1097000 -0.189396 0.432984 -0.399202 0.432984 -7.01989 -0.0484758 -0.399202 -0.0484758 -0.147169 GPRESSAVG: 1097000 -0.189396 0.432984 -0.399202 0.432984 -7.01989 -0.0484758 -0.399202 -0.0484758 -0.147169 ENERGY: 1097000 2424.8501 706.2630 0.0000 0.0000 -58037.2235 -34105.9244 0.0000 0.0000 1685.7918 -87326.2430 309.7222 -87318.9360 -87319.7648 310.0486 -2.3537 -2.3537 55000000.0000 -2.4522 -2.4522 PRESSURE: 1098000 0.384683 0.4415 0.762676 0.4415 -6.10422 0.102527 0.762676 0.102527 1.04896 GPRESSURE: 1098000 0.384683 0.4415 0.762676 0.4415 -6.10422 0.102527 0.762676 0.102527 1.04896 PRESSAVG: 1098000 -0.658441 0.706445 0.186453 0.706445 -7.04656 0.0709624 0.186453 0.0709624 0.00600654 GPRESSAVG: 1098000 -0.658441 0.706445 0.186453 0.706445 -7.04656 0.0709624 0.186453 0.0709624 0.00600654 ENERGY: 1098000 2369.9408 723.6987 0.0000 0.0000 -58125.0937 -33990.5814 0.0000 0.0000 1673.4235 -87348.6121 307.4498 -87342.6000 -87335.9445 310.1282 -1.5569 -1.5569 55000000.0000 -2.5663 -2.5663 PRESSURE: 1099000 -0.38684 0.314068 -0.548627 0.314068 -6.46533 1.04823 -0.548627 1.04823 -0.0858946 GPRESSURE: 1099000 -0.38684 0.314068 -0.548627 0.314068 -6.46533 1.04823 -0.548627 1.04823 -0.0858946 PRESSAVG: 1099000 -0.310405 0.534007 0.304074 0.534007 -6.98612 0.382252 0.304074 0.382252 0.139086 GPRESSAVG: 1099000 -0.310405 0.534007 0.304074 0.534007 -6.98612 0.382252 0.304074 0.382252 0.139086 ENERGY: 1099000 2402.3998 681.6236 0.0000 0.0000 -57941.7583 -34143.5059 0.0000 0.0000 1688.0048 -87313.2360 310.1288 -87305.9790 -87306.5511 310.0823 -2.3127 -2.3127 55000000.0000 -2.3858 -2.3858 PRESSURE: 1100000 -0.9027 1.21428 0.595283 1.21428 -6.92222 0.225339 0.595283 0.225339 2.01407 GPRESSURE: 1100000 -0.9027 1.21428 0.595283 1.21428 -6.92222 0.225339 0.595283 0.225339 2.01407 PRESSAVG: 1100000 -0.190479 0.558194 0.0466732 0.558194 -6.92544 0.230793 0.0466732 0.230793 -0.08573 GPRESSAVG: 1100000 -0.190479 0.558194 0.0466732 0.558194 -6.92544 0.230793 0.0466732 0.230793 -0.08573 TIMING: 1100000 CPU: 13081, 0.0119076/step Wall: 13222.8, 0.0120089/step, 163.124 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1100000 2356.2144 756.1946 0.0000 0.0000 -58012.1157 -34078.3640 0.0000 0.0000 1671.4000 -87306.6707 307.0780 -87299.2055 -87299.0423 310.3905 -1.9369 -1.9369 55000000.0000 -2.4006 -2.4006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100000 WRITING COORDINATES TO DCD FILE AT STEP 1100000 WRITING COORDINATES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1101000 -0.279119 0.75431 0.42165 0.75431 -5.78523 -0.421914 0.42165 -0.421914 -0.553001 GPRESSURE: 1101000 -0.279119 0.75431 0.42165 0.75431 -5.78523 -0.421914 0.42165 -0.421914 -0.553001 PRESSAVG: 1101000 -0.261334 0.345666 -0.0200389 0.345666 -7.26545 0.115907 -0.0200389 0.115907 -0.270078 GPRESSAVG: 1101000 -0.261334 0.345666 -0.0200389 0.345666 -7.26545 0.115907 -0.0200389 0.115907 -0.270078 ENERGY: 1101000 2328.9476 735.1197 0.0000 0.0000 -57954.6195 -34074.0906 0.0000 0.0000 1688.5989 -87276.0439 310.2379 -87267.2191 -87272.8987 310.0684 -2.2058 -2.2058 55000000.0000 -2.5990 -2.5990 PRESSURE: 1102000 -0.869662 0.56192 -0.0292108 0.56192 -8.0418 -0.150505 -0.0292108 -0.150505 -0.747547 GPRESSURE: 1102000 -0.869662 0.56192 -0.0292108 0.56192 -8.0418 -0.150505 -0.0292108 -0.150505 -0.747547 PRESSAVG: 1102000 -0.489106 0.525182 0.165336 0.525182 -6.65203 0.147185 0.165336 0.147185 0.0108136 GPRESSAVG: 1102000 -0.489106 0.525182 0.165336 0.525182 -6.65203 0.147185 0.165336 0.147185 0.0108136 ENERGY: 1102000 2449.6497 708.3701 0.0000 0.0000 -58065.6550 -34141.0432 0.0000 0.0000 1711.6800 -87336.9985 314.4785 -87328.2914 -87334.2052 310.2220 -3.2197 -3.2197 55000000.0000 -2.3768 -2.3768 PRESSURE: 1103000 -1.29842 -0.00159988 -0.480074 -0.00159988 -7.3429 0.669864 -0.480074 0.669864 -0.135683 GPRESSURE: 1103000 -1.29842 -0.00159988 -0.480074 -0.00159988 -7.3429 0.669864 -0.480074 0.669864 -0.135683 PRESSAVG: 1103000 -0.32217 0.0812839 0.283201 0.0812839 -6.87651 0.283748 0.283201 0.283748 0.00462736 GPRESSAVG: 1103000 -0.32217 0.0812839 0.283201 0.0812839 -6.87651 0.283748 0.283201 0.283748 0.00462736 ENERGY: 1103000 2388.8735 723.4711 0.0000 0.0000 -57994.8163 -34146.4039 0.0000 0.0000 1740.1856 -87288.6899 319.7157 -87283.6893 -87275.9157 310.1105 -2.9257 -2.9257 55000000.0000 -2.3980 -2.3980 PRESSURE: 1104000 1.01252 0.64405 0.43916 0.64405 -7.28192 -0.625839 0.43916 -0.625839 -1.2629 GPRESSURE: 1104000 1.01252 0.64405 0.43916 0.64405 -7.28192 -0.625839 0.43916 -0.625839 -1.2629 PRESSAVG: 1104000 -0.0640299 0.170148 -0.0794472 0.170148 -6.96855 0.171538 -0.0794472 0.171538 0.159746 GPRESSAVG: 1104000 -0.0640299 0.170148 -0.0794472 0.170148 -6.96855 0.171538 -0.0794472 0.171538 0.159746 ENERGY: 1104000 2422.6400 711.3925 0.0000 0.0000 -58052.2227 -34097.6536 0.0000 0.0000 1673.5336 -87342.3103 307.4700 -87335.2264 -87333.9691 309.0645 -2.5108 -2.5108 55000000.0000 -2.2909 -2.2909 PRESSURE: 1105000 -0.245057 -0.309109 0.67913 -0.309109 -6.43853 0.20189 0.67913 0.20189 0.412629 GPRESSURE: 1105000 -0.245057 -0.309109 0.67913 -0.309109 -6.43853 0.20189 0.67913 0.20189 0.412629 PRESSAVG: 1105000 0.116925 0.340044 0.0485935 0.340044 -6.7903 0.0216797 0.0485935 0.0216797 -0.161516 GPRESSAVG: 1105000 0.116925 0.340044 0.0485935 0.340044 -6.7903 0.0216797 0.0485935 0.0216797 -0.161516 ENERGY: 1105000 2399.4790 709.5408 0.0000 0.0000 -58102.1963 -34065.4698 0.0000 0.0000 1700.8528 -87357.7935 312.4893 -87351.1393 -87346.3823 309.9286 -2.0903 -2.0903 55000000.0000 -2.2783 -2.2783 PRESSURE: 1106000 0.748793 1.31274 -0.58609 1.31274 -5.48802 -0.0656394 -0.58609 -0.0656394 -0.580243 GPRESSURE: 1106000 0.748793 1.31274 -0.58609 1.31274 -5.48802 -0.0656394 -0.58609 -0.0656394 -0.580243 PRESSAVG: 1106000 -0.110496 0.0127265 -0.151083 0.0127265 -6.63684 -0.277106 -0.151083 -0.277106 -0.0225551 GPRESSAVG: 1106000 -0.110496 0.0127265 -0.151083 0.0127265 -6.63684 -0.277106 -0.151083 -0.277106 -0.0225551 ENERGY: 1106000 2455.1640 729.1528 0.0000 0.0000 -58160.5496 -34070.3776 0.0000 0.0000 1629.9998 -87416.6106 299.4718 -87403.3822 -87424.6617 309.5187 -1.7732 -1.7732 55000000.0000 -2.2566 -2.2566 PRESSURE: 1107000 0.835293 0.0250217 -0.225004 0.0250217 -5.87694 0.947759 -0.225004 0.947759 -0.341161 GPRESSURE: 1107000 0.835293 0.0250217 -0.225004 0.0250217 -5.87694 0.947759 -0.225004 0.947759 -0.341161 PRESSAVG: 1107000 0.609967 0.311793 -0.0858385 0.311793 -6.99956 -0.0554915 -0.0858385 -0.0554915 0.115409 GPRESSAVG: 1107000 0.609967 0.311793 -0.0858385 0.311793 -6.99956 -0.0554915 -0.0858385 -0.0554915 0.115409 ENERGY: 1107000 2431.4147 707.4900 0.0000 0.0000 -57970.6080 -34151.8337 0.0000 0.0000 1691.2069 -87292.3302 310.7171 -87287.3704 -87279.7075 309.9529 -1.7943 -1.7943 55000000.0000 -2.0914 -2.0914 PRESSURE: 1108000 0.446274 0.557779 0.297669 0.557779 -5.86965 0.221973 0.297669 0.221973 -0.489766 GPRESSURE: 1108000 0.446274 0.557779 0.297669 0.557779 -5.86965 0.221973 0.297669 0.221973 -0.489766 PRESSAVG: 1108000 0.0918662 0.187172 0.187498 0.187172 -6.62134 -0.0710408 0.187498 -0.0710408 0.0528132 GPRESSAVG: 1108000 0.0918662 0.187172 0.187498 0.187172 -6.62134 -0.0710408 0.187498 -0.0710408 0.0528132 ENERGY: 1108000 2448.9414 708.7304 0.0000 0.0000 -58030.6333 -34114.8502 0.0000 0.0000 1673.4372 -87314.3745 307.4523 -87305.7484 -87307.6177 310.1722 -1.9710 -1.9710 55000000.0000 -2.1589 -2.1589 PRESSURE: 1109000 0.411762 0.321018 -0.467037 0.321018 -7.10194 0.829196 -0.467037 0.829196 0.396612 GPRESSURE: 1109000 0.411762 0.321018 -0.467037 0.321018 -7.10194 0.829196 -0.467037 0.829196 0.396612 PRESSAVG: 1109000 -0.0476521 0.383995 -0.117104 0.383995 -6.8138 0.106879 -0.117104 0.106879 0.00049429 GPRESSAVG: 1109000 -0.0476521 0.383995 -0.117104 0.383995 -6.8138 0.106879 -0.117104 0.106879 0.00049429 ENERGY: 1109000 2398.0123 708.1741 0.0000 0.0000 -58108.7952 -34028.3209 0.0000 0.0000 1678.5397 -87352.3901 308.3898 -87339.3953 -87360.2766 310.3592 -2.0979 -2.0979 55000000.0000 -2.2870 -2.2870 PRESSURE: 1110000 -0.895491 -0.214991 -0.834825 -0.214991 -7.11238 0.386919 -0.834825 0.386919 -0.431573 GPRESSURE: 1110000 -0.895491 -0.214991 -0.834825 -0.214991 -7.11238 0.386919 -0.834825 0.386919 -0.431573 PRESSAVG: 1110000 0.00167948 0.429929 -0.061786 0.429929 -7.15821 0.235346 -0.061786 0.235346 0.0108081 GPRESSAVG: 1110000 0.00167948 0.429929 -0.061786 0.429929 -7.15821 0.235346 -0.061786 0.235346 0.0108081 TIMING: 1110000 CPU: 13200.5, 0.0119497/step Wall: 13343.6, 0.0120783/step, 164.033 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1110000 2411.6980 714.3854 0.0000 0.0000 -58010.6540 -34105.2716 0.0000 0.0000 1707.8914 -87281.9508 313.7824 -87275.2790 -87273.2213 309.2145 -2.8131 -2.8131 55000000.0000 -2.3819 -2.3819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1110000 WRITING COORDINATES TO DCD FILE AT STEP 1110000 WRITING COORDINATES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1111000 -0.286042 -0.359957 -0.140656 -0.359957 -8.16992 -0.248068 -0.140656 -0.248068 -1.27357 GPRESSURE: 1111000 -0.286042 -0.359957 -0.140656 -0.359957 -8.16992 -0.248068 -0.140656 -0.248068 -1.27357 PRESSAVG: 1111000 -0.172099 0.209929 -0.20253 0.209929 -7.44045 0.174059 -0.20253 0.174059 -0.361642 GPRESSAVG: 1111000 -0.172099 0.209929 -0.20253 0.209929 -7.44045 0.174059 -0.20253 0.174059 -0.361642 ENERGY: 1111000 2367.1949 710.9684 0.0000 0.0000 -58000.5733 -34007.4352 0.0000 0.0000 1695.8056 -87234.0396 311.5620 -87224.2276 -87233.9976 310.2726 -3.2432 -3.2432 55000000.0000 -2.6581 -2.6581 PRESSURE: 1112000 -0.852045 0.454501 0.0383659 0.454501 -8.00316 -1.09086 0.0383659 -1.09086 0.142914 GPRESSURE: 1112000 -0.852045 0.454501 0.0383659 0.454501 -8.00316 -1.09086 0.0383659 -1.09086 0.142914 PRESSAVG: 1112000 -0.304435 -0.195829 -0.051633 -0.195829 -7.52968 0.218534 -0.051633 0.218534 -0.443691 GPRESSAVG: 1112000 -0.304435 -0.195829 -0.051633 -0.195829 -7.52968 0.218534 -0.051633 0.218534 -0.443691 ENERGY: 1112000 2407.0822 705.3371 0.0000 0.0000 -58061.7274 -34073.9249 0.0000 0.0000 1686.1520 -87337.0810 309.7883 -87335.9018 -87310.9640 309.5339 -2.9041 -2.9041 55000000.0000 -2.7593 -2.7593 PRESSURE: 1113000 -1.61265 1.06733 -0.115913 1.06733 -7.54155 -0.294435 -0.115913 -0.294435 -1.71243 GPRESSURE: 1113000 -1.61265 1.06733 -0.115913 1.06733 -7.54155 -0.294435 -0.115913 -0.294435 -1.71243 PRESSAVG: 1113000 -0.857846 0.25486 -0.287219 0.25486 -7.47037 0.157543 -0.287219 0.157543 -0.546804 GPRESSAVG: 1113000 -0.857846 0.25486 -0.287219 0.25486 -7.47037 0.157543 -0.287219 0.157543 -0.546804 ENERGY: 1113000 2442.9474 714.5278 0.0000 0.0000 -58043.1304 -34089.4571 0.0000 0.0000 1717.3135 -87257.7987 315.5135 -87248.6922 -87256.6856 310.1449 -3.6222 -3.6222 55000000.0000 -2.9583 -2.9583 PRESSURE: 1114000 -1.37548 0.32205 -0.405677 0.32205 -7.04216 0.192815 -0.405677 0.192815 0.96366 GPRESSURE: 1114000 -1.37548 0.32205 -0.405677 0.32205 -7.04216 0.192815 -0.405677 0.192815 0.96366 PRESSAVG: 1114000 -0.35672 0.314893 -0.177848 0.314893 -6.86266 0.0931829 -0.177848 0.0931829 -0.310797 GPRESSAVG: 1114000 -0.35672 0.314893 -0.177848 0.314893 -6.86266 0.0931829 -0.177848 0.0931829 -0.310797 ENERGY: 1114000 2431.2601 721.8397 0.0000 0.0000 -57977.9350 -34226.7997 0.0000 0.0000 1654.7741 -87396.8609 304.0234 -87388.6576 -87389.5869 309.6153 -2.4847 -2.4847 55000000.0000 -2.5101 -2.5101 PRESSURE: 1115000 -1.16052 -0.626166 0.134021 -0.626166 -7.30996 -0.173736 0.134021 -0.173736 -0.039905 GPRESSURE: 1115000 -1.16052 -0.626166 0.134021 -0.626166 -7.30996 -0.173736 0.134021 -0.173736 -0.039905 PRESSAVG: 1115000 -0.42822 0.314948 -0.0320561 0.314948 -7.13394 0.124497 -0.0320561 0.124497 -0.041354 GPRESSAVG: 1115000 -0.42822 0.314948 -0.0320561 0.314948 -7.13394 0.124497 -0.0320561 0.124497 -0.041354 ENERGY: 1115000 2418.5486 719.3559 0.0000 0.0000 -58051.3525 -34097.8626 0.0000 0.0000 1651.7902 -87359.5203 303.4752 -87356.3299 -87338.2958 309.2279 -2.8368 -2.8368 55000000.0000 -2.5345 -2.5345 PRESSURE: 1116000 1.32586 0.987613 0.765893 0.987613 -8.02474 -1.09704 0.765893 -1.09704 -0.203888 GPRESSURE: 1116000 1.32586 0.987613 0.765893 0.987613 -8.02474 -1.09704 0.765893 -1.09704 -0.203888 PRESSAVG: 1116000 -0.026449 0.320468 0.107303 0.320468 -6.91247 0.354407 0.107303 0.354407 0.158859 GPRESSAVG: 1116000 -0.026449 0.320468 0.107303 0.320468 -6.91247 0.354407 0.107303 0.354407 0.158859 ENERGY: 1116000 2441.0291 726.1502 0.0000 0.0000 -58030.5106 -34138.2661 0.0000 0.0000 1628.9223 -87372.6751 299.2738 -87363.4347 -87368.6352 310.5029 -2.3009 -2.3009 55000000.0000 -2.2600 -2.2600 PRESSURE: 1117000 1.271 0.209357 -0.166242 0.209357 -5.64824 -0.461595 -0.166242 -0.461595 0.686862 GPRESSURE: 1117000 1.271 0.209357 -0.166242 0.209357 -5.64824 -0.461595 -0.166242 -0.461595 0.686862 PRESSAVG: 1117000 0.455952 0.494133 0.135408 0.494133 -6.78935 -0.0341485 0.135408 -0.0341485 -0.0999379 GPRESSAVG: 1117000 0.455952 0.494133 0.135408 0.494133 -6.78935 -0.0341485 0.135408 -0.0341485 -0.0999379 ENERGY: 1117000 2357.3435 728.6600 0.0000 0.0000 -58143.6095 -33964.9868 0.0000 0.0000 1725.1446 -87297.4481 316.9523 -87291.3608 -87286.9066 309.0767 -1.2301 -1.2301 55000000.0000 -2.1444 -2.1444 PRESSURE: 1118000 0.934274 0.0507595 0.607759 0.0507595 -5.949 0.233634 0.607759 0.233634 0.547583 GPRESSURE: 1118000 0.934274 0.0507595 0.607759 0.0507595 -5.949 0.233634 0.607759 0.233634 0.547583 PRESSAVG: 1118000 1.35306 0.475048 0.000726708 0.475048 -6.45714 0.0393127 0.000726708 0.0393127 0.424403 GPRESSAVG: 1118000 1.35306 0.475048 0.000726708 0.475048 -6.45714 0.0393127 0.000726708 0.0393127 0.424403 ENERGY: 1118000 2483.7701 734.0572 0.0000 0.0000 -58085.5555 -34154.4835 0.0000 0.0000 1754.8187 -87267.3931 322.4041 -87270.5945 -87230.2634 310.1551 -1.4890 -1.4890 55000000.0000 -1.5599 -1.5599 PRESSURE: 1119000 -1.02076 0.457426 0.26412 0.457426 -6.42919 0.261844 0.26412 0.261844 -1.02077 GPRESSURE: 1119000 -1.02076 0.457426 0.26412 0.457426 -6.42919 0.261844 0.26412 0.261844 -1.02077 PRESSAVG: 1119000 0.277713 0.8062 0.0348054 0.8062 -6.28481 0.10883 0.0348054 0.10883 0.0620302 GPRESSAVG: 1119000 0.277713 0.8062 0.0348054 0.8062 -6.28481 0.10883 0.0348054 0.10883 0.0620302 ENERGY: 1119000 2445.8748 691.3437 0.0000 0.0000 -57943.3840 -34105.4091 0.0000 0.0000 1683.3538 -87228.2209 309.2742 -87218.2242 -87229.6543 310.0387 -2.8236 -2.8236 55000000.0000 -1.9817 -1.9817 PRESSURE: 1120000 0.921444 0.689401 -0.556504 0.689401 -6.29529 -0.0924128 -0.556504 -0.0924128 1.37196 GPRESSURE: 1120000 0.921444 0.689401 -0.556504 0.689401 -6.29529 -0.0924128 -0.556504 -0.0924128 1.37196 PRESSAVG: 1120000 0.459336 0.38346 -0.0573434 0.38346 -6.43476 0.41765 -0.0573434 0.41765 0.0800647 GPRESSAVG: 1120000 0.459336 0.38346 -0.0573434 0.38346 -6.43476 0.41765 -0.0573434 0.41765 0.0800647 TIMING: 1120000 CPU: 13319.7, 0.0119245/step Wall: 13464, 0.0120481/step, 163.59 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1120000 2505.4100 739.3401 0.0000 0.0000 -58201.8560 -34046.1636 0.0000 0.0000 1685.4971 -87317.7723 309.6680 -87317.1605 -87289.6642 309.7493 -1.3340 -1.3340 55000000.0000 -1.9651 -1.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1120000 WRITING COORDINATES TO DCD FILE AT STEP 1120000 WRITING COORDINATES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1121000 0.0873757 0.521366 -0.628503 0.521366 -6.9976 1.1665 -0.628503 1.1665 -0.660169 GPRESSURE: 1121000 0.0873757 0.521366 -0.628503 0.521366 -6.9976 1.1665 -0.628503 1.1665 -0.660169 PRESSAVG: 1121000 0.469872 0.473611 0.226719 0.473611 -6.41992 0.357969 0.226719 0.357969 0.0458187 GPRESSAVG: 1121000 0.469872 0.473611 0.226719 0.473611 -6.41992 0.357969 0.226719 0.357969 0.0458187 ENERGY: 1121000 2459.3108 718.3341 0.0000 0.0000 -58091.1059 -34131.0960 0.0000 0.0000 1700.5846 -87343.9724 312.4400 -87334.7874 -87341.1380 310.0604 -2.5235 -2.5235 55000000.0000 -1.9681 -1.9681 PRESSURE: 1122000 -0.370832 0.0139678 -1.07311 0.0139678 -8.1035 -0.133832 -1.07311 -0.133832 -0.405202 GPRESSURE: 1122000 -0.370832 0.0139678 -1.07311 0.0139678 -8.1035 -0.133832 -1.07311 -0.133832 -0.405202 PRESSAVG: 1122000 0.194921 0.286469 -0.0490242 0.286469 -6.46965 -0.145111 -0.0490242 -0.145111 0.185614 GPRESSAVG: 1122000 0.194921 0.286469 -0.0490242 0.286469 -6.46965 -0.145111 -0.0490242 -0.145111 0.185614 ENERGY: 1122000 2380.7171 750.1261 0.0000 0.0000 -58005.4700 -34192.5527 0.0000 0.0000 1729.1296 -87338.0500 317.6844 -87329.2013 -87332.8946 310.1895 -2.9598 -2.9598 55000000.0000 -2.0297 -2.0297 PRESSURE: 1123000 -1.40535 0.301167 0.275481 0.301167 -6.24569 0.695523 0.275481 0.695523 -0.0271127 GPRESSURE: 1123000 -1.40535 0.301167 0.275481 0.301167 -6.24569 0.695523 0.275481 0.695523 -0.0271127 PRESSAVG: 1123000 -0.0707875 0.430127 -0.267117 0.430127 -6.5764 -0.140578 -0.267117 -0.140578 0.410933 GPRESSAVG: 1123000 -0.0707875 0.430127 -0.267117 0.430127 -6.5764 -0.140578 -0.267117 -0.140578 0.410933 ENERGY: 1123000 2432.6897 730.0596 0.0000 0.0000 -58012.5281 -34156.5815 0.0000 0.0000 1679.1405 -87327.2197 308.5002 -87317.2564 -87327.7929 310.0423 -2.5594 -2.5594 55000000.0000 -2.0788 -2.0788 PRESSURE: 1124000 -0.0436444 -0.662772 0.231214 -0.662772 -6.3735 0.425748 0.231214 0.425748 0.636574 GPRESSURE: 1124000 -0.0436444 -0.662772 0.231214 -0.662772 -6.3735 0.425748 0.231214 0.425748 0.636574 PRESSAVG: 1124000 -0.57963 0.142513 -0.0953811 0.142513 -6.98713 0.0476782 -0.0953811 0.0476782 -0.352518 GPRESSAVG: 1124000 -0.57963 0.142513 -0.0953811 0.142513 -6.98713 0.0476782 -0.0953811 0.0476782 -0.352518 ENERGY: 1124000 2385.1526 720.2450 0.0000 0.0000 -58016.6701 -34113.7092 0.0000 0.0000 1671.7265 -87353.2553 307.1380 -87348.9532 -87333.4749 309.8839 -1.9269 -1.9269 55000000.0000 -2.6398 -2.6398 PRESSURE: 1125000 0.602767 0.869012 -0.208935 0.869012 -6.22525 -0.406345 -0.208935 -0.406345 -0.432773 GPRESSURE: 1125000 0.602767 0.869012 -0.208935 0.869012 -6.22525 -0.406345 -0.208935 -0.406345 -0.432773 PRESSAVG: 1125000 -0.673292 0.15141 0.0771707 0.15141 -6.42628 0.0304671 0.0771707 0.0304671 -0.105265 GPRESSAVG: 1125000 -0.673292 0.15141 0.0771707 0.15141 -6.42628 0.0304671 0.0771707 0.0304671 -0.105265 ENERGY: 1125000 2455.8763 694.9672 0.0000 0.0000 -58081.6939 -34098.7527 0.0000 0.0000 1664.7173 -87364.8858 305.8502 -87356.3972 -87360.9761 310.3362 -2.0184 -2.0184 55000000.0000 -2.4016 -2.4016 PRESSURE: 1126000 -1.67335 -0.540822 1.34331 -0.540822 -6.66177 -0.69555 1.34331 -0.69555 -0.674651 GPRESSURE: 1126000 -1.67335 -0.540822 1.34331 -0.540822 -6.66177 -0.69555 1.34331 -0.69555 -0.674651 PRESSAVG: 1126000 -0.220774 0.336059 -0.102289 0.336059 -6.63373 -0.376221 -0.102289 -0.376221 -0.550234 GPRESSAVG: 1126000 -0.220774 0.336059 -0.102289 0.336059 -6.63373 -0.376221 -0.102289 -0.376221 -0.550234 ENERGY: 1126000 2373.7751 738.3212 0.0000 0.0000 -57987.8538 -34120.9318 0.0000 0.0000 1649.5411 -87347.1482 303.0620 -87330.5771 -87366.4372 309.6402 -3.0033 -3.0033 55000000.0000 -2.4682 -2.4682 PRESSURE: 1127000 -1.42642 -0.753386 -0.220444 -0.753386 -7.66206 -0.267642 -0.220444 -0.267642 -0.0500825 GPRESSURE: 1127000 -1.42642 -0.753386 -0.220444 -0.753386 -7.66206 -0.267642 -0.220444 -0.267642 -0.0500825 PRESSAVG: 1127000 -0.411605 0.0213798 0.259479 0.0213798 -6.99354 -0.395722 0.259479 -0.395722 -0.580771 GPRESSAVG: 1127000 -0.411605 0.0213798 0.259479 0.0213798 -6.99354 -0.395722 0.259479 -0.395722 -0.580771 ENERGY: 1127000 2397.0522 737.4595 0.0000 0.0000 -58016.3913 -34116.5293 0.0000 0.0000 1696.2376 -87302.1713 311.6413 -87296.7333 -87291.6995 310.3842 -3.0462 -3.0462 55000000.0000 -2.6620 -2.6620 PRESSURE: 1128000 -0.462614 0.833568 0.637897 0.833568 -6.97653 -0.366695 0.637897 -0.366695 -0.120179 GPRESSURE: 1128000 -0.462614 0.833568 0.637897 0.833568 -6.97653 -0.366695 0.637897 -0.366695 -0.120179 PRESSAVG: 1128000 -0.0319344 0.0770226 0.208873 0.0770226 -7.03206 -0.313429 0.208873 -0.313429 -0.304487 GPRESSAVG: 1128000 -0.0319344 0.0770226 0.208873 0.0770226 -7.03206 -0.313429 0.208873 -0.313429 -0.304487 ENERGY: 1128000 2459.2769 708.3352 0.0000 0.0000 -58140.1904 -34088.2067 0.0000 0.0000 1713.1462 -87347.6388 314.7479 -87343.7656 -87329.3018 310.2411 -2.5198 -2.5198 55000000.0000 -2.4562 -2.4562 PRESSURE: 1129000 -0.187744 -0.868745 -0.582578 -0.868745 -6.49427 -0.492487 -0.582578 -0.492487 -1.33875 GPRESSURE: 1129000 -0.187744 -0.868745 -0.582578 -0.868745 -6.49427 -0.492487 -0.582578 -0.492487 -1.33875 PRESSAVG: 1129000 -0.491326 0.195017 -0.0998554 0.195017 -7.0524 -0.0786543 -0.0998554 -0.0786543 -0.0795815 GPRESSAVG: 1129000 -0.491326 0.195017 -0.0998554 0.195017 -7.0524 -0.0786543 -0.0998554 -0.0786543 -0.0795815 ENERGY: 1129000 2478.6822 720.4487 0.0000 0.0000 -58020.6322 -34141.4369 0.0000 0.0000 1701.8542 -87261.0840 312.6732 -87249.8462 -87265.9496 309.5781 -2.6736 -2.6736 55000000.0000 -2.5411 -2.5411 PRESSURE: 1130000 0.141128 0.658566 -0.308549 0.658566 -6.25736 -0.420918 -0.308549 -0.420918 1.15935 GPRESSURE: 1130000 0.141128 0.658566 -0.308549 0.658566 -6.25736 -0.420918 -0.308549 -0.420918 1.15935 PRESSAVG: 1130000 -0.276382 -0.0321183 -0.331166 -0.0321183 -6.44424 0.0462604 -0.331166 0.0462604 -0.181615 GPRESSAVG: 1130000 -0.276382 -0.0321183 -0.331166 -0.0321183 -6.44424 0.0462604 -0.331166 0.0462604 -0.181615 TIMING: 1130000 CPU: 13439, 0.0119294/step Wall: 13584.6, 0.0120521/step, 163.61 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1130000 2377.9728 683.2496 0.0000 0.0000 -58021.1932 -34080.4212 0.0000 0.0000 1712.0494 -87328.3427 314.5463 -87327.0063 -87303.6373 309.5987 -1.6523 -1.6523 55000000.0000 -2.3007 -2.3007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 WRITING COORDINATES TO DCD FILE AT STEP 1130000 WRITING COORDINATES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1131000 0.65971 0.552535 0.24449 0.552535 -4.29441 0.572191 0.24449 0.572191 -0.241184 GPRESSURE: 1131000 0.65971 0.552535 0.24449 0.552535 -4.29441 0.572191 0.24449 0.572191 -0.241184 PRESSAVG: 1131000 -0.45948 0.0857099 0.11772 0.0857099 -6.39936 -0.0712208 0.11772 -0.0712208 0.0821443 GPRESSAVG: 1131000 -0.45948 0.0857099 0.11772 0.0857099 -6.39936 -0.0712208 0.11772 -0.0712208 0.0821443 ENERGY: 1131000 2502.7847 733.6771 0.0000 0.0000 -58214.6107 -34042.6881 0.0000 0.0000 1676.2466 -87344.5903 307.9685 -87330.0296 -87356.1600 310.0765 -1.2920 -1.2920 55000000.0000 -2.2589 -2.2589 PRESSURE: 1132000 0.359099 0.0423615 -0.534734 0.0423615 -6.19824 0.430047 -0.534734 0.430047 -0.449278 GPRESSURE: 1132000 0.359099 0.0423615 -0.534734 0.0423615 -6.19824 0.430047 -0.534734 0.430047 -0.449278 PRESSAVG: 1132000 -0.435115 -0.035537 0.042518 -0.035537 -6.39773 0.0361115 0.042518 0.0361115 -0.628911 GPRESSAVG: 1132000 -0.435115 -0.035537 0.042518 -0.035537 -6.39773 0.0361115 0.042518 0.0361115 -0.628911 ENERGY: 1132000 2494.6327 690.0295 0.0000 0.0000 -58003.1264 -34157.6578 0.0000 0.0000 1753.6345 -87222.4874 322.1866 -87221.0085 -87199.8002 309.5674 -2.0961 -2.0961 55000000.0000 -2.4873 -2.4873 PRESSURE: 1133000 -0.88195 -0.0490672 0.753294 -0.0490672 -5.81183 0.386445 0.753294 0.386445 1.36904 GPRESSURE: 1133000 -0.88195 -0.0490672 0.753294 -0.0490672 -5.81183 0.386445 0.753294 0.386445 1.36904 PRESSAVG: 1133000 -0.404759 0.0846692 -0.23234 0.0846692 -6.21238 0.187903 -0.23234 0.187903 0.0432455 GPRESSAVG: 1133000 -0.404759 0.0846692 -0.23234 0.0846692 -6.21238 0.187903 -0.23234 0.187903 0.0432455 ENERGY: 1133000 2438.9578 696.6033 0.0000 0.0000 -58093.2530 -34067.9414 0.0000 0.0000 1662.2868 -87363.3465 305.4037 -87356.4282 -87354.6252 309.4074 -1.7749 -1.7749 55000000.0000 -2.1913 -2.1913 PRESSURE: 1134000 -2.35887 -0.669992 0.626055 -0.669992 -6.54231 0.182728 0.626055 0.182728 0.234941 GPRESSURE: 1134000 -2.35887 -0.669992 0.626055 -0.669992 -6.54231 0.182728 0.626055 0.182728 0.234941 PRESSAVG: 1134000 -0.588403 -0.165459 -0.198988 -0.165459 -6.02098 0.015241 -0.198988 0.015241 -0.0784302 GPRESSAVG: 1134000 -0.588403 -0.165459 -0.198988 -0.165459 -6.02098 0.015241 -0.198988 0.015241 -0.0784302 ENERGY: 1134000 2466.5956 681.6932 0.0000 0.0000 -57946.3827 -34218.1708 0.0000 0.0000 1694.1410 -87322.1237 311.2561 -87310.1369 -87328.8514 310.2338 -2.8887 -2.8887 55000000.0000 -2.2293 -2.2293 PRESSURE: 1135000 -1.34422 0.692904 0.808696 0.692904 -7.69861 -0.616122 0.808696 -0.616122 0.737186 GPRESSURE: 1135000 -1.34422 0.692904 0.808696 0.692904 -7.69861 -0.616122 0.808696 -0.616122 0.737186 PRESSAVG: 1135000 -0.45988 -0.10998 0.0712695 -0.10998 -6.20921 -0.504329 0.0712695 -0.504329 -0.205181 GPRESSAVG: 1135000 -0.45988 -0.10998 0.0712695 -0.10998 -6.20921 -0.504329 0.0712695 -0.504329 -0.205181 ENERGY: 1135000 2410.1938 693.8986 0.0000 0.0000 -58089.5930 -34122.7403 0.0000 0.0000 1709.9726 -87398.2683 314.1648 -87391.3680 -87389.6533 309.8503 -2.7685 -2.7685 55000000.0000 -2.2914 -2.2914 PRESSURE: 1136000 -0.506759 0.299569 0.123265 0.299569 -6.24438 -0.632099 0.123265 -0.632099 -0.937993 GPRESSURE: 1136000 -0.506759 0.299569 0.123265 0.299569 -6.24438 -0.632099 0.123265 -0.632099 -0.937993 PRESSAVG: 1136000 -0.301372 0.541021 0.396418 0.541021 -6.78744 -0.045966 0.396418 -0.045966 -0.161777 GPRESSAVG: 1136000 -0.301372 0.541021 0.396418 0.541021 -6.78744 -0.045966 0.396418 -0.045966 -0.161777 ENERGY: 1136000 2362.9805 725.7829 0.0000 0.0000 -58050.7299 -34108.2164 0.0000 0.0000 1624.7060 -87445.4770 298.4992 -87432.9197 -87450.7320 310.0668 -2.5630 -2.5630 55000000.0000 -2.4169 -2.4169 PRESSURE: 1137000 -0.0390629 0.615308 0.286273 0.615308 -6.56275 0.552301 0.286273 0.552301 0.308674 GPRESSURE: 1137000 -0.0390629 0.615308 0.286273 0.615308 -6.56275 0.552301 0.286273 0.552301 0.308674 PRESSAVG: 1137000 0.324294 0.356987 0.410096 0.356987 -6.24546 -0.113332 0.410096 -0.113332 -0.265113 GPRESSAVG: 1137000 0.324294 0.356987 0.410096 0.356987 -6.24546 -0.113332 0.410096 -0.113332 -0.265113 ENERGY: 1137000 2408.3065 740.0678 0.0000 0.0000 -58111.9226 -34101.9397 0.0000 0.0000 1683.9281 -87381.5599 309.3798 -87382.6813 -87349.5459 309.8955 -2.0977 -2.0977 55000000.0000 -2.0621 -2.0621 PRESSURE: 1138000 -0.0479839 -0.284482 1.23484 -0.284482 -6.43148 0.622397 1.23484 0.622397 -1.63077 GPRESSURE: 1138000 -0.0479839 -0.284482 1.23484 -0.284482 -6.43148 0.622397 1.23484 0.622397 -1.63077 PRESSAVG: 1138000 0.406198 0.220762 0.250265 0.220762 -5.94144 0.0167669 0.250265 0.0167669 0.315561 GPRESSAVG: 1138000 0.406198 0.220762 0.250265 0.220762 -5.94144 0.0167669 0.250265 0.0167669 0.315561 ENERGY: 1138000 2380.1408 738.8871 0.0000 0.0000 -57908.2934 -34219.0121 0.0000 0.0000 1614.1254 -87394.1521 296.5553 -87385.7474 -87389.1855 310.7015 -2.7034 -2.7034 55000000.0000 -1.7399 -1.7399 PRESSURE: 1139000 -1.525 0.825861 0.800244 0.825861 -7.26614 -0.245379 0.800244 -0.245379 -1.2237 GPRESSURE: 1139000 -1.525 0.825861 0.800244 0.825861 -7.26614 -0.245379 0.800244 -0.245379 -1.2237 PRESSAVG: 1139000 0.121583 0.444956 0.314855 0.444956 -6.0346 0.191655 0.314855 0.191655 0.174619 GPRESSAVG: 1139000 0.121583 0.444956 0.314855 0.444956 -6.0346 0.191655 0.314855 0.191655 0.174619 ENERGY: 1139000 2471.9629 683.9986 0.0000 0.0000 -58115.9099 -34184.5107 0.0000 0.0000 1676.9230 -87467.5361 308.0928 -87461.6227 -87453.6261 310.0409 -3.3383 -3.3383 55000000.0000 -1.9128 -1.9128 PRESSURE: 1140000 -0.899741 0.569308 0.19949 0.569308 -6.70369 0.325778 0.19949 0.325778 0.0465539 GPRESSURE: 1140000 -0.899741 0.569308 0.19949 0.569308 -6.70369 0.325778 0.19949 0.325778 0.0465539 PRESSAVG: 1140000 -0.286122 0.511985 -0.00372226 0.511985 -6.09883 0.0109262 -0.00372226 0.0109262 -0.156652 GPRESSAVG: 1140000 -0.286122 0.511985 -0.00372226 0.511985 -6.09883 0.0109262 -0.00372226 0.0109262 -0.156652 TIMING: 1140000 CPU: 13558.8, 0.011977/step Wall: 13705.3, 0.0120756/step, 163.896 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 2412.4372 708.9630 0.0000 0.0000 -57980.4054 -34169.5164 0.0000 0.0000 1657.9667 -87370.5550 304.6100 -87357.1927 -87379.7406 310.3583 -2.5190 -2.5190 55000000.0000 -2.1805 -2.1805 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 WRITING COORDINATES TO DCD FILE AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1141000 1.87159 0.448443 0.444855 0.448443 -4.10158 0.531207 0.444855 0.531207 1.32977 GPRESSURE: 1141000 1.87159 0.448443 0.444855 0.448443 -4.10158 0.531207 0.444855 0.531207 1.32977 PRESSAVG: 1141000 0.314174 0.552793 0.133072 0.552793 -6.12596 -0.0848474 0.133072 -0.0848474 -0.127947 GPRESSAVG: 1141000 0.314174 0.552793 0.133072 0.552793 -6.12596 -0.0848474 0.133072 -0.0848474 -0.127947 ENERGY: 1141000 2443.4013 698.5462 0.0000 0.0000 -58175.7947 -34024.4385 0.0000 0.0000 1618.7083 -87439.5774 297.3973 -87425.4562 -87450.1802 309.6101 -0.3001 -0.3001 55000000.0000 -1.9799 -1.9799 PRESSURE: 1142000 -0.909268 0.870789 0.503268 0.870789 -5.87504 0.0815727 0.503268 0.0815727 0.631209 GPRESSURE: 1142000 -0.909268 0.870789 0.503268 0.870789 -5.87504 0.0815727 0.503268 0.0815727 0.631209 PRESSAVG: 1142000 -0.0923578 0.417405 0.475144 0.417405 -6.11996 -0.148447 0.475144 -0.148447 -0.232303 GPRESSAVG: 1142000 -0.0923578 0.417405 0.475144 0.417405 -6.11996 -0.148447 0.475144 -0.148447 -0.232303 ENERGY: 1142000 2364.5912 691.6408 0.0000 0.0000 -58012.6840 -34052.6622 0.0000 0.0000 1688.5435 -87320.5707 310.2277 -87310.1646 -87322.2272 309.7287 -2.0510 -2.0510 55000000.0000 -2.1482 -2.1482 PRESSURE: 1143000 0.802607 0.855471 0.866693 0.855471 -6.93918 -0.0908833 0.866693 -0.0908833 0.371143 GPRESSURE: 1143000 0.802607 0.855471 0.866693 0.855471 -6.93918 -0.0908833 0.866693 -0.0908833 0.371143 PRESSAVG: 1143000 0.0982329 0.71268 0.264435 0.71268 -6.42692 -0.228837 0.264435 -0.228837 0.145787 GPRESSAVG: 1143000 0.0982329 0.71268 0.264435 0.71268 -6.42692 -0.228837 0.264435 -0.228837 0.145787 ENERGY: 1143000 2432.3245 718.7730 0.0000 0.0000 -58129.8838 -34094.4745 0.0000 0.0000 1683.6280 -87389.6328 309.3246 -87391.3979 -87355.6136 309.8453 -1.9218 -1.9218 55000000.0000 -2.0610 -2.0610 PRESSURE: 1144000 -2.82961 0.0303758 0.00279393 0.0303758 -6.28802 0.38346 0.00279393 0.38346 -0.0926987 GPRESSURE: 1144000 -2.82961 0.0303758 0.00279393 0.0303758 -6.28802 0.38346 0.00279393 0.38346 -0.0926987 PRESSAVG: 1144000 -0.157339 0.373803 0.205127 0.373803 -6.16502 0.010252 0.205127 0.010252 -0.263801 GPRESSAVG: 1144000 -0.157339 0.373803 0.205127 0.373803 -6.16502 0.010252 0.205127 0.010252 -0.263801 ENERGY: 1144000 2380.8773 674.9159 0.0000 0.0000 -57957.2823 -34155.5688 0.0000 0.0000 1667.9871 -87389.0707 306.4510 -87377.0587 -87395.4829 310.1817 -3.0701 -3.0701 55000000.0000 -2.1954 -2.1954 PRESSURE: 1145000 -0.302676 0.950231 -0.467696 0.950231 -5.56019 -0.567259 -0.467696 -0.567259 0.778147 GPRESSURE: 1145000 -0.302676 0.950231 -0.467696 0.950231 -5.56019 -0.567259 -0.467696 -0.567259 0.778147 PRESSAVG: 1145000 -0.885086 0.152776 0.0727747 0.152776 -6.41812 -0.0641385 0.0727747 -0.0641385 -0.199893 GPRESSAVG: 1145000 -0.885086 0.152776 0.0727747 0.152776 -6.41812 -0.0641385 0.0727747 -0.0641385 -0.199893 ENERGY: 1145000 2428.5721 686.9380 0.0000 0.0000 -58024.4695 -34170.4391 0.0000 0.0000 1669.3328 -87410.0658 306.6982 -87397.7785 -87415.9752 310.0928 -1.6949 -1.6949 55000000.0000 -2.5010 -2.5010 PRESSURE: 1146000 -0.508548 -0.0014467 0.373978 -0.0014467 -6.70047 -0.243664 0.373978 -0.243664 -0.213377 GPRESSURE: 1146000 -0.508548 -0.0014467 0.373978 -0.0014467 -6.70047 -0.243664 0.373978 -0.243664 -0.213377 PRESSAVG: 1146000 -0.664436 0.00746194 0.109679 0.00746194 -6.28878 0.0908215 0.109679 0.0908215 -0.0161753 GPRESSAVG: 1146000 -0.664436 0.00746194 0.109679 0.00746194 -6.28878 0.0908215 0.109679 0.0908215 -0.0161753 ENERGY: 1146000 2368.1923 669.3156 0.0000 0.0000 -57913.7683 -34154.7782 0.0000 0.0000 1731.2605 -87299.7782 318.0759 -87294.1265 -87287.7412 309.6508 -2.4741 -2.4741 55000000.0000 -2.3231 -2.3231 PRESSURE: 1147000 0.304396 0.982038 -0.451546 0.982038 -4.85698 -0.224982 -0.451546 -0.224982 0.727347 GPRESSURE: 1147000 0.304396 0.982038 -0.451546 0.982038 -4.85698 -0.224982 -0.451546 -0.224982 0.727347 PRESSAVG: 1147000 -0.539252 0.0534964 -0.228624 0.0534964 -6.24876 -0.170717 -0.228624 -0.170717 -0.230532 GPRESSAVG: 1147000 -0.539252 0.0534964 -0.228624 0.0534964 -6.24876 -0.170717 -0.228624 -0.170717 -0.230532 ENERGY: 1147000 2451.3188 688.5980 0.0000 0.0000 -58066.9570 -34109.8047 0.0000 0.0000 1703.5265 -87333.3184 312.9805 -87325.1203 -87327.2634 310.5200 -1.2751 -1.2751 55000000.0000 -2.3395 -2.3395 PRESSURE: 1148000 0.142806 0.109159 -0.598362 0.109159 -6.63746 -0.192596 -0.598362 -0.192596 -1.45484 GPRESSURE: 1148000 0.142806 0.109159 -0.598362 0.109159 -6.63746 -0.192596 -0.598362 -0.192596 -1.45484 PRESSAVG: 1148000 0.219998 0.414651 -0.156234 0.414651 -6.42119 -0.208734 -0.156234 -0.208734 0.0198013 GPRESSAVG: 1148000 0.219998 0.414651 -0.156234 0.414651 -6.42119 -0.208734 -0.156234 -0.208734 0.0198013 ENERGY: 1148000 2402.4120 716.8176 0.0000 0.0000 -58068.2045 -34091.2476 0.0000 0.0000 1675.6056 -87364.6169 307.8507 -87354.9773 -87364.4684 310.2582 -2.6498 -2.6498 55000000.0000 -2.0605 -2.0605 PRESSURE: 1149000 0.00281552 1.07206 -0.23619 1.07206 -6.19573 -0.0873666 -0.23619 -0.0873666 -1.37668 GPRESSURE: 1149000 0.00281552 1.07206 -0.23619 1.07206 -6.19573 -0.0873666 -0.23619 -0.0873666 -1.37668 PRESSAVG: 1149000 -0.0496021 0.472939 -0.26862 0.472939 -6.65773 -0.121788 -0.26862 -0.121788 0.0261821 GPRESSAVG: 1149000 -0.0496021 0.472939 -0.26862 0.472939 -6.65773 -0.121788 -0.26862 -0.121788 0.0261821 ENERGY: 1149000 2387.6750 699.1323 0.0000 0.0000 -57995.7014 -34103.2582 0.0000 0.0000 1745.3600 -87266.7922 320.6663 -87260.8816 -87257.3591 310.2987 -2.5232 -2.5232 55000000.0000 -2.2271 -2.2271 PRESSURE: 1150000 0.182607 0.979725 0.221469 0.979725 -7.40331 0.241955 0.221469 0.241955 -0.95001 GPRESSURE: 1150000 0.182607 0.979725 0.221469 0.979725 -7.40331 0.241955 0.221469 0.241955 -0.95001 PRESSAVG: 1150000 0.2045 0.181476 -0.315528 0.181476 -6.34813 0.105127 -0.315528 0.105127 -0.130563 GPRESSAVG: 1150000 0.2045 0.181476 -0.315528 0.181476 -6.34813 0.105127 -0.315528 0.105127 -0.130563 TIMING: 1150000 CPU: 13678.3, 0.0119559/step Wall: 13826.2, 0.0120898/step, 164.055 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1150000 2397.3548 716.6119 0.0000 0.0000 -58087.5493 -34148.1120 0.0000 0.0000 1666.1515 -87455.5431 306.1138 -87447.8479 -87446.2415 309.8543 -2.7236 -2.7236 55000000.0000 -2.0914 -2.0914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 WRITING COORDINATES TO DCD FILE AT STEP 1150000 WRITING COORDINATES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1151000 -0.0687158 0.398861 0.0460044 0.398861 -6.05687 0.164911 0.0460044 0.164911 0.412063 GPRESSURE: 1151000 -0.0687158 0.398861 0.0460044 0.398861 -6.05687 0.164911 0.0460044 0.164911 0.412063 PRESSAVG: 1151000 -0.0271204 0.396397 -0.231255 0.396397 -6.79 0.000465471 -0.231255 0.000465471 -0.239272 GPRESSAVG: 1151000 -0.0271204 0.396397 -0.231255 0.396397 -6.79 0.000465471 -0.231255 0.000465471 -0.239272 ENERGY: 1151000 2384.5825 694.0860 0.0000 0.0000 -58013.0336 -34134.8732 0.0000 0.0000 1682.0560 -87387.1823 309.0358 -87379.9371 -87378.0294 310.3537 -1.9045 -1.9045 55000000.0000 -2.3521 -2.3521 PRESSURE: 1152000 0.59514 0.380833 -0.230431 0.380833 -6.25392 -0.0256878 -0.230431 -0.0256878 0.0862 GPRESSURE: 1152000 0.59514 0.380833 -0.230431 0.380833 -6.25392 -0.0256878 -0.230431 -0.0256878 0.0862 PRESSAVG: 1152000 -0.2197 0.490372 0.222017 0.490372 -6.55964 -0.0894995 0.222017 -0.0894995 -0.145911 GPRESSAVG: 1152000 -0.2197 0.490372 0.222017 0.490372 -6.55964 -0.0894995 0.222017 -0.0894995 -0.145911 ENERGY: 1152000 2397.4667 690.0459 0.0000 0.0000 -58012.7376 -34162.5440 0.0000 0.0000 1711.3261 -87376.4428 314.4135 -87374.8336 -87351.1239 310.1389 -1.8575 -1.8575 55000000.0000 -2.3084 -2.3084 PRESSURE: 1153000 -0.060587 0.158997 -0.365229 0.158997 -6.24665 0.271263 -0.365229 0.271263 0.889 GPRESSURE: 1153000 -0.060587 0.158997 -0.365229 0.158997 -6.24665 0.271263 -0.365229 0.271263 0.889 PRESSAVG: 1153000 0.163924 0.295961 -0.0656989 0.295961 -6.60556 -0.387422 -0.0656989 -0.387422 0.288668 GPRESSAVG: 1153000 0.163924 0.295961 -0.0656989 0.295961 -6.60556 -0.387422 -0.0656989 -0.387422 0.288668 ENERGY: 1153000 2474.2498 658.1046 0.0000 0.0000 -57949.3633 -34249.4094 0.0000 0.0000 1711.4268 -87354.9915 314.4320 -87349.4031 -87343.3532 309.0531 -1.8061 -1.8061 55000000.0000 -2.0510 -2.0510 PRESSURE: 1154000 0.364691 -0.383438 -0.0260079 -0.383438 -7.0627 -0.040991 -0.0260079 -0.040991 0.0943704 GPRESSURE: 1154000 0.364691 -0.383438 -0.0260079 -0.383438 -7.0627 -0.040991 -0.0260079 -0.040991 0.0943704 PRESSAVG: 1154000 -0.0448852 0.140842 -0.398074 0.140842 -6.79985 -0.215721 -0.398074 -0.215721 0.241834 GPRESSAVG: 1154000 -0.0448852 0.140842 -0.398074 0.140842 -6.79985 -0.215721 -0.398074 -0.215721 0.241834 ENERGY: 1154000 2406.9541 705.3283 0.0000 0.0000 -57972.2508 -34171.6407 0.0000 0.0000 1638.4281 -87393.1810 301.0203 -87381.6876 -87397.1294 309.9307 -2.2012 -2.2012 55000000.0000 -2.2010 -2.2010 PRESSURE: 1155000 -0.588499 -0.270488 0.331399 -0.270488 -7.59487 0.15291 0.331399 0.15291 -2.04998 GPRESSURE: 1155000 -0.588499 -0.270488 0.331399 -0.270488 -7.59487 0.15291 0.331399 0.15291 -2.04998 PRESSAVG: 1155000 -0.518755 0.0240274 -0.041122 0.0240274 -6.88564 -0.0441785 -0.041122 -0.0441785 0.191731 GPRESSAVG: 1155000 -0.518755 0.0240274 -0.041122 0.0240274 -6.88564 -0.0441785 -0.041122 -0.0441785 0.191731 ENERGY: 1155000 2467.6242 717.2214 0.0000 0.0000 -57987.9309 -34240.8287 0.0000 0.0000 1667.5792 -87376.3348 306.3761 -87366.5456 -87376.4283 309.9342 -3.4111 -3.4111 55000000.0000 -2.4042 -2.4042 PRESSURE: 1156000 0.612782 0.378289 0.17126 0.378289 -6.34395 -0.368721 0.17126 -0.368721 0.909995 GPRESSURE: 1156000 0.612782 0.378289 0.17126 0.378289 -6.34395 -0.368721 0.17126 -0.368721 0.909995 PRESSAVG: 1156000 -0.449388 -0.0565733 0.0721076 -0.0565733 -7.18226 -0.0604425 0.0721076 -0.0604425 -0.0685683 GPRESSAVG: 1156000 -0.449388 -0.0565733 0.0721076 -0.0565733 -7.18226 -0.0604425 0.0721076 -0.0604425 -0.0685683 ENERGY: 1156000 2404.1328 709.9249 0.0000 0.0000 -57985.7726 -34176.7894 0.0000 0.0000 1662.2257 -87386.2786 305.3925 -87371.8705 -87397.8800 310.7977 -1.6071 -1.6071 55000000.0000 -2.5667 -2.5667 PRESSURE: 1157000 0.817038 0.472029 -1.02927 0.472029 -7.51785 -0.579272 -1.02927 -0.579272 -1.54859 GPRESSURE: 1157000 0.817038 0.472029 -1.02927 0.472029 -7.51785 -0.579272 -1.02927 -0.579272 -1.54859 PRESSAVG: 1157000 0.842356 -0.00846557 0.122972 -0.00846557 -6.36365 -0.146614 0.122972 -0.146614 0.262255 GPRESSAVG: 1157000 0.842356 -0.00846557 0.122972 -0.00846557 -6.36365 -0.146614 0.122972 -0.146614 0.262255 ENERGY: 1157000 2504.1755 691.9506 0.0000 0.0000 -58018.7906 -34288.7234 0.0000 0.0000 1670.4282 -87440.9598 306.8995 -87435.3709 -87425.7327 309.4497 -2.7498 -2.7498 55000000.0000 -1.7530 -1.7530 PRESSURE: 1158000 1.17606 0.367517 0.155789 0.367517 -6.05594 -0.229894 0.155789 -0.229894 -0.337473 GPRESSURE: 1158000 1.17606 0.367517 0.155789 0.367517 -6.05594 -0.229894 0.155789 -0.229894 -0.337473 PRESSAVG: 1158000 0.49162 -0.0189963 0.167373 -0.0189963 -6.59557 -0.0977208 0.167373 -0.0977208 0.225913 GPRESSAVG: 1158000 0.49162 -0.0189963 0.167373 -0.0189963 -6.59557 -0.0977208 0.167373 -0.0977208 0.225913 ENERGY: 1158000 2465.6744 652.7943 0.0000 0.0000 -57970.3524 -34217.1482 0.0000 0.0000 1654.9308 -87414.1011 304.0522 -87403.5528 -87416.0799 310.7709 -1.7391 -1.7391 55000000.0000 -1.9593 -1.9593 PRESSURE: 1159000 1.23982 0.139085 0.70165 0.139085 -5.24467 -1.52915 0.70165 -1.52915 1.93823 GPRESSURE: 1159000 1.23982 0.139085 0.70165 0.139085 -5.24467 -1.52915 0.70165 -1.52915 1.93823 PRESSAVG: 1159000 0.551754 -0.254545 0.345067 -0.254545 -6.32139 -0.0420358 0.345067 -0.0420358 0.173313 GPRESSAVG: 1159000 0.551754 -0.254545 0.345067 -0.254545 -6.32139 -0.0420358 0.345067 -0.0420358 0.173313 ENERGY: 1159000 2434.8059 710.3945 0.0000 0.0000 -58075.5657 -34179.4216 0.0000 0.0000 1642.6054 -87467.1815 301.7877 -87454.5975 -87473.7932 309.5780 -0.6889 -0.6889 55000000.0000 -1.8654 -1.8654 PRESSURE: 1160000 0.657446 -0.155681 -0.684931 -0.155681 -5.91249 -0.820331 -0.684931 -0.820331 -0.540751 GPRESSURE: 1160000 0.657446 -0.155681 -0.684931 -0.155681 -5.91249 -0.820331 -0.684931 -0.820331 -0.540751 PRESSAVG: 1160000 0.629659 0.142257 0.0305616 0.142257 -5.8347 -0.195334 0.0305616 -0.195334 0.0419012 GPRESSAVG: 1160000 0.629659 0.142257 0.0305616 0.142257 -5.8347 -0.195334 0.0305616 -0.195334 0.0419012 TIMING: 1160000 CPU: 13798, 0.011961/step Wall: 13946.8, 0.0120545/step, 163.543 hours remaining, 11572 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1160000 2416.5189 660.5758 0.0000 0.0000 -57922.6349 -34186.4117 0.0000 0.0000 1730.1024 -87301.8495 317.8631 -87293.8146 -87299.8050 310.4774 -1.9319 -1.9319 55000000.0000 -1.7210 -1.7210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1160000 WRITING COORDINATES TO DCD FILE AT STEP 1160000 WRITING COORDINATES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1160000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1161000 0.893056 1.08059 0.254974 1.08059 -5.55768 0.575989 0.254974 0.575989 -0.66636 GPRESSURE: 1161000 0.893056 1.08059 0.254974 1.08059 -5.55768 0.575989 0.254974 0.575989 -0.66636 PRESSAVG: 1161000 0.460259 0.0685943 -0.182906 0.0685943 -6.51808 0.168759 -0.182906 0.168759 -0.0757039 GPRESSAVG: 1161000 0.460259 0.0685943 -0.182906 0.0685943 -6.51808 0.168759 -0.182906 0.168759 -0.0757039 ENERGY: 1161000 2406.6789 695.4909 0.0000 0.0000 -58017.7521 -34172.8078 0.0000 0.0000 1671.6908 -87416.6994 307.1315 -87405.3456 -87420.4716 309.7089 -1.7770 -1.7770 55000000.0000 -2.0445 -2.0445 PRESSURE: 1162000 0.190306 -0.361081 0.0810555 -0.361081 -6.1925 0.336033 0.0810555 0.336033 -0.500429 GPRESSURE: 1162000 0.190306 -0.361081 0.0810555 -0.361081 -6.1925 0.336033 0.0810555 0.336033 -0.500429 PRESSAVG: 1162000 -0.271982 0.0791843 0.00291152 0.0791843 -6.71442 0.125043 0.00291152 0.125043 -0.188845 GPRESSAVG: 1162000 -0.271982 0.0791843 0.00291152 0.0791843 -6.71442 0.125043 0.00291152 0.125043 -0.188845 ENERGY: 1162000 2409.4995 698.3493 0.0000 0.0000 -58014.7850 -34136.2680 0.0000 0.0000 1687.1538 -87356.0503 309.9724 -87339.1410 -87377.3113 310.0576 -2.1675 -2.1675 55000000.0000 -2.3917 -2.3917 PRESSURE: 1163000 -0.695564 -0.211458 0.603856 -0.211458 -7.15834 1.26183 0.603856 1.26183 1.10744 GPRESSURE: 1163000 -0.695564 -0.211458 0.603856 -0.211458 -7.15834 1.26183 0.603856 1.26183 1.10744 PRESSAVG: 1163000 -1.00821 -0.0102204 0.00309921 -0.0102204 -7.02562 0.297945 0.00309921 0.297945 -0.0421139 GPRESSAVG: 1163000 -1.00821 -0.0102204 0.00309921 -0.0102204 -7.02562 0.297945 0.00309921 0.297945 -0.0421139 ENERGY: 1163000 2402.7122 724.7556 0.0000 0.0000 -57964.3580 -34225.4303 0.0000 0.0000 1751.5688 -87310.7517 321.8071 -87312.2134 -87279.6981 310.0159 -2.2488 -2.2488 55000000.0000 -2.6920 -2.6920 PRESSURE: 1164000 -1.68769 0.275301 1.6482 0.275301 -7.2155 0.851578 1.6482 0.851578 -0.996853 GPRESSURE: 1164000 -1.68769 0.275301 1.6482 0.275301 -7.2155 0.851578 1.6482 0.851578 -0.996853 PRESSAVG: 1164000 -0.768866 -0.137821 0.524717 -0.137821 -6.88225 -0.0573576 0.524717 -0.0573576 0.0787626 GPRESSAVG: 1164000 -0.768866 -0.137821 0.524717 -0.137821 -6.88225 -0.0573576 0.524717 -0.0573576 0.0787626 ENERGY: 1164000 2384.9608 690.7297 0.0000 0.0000 -57938.3800 -34248.6762 0.0000 0.0000 1673.4915 -87437.8744 307.4623 -87432.4591 -87423.0207 310.7524 -3.3000 -3.3000 55000000.0000 -2.5241 -2.5241 PRESSURE: 1165000 0.128033 0.653902 0.191848 0.653902 -6.7245 0.0951623 0.191848 0.0951623 1.44885 GPRESSURE: 1165000 0.128033 0.653902 0.191848 0.653902 -6.7245 0.0951623 0.191848 0.0951623 1.44885 PRESSAVG: 1165000 -0.0423878 0.32461 0.49939 0.32461 -6.63232 -0.0939093 0.49939 -0.0939093 0.256755 GPRESSAVG: 1165000 -0.0423878 0.32461 0.49939 0.32461 -6.63232 -0.0939093 0.49939 -0.0939093 0.256755 ENERGY: 1165000 2458.6180 693.9149 0.0000 0.0000 -58081.6843 -34134.4372 0.0000 0.0000 1628.3853 -87435.2033 299.1752 -87417.8664 -87455.8357 311.0311 -1.7159 -1.7159 55000000.0000 -2.1393 -2.1393 PRESSURE: 1166000 -1.41782 -0.306168 0.220493 -0.306168 -8.7559 -0.297102 0.220493 -0.297102 0.0428766 GPRESSURE: 1166000 -1.41782 -0.306168 0.220493 -0.306168 -8.7559 -0.297102 0.220493 -0.297102 0.0428766 PRESSAVG: 1166000 -0.235089 -0.142528 0.284062 -0.142528 -6.72128 0.0525521 0.284062 0.0525521 0.32945 GPRESSAVG: 1166000 -0.235089 -0.142528 0.284062 -0.142528 -6.72128 0.0525521 0.284062 0.0525521 0.32945 ENERGY: 1166000 2484.4819 679.5524 0.0000 0.0000 -58016.1619 -34279.8197 0.0000 0.0000 1745.5366 -87386.4108 320.6988 -87382.3086 -87369.7775 310.2323 -3.3769 -3.3769 55000000.0000 -2.2090 -2.2090 PRESSURE: 1167000 -0.412874 -0.419815 0.332363 -0.419815 -8.133 -0.217798 0.332363 -0.217798 0.124636 GPRESSURE: 1167000 -0.412874 -0.419815 0.332363 -0.419815 -8.133 -0.217798 0.332363 -0.217798 0.124636 PRESSAVG: 1167000 -1.15144 -0.286807 0.333028 -0.286807 -7.3242 0.137998 0.333028 0.137998 -0.110496 GPRESSAVG: 1167000 -1.15144 -0.286807 0.333028 -0.286807 -7.3242 0.137998 0.333028 0.137998 -0.110496 ENERGY: 1167000 2463.9131 720.4828 0.0000 0.0000 -58040.7249 -34236.4185 0.0000 0.0000 1733.0464 -87359.7011 318.4040 -87358.9367 -87335.6294 310.2914 -2.8071 -2.8071 55000000.0000 -2.8620 -2.8620 PRESSURE: 1168000 0.400427 -0.663674 0.767478 -0.663674 -5.9201 -0.456458 0.767478 -0.456458 2.47296 GPRESSURE: 1168000 0.400427 -0.663674 0.767478 -0.663674 -5.9201 -0.456458 0.767478 -0.456458 2.47296 PRESSAVG: 1168000 -0.173537 -0.18335 0.288435 -0.18335 -6.43427 0.148568 0.288435 0.148568 0.433235 GPRESSAVG: 1168000 -0.173537 -0.18335 0.288435 -0.18335 -6.43427 0.148568 0.288435 0.148568 0.433235 ENERGY: 1168000 2411.9933 716.8144 0.0000 0.0000 -57995.8219 -34235.8415 0.0000 0.0000 1718.3934 -87384.4623 315.7119 -87375.6700 -87383.0940 309.3930 -1.0156 -1.0156 55000000.0000 -2.0582 -2.0582 PRESSURE: 1169000 -1.21918 -0.808681 0.0237725 -0.808681 -7.4205 -0.648392 0.0237725 -0.648392 -0.336555 GPRESSURE: 1169000 -1.21918 -0.808681 0.0237725 -0.808681 -7.4205 -0.648392 0.0237725 -0.648392 -0.336555 PRESSAVG: 1169000 -0.274281 -0.377645 0.130903 -0.377645 -6.81369 0.0371002 0.130903 0.0371002 0.487951 GPRESSAVG: 1169000 -0.274281 -0.377645 0.130903 -0.377645 -6.81369 0.0371002 0.130903 0.0371002 0.487951 ENERGY: 1169000 2459.9811 723.7853 0.0000 0.0000 -57948.9668 -34295.2721 0.0000 0.0000 1651.8963 -87408.5762 303.4947 -87399.8125 -87405.5845 309.4958 -2.9921 -2.9921 55000000.0000 -2.2000 -2.2000 PRESSURE: 1170000 1.18841 -0.347312 -0.127612 -0.347312 -4.83427 0.336928 -0.127612 0.336928 -0.00324712 GPRESSURE: 1170000 1.18841 -0.347312 -0.127612 -0.347312 -4.83427 0.336928 -0.127612 0.336928 -0.00324712 PRESSAVG: 1170000 -0.112527 -0.16034 0.343285 -0.16034 -6.98907 0.0618953 0.343285 0.0618953 0.150033 GPRESSAVG: 1170000 -0.112527 -0.16034 0.343285 -0.16034 -6.98907 0.0618953 0.343285 0.0618953 0.150033 TIMING: 1170000 CPU: 13918.1, 0.0120181/step Wall: 14069.1, 0.0122343/step, 165.948 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1170000 2435.9349 694.4920 0.0000 0.0000 -58070.6791 -34103.9376 0.0000 0.0000 1726.3104 -87317.8794 317.1664 -87313.1317 -87302.4685 310.6238 -1.2164 -1.2164 55000000.0000 -2.3172 -2.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 WRITING COORDINATES TO DCD FILE AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1171000 0.477325 0.579771 -0.00323974 0.579771 -6.43509 -0.496816 -0.00323974 -0.496816 0.212855 GPRESSURE: 1171000 0.477325 0.579771 -0.00323974 0.579771 -6.43509 -0.496816 -0.00323974 -0.496816 0.212855 PRESSAVG: 1171000 0.458062 0.0117328 0.0340817 0.0117328 -6.58114 -0.071165 0.0340817 -0.071165 0.211648 GPRESSAVG: 1171000 0.458062 0.0117328 0.0340817 0.0117328 -6.58114 -0.071165 0.0340817 -0.071165 0.211648 ENERGY: 1171000 2457.6423 689.5204 0.0000 0.0000 -58123.8311 -34109.9551 0.0000 0.0000 1745.5408 -87341.0827 320.6996 -87333.9054 -87333.5529 309.3843 -1.9150 -1.9150 55000000.0000 -1.9705 -1.9705 PRESSURE: 1172000 0.769776 -0.84225 0.747334 -0.84225 -6.09592 -0.582466 0.747334 -0.582466 0.575727 GPRESSURE: 1172000 0.769776 -0.84225 0.747334 -0.84225 -6.09592 -0.582466 0.747334 -0.582466 0.575727 PRESSAVG: 1172000 -0.124706 -0.293807 -0.177401 -0.293807 -6.51623 -0.318531 -0.177401 -0.318531 -0.0503991 GPRESSAVG: 1172000 -0.124706 -0.293807 -0.177401 -0.293807 -6.51623 -0.318531 -0.177401 -0.318531 -0.0503991 ENERGY: 1172000 2457.2627 715.1522 0.0000 0.0000 -58136.1990 -34162.1716 0.0000 0.0000 1665.7188 -87460.2369 306.0343 -87451.1885 -87455.7452 309.2770 -1.5835 -1.5835 55000000.0000 -2.2304 -2.2304 PRESSURE: 1173000 -1.15054 -1.09438 1.28639 -1.09438 -6.39071 -0.16968 1.28639 -0.16968 -0.307446 GPRESSURE: 1173000 -1.15054 -1.09438 1.28639 -1.09438 -6.39071 -0.16968 1.28639 -0.16968 -0.307446 PRESSAVG: 1173000 -0.961528 0.136978 0.350271 0.136978 -6.41975 0.182766 0.350271 0.182766 -0.476854 GPRESSAVG: 1173000 -0.961528 0.136978 0.350271 0.136978 -6.41975 0.182766 0.350271 0.182766 -0.476854 ENERGY: 1173000 2435.8417 661.6775 0.0000 0.0000 -57996.4012 -34244.5458 0.0000 0.0000 1720.2369 -87423.1910 316.0506 -87418.6496 -87409.1794 309.9845 -2.6162 -2.6162 55000000.0000 -2.6194 -2.6194 PRESSURE: 1174000 -0.0797718 0.738001 1.16463 0.738001 -7.45814 -0.442446 1.16463 -0.442446 0.043574 GPRESSURE: 1174000 -0.0797718 0.738001 1.16463 0.738001 -7.45814 -0.442446 1.16463 -0.442446 0.043574 PRESSAVG: 1174000 -0.676569 -0.267784 0.402002 -0.267784 -6.30265 -0.0166534 0.402002 -0.0166534 0.127233 GPRESSAVG: 1174000 -0.676569 -0.267784 0.402002 -0.267784 -6.30265 -0.0166534 0.402002 -0.0166534 0.127233 ENERGY: 1174000 2435.8620 697.7300 0.0000 0.0000 -57986.4395 -34213.4841 0.0000 0.0000 1634.9122 -87431.4195 300.3743 -87415.5149 -87446.7554 309.2002 -2.4981 -2.4981 55000000.0000 -2.2840 -2.2840 PRESSURE: 1175000 -2.21684 0.0592344 0.505102 0.0592344 -6.7656 -0.374366 0.505102 -0.374366 0.0960474 GPRESSURE: 1175000 -2.21684 0.0592344 0.505102 0.0592344 -6.7656 -0.374366 0.505102 -0.374366 0.0960474 PRESSAVG: 1175000 -0.959757 0.0134579 0.35368 0.0134579 -6.14505 0.0673398 0.35368 0.0673398 -0.27521 GPRESSAVG: 1175000 -0.959757 0.0134579 0.35368 0.0134579 -6.14505 0.0673398 0.35368 0.0673398 -0.27521 ENERGY: 1175000 2454.9229 673.6315 0.0000 0.0000 -57937.7168 -34213.9642 0.0000 0.0000 1675.7926 -87347.3340 307.8851 -87338.1846 -87346.9279 309.2400 -2.9621 -2.9621 55000000.0000 -2.4600 -2.4600 PRESSURE: 1176000 0.10006 0.680321 0.158191 0.680321 -5.53955 0.328116 0.158191 0.328116 0.808265 GPRESSURE: 1176000 0.10006 0.680321 0.158191 0.680321 -5.53955 0.328116 0.158191 0.328116 0.808265 PRESSAVG: 1176000 -0.828619 0.136761 -0.124687 0.136761 -6.65725 0.434376 -0.124687 0.434376 -0.283803 GPRESSAVG: 1176000 -0.828619 0.136761 -0.124687 0.136761 -6.65725 0.434376 -0.124687 0.434376 -0.283803 ENERGY: 1176000 2458.0614 713.6987 0.0000 0.0000 -58090.2241 -34174.9023 0.0000 0.0000 1717.5468 -87375.8196 315.5564 -87365.4078 -87377.3836 310.3599 -1.5437 -1.5437 55000000.0000 -2.5899 -2.5899 PRESSURE: 1177000 -0.253784 0.799444 -0.240535 0.799444 -6.79364 -0.302527 -0.240535 -0.302527 -0.842955 GPRESSURE: 1177000 -0.253784 0.799444 -0.240535 0.799444 -6.79364 -0.302527 -0.240535 -0.302527 -0.842955 PRESSAVG: 1177000 -0.693122 0.197724 -0.381484 0.197724 -6.70066 0.213013 -0.381484 0.213013 0.10708 GPRESSAVG: 1177000 -0.693122 0.197724 -0.381484 0.197724 -6.70066 0.213013 -0.381484 0.213013 0.10708 ENERGY: 1177000 2425.7597 650.3818 0.0000 0.0000 -57943.6905 -34267.8636 0.0000 0.0000 1674.2956 -87461.1169 307.6100 -87462.2928 -87427.8717 310.4697 -2.6301 -2.6301 55000000.0000 -2.4289 -2.4289 PRESSURE: 1178000 -0.382639 0.259831 -0.743533 0.259831 -5.87821 0.671929 -0.743533 0.671929 0.907479 GPRESSURE: 1178000 -0.382639 0.259831 -0.743533 0.259831 -5.87821 0.671929 -0.743533 0.671929 0.907479 PRESSAVG: 1178000 -0.427466 0.207972 -0.311138 0.207972 -6.68651 0.0151338 -0.311138 0.0151338 0.152313 GPRESSAVG: 1178000 -0.427466 0.207972 -0.311138 0.207972 -6.68651 0.0151338 -0.311138 0.0151338 0.152313 ENERGY: 1178000 2436.8385 693.3617 0.0000 0.0000 -58081.8602 -34146.1457 0.0000 0.0000 1681.9578 -87415.8479 309.0178 -87404.4703 -87420.6138 310.1930 -1.7845 -1.7845 55000000.0000 -2.3206 -2.3206 PRESSURE: 1179000 -0.676787 -0.173797 -0.0856712 -0.173797 -6.83505 -0.573169 -0.0856712 -0.573169 -0.666815 GPRESSURE: 1179000 -0.676787 -0.173797 -0.0856712 -0.173797 -6.83505 -0.573169 -0.0856712 -0.573169 -0.666815 PRESSAVG: 1179000 -0.418807 0.0671326 0.12946 0.0671326 -6.51489 0.0611841 0.12946 0.0611841 0.307958 GPRESSAVG: 1179000 -0.418807 0.0671326 0.12946 0.0671326 -6.51489 0.0611841 0.12946 0.0611841 0.307958 ENERGY: 1179000 2423.8530 667.8627 0.0000 0.0000 -58028.6851 -34170.0029 0.0000 0.0000 1670.9946 -87435.9777 307.0036 -87424.7846 -87440.0036 309.4024 -2.7262 -2.7262 55000000.0000 -2.2086 -2.2086 PRESSURE: 1180000 1.1803 -0.383603 -0.538084 -0.383603 -5.32253 -0.942679 -0.538084 -0.942679 -0.0768333 GPRESSURE: 1180000 1.1803 -0.383603 -0.538084 -0.383603 -5.32253 -0.942679 -0.538084 -0.942679 -0.0768333 PRESSAVG: 1180000 0.296951 0.00676357 0.0161965 0.00676357 -6.1212 -0.0872594 0.0161965 -0.0872594 0.175612 GPRESSAVG: 1180000 0.296951 0.00676357 0.0161965 0.00676357 -6.1212 -0.0872594 0.0161965 -0.0872594 0.175612 TIMING: 1180000 CPU: 14038.3, 0.012019/step Wall: 14190.2, 0.0121117/step, 164.252 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1180000 2463.3885 676.7098 0.0000 0.0000 -57964.8555 -34247.4374 0.0000 0.0000 1720.1063 -87352.0882 316.0266 -87344.7845 -87346.3826 309.6638 -1.4064 -1.4064 55000000.0000 -1.8829 -1.8829 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 WRITING COORDINATES TO DCD FILE AT STEP 1180000 WRITING COORDINATES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1180000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1181000 0.569756 -0.302757 0.501379 -0.302757 -5.68918 -0.643356 0.501379 -0.643356 1.45628 GPRESSURE: 1181000 0.569756 -0.302757 0.501379 -0.302757 -5.68918 -0.643356 0.501379 -0.643356 1.45628 PRESSAVG: 1181000 0.654688 0.107841 0.172195 0.107841 -6.02358 -0.12448 0.172195 -0.12448 0.0582345 GPRESSAVG: 1181000 0.654688 0.107841 0.172195 0.107841 -6.02358 -0.12448 0.172195 -0.12448 0.0582345 ENERGY: 1181000 2411.1121 692.7148 0.0000 0.0000 -58074.2056 -34188.2496 0.0000 0.0000 1613.7445 -87544.8838 296.4853 -87535.6832 -87539.3403 310.2736 -1.2210 -1.2210 55000000.0000 -1.7702 -1.7702 PRESSURE: 1182000 -0.170029 -0.295074 0.893747 -0.295074 -5.30723 0.315178 0.893747 0.315178 -0.0185657 GPRESSURE: 1182000 -0.170029 -0.295074 0.893747 -0.295074 -5.30723 0.315178 0.893747 0.315178 -0.0185657 PRESSAVG: 1182000 0.343136 -0.214995 0.485569 -0.214995 -5.96537 0.0977159 0.485569 0.0977159 0.362708 GPRESSAVG: 1182000 0.343136 -0.214995 0.485569 -0.214995 -5.96537 0.0977159 0.485569 0.0977159 0.362708 ENERGY: 1182000 2405.2284 670.8722 0.0000 0.0000 -58032.5423 -34136.2759 0.0000 0.0000 1694.1138 -87398.6038 311.2511 -87396.2631 -87378.3949 309.4738 -1.8319 -1.8319 55000000.0000 -1.7532 -1.7532 PRESSURE: 1183000 1.12917 -0.246543 -0.149506 -0.246543 -4.92338 -0.915262 -0.149506 -0.915262 2.3414 GPRESSURE: 1183000 1.12917 -0.246543 -0.149506 -0.246543 -4.92338 -0.915262 -0.149506 -0.915262 2.3414 PRESSAVG: 1183000 0.597374 -0.186462 0.226998 -0.186462 -5.92137 -0.526991 0.226998 -0.526991 -0.0618645 GPRESSAVG: 1183000 0.597374 -0.186462 0.226998 -0.186462 -5.92137 -0.526991 0.226998 -0.526991 -0.0618645 ENERGY: 1183000 2474.9098 665.0426 0.0000 0.0000 -58107.2999 -34164.3486 0.0000 0.0000 1685.4785 -87446.2176 309.6646 -87425.7268 -87478.1344 309.7106 -0.4843 -0.4843 55000000.0000 -1.7953 -1.7953 PRESSURE: 1184000 -0.54575 0.204085 -0.36393 0.204085 -4.54207 -0.302112 -0.36393 -0.302112 0.0907992 GPRESSURE: 1184000 -0.54575 0.204085 -0.36393 0.204085 -4.54207 -0.302112 -0.36393 -0.302112 0.0907992 PRESSAVG: 1184000 0.0127262 0.173973 0.112409 0.173973 -5.8625 -0.45045 0.112409 -0.45045 0.091046 GPRESSAVG: 1184000 0.0127262 0.173973 0.112409 0.173973 -5.8625 -0.45045 0.112409 -0.45045 0.091046 ENERGY: 1184000 2429.4408 704.5768 0.0000 0.0000 -58026.0524 -34131.9457 0.0000 0.0000 1686.3890 -87337.5915 309.8319 -87333.5575 -87321.8358 310.1039 -1.6657 -1.6657 55000000.0000 -1.9196 -1.9196 PRESSURE: 1185000 -0.342808 0.479937 0.189177 0.479937 -5.90537 0.441515 0.189177 0.441515 -0.602852 GPRESSURE: 1185000 -0.342808 0.479937 0.189177 0.479937 -5.90537 0.441515 0.189177 0.441515 -0.602852 PRESSAVG: 1185000 -0.0161267 0.0817059 0.147838 0.0817059 -6.10689 -0.195749 0.147838 -0.195749 0.193348 GPRESSAVG: 1185000 -0.0161267 0.0817059 0.147838 0.0817059 -6.10689 -0.195749 0.147838 -0.195749 0.193348 ENERGY: 1185000 2486.0231 700.6961 0.0000 0.0000 -58093.5567 -34220.0469 0.0000 0.0000 1660.9643 -87465.9201 305.1607 -87461.0559 -87449.9415 310.1153 -2.2837 -2.2837 55000000.0000 -1.9766 -1.9766 PRESSURE: 1186000 0.328597 -0.473965 -1.14355 -0.473965 -5.78233 -0.0412911 -1.14355 -0.0412911 0.0237715 GPRESSURE: 1186000 0.328597 -0.473965 -1.14355 -0.473965 -5.78233 -0.0412911 -1.14355 -0.0412911 0.0237715 PRESSAVG: 1186000 -0.387567 -0.0756674 -0.10107 -0.0756674 -6.02615 -0.182055 -0.10107 -0.182055 -0.201249 GPRESSAVG: 1186000 -0.387567 -0.0756674 -0.10107 -0.0756674 -6.02615 -0.182055 -0.10107 -0.182055 -0.201249 ENERGY: 1186000 2422.4916 688.5710 0.0000 0.0000 -57925.9800 -34279.4974 0.0000 0.0000 1716.0696 -87378.3451 315.2850 -87372.3916 -87368.3194 310.1174 -1.8100 -1.8100 55000000.0000 -2.2050 -2.2050 PRESSURE: 1187000 -0.65208 -0.00152537 -0.415466 -0.00152537 -6.42575 -0.271247 -0.415466 -0.271247 0.426809 GPRESSURE: 1187000 -0.65208 -0.00152537 -0.415466 -0.00152537 -6.42575 -0.271247 -0.415466 -0.271247 0.426809 PRESSAVG: 1187000 -0.236399 -0.275259 -0.200932 -0.275259 -6.20799 0.0315063 -0.200932 0.0315063 0.158752 GPRESSAVG: 1187000 -0.236399 -0.275259 -0.200932 -0.275259 -6.20799 0.0315063 -0.200932 0.0315063 0.158752 ENERGY: 1187000 2465.5942 710.3444 0.0000 0.0000 -58041.4918 -34236.2058 0.0000 0.0000 1731.5721 -87370.1868 318.1332 -87356.6018 -87381.8560 310.1412 -2.2170 -2.2170 55000000.0000 -2.0952 -2.0952 PRESSURE: 1188000 -0.600592 0.126501 -0.440245 0.126501 -6.75313 -0.366267 -0.440245 -0.366267 0.971246 GPRESSURE: 1188000 -0.600592 0.126501 -0.440245 0.126501 -6.75313 -0.366267 -0.440245 -0.366267 0.971246 PRESSAVG: 1188000 -0.324831 -0.0114665 0.0636925 -0.0114665 -6.17277 0.0517697 0.0636925 0.0517697 0.0892771 GPRESSAVG: 1188000 -0.324831 -0.0114665 0.0636925 -0.0114665 -6.17277 0.0517697 0.0636925 0.0517697 0.0892771 ENERGY: 1188000 2431.6179 709.7978 0.0000 0.0000 -58043.1339 -34196.4445 0.0000 0.0000 1650.2934 -87447.8693 303.2002 -87434.6532 -87456.8140 310.1018 -2.1275 -2.1275 55000000.0000 -2.1361 -2.1361 PRESSURE: 1189000 -0.119469 0.12756 -0.022419 0.12756 -5.28785 0.41693 -0.022419 0.41693 0.782908 GPRESSURE: 1189000 -0.119469 0.12756 -0.022419 0.12756 -5.28785 0.41693 -0.022419 0.41693 0.782908 PRESSAVG: 1189000 -0.455785 0.337696 -0.518479 0.337696 -6.05857 -0.187597 -0.518479 -0.187597 0.081707 GPRESSAVG: 1189000 -0.455785 0.337696 -0.518479 0.337696 -6.05857 -0.187597 -0.518479 -0.187597 0.081707 ENERGY: 1189000 2492.0382 673.9415 0.0000 0.0000 -58108.2398 -34180.6142 0.0000 0.0000 1693.8388 -87429.0355 311.2006 -87425.1736 -87413.3225 310.4692 -1.5415 -1.5415 55000000.0000 -2.1442 -2.1442 PRESSURE: 1190000 0.409494 0.331452 -0.231573 0.331452 -6.64335 0.189611 -0.231573 0.189611 0.64749 GPRESSURE: 1190000 0.409494 0.331452 -0.231573 0.331452 -6.64335 0.189611 -0.231573 0.189611 0.64749 PRESSAVG: 1190000 0.139988 -0.0432814 -0.0539677 -0.0432814 -6.13666 -0.198658 -0.0539677 -0.198658 0.306412 GPRESSAVG: 1190000 0.139988 -0.0432814 -0.0539677 -0.0432814 -6.13666 -0.198658 -0.0539677 -0.198658 0.306412 TIMING: 1190000 CPU: 14159, 0.0120692/step Wall: 14312.3, 0.0122039/step, 165.468 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1190000 2415.0119 675.8150 0.0000 0.0000 -57983.4439 -34189.4678 0.0000 0.0000 1670.5323 -87411.5525 306.9186 -87400.6120 -87413.1126 310.3047 -1.8621 -1.8621 55000000.0000 -1.8968 -1.8968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1190000 WRITING COORDINATES TO DCD FILE AT STEP 1190000 WRITING COORDINATES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1191000 0.895339 0.991385 -0.366796 0.991385 -5.25082 0.514069 -0.366796 0.514069 -0.0815778 GPRESSURE: 1191000 0.895339 0.991385 -0.366796 0.991385 -5.25082 0.514069 -0.366796 0.514069 -0.0815778 PRESSAVG: 1191000 0.569609 0.213417 -0.112892 0.213417 -5.50088 -0.14189 -0.112892 -0.14189 0.383183 GPRESSAVG: 1191000 0.569609 0.213417 -0.112892 0.213417 -5.50088 -0.14189 -0.112892 -0.14189 0.383183 ENERGY: 1191000 2442.8877 689.8116 0.0000 0.0000 -58010.7581 -34212.2624 0.0000 0.0000 1690.2152 -87400.1060 310.5349 -87393.5310 -87391.8462 310.2293 -1.4790 -1.4790 55000000.0000 -1.5160 -1.5160 PRESSURE: 1192000 0.550405 0.295585 0.585643 0.295585 -5.65471 0.611201 0.585643 0.611201 1.43986 GPRESSURE: 1192000 0.550405 0.295585 0.585643 0.295585 -5.65471 0.611201 0.585643 0.611201 1.43986 PRESSAVG: 1192000 0.0166949 0.362202 0.396185 0.362202 -6.03848 -0.0558616 0.396185 -0.0558616 -0.333732 GPRESSAVG: 1192000 0.0166949 0.362202 0.396185 0.362202 -6.03848 -0.0558616 0.396185 -0.0558616 -0.333732 ENERGY: 1192000 2430.1600 707.6528 0.0000 0.0000 -57988.9740 -34241.0285 0.0000 0.0000 1692.0960 -87400.0936 310.8804 -87391.9431 -87395.5297 310.5285 -1.2215 -1.2215 55000000.0000 -2.1185 -2.1185 PRESSURE: 1193000 0.0490736 -0.138965 -0.168189 -0.138965 -4.90251 0.0267966 -0.168189 0.0267966 1.13698 GPRESSURE: 1193000 0.0490736 -0.138965 -0.168189 -0.138965 -4.90251 0.0267966 -0.168189 0.0267966 1.13698 PRESSAVG: 1193000 -0.000121649 0.0966228 0.141638 0.0966228 -5.89901 0.107432 0.141638 0.107432 0.300746 GPRESSAVG: 1193000 -0.000121649 0.0966228 0.141638 0.0966228 -5.89901 0.107432 0.141638 0.107432 0.300746 ENERGY: 1193000 2503.6062 730.1411 0.0000 0.0000 -58064.1695 -34278.1650 0.0000 0.0000 1702.5381 -87406.0490 312.7989 -87393.6046 -87413.6119 309.7621 -1.2388 -1.2388 55000000.0000 -1.8661 -1.8661 PRESSURE: 1194000 -0.664004 -0.0654979 -0.272519 -0.0654979 -7.00314 0.730319 -0.272519 0.730319 0.319951 GPRESSURE: 1194000 -0.664004 -0.0654979 -0.272519 -0.0654979 -7.00314 0.730319 -0.272519 0.730319 0.319951 PRESSAVG: 1194000 0.0265273 0.246768 0.0459611 0.246768 -6.24743 0.016539 0.0459611 0.016539 0.101741 GPRESSAVG: 1194000 0.0265273 0.246768 0.0459611 0.246768 -6.24743 0.016539 0.0459611 0.016539 0.101741 ENERGY: 1194000 2448.1784 703.3985 0.0000 0.0000 -58053.6252 -34224.7551 0.0000 0.0000 1666.3784 -87460.4249 306.1554 -87451.4898 -87457.2913 310.4206 -2.4491 -2.4491 55000000.0000 -2.0397 -2.0397 PRESSURE: 1195000 -0.183693 0.394277 -0.916447 0.394277 -5.55171 0.0458261 -0.916447 0.0458261 0.0251059 GPRESSURE: 1195000 -0.183693 0.394277 -0.916447 0.394277 -5.55171 0.0458261 -0.916447 0.0458261 0.0251059 PRESSAVG: 1195000 0.262416 0.383049 -0.234041 0.383049 -6.32559 0.323088 -0.234041 0.323088 -0.353354 GPRESSAVG: 1195000 0.262416 0.383049 -0.234041 0.383049 -6.32559 0.323088 -0.234041 0.323088 -0.353354 ENERGY: 1195000 2394.7460 673.9033 0.0000 0.0000 -57995.8380 -34167.9705 0.0000 0.0000 1689.3157 -87405.8435 310.3696 -87404.5661 -87383.1972 309.9204 -1.9034 -1.9034 55000000.0000 -2.1388 -2.1388 PRESSURE: 1196000 0.0280345 -0.145583 -0.306357 -0.145583 -5.36716 0.921458 -0.306357 0.921458 0.91454 GPRESSURE: 1196000 0.0280345 -0.145583 -0.306357 -0.145583 -5.36716 0.921458 -0.306357 0.921458 0.91454 PRESSAVG: 1196000 0.553599 0.173794 -0.297807 0.173794 -6.10351 0.188037 -0.297807 0.188037 -0.120226 GPRESSAVG: 1196000 0.553599 0.173794 -0.297807 0.173794 -6.10351 0.188037 -0.297807 0.188037 -0.120226 ENERGY: 1196000 2474.9769 712.0744 0.0000 0.0000 -57975.4353 -34246.9950 0.0000 0.0000 1735.1994 -87300.1797 318.7996 -87297.4354 -87282.9135 309.8814 -1.4749 -1.4749 55000000.0000 -1.8900 -1.8900 PRESSURE: 1197000 0.877725 -0.0859803 -0.4782 -0.0859803 -7.36004 -0.107552 -0.4782 -0.107552 0.468729 GPRESSURE: 1197000 0.877725 -0.0859803 -0.4782 -0.0859803 -7.36004 -0.107552 -0.4782 -0.107552 0.468729 PRESSAVG: 1197000 0.013551 0.122452 -0.384352 0.122452 -6.33295 -0.148582 -0.384352 -0.148582 -0.27489 GPRESSAVG: 1197000 0.013551 0.122452 -0.384352 0.122452 -6.33295 -0.148582 -0.384352 -0.148582 -0.27489 ENERGY: 1197000 2454.2678 693.1736 0.0000 0.0000 -58068.2562 -34172.4131 0.0000 0.0000 1622.0239 -87471.2040 298.0064 -87457.8979 -87481.3210 309.8129 -2.0045 -2.0045 55000000.0000 -2.1981 -2.1981 PRESSURE: 1198000 1.02611 -0.236543 -0.504415 -0.236543 -4.62925 0.133347 -0.504415 0.133347 0.126787 GPRESSURE: 1198000 1.02611 -0.236543 -0.504415 -0.236543 -4.62925 0.133347 -0.504415 0.133347 0.126787 PRESSAVG: 1198000 -0.0590766 -0.0238973 -0.13163 -0.0238973 -6.42552 -0.091812 -0.13163 -0.091812 -0.14629 GPRESSAVG: 1198000 -0.0590766 -0.0238973 -0.13163 -0.0238973 -6.42552 -0.091812 -0.13163 -0.091812 -0.14629 ENERGY: 1198000 2397.2925 703.3744 0.0000 0.0000 -58104.9260 -34069.6152 0.0000 0.0000 1658.6360 -87415.2383 304.7330 -87412.9747 -87393.1922 310.1087 -1.1588 -1.1588 55000000.0000 -2.2103 -2.2103 PRESSURE: 1199000 0.969967 0.0879203 -0.4507 0.0879203 -5.65033 0.335854 -0.4507 0.335854 0.29761 GPRESSURE: 1199000 0.969967 0.0879203 -0.4507 0.0879203 -5.65033 0.335854 -0.4507 0.335854 0.29761 PRESSAVG: 1199000 0.0556321 0.0455065 -0.269746 0.0455065 -5.87787 -0.0521913 -0.269746 -0.0521913 0.111177 GPRESSAVG: 1199000 0.0556321 0.0455065 -0.269746 0.0455065 -5.87787 -0.0521913 -0.269746 -0.0521913 0.111177 ENERGY: 1199000 2402.7618 695.1181 0.0000 0.0000 -58003.7114 -34157.5735 0.0000 0.0000 1689.6779 -87373.7273 310.4361 -87368.3139 -87361.3477 310.3279 -1.4609 -1.4609 55000000.0000 -1.9037 -1.9037 PRESSURE: 1200000 0.814509 -0.383124 -1.00622 -0.383124 -5.82722 -0.587232 -1.00622 -0.587232 -0.0513504 GPRESSURE: 1200000 0.814509 -0.383124 -1.00622 -0.383124 -5.82722 -0.587232 -1.00622 -0.587232 -0.0513504 PRESSAVG: 1200000 0.129581 0.297495 -0.163219 0.297495 -5.95864 -0.241688 -0.163219 -0.241688 0.148951 GPRESSAVG: 1200000 0.129581 0.297495 -0.163219 0.297495 -5.95864 -0.241688 -0.163219 -0.241688 0.148951 TIMING: 1200000 CPU: 14279.2, 0.0120218/step Wall: 14433.7, 0.0121402/step, 164.571 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1200000 2445.4529 681.0299 0.0000 0.0000 -58024.0153 -34217.0076 0.0000 0.0000 1710.7054 -87403.8348 314.2994 -87405.0547 -87371.9446 310.3931 -1.6880 -1.6880 55000000.0000 -1.8934 -1.8934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING COORDINATES TO DCD FILE AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1201000 1.41057 -0.470763 0.606835 -0.470763 -5.682 -0.203544 0.606835 -0.203544 1.28836 GPRESSURE: 1201000 1.41057 -0.470763 0.606835 -0.470763 -5.682 -0.203544 0.606835 -0.203544 1.28836 PRESSAVG: 1201000 0.457129 0.126357 0.155732 0.126357 -6.06623 0.128985 0.155732 0.128985 -0.00159347 GPRESSAVG: 1201000 0.457129 0.126357 0.155732 0.126357 -6.06623 0.128985 0.155732 0.128985 -0.00159347 ENERGY: 1201000 2499.2536 742.0955 0.0000 0.0000 -58133.6096 -34237.0160 0.0000 0.0000 1703.5973 -87425.6793 312.9935 -87421.0671 -87412.5383 309.5779 -0.9944 -0.9944 55000000.0000 -1.8702 -1.8702 PRESSURE: 1202000 -0.63916 0.266727 -0.755443 0.266727 -5.14704 0.784771 -0.755443 0.784771 -1.23006 GPRESSURE: 1202000 -0.63916 0.266727 -0.755443 0.266727 -5.14704 0.784771 -0.755443 0.784771 -1.23006 PRESSAVG: 1202000 0.496648 0.0758096 -0.0343978 0.0758096 -5.54734 0.0614275 -0.0343978 0.0614275 0.293491 GPRESSAVG: 1202000 0.496648 0.0758096 -0.0343978 0.0758096 -5.54734 0.0614275 -0.0343978 0.0614275 0.293491 ENERGY: 1202000 2469.1080 678.7870 0.0000 0.0000 -57985.4224 -34252.8679 0.0000 0.0000 1705.2671 -87385.1282 313.3003 -87379.6197 -87372.3450 310.1464 -2.3388 -2.3388 55000000.0000 -1.5857 -1.5857 PRESSURE: 1203000 -0.125712 -0.69989 -0.457952 -0.69989 -6.28981 0.641906 -0.457952 0.641906 -0.88351 GPRESSURE: 1203000 -0.125712 -0.69989 -0.457952 -0.69989 -6.28981 0.641906 -0.457952 0.641906 -0.88351 PRESSAVG: 1203000 0.355546 0.319025 0.105004 0.319025 -5.97961 0.106058 0.105004 0.106058 -0.50505 GPRESSAVG: 1203000 0.355546 0.319025 0.105004 0.319025 -5.97961 0.106058 0.105004 0.106058 -0.50505 ENERGY: 1203000 2436.6020 685.7447 0.0000 0.0000 -57955.3188 -34311.2591 0.0000 0.0000 1690.2474 -87453.9838 310.5408 -87452.0903 -87430.4706 309.8911 -2.4330 -2.4330 55000000.0000 -2.0430 -2.0430 PRESSURE: 1204000 -1.99733 0.0250316 0.531241 0.0250316 -7.26584 0.120315 0.531241 0.120315 -2.08177 GPRESSURE: 1204000 -1.99733 0.0250316 0.531241 0.0250316 -7.26584 0.120315 0.531241 0.120315 -2.08177 PRESSAVG: 1204000 -0.537018 0.103037 0.147381 0.103037 -6.28613 -0.0550507 0.147381 -0.0550507 -0.582059 GPRESSAVG: 1204000 -0.537018 0.103037 0.147381 0.103037 -6.28613 -0.0550507 0.147381 -0.0550507 -0.582059 ENERGY: 1204000 2464.5788 702.8350 0.0000 0.0000 -57981.6001 -34313.0639 0.0000 0.0000 1720.9415 -87406.3088 316.1800 -87401.9406 -87390.4589 310.7897 -3.7816 -3.7816 55000000.0000 -2.4684 -2.4684 PRESSURE: 1205000 0.998809 0.229763 0.52899 0.229763 -6.93883 0.309408 0.52899 0.309408 -1.32098 GPRESSURE: 1205000 0.998809 0.229763 0.52899 0.229763 -6.93883 0.309408 0.52899 0.309408 -1.32098 PRESSAVG: 1205000 0.209357 0.201669 0.238262 0.201669 -6.75112 0.180385 0.238262 0.180385 -0.266841 GPRESSAVG: 1205000 0.209357 0.201669 0.238262 0.201669 -6.75112 0.180385 0.238262 0.180385 -0.266841 ENERGY: 1205000 2487.6869 719.7134 0.0000 0.0000 -57982.0958 -34360.1547 0.0000 0.0000 1668.6253 -87466.2249 306.5683 -87458.7792 -87458.4177 309.6602 -2.4203 -2.4203 55000000.0000 -2.2695 -2.2695 PRESSURE: 1206000 0.755734 0.260785 -0.592699 0.260785 -4.72418 1.54378 -0.592699 1.54378 -0.721333 GPRESSURE: 1206000 0.755734 0.260785 -0.592699 0.260785 -4.72418 1.54378 -0.592699 1.54378 -0.721333 PRESSAVG: 1206000 0.171488 0.279171 0.26083 0.279171 -5.88921 0.432885 0.26083 0.432885 -0.0836226 GPRESSAVG: 1206000 0.171488 0.279171 0.26083 0.279171 -5.88921 0.432885 0.26083 0.432885 -0.0836226 ENERGY: 1206000 2460.6873 710.8784 0.0000 0.0000 -58135.7832 -34135.7326 0.0000 0.0000 1778.8046 -87321.1455 326.8110 -87315.2667 -87311.1428 309.9738 -1.5633 -1.5633 55000000.0000 -1.9338 -1.9338 PRESSURE: 1207000 0.465438 -0.296411 0.266348 -0.296411 -6.25254 -0.9106 0.266348 -0.9106 -0.356427 GPRESSURE: 1207000 0.465438 -0.296411 0.266348 -0.296411 -6.25254 -0.9106 0.266348 -0.9106 -0.356427 PRESSAVG: 1207000 0.571007 0.0274383 0.310715 0.0274383 -6.07753 0.41974 0.310715 0.41974 0.171287 GPRESSAVG: 1207000 0.571007 0.0274383 0.310715 0.0274383 -6.07753 0.41974 0.310715 0.41974 0.171287 ENERGY: 1207000 2435.4927 678.8379 0.0000 0.0000 -57945.6232 -34282.0744 0.0000 0.0000 1681.6952 -87431.6718 308.9695 -87422.0258 -87430.3903 310.1350 -2.0478 -2.0478 55000000.0000 -1.7784 -1.7784 PRESSURE: 1208000 -0.167017 0.307109 -0.104347 0.307109 -6.05637 0.0152711 -0.104347 0.0152711 -1.26482 GPRESSURE: 1208000 -0.167017 0.307109 -0.104347 0.307109 -6.05637 0.0152711 -0.104347 0.0152711 -1.26482 PRESSAVG: 1208000 0.00134335 0.16506 -0.0523933 0.16506 -6.45508 -0.101461 -0.0523933 -0.101461 -0.323729 GPRESSAVG: 1208000 0.00134335 0.16506 -0.0523933 0.16506 -6.45508 -0.101461 -0.0523933 -0.101461 -0.323729 ENERGY: 1208000 2408.3916 691.5594 0.0000 0.0000 -58034.7516 -34220.3374 0.0000 0.0000 1680.6731 -87474.4649 308.7817 -87466.0860 -87468.6800 309.9207 -2.4961 -2.4961 55000000.0000 -2.2592 -2.2592 PRESSURE: 1209000 -0.639329 -0.0428051 0.391317 -0.0428051 -6.15054 0.0637476 0.391317 0.0637476 0.724363 GPRESSURE: 1209000 -0.639329 -0.0428051 0.391317 -0.0428051 -6.15054 0.0637476 0.391317 0.0637476 0.724363 PRESSAVG: 1209000 0.0808961 -0.00475021 -0.12302 -0.00475021 -6.10444 0.149702 -0.12302 0.149702 -0.0459271 GPRESSAVG: 1209000 0.0808961 -0.00475021 -0.12302 -0.00475021 -6.10444 0.149702 -0.12302 0.149702 -0.0459271 ENERGY: 1209000 2495.7748 687.9801 0.0000 0.0000 -58050.5669 -34234.6647 0.0000 0.0000 1671.3040 -87430.1728 307.0604 -87420.3742 -87431.0216 310.4852 -2.0218 -2.0218 55000000.0000 -2.0232 -2.0232 PRESSURE: 1210000 1.28222 0.768427 1.2566 0.768427 -5.60311 -1.33505 1.2566 -1.33505 1.97858 GPRESSURE: 1210000 1.28222 0.768427 1.2566 0.768427 -5.60311 -1.33505 1.2566 -1.33505 1.97858 PRESSAVG: 1210000 -0.428582 -0.0417071 0.00994031 -0.0417071 -6.32887 0.210699 0.00994031 0.210699 -0.0759857 GPRESSAVG: 1210000 -0.428582 -0.0417071 0.00994031 -0.0417071 -6.32887 0.210699 0.00994031 0.210699 -0.0759857 TIMING: 1210000 CPU: 14400.1, 0.0120888/step Wall: 14556.1, 0.0122392/step, 165.878 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1210000 2436.9471 694.9088 0.0000 0.0000 -58078.1002 -34137.6290 0.0000 0.0000 1604.9050 -87478.9683 294.8612 -87471.6138 -87469.8403 310.1571 -0.7808 -0.7808 55000000.0000 -2.2778 -2.2778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 WRITING COORDINATES TO DCD FILE AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1211000 2.00651 -0.582598 0.0710762 -0.582598 -5.17683 0.706514 0.0710762 0.706514 0.949906 GPRESSURE: 1211000 2.00651 -0.582598 0.0710762 -0.582598 -5.17683 0.706514 0.0710762 0.706514 0.949906 PRESSAVG: 1211000 0.547503 0.0643978 -0.0606327 0.0643978 -6.24212 0.0311874 -0.0606327 0.0311874 0.461492 GPRESSAVG: 1211000 0.547503 0.0643978 -0.0606327 0.0643978 -6.24212 0.0311874 -0.0606327 0.0311874 0.461492 ENERGY: 1211000 2440.7367 680.6668 0.0000 0.0000 -58145.5595 -34063.2403 0.0000 0.0000 1727.4707 -87359.9257 317.3796 -87349.8473 -87360.0448 309.1465 -0.7401 -0.7401 55000000.0000 -1.7444 -1.7444 PRESSURE: 1212000 0.458732 -0.322738 -0.180727 -0.322738 -5.04769 0.492375 -0.180727 0.492375 0.00485699 GPRESSURE: 1212000 0.458732 -0.322738 -0.180727 -0.322738 -5.04769 0.492375 -0.180727 0.492375 0.00485699 PRESSAVG: 1212000 -0.0832464 -0.0531796 0.188725 -0.0531796 -6.12409 0.114394 0.188725 0.114394 0.30404 GPRESSAVG: 1212000 -0.0832464 -0.0531796 0.188725 -0.0531796 -6.12409 0.114394 0.188725 0.114394 0.30404 ENERGY: 1212000 2511.0107 683.6511 0.0000 0.0000 -58072.0759 -34186.4144 0.0000 0.0000 1703.2684 -87360.5601 312.9331 -87351.4315 -87360.3824 309.8242 -1.5280 -1.5280 55000000.0000 -1.9678 -1.9678 PRESSURE: 1213000 0.558713 0.369745 -0.278818 0.369745 -6.16711 -0.0337162 -0.278818 -0.0337162 0.810148 GPRESSURE: 1213000 0.558713 0.369745 -0.278818 0.369745 -6.16711 -0.0337162 -0.278818 -0.0337162 0.810148 PRESSAVG: 1213000 -0.556666 0.223307 -0.286079 0.223307 -6.11667 0.173782 -0.286079 0.173782 -0.0706498 GPRESSAVG: 1213000 -0.556666 0.223307 -0.286079 0.223307 -6.11667 0.173782 -0.286079 0.173782 -0.0706498 ENERGY: 1213000 2484.5136 718.6685 0.0000 0.0000 -58023.2572 -34314.7807 0.0000 0.0000 1688.2325 -87446.6233 310.1706 -87442.9711 -87427.5280 310.2546 -1.5994 -1.5994 55000000.0000 -2.2480 -2.2480 PRESSURE: 1214000 -1.4373 -0.926815 0.999318 -0.926815 -7.50074 -0.106238 0.999318 -0.106238 -0.753929 GPRESSURE: 1214000 -1.4373 -0.926815 0.999318 -0.926815 -7.50074 -0.106238 0.999318 -0.106238 -0.753929 PRESSAVG: 1214000 -0.400984 0.171493 -0.040361 0.171493 -6.40549 -7.72346e-05 -0.040361 -7.72346e-05 0.460303 GPRESSAVG: 1214000 -0.400984 0.171493 -0.040361 0.171493 -6.40549 -7.72346e-05 -0.040361 -7.72346e-05 0.460303 ENERGY: 1214000 2445.9211 687.3197 0.0000 0.0000 -57998.5409 -34260.7610 0.0000 0.0000 1668.2033 -87457.8579 306.4907 -87449.8151 -87451.2879 309.9614 -3.2307 -3.2307 55000000.0000 -2.1154 -2.1154 PRESSURE: 1215000 -1.186 0.617985 -0.166747 0.617985 -7.28618 -0.194483 -0.166747 -0.194483 1.36646 GPRESSURE: 1215000 -1.186 0.617985 -0.166747 0.617985 -7.28618 -0.194483 -0.166747 -0.194483 1.36646 PRESSAVG: 1215000 -0.594445 -0.0219098 0.0284675 -0.0219098 -6.66748 -0.222302 0.0284675 -0.222302 0.515173 GPRESSAVG: 1215000 -0.594445 -0.0219098 0.0284675 -0.0219098 -6.66748 -0.222302 0.0284675 -0.222302 0.515173 ENERGY: 1215000 2504.8185 674.4041 0.0000 0.0000 -57936.8159 -34382.9023 0.0000 0.0000 1672.5919 -87467.9038 307.2970 -87460.5563 -87459.9304 310.1694 -2.3686 -2.3686 55000000.0000 -2.2489 -2.2489 PRESSURE: 1216000 -0.46379 -0.758401 0.307043 -0.758401 -6.55325 0.287397 0.307043 0.287397 0.286007 GPRESSURE: 1216000 -0.46379 -0.758401 0.307043 -0.758401 -6.55325 0.287397 0.307043 0.287397 0.286007 PRESSAVG: 1216000 -0.703762 0.214637 0.0461814 0.214637 -6.9745 -0.166849 0.0461814 -0.166849 0.0997846 GPRESSAVG: 1216000 -0.703762 0.214637 0.0461814 0.214637 -6.9745 -0.166849 0.0461814 -0.166849 0.0997846 ENERGY: 1216000 2463.6961 706.5560 0.0000 0.0000 -58095.8580 -34221.5154 0.0000 0.0000 1700.8443 -87446.2770 312.4877 -87445.2407 -87418.9522 309.7853 -2.2437 -2.2437 55000000.0000 -2.5262 -2.5262 PRESSURE: 1217000 0.503098 0.0891679 1.34967 0.0891679 -6.78689 -0.53427 1.34967 -0.53427 -0.341049 GPRESSURE: 1217000 0.503098 0.0891679 1.34967 0.0891679 -6.78689 -0.53427 1.34967 -0.53427 -0.341049 PRESSAVG: 1217000 0.499797 -0.0913521 0.217805 -0.0913521 -6.2691 -0.0654578 0.217805 -0.0654578 0.496536 GPRESSAVG: 1217000 0.499797 -0.0913521 0.217805 -0.0913521 -6.2691 -0.0654578 0.217805 -0.0654578 0.496536 ENERGY: 1217000 2424.2845 688.2320 0.0000 0.0000 -57919.6507 -34326.3822 0.0000 0.0000 1735.7376 -87397.7788 318.8985 -87394.1025 -87380.0944 310.3820 -2.2083 -2.2083 55000000.0000 -1.7576 -1.7576 PRESSURE: 1218000 -0.382367 0.257893 0.318381 0.257893 -4.98457 0.525862 0.318381 0.525862 -0.169664 GPRESSURE: 1218000 -0.382367 0.257893 0.318381 0.257893 -4.98457 0.525862 0.318381 0.525862 -0.169664 PRESSAVG: 1218000 0.384278 0.189932 0.202469 0.189932 -6.27195 0.0399263 0.202469 0.0399263 -0.118663 GPRESSAVG: 1218000 0.384278 0.189932 0.202469 0.189932 -6.27195 0.0399263 0.202469 0.0399263 -0.118663 ENERGY: 1218000 2477.2061 702.7367 0.0000 0.0000 -58086.5298 -34166.7438 0.0000 0.0000 1699.4821 -87373.8486 312.2374 -87368.3881 -87361.2231 310.1596 -1.8455 -1.8455 55000000.0000 -2.0021 -2.0021 PRESSURE: 1219000 1.59073 -1.00526 -0.785361 -1.00526 -6.16038 0.803978 -0.785361 0.803978 0.478615 GPRESSURE: 1219000 1.59073 -1.00526 -0.785361 -1.00526 -6.16038 0.803978 -0.785361 0.803978 0.478615 PRESSAVG: 1219000 1.19077 0.248491 -0.210915 0.248491 -6.16756 0.289648 -0.210915 0.289648 -0.171572 GPRESSAVG: 1219000 1.19077 0.248491 -0.210915 0.248491 -6.16756 0.289648 -0.210915 0.289648 -0.171572 ENERGY: 1219000 2439.7663 673.1020 0.0000 0.0000 -58030.8809 -34197.3180 0.0000 0.0000 1701.8863 -87413.4443 312.6791 -87401.6099 -87419.0218 309.3808 -1.3637 -1.3637 55000000.0000 -1.7161 -1.7161 PRESSURE: 1220000 -0.35625 0.221265 0.167819 0.221265 -5.79235 0.236012 0.167819 0.236012 -0.0144259 GPRESSURE: 1220000 -0.35625 0.221265 0.167819 0.221265 -5.79235 0.236012 0.167819 0.236012 -0.0144259 PRESSAVG: 1220000 0.636146 -0.0446113 -0.520774 -0.0446113 -6.20676 0.249768 -0.520774 0.249768 -0.0308849 GPRESSAVG: 1220000 0.636146 -0.0446113 -0.520774 -0.0446113 -6.20676 0.249768 -0.520774 0.249768 -0.0308849 TIMING: 1220000 CPU: 14521.2, 0.0121065/step Wall: 14678.4, 0.0122315/step, 165.74 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1220000 2505.0303 775.4000 0.0000 0.0000 -58134.5137 -34199.3710 0.0000 0.0000 1730.0826 -87323.3718 317.8595 -87311.1993 -87332.9937 310.4080 -2.0543 -2.0543 55000000.0000 -1.8672 -1.8672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 WRITING COORDINATES TO DCD FILE AT STEP 1220000 WRITING COORDINATES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1220000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1221000 -0.320926 -0.936755 -0.681662 -0.936755 -5.91671 0.826121 -0.681662 0.826121 -0.243092 GPRESSURE: 1221000 -0.320926 -0.936755 -0.681662 -0.936755 -5.91671 0.826121 -0.681662 0.826121 -0.243092 PRESSAVG: 1221000 0.41931 -0.407215 -0.725998 -0.407215 -6.06983 0.0604908 -0.725998 0.0604908 -0.117536 GPRESSAVG: 1221000 0.41931 -0.407215 -0.725998 -0.407215 -6.06983 0.0604908 -0.725998 0.0604908 -0.117536 ENERGY: 1221000 2430.3642 677.7822 0.0000 0.0000 -58047.4809 -34171.8451 0.0000 0.0000 1667.5678 -87443.6118 306.3740 -87433.1290 -87444.0087 310.5826 -2.1602 -2.1602 55000000.0000 -1.9227 -1.9227 PRESSURE: 1222000 1.00321 -0.0366033 -0.205213 -0.0366033 -5.47407 0.318611 -0.205213 0.318611 0.170753 GPRESSURE: 1222000 1.00321 -0.0366033 -0.205213 -0.0366033 -5.47407 0.318611 -0.205213 0.318611 0.170753 PRESSAVG: 1222000 -0.0307701 -0.519779 -0.56493 -0.519779 -6.62115 0.131625 -0.56493 0.131625 -0.296724 GPRESSAVG: 1222000 -0.0307701 -0.519779 -0.56493 -0.519779 -6.62115 0.131625 -0.56493 0.131625 -0.296724 ENERGY: 1222000 2464.6805 709.2545 0.0000 0.0000 -58146.0235 -34131.1053 0.0000 0.0000 1645.3261 -87457.8677 302.2876 -87451.1699 -87447.2624 309.1054 -1.4334 -1.4334 55000000.0000 -2.3162 -2.3162 PRESSURE: 1223000 0.682178 -1.04927 0.404948 -1.04927 -7.15332 0.342192 0.404948 0.342192 0.910292 GPRESSURE: 1223000 0.682178 -1.04927 0.404948 -1.04927 -7.15332 0.342192 0.404948 0.342192 0.910292 PRESSAVG: 1223000 0.00515753 -0.4012 0.0350028 -0.4012 -6.46302 0.0580471 0.0350028 0.0580471 0.215415 GPRESSAVG: 1223000 0.00515753 -0.4012 0.0350028 -0.4012 -6.46302 0.0580471 0.0350028 0.0580471 0.215415 ENERGY: 1223000 2488.9399 721.2112 0.0000 0.0000 -58083.6225 -34246.3252 0.0000 0.0000 1707.5134 -87412.2832 313.7130 -87401.7459 -87413.7336 309.9070 -1.8536 -1.8536 55000000.0000 -2.0808 -2.0808 PRESSURE: 1224000 0.0884221 0.297622 0.371134 0.297622 -5.89672 0.215325 0.371134 0.215325 -0.548943 GPRESSURE: 1224000 0.0884221 0.297622 0.371134 0.297622 -5.89672 0.215325 0.371134 0.215325 -0.548943 PRESSAVG: 1224000 0.174209 -0.389127 0.129547 -0.389127 -6.02805 0.22459 0.129547 0.22459 0.304974 GPRESSAVG: 1224000 0.174209 -0.389127 0.129547 -0.389127 -6.02805 0.22459 0.129547 0.22459 0.304974 ENERGY: 1224000 2432.1613 715.6771 0.0000 0.0000 -58096.2904 -34174.9521 0.0000 0.0000 1707.2864 -87416.1178 313.6713 -87407.7356 -87411.1997 310.1290 -2.1191 -2.1191 55000000.0000 -1.8496 -1.8496 PRESSURE: 1225000 -0.21714 -0.385961 0.178069 -0.385961 -6.18629 0.224967 0.178069 0.224967 0.265301 GPRESSURE: 1225000 -0.21714 -0.385961 0.178069 -0.385961 -6.18629 0.224967 0.178069 0.224967 0.265301 PRESSAVG: 1225000 -0.507406 -0.228005 -0.144222 -0.228005 -6.07479 0.104832 -0.144222 0.104832 0.268441 GPRESSAVG: 1225000 -0.507406 -0.228005 -0.144222 -0.228005 -6.07479 0.104832 -0.144222 0.104832 0.268441 ENERGY: 1225000 2475.1104 704.3441 0.0000 0.0000 -58081.9092 -34204.8486 0.0000 0.0000 1696.5150 -87410.7882 311.6923 -87401.0474 -87410.9511 310.3692 -2.0460 -2.0460 55000000.0000 -2.1046 -2.1046 PRESSURE: 1226000 -0.714138 -0.417738 -1.02831 -0.417738 -5.91113 0.449959 -1.02831 0.449959 1.30109 GPRESSURE: 1226000 -0.714138 -0.417738 -1.02831 -0.417738 -5.91113 0.449959 -1.02831 0.449959 1.30109 PRESSAVG: 1226000 -0.665953 0.153725 -0.357173 0.153725 -6.81907 0.149441 -0.357173 0.149441 -0.246579 GPRESSAVG: 1226000 -0.665953 0.153725 -0.357173 0.153725 -6.81907 0.149441 -0.357173 0.149441 -0.246579 ENERGY: 1226000 2436.9039 702.2709 0.0000 0.0000 -58015.1550 -34208.1197 0.0000 0.0000 1695.4686 -87388.6314 311.5000 -87381.4655 -87380.8257 310.3317 -1.7747 -1.7747 55000000.0000 -2.5772 -2.5772 PRESSURE: 1227000 -1.01461 -0.294301 -0.0586203 -0.294301 -7.07756 0.432632 -0.0586203 0.432632 0.441442 GPRESSURE: 1227000 -1.01461 -0.294301 -0.0586203 -0.294301 -7.07756 0.432632 -0.0586203 0.432632 0.441442 PRESSAVG: 1227000 -0.453178 0.186137 -0.174428 0.186137 -6.68709 0.13731 -0.174428 0.13731 -0.0420629 GPRESSAVG: 1227000 -0.453178 0.186137 -0.174428 0.186137 -6.68709 0.13731 -0.174428 0.13731 -0.0420629 ENERGY: 1227000 2496.2482 711.3740 0.0000 0.0000 -58058.6880 -34294.8984 0.0000 0.0000 1701.7880 -87444.1762 312.6611 -87435.9243 -87439.1167 309.4501 -2.5502 -2.5502 55000000.0000 -2.3941 -2.3941 PRESSURE: 1228000 -1.91283 -0.028695 0.200304 -0.028695 -6.70204 0.0151337 0.200304 0.0151337 0.265952 GPRESSURE: 1228000 -1.91283 -0.028695 0.200304 -0.028695 -6.70204 0.0151337 0.200304 0.0151337 0.265952 PRESSAVG: 1228000 -0.517087 0.363771 0.0226053 0.363771 -6.58767 0.215631 0.0226053 0.215631 0.0975937 GPRESSAVG: 1228000 -0.517087 0.363771 0.0226053 0.363771 -6.58767 0.215631 0.0226053 0.215631 0.0975937 ENERGY: 1228000 2407.3644 676.9660 0.0000 0.0000 -57974.0784 -34205.0900 0.0000 0.0000 1677.5860 -87417.2520 308.2146 -87410.0378 -87409.7586 310.8851 -2.7830 -2.7830 55000000.0000 -2.3357 -2.3357 PRESSURE: 1229000 -0.662635 0.621202 -0.0999349 0.621202 -6.66074 0.518034 -0.0999349 0.518034 -0.815862 GPRESSURE: 1229000 -0.662635 0.621202 -0.0999349 0.621202 -6.66074 0.518034 -0.0999349 0.518034 -0.815862 PRESSAVG: 1229000 -0.206184 0.162051 -0.197135 0.162051 -6.74525 -0.117035 -0.197135 -0.117035 -0.0658795 GPRESSAVG: 1229000 -0.206184 0.162051 -0.197135 0.162051 -6.74525 -0.117035 -0.197135 -0.117035 -0.0658795 ENERGY: 1229000 2399.8803 706.2596 0.0000 0.0000 -58047.0318 -34136.2802 0.0000 0.0000 1703.9334 -87373.2387 313.0552 -87363.1533 -87375.3095 310.3700 -2.7131 -2.7131 55000000.0000 -2.3391 -2.3391 PRESSURE: 1230000 0.584185 -0.821005 -0.42908 -0.821005 -5.6691 -0.49177 -0.42908 -0.49177 0.650037 GPRESSURE: 1230000 0.584185 -0.821005 -0.42908 -0.821005 -5.6691 -0.49177 -0.42908 -0.49177 0.650037 PRESSAVG: 1230000 -0.84299 0.0628339 0.093168 0.0628339 -6.99884 -0.219805 0.093168 -0.219805 -0.248538 GPRESSAVG: 1230000 -0.84299 0.0628339 0.093168 0.0628339 -6.99884 -0.219805 0.093168 -0.219805 -0.248538 TIMING: 1230000 CPU: 14641.9, 0.0120696/step Wall: 14800.6, 0.0122271/step, 165.646 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1230000 2404.9727 689.7829 0.0000 0.0000 -58087.9132 -34130.0480 0.0000 0.0000 1679.7628 -87443.4428 308.6145 -87439.8656 -87426.3086 310.1658 -1.4783 -1.4783 55000000.0000 -2.6968 -2.6968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 WRITING COORDINATES TO DCD FILE AT STEP 1230000 WRITING COORDINATES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1231000 -0.0277283 -0.0478644 1.47024 -0.0478644 -5.97085 0.500063 1.47024 0.500063 1.2713 GPRESSURE: 1231000 -0.0277283 -0.0478644 1.47024 -0.0478644 -5.97085 0.500063 1.47024 0.500063 1.2713 PRESSAVG: 1231000 -0.431853 -0.0878163 0.242118 -0.0878163 -6.71373 -0.0931901 0.242118 -0.0931901 0.127605 GPRESSAVG: 1231000 -0.431853 -0.0878163 0.242118 -0.0878163 -6.71373 -0.0931901 0.242118 -0.0931901 0.127605 ENERGY: 1231000 2483.3301 676.2210 0.0000 0.0000 -58099.4893 -34147.2495 0.0000 0.0000 1630.4231 -87456.7647 299.5496 -87446.8256 -87454.9129 310.0159 -1.5758 -1.5758 55000000.0000 -2.3393 -2.3393 PRESSURE: 1232000 -0.633567 0.190371 -0.230205 0.190371 -6.30444 0.599965 -0.230205 0.599965 0.584612 GPRESSURE: 1232000 -0.633567 0.190371 -0.230205 0.190371 -6.30444 0.599965 -0.230205 0.599965 0.584612 PRESSAVG: 1232000 -0.411802 0.0847468 -0.0296615 0.0847468 -6.46491 0.0860127 -0.0296615 0.0860127 0.0785368 GPRESSAVG: 1232000 -0.411802 0.0847468 -0.0296615 0.0847468 -6.46491 0.0860127 -0.0296615 0.0860127 0.0785368 ENERGY: 1232000 2473.0868 660.0297 0.0000 0.0000 -58011.2515 -34242.2273 0.0000 0.0000 1697.1844 -87423.1778 311.8153 -87422.8101 -87396.3113 309.7406 -2.1178 -2.1178 55000000.0000 -2.2661 -2.2661 PRESSURE: 1233000 -0.412485 0.135942 -0.054522 0.135942 -6.13941 -0.109005 -0.054522 -0.109005 -1.36862 GPRESSURE: 1233000 -0.412485 0.135942 -0.054522 0.135942 -6.13941 -0.109005 -0.054522 -0.109005 -1.36862 PRESSAVG: 1233000 -0.0530268 0.0295375 -0.0154387 0.0295375 -6.11207 0.144443 -0.0154387 0.144443 0.521385 GPRESSAVG: 1233000 -0.0530268 0.0295375 -0.0154387 0.0295375 -6.11207 0.144443 -0.0154387 0.144443 0.521385 ENERGY: 1233000 2450.0081 683.3305 0.0000 0.0000 -57974.7595 -34274.5933 0.0000 0.0000 1683.3197 -87432.6945 309.2680 -87416.5543 -87448.1548 310.2583 -2.6402 -2.6402 55000000.0000 -1.8812 -1.8812 PRESSURE: 1234000 -1.97983 -0.154703 0.640868 -0.154703 -6.72182 1.13352 0.640868 1.13352 -0.302277 GPRESSURE: 1234000 -1.97983 -0.154703 0.640868 -0.154703 -6.72182 1.13352 0.640868 1.13352 -0.302277 PRESSAVG: 1234000 0.139961 0.0394933 0.191507 0.0394933 -6.34357 0.0859841 0.191507 0.0859841 -0.0516693 GPRESSAVG: 1234000 0.139961 0.0394933 0.191507 0.0394933 -6.34357 0.0859841 0.191507 0.0859841 -0.0516693 ENERGY: 1234000 2473.7410 733.7809 0.0000 0.0000 -57995.0230 -34274.9596 0.0000 0.0000 1680.0418 -87382.4191 308.6657 -87372.1184 -87384.1359 309.9861 -3.0013 -3.0013 55000000.0000 -2.0851 -2.0851 PRESSURE: 1235000 0.0989239 0.307367 0.109564 0.307367 -5.49468 -0.258918 0.109564 -0.258918 -0.395451 GPRESSURE: 1235000 0.0989239 0.307367 0.109564 0.307367 -5.49468 -0.258918 0.109564 -0.258918 -0.395451 PRESSAVG: 1235000 -0.33385 0.2282 -0.107672 0.2282 -6.22324 0.288249 -0.107672 0.288249 0.260574 GPRESSAVG: 1235000 -0.33385 0.2282 -0.107672 0.2282 -6.22324 0.288249 -0.107672 0.288249 0.260574 ENERGY: 1235000 2401.7769 715.4472 0.0000 0.0000 -57998.8440 -34244.9682 0.0000 0.0000 1713.4381 -87413.1500 314.8015 -87407.8414 -87398.9048 310.0663 -1.9304 -1.9304 55000000.0000 -2.0988 -2.0988 PRESSURE: 1236000 0.389239 -0.125605 1.03029 -0.125605 -6.01902 -0.444528 1.03029 -0.444528 0.149552 GPRESSURE: 1236000 0.389239 -0.125605 1.03029 -0.125605 -6.01902 -0.444528 1.03029 -0.444528 0.149552 PRESSAVG: 1236000 -0.419243 0.246703 0.164595 0.246703 -5.86102 0.27175 0.164595 0.27175 0.0500725 GPRESSAVG: 1236000 -0.419243 0.246703 0.164595 0.246703 -5.86102 0.27175 0.164595 0.27175 0.0500725 ENERGY: 1236000 2432.7138 700.2778 0.0000 0.0000 -57991.4093 -34239.0426 0.0000 0.0000 1705.1768 -87392.2834 313.2837 -87382.5280 -87394.3219 309.6054 -1.8267 -1.8267 55000000.0000 -2.0767 -2.0767 PRESSURE: 1237000 0.144254 -0.577106 0.784421 -0.577106 -4.83041 0.473518 0.784421 0.473518 0.913472 GPRESSURE: 1237000 0.144254 -0.577106 0.784421 -0.577106 -4.83041 0.473518 0.784421 0.473518 0.913472 PRESSAVG: 1237000 -0.271637 0.230156 -0.0652508 0.230156 -6.04523 0.219771 -0.0652508 0.219771 -0.0130757 GPRESSAVG: 1237000 -0.271637 0.230156 -0.0652508 0.230156 -6.04523 0.219771 -0.0652508 0.219771 -0.0130757 ENERGY: 1237000 2490.9874 709.0064 0.0000 0.0000 -58117.4477 -34217.5095 0.0000 0.0000 1720.3451 -87414.6183 316.0705 -87415.6808 -87382.9533 309.8069 -1.2576 -1.2576 55000000.0000 -2.1100 -2.1100 PRESSURE: 1238000 1.14598 0.403327 -0.355119 0.403327 -6.20911 -0.268837 -0.355119 -0.268837 -0.182965 GPRESSURE: 1238000 1.14598 0.403327 -0.355119 0.403327 -6.20911 -0.268837 -0.355119 -0.268837 -0.182965 PRESSAVG: 1238000 -0.437252 0.447381 0.253058 0.447381 -6.99058 0.250079 0.253058 0.250079 0.117744 GPRESSAVG: 1238000 -0.437252 0.447381 0.253058 0.447381 -6.99058 0.250079 0.253058 0.250079 0.117744 ENERGY: 1238000 2479.8449 722.6176 0.0000 0.0000 -58032.0351 -34319.4742 0.0000 0.0000 1664.3833 -87484.6635 305.7889 -87479.7178 -87467.8042 310.0029 -1.7487 -1.7487 55000000.0000 -2.4367 -2.4367 PRESSURE: 1239000 0.505301 -0.0414177 0.699439 -0.0414177 -7.50021 0.23949 0.699439 0.23949 -0.646973 GPRESSURE: 1239000 0.505301 -0.0414177 0.699439 -0.0414177 -7.50021 0.23949 0.699439 0.23949 -0.646973 PRESSAVG: 1239000 0.157675 0.208765 0.0232545 0.208765 -6.35847 0.0924932 0.0232545 0.0924932 -0.203662 GPRESSAVG: 1239000 0.157675 0.208765 0.0232545 0.208765 -6.35847 0.0924932 0.0232545 0.0924932 -0.203662 ENERGY: 1239000 2420.1423 680.4384 0.0000 0.0000 -57992.0151 -34177.7545 0.0000 0.0000 1685.8494 -87383.3395 309.7328 -87379.6323 -87368.1196 309.7578 -2.5473 -2.5473 55000000.0000 -2.1348 -2.1348 PRESSURE: 1240000 -0.123859 0.528026 0.19761 0.528026 -6.97929 0.365647 0.19761 0.365647 -0.580901 GPRESSURE: 1240000 -0.123859 0.528026 0.19761 0.528026 -6.97929 0.365647 0.19761 0.365647 -0.580901 PRESSAVG: 1240000 -0.128723 0.308472 0.241608 0.308472 -7.2846 -0.0324868 0.241608 -0.0324868 -0.0446229 GPRESSAVG: 1240000 -0.128723 0.308472 0.241608 0.308472 -7.2846 -0.0324868 0.241608 -0.0324868 -0.0446229 TIMING: 1240000 CPU: 14762.6, 0.0120726/step Wall: 14922.5, 0.0121901/step, 165.112 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 2416.5102 704.8751 0.0000 0.0000 -58068.7673 -34221.5876 0.0000 0.0000 1690.7293 -87478.2402 310.6293 -87467.5974 -87479.5272 309.9806 -2.5614 -2.5614 55000000.0000 -2.4860 -2.4860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 WRITING COORDINATES TO DCD FILE AT STEP 1240000 WRITING COORDINATES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1240000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1241000 -0.983685 -0.708924 0.865293 -0.708924 -6.93504 -0.677776 0.865293 -0.677776 0.176007 GPRESSURE: 1241000 -0.983685 -0.708924 0.865293 -0.708924 -6.93504 -0.677776 0.865293 -0.677776 0.176007 PRESSAVG: 1241000 -0.0383997 -0.0632428 -0.136547 -0.0632428 -6.87836 -0.0889894 -0.136547 -0.0889894 -0.0439765 GPRESSAVG: 1241000 -0.0383997 -0.0632428 -0.136547 -0.0632428 -6.87836 -0.0889894 -0.136547 -0.0889894 -0.0439765 ENERGY: 1241000 2394.6064 663.2415 0.0000 0.0000 -57909.0413 -34262.3155 0.0000 0.0000 1656.4309 -87457.0781 304.3278 -87445.4624 -87460.7291 310.1999 -2.5809 -2.5809 55000000.0000 -2.3202 -2.3202 PRESSURE: 1242000 -0.434408 0.566873 0.105568 0.566873 -7.00696 0.0488928 0.105568 0.0488928 -0.55236 GPRESSURE: 1242000 -0.434408 0.566873 0.105568 0.566873 -7.00696 0.0488928 0.105568 0.0488928 -0.55236 PRESSAVG: 1242000 -0.225925 -0.226162 -0.125606 -0.226162 -6.84465 0.07869 -0.125606 0.07869 0.0256172 GPRESSAVG: 1242000 -0.225925 -0.226162 -0.125606 -0.226162 -6.84465 0.07869 -0.125606 0.07869 0.0256172 ENERGY: 1242000 2451.7406 704.5971 0.0000 0.0000 -57944.4976 -34305.5820 0.0000 0.0000 1713.4114 -87380.3304 314.7966 -87375.0568 -87367.3507 310.0048 -2.6646 -2.6646 55000000.0000 -2.3483 -2.3483 PRESSURE: 1243000 -0.17343 -0.0119259 -0.108671 -0.0119259 -6.93116 0.853016 -0.108671 0.853016 1.05062 GPRESSURE: 1243000 -0.17343 -0.0119259 -0.108671 -0.0119259 -6.93116 0.853016 -0.108671 0.853016 1.05062 PRESSAVG: 1243000 -0.599229 -0.0311726 0.267756 -0.0311726 -7.17316 0.182761 0.267756 0.182761 -0.326267 GPRESSAVG: 1243000 -0.599229 -0.0311726 0.267756 -0.0311726 -7.17316 0.182761 0.267756 0.182761 -0.326267 ENERGY: 1243000 2448.3241 686.7430 0.0000 0.0000 -57950.5659 -34296.1404 0.0000 0.0000 1696.1167 -87415.5226 311.6191 -87408.7287 -87405.7933 310.3266 -2.0180 -2.0180 55000000.0000 -2.6996 -2.6996 PRESSURE: 1244000 1.28839 0.427978 -0.515532 0.427978 -7.21671 0.563254 -0.515532 0.563254 0.892519 GPRESSURE: 1244000 1.28839 0.427978 -0.515532 0.427978 -7.21671 0.563254 -0.515532 0.563254 0.892519 PRESSAVG: 1244000 -0.00754614 0.114442 0.202224 0.114442 -6.66835 0.352418 0.202224 0.352418 0.367044 GPRESSAVG: 1244000 -0.00754614 0.114442 0.202224 0.114442 -6.66835 0.352418 0.202224 0.352418 0.367044 ENERGY: 1244000 2481.4950 718.3245 0.0000 0.0000 -58077.3542 -34231.3182 0.0000 0.0000 1725.3084 -87383.5445 316.9824 -87384.5255 -87350.0629 309.6712 -1.6786 -1.6786 55000000.0000 -2.1030 -2.1030 PRESSURE: 1245000 0.411865 -0.33688 0.285809 -0.33688 -5.50588 0.185975 0.285809 0.185975 0.252344 GPRESSURE: 1245000 0.411865 -0.33688 0.285809 -0.33688 -5.50588 0.185975 0.285809 0.185975 0.252344 PRESSAVG: 1245000 -0.189822 0.150451 -0.0416754 0.150451 -6.73299 0.111666 -0.0416754 0.111666 0.349218 GPRESSAVG: 1245000 -0.189822 0.150451 -0.0416754 0.150451 -6.73299 0.111666 -0.0416754 0.111666 0.349218 ENERGY: 1245000 2408.1737 720.9357 0.0000 0.0000 -58061.1122 -34140.4264 0.0000 0.0000 1636.7902 -87435.6391 300.7193 -87424.0193 -87440.6025 309.8170 -1.6139 -1.6139 55000000.0000 -2.1912 -2.1912 PRESSURE: 1246000 -0.453187 -0.648124 0.171092 -0.648124 -6.5418 -0.0518547 0.171092 -0.0518547 1.00055 GPRESSURE: 1246000 -0.453187 -0.648124 0.171092 -0.648124 -6.5418 -0.0518547 0.171092 -0.0518547 1.00055 PRESSAVG: 1246000 -0.727909 -0.000157872 -0.0246245 -0.000157872 -6.64528 0.389558 -0.0246245 0.389558 -0.0997962 GPRESSAVG: 1246000 -0.727909 -0.000157872 -0.0246245 -0.000157872 -6.64528 0.389558 -0.0246245 0.389558 -0.0997962 ENERGY: 1246000 2429.4094 715.1945 0.0000 0.0000 -57967.9723 -34255.9381 0.0000 0.0000 1687.2299 -87392.0766 309.9864 -87387.3396 -87377.3491 309.5915 -1.9981 -1.9981 55000000.0000 -2.4910 -2.4910 PRESSURE: 1247000 -0.473119 0.0341445 -0.434389 0.0341445 -7.37133 0.0051488 -0.434389 0.0051488 0.441601 GPRESSURE: 1247000 -0.473119 0.0341445 -0.434389 0.0341445 -7.37133 0.0051488 -0.434389 0.0051488 0.441601 PRESSAVG: 1247000 -0.422687 -0.172023 0.199373 -0.172023 -6.71979 -0.184437 0.199373 -0.184437 0.224934 GPRESSAVG: 1247000 -0.422687 -0.172023 0.199373 -0.172023 -6.71979 -0.184437 0.199373 -0.184437 0.224934 ENERGY: 1247000 2471.0126 732.7022 0.0000 0.0000 -58061.0592 -34233.7938 0.0000 0.0000 1657.8230 -87433.3152 304.5836 -87425.5263 -87425.9807 309.6683 -2.4676 -2.4676 55000000.0000 -2.3058 -2.3058 PRESSURE: 1248000 -0.223201 -0.18465 0.330229 -0.18465 -6.80719 -0.299785 0.330229 -0.299785 -0.645098 GPRESSURE: 1248000 -0.223201 -0.18465 0.330229 -0.18465 -6.80719 -0.299785 0.330229 -0.299785 -0.645098 PRESSAVG: 1248000 -0.686317 -0.246539 0.0967248 -0.246539 -6.88299 0.200097 0.0967248 0.200097 0.0930222 GPRESSAVG: 1248000 -0.686317 -0.246539 0.0967248 -0.246539 -6.88299 0.200097 0.0967248 0.200097 0.0930222 ENERGY: 1248000 2502.1185 718.9690 0.0000 0.0000 -58030.7892 -34311.9291 0.0000 0.0000 1659.1020 -87462.5288 304.8186 -87454.4372 -87455.9034 309.3050 -2.5585 -2.5585 55000000.0000 -2.4921 -2.4921 PRESSURE: 1249000 0.0394894 0.620551 -0.382974 0.620551 -6.52015 -0.351061 -0.382974 -0.351061 -0.21583 GPRESSURE: 1249000 0.0394894 0.620551 -0.382974 0.620551 -6.52015 -0.351061 -0.382974 -0.351061 -0.21583 PRESSAVG: 1249000 -0.530787 -0.134106 0.000156558 -0.134106 -6.6326 -0.0738027 0.000156558 -0.0738027 -0.114641 GPRESSAVG: 1249000 -0.530787 -0.134106 0.000156558 -0.134106 -6.6326 -0.0738027 0.000156558 -0.0738027 -0.114641 ENERGY: 1249000 2530.5702 704.8965 0.0000 0.0000 -58081.6327 -34233.7800 0.0000 0.0000 1663.5770 -87416.3689 305.6408 -87408.5445 -87409.8088 309.6180 -2.2322 -2.2322 55000000.0000 -2.4260 -2.4260 PRESSURE: 1250000 -0.569087 -0.610712 0.797431 -0.610712 -7.13276 -0.0299309 0.797431 -0.0299309 0.944801 GPRESSURE: 1250000 -0.569087 -0.610712 0.797431 -0.610712 -7.13276 -0.0299309 0.797431 -0.0299309 0.944801 PRESSAVG: 1250000 -0.326378 -0.383536 0.0756294 -0.383536 -6.92118 0.0430755 0.0756294 0.0430755 0.0198389 GPRESSAVG: 1250000 -0.326378 -0.383536 0.0756294 -0.383536 -6.92118 0.0430755 0.0756294 0.0430755 0.0198389 TIMING: 1250000 CPU: 14883, 0.0120406/step Wall: 15044.5, 0.0121981/step, 165.186 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1250000 2408.5267 694.9711 0.0000 0.0000 -57922.9864 -34272.7464 0.0000 0.0000 1732.2787 -87359.9562 318.2630 -87358.5757 -87336.5412 310.2207 -2.2523 -2.2523 55000000.0000 -2.4092 -2.4092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING COORDINATES TO DCD FILE AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1251000 -2.42633 0.263412 0.427635 0.263412 -5.54443 -0.812717 0.427635 -0.812717 0.222858 GPRESSURE: 1251000 -2.42633 0.263412 0.427635 0.263412 -5.54443 -0.812717 0.427635 -0.812717 0.222858 PRESSAVG: 1251000 -0.977551 -0.668909 0.0321334 -0.668909 -6.70299 -0.118078 0.0321334 -0.118078 0.281008 GPRESSAVG: 1251000 -0.977551 -0.668909 0.0321334 -0.668909 -6.70299 -0.118078 0.0321334 -0.118078 0.281008 ENERGY: 1251000 2472.5687 702.5443 0.0000 0.0000 -58055.5992 -34193.7488 0.0000 0.0000 1692.3462 -87381.8888 310.9264 -87374.6937 -87374.9584 310.1291 -2.5826 -2.5826 55000000.0000 -2.4665 -2.4665 PRESSURE: 1252000 -0.711545 -0.0853639 -0.179253 -0.0853639 -6.62899 -0.266943 -0.179253 -0.266943 -0.219588 GPRESSURE: 1252000 -0.711545 -0.0853639 -0.179253 -0.0853639 -6.62899 -0.266943 -0.179253 -0.266943 -0.219588 PRESSAVG: 1252000 -0.63604 -0.134376 0.0007989 -0.134376 -6.77652 0.147234 0.0007989 0.147234 0.0963896 GPRESSAVG: 1252000 -0.63604 -0.134376 0.0007989 -0.134376 -6.77652 0.147234 0.0007989 0.147234 0.0963896 ENERGY: 1252000 2480.9820 711.7894 0.0000 0.0000 -58050.5227 -34205.4548 0.0000 0.0000 1661.8463 -87401.3599 305.3228 -87394.8643 -87390.9174 309.9497 -2.5200 -2.5200 55000000.0000 -2.4387 -2.4387 PRESSURE: 1253000 -0.198889 0.376192 0.619382 0.376192 -6.02865 -0.745868 0.619382 -0.745868 0.764522 GPRESSURE: 1253000 -0.198889 0.376192 0.619382 0.376192 -6.02865 -0.745868 0.619382 -0.745868 0.764522 PRESSAVG: 1253000 -0.462813 -0.133445 0.0139811 -0.133445 -6.50422 -0.0321726 0.0139811 -0.0321726 0.0489879 GPRESSAVG: 1253000 -0.462813 -0.133445 0.0139811 -0.133445 -6.50422 -0.0321726 0.0139811 -0.0321726 0.0489879 ENERGY: 1253000 2511.3126 715.0837 0.0000 0.0000 -58043.2479 -34278.4140 0.0000 0.0000 1653.0280 -87442.2375 303.7026 -87431.6008 -87444.6228 309.5901 -1.8210 -1.8210 55000000.0000 -2.3060 -2.3060 PRESSURE: 1254000 1.49989 -0.767541 0.606007 -0.767541 -6.78192 0.163992 0.606007 0.163992 0.246008 GPRESSURE: 1254000 1.49989 -0.767541 0.606007 -0.767541 -6.78192 0.163992 0.606007 0.163992 0.246008 PRESSAVG: 1254000 0.205659 -0.244853 0.228049 -0.244853 -6.19602 -0.0153531 0.228049 -0.0153531 0.211128 GPRESSAVG: 1254000 0.205659 -0.244853 0.228049 -0.244853 -6.19602 -0.0153531 0.228049 -0.0153531 0.211128 ENERGY: 1254000 2474.4673 700.0439 0.0000 0.0000 -58024.1694 -34222.1539 0.0000 0.0000 1705.5226 -87366.2895 313.3472 -87359.1616 -87358.7271 309.3905 -1.6787 -1.6787 55000000.0000 -1.9264 -1.9264 PRESSURE: 1255000 1.3045 -0.817802 -0.209952 -0.817802 -6.08591 -0.0323759 -0.209952 -0.0323759 -0.0454098 GPRESSURE: 1255000 1.3045 -0.817802 -0.209952 -0.817802 -6.08591 -0.0323759 -0.209952 -0.0323759 -0.0454098 PRESSAVG: 1255000 0.126314 -0.348153 0.0959955 -0.348153 -6.74346 -0.189867 0.0959955 -0.189867 -0.01984 GPRESSAVG: 1255000 0.126314 -0.348153 0.0959955 -0.348153 -6.74346 -0.189867 0.0959955 -0.189867 -0.01984 ENERGY: 1255000 2447.4879 700.2608 0.0000 0.0000 -58046.5828 -34224.4649 0.0000 0.0000 1658.1042 -87465.1949 304.6353 -87455.2395 -87462.1189 310.1967 -1.6089 -1.6089 55000000.0000 -2.2123 -2.2123 PRESSURE: 1256000 1.21077 -0.299345 -0.812986 -0.299345 -5.80486 -0.348539 -0.812986 -0.348539 0.776558 GPRESSURE: 1256000 1.21077 -0.299345 -0.812986 -0.299345 -5.80486 -0.348539 -0.812986 -0.348539 0.776558 PRESSAVG: 1256000 0.110882 -0.447453 -0.00469571 -0.447453 -6.63681 -0.157825 -0.00469571 -0.157825 -0.153949 GPRESSAVG: 1256000 0.110882 -0.447453 -0.00469571 -0.447453 -6.63681 -0.157825 -0.00469571 -0.157825 -0.153949 ENERGY: 1256000 2488.7177 701.3933 0.0000 0.0000 -57944.3182 -34342.6617 0.0000 0.0000 1704.3199 -87392.5489 313.1263 -87384.3480 -87389.8860 309.6873 -1.2725 -1.2725 55000000.0000 -2.2266 -2.2266 PRESSURE: 1257000 -0.395696 0.486931 0.484462 0.486931 -7.65218 -0.676319 0.484462 -0.676319 0.305088 GPRESSURE: 1257000 -0.395696 0.486931 0.484462 0.486931 -7.65218 -0.676319 0.484462 -0.676319 0.305088 PRESSAVG: 1257000 -0.374151 -0.139946 -0.259074 -0.139946 -6.61853 -0.0894124 -0.259074 -0.0894124 -0.272351 GPRESSAVG: 1257000 -0.374151 -0.139946 -0.259074 -0.139946 -6.61853 -0.0894124 -0.259074 -0.0894124 -0.272351 ENERGY: 1257000 2457.1551 691.0779 0.0000 0.0000 -57932.1661 -34309.9110 0.0000 0.0000 1666.4957 -87427.3484 306.1770 -87418.2065 -87423.4307 309.7067 -2.5809 -2.5809 55000000.0000 -2.4217 -2.4217 PRESSURE: 1258000 -0.571042 -0.41862 0.920235 -0.41862 -7.15603 0.126575 0.920235 0.126575 1.5594 GPRESSURE: 1258000 -0.571042 -0.41862 0.920235 -0.41862 -7.15603 0.126575 0.920235 0.126575 1.5594 PRESSAVG: 1258000 0.269206 -0.238726 -0.11564 -0.238726 -6.18221 0.176584 -0.11564 0.176584 0.229901 GPRESSAVG: 1258000 0.269206 -0.238726 -0.11564 -0.238726 -6.18221 0.176584 -0.11564 0.176584 0.229901 ENERGY: 1258000 2413.0146 658.5745 0.0000 0.0000 -57988.5885 -34185.7014 0.0000 0.0000 1657.5188 -87445.1820 304.5277 -87441.1657 -87426.8236 309.6071 -2.0559 -2.0559 55000000.0000 -1.8944 -1.8944 PRESSURE: 1259000 -2.00511 -2.13542 -0.773627 -2.13542 -5.60494 -0.928231 -0.773627 -0.928231 0.242149 GPRESSURE: 1259000 -2.00511 -2.13542 -0.773627 -2.13542 -5.60494 -0.928231 -0.773627 -0.928231 0.242149 PRESSAVG: 1259000 -0.245856 -0.405177 0.0278 -0.405177 -6.28003 0.111227 0.0278 0.111227 0.201276 GPRESSAVG: 1259000 -0.245856 -0.405177 0.0278 -0.405177 -6.28003 0.111227 0.0278 0.111227 0.201276 ENERGY: 1259000 2433.0185 674.7891 0.0000 0.0000 -57948.3818 -34292.3338 0.0000 0.0000 1687.9197 -87444.9883 310.1131 -87430.9583 -87455.4707 310.6351 -2.4560 -2.4560 55000000.0000 -2.1082 -2.1082 PRESSURE: 1260000 1.38178 0.159009 -0.63911 0.159009 -5.58862 -0.0149659 -0.63911 -0.0149659 1.62052 GPRESSURE: 1260000 1.38178 0.159009 -0.63911 0.159009 -5.58862 -0.0149659 -0.63911 -0.0149659 1.62052 PRESSAVG: 1260000 0.316961 -0.536118 -0.193226 -0.536118 -6.32146 -0.11676 -0.193226 -0.11676 0.156767 GPRESSAVG: 1260000 0.316961 -0.536118 -0.193226 -0.536118 -6.32146 -0.11676 -0.193226 -0.11676 0.156767 TIMING: 1260000 CPU: 15003.5, 0.0120454/step Wall: 15166.2, 0.0121626/step, 164.672 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1260000 2433.3852 715.3872 0.0000 0.0000 -57973.8090 -34279.8795 0.0000 0.0000 1636.0011 -87468.9149 300.5744 -87453.8429 -87481.8181 309.7325 -0.8621 -0.8621 55000000.0000 -1.9492 -1.9492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 WRITING COORDINATES TO DCD FILE AT STEP 1260000 WRITING COORDINATES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1261000 -0.475855 -0.746797 -0.477358 -0.746797 -5.02868 -0.838049 -0.477358 -0.838049 0.451313 GPRESSURE: 1261000 -0.475855 -0.746797 -0.477358 -0.746797 -5.02868 -0.838049 -0.477358 -0.838049 0.451313 PRESSAVG: 1261000 0.116885 -0.386174 -0.073178 -0.386174 -6.71045 0.0633188 -0.073178 0.0633188 0.152896 GPRESSAVG: 1261000 0.116885 -0.386174 -0.073178 -0.386174 -6.71045 0.0633188 -0.073178 0.0633188 0.152896 ENERGY: 1261000 2481.1955 704.1449 0.0000 0.0000 -58057.7434 -34211.6058 0.0000 0.0000 1697.2612 -87386.7476 311.8294 -87382.4390 -87371.1551 310.3120 -1.6844 -1.6844 55000000.0000 -2.1469 -2.1469 PRESSURE: 1262000 0.720349 7.02008e-05 -0.207859 7.02008e-05 -5.037 0.0342841 -0.207859 0.0342841 0.872746 GPRESSURE: 1262000 0.720349 7.02008e-05 -0.207859 7.02008e-05 -5.037 0.0342841 -0.207859 0.0342841 0.872746 PRESSAVG: 1262000 0.518423 -0.42409 -0.541375 -0.42409 -5.80736 -0.039438 -0.541375 -0.039438 0.0332412 GPRESSAVG: 1262000 0.518423 -0.42409 -0.541375 -0.42409 -5.80736 -0.039438 -0.541375 -0.039438 0.0332412 ENERGY: 1262000 2518.4058 687.2767 0.0000 0.0000 -58097.0828 -34226.4869 0.0000 0.0000 1661.3374 -87456.5499 305.2293 -87438.0073 -87480.3803 310.0385 -1.1480 -1.1480 55000000.0000 -1.7519 -1.7519 PRESSURE: 1263000 1.774 0.0911938 -0.233739 0.0911938 -5.0695 0.174345 -0.233739 0.174345 -0.267352 GPRESSURE: 1263000 1.774 0.0911938 -0.233739 0.0911938 -5.0695 0.174345 -0.233739 0.174345 -0.267352 PRESSAVG: 1263000 0.753303 0.0169466 -0.0654705 0.0169466 -6.14712 -0.205597 -0.0654705 -0.205597 0.474799 GPRESSAVG: 1263000 0.753303 0.0169466 -0.0654705 0.0169466 -6.14712 -0.205597 -0.0654705 -0.205597 0.474799 ENERGY: 1263000 2500.5843 699.6550 0.0000 0.0000 -58097.3002 -34179.6577 0.0000 0.0000 1651.7118 -87425.0068 303.4608 -87414.1848 -87426.3943 309.4254 -1.1876 -1.1876 55000000.0000 -1.6397 -1.6397 PRESSURE: 1264000 0.143558 -0.510861 1.16437 -0.510861 -7.44187 -0.496687 1.16437 -0.496687 0.672372 GPRESSURE: 1264000 0.143558 -0.510861 1.16437 -0.510861 -7.44187 -0.496687 1.16437 -0.496687 0.672372 PRESSAVG: 1264000 0.881965 0.0466525 0.488402 0.0466525 -6.13271 -0.315746 0.488402 -0.315746 0.500338 GPRESSAVG: 1264000 0.881965 0.0466525 0.488402 0.0466525 -6.13271 -0.315746 0.488402 -0.315746 0.500338 ENERGY: 1264000 2489.0546 692.3601 0.0000 0.0000 -58085.7995 -34165.7389 0.0000 0.0000 1727.6588 -87342.4649 317.4142 -87340.2624 -87320.3702 309.9316 -2.2086 -2.2086 55000000.0000 -1.5835 -1.5835 PRESSURE: 1265000 0.602533 0.142102 0.340851 0.142102 -6.78568 -0.360471 0.340851 -0.360471 -0.334979 GPRESSURE: 1265000 0.602533 0.142102 0.340851 0.142102 -6.78568 -0.360471 0.340851 -0.360471 -0.334979 PRESSAVG: 1265000 0.875822 -0.0437099 0.280861 -0.0437099 -6.20749 -0.214538 0.280861 -0.214538 0.177871 GPRESSAVG: 1265000 0.875822 -0.0437099 0.280861 -0.0437099 -6.20749 -0.214538 0.280861 -0.214538 0.177871 ENERGY: 1265000 2457.4721 719.7003 0.0000 0.0000 -58071.2942 -34231.7650 0.0000 0.0000 1719.5910 -87406.2958 315.9319 -87402.9059 -87387.7669 309.8137 -2.1727 -2.1727 55000000.0000 -1.7179 -1.7179 PRESSURE: 1266000 0.17911 0.344266 -0.441393 0.344266 -6.91972 0.239474 -0.441393 0.239474 0.822163 GPRESSURE: 1266000 0.17911 0.344266 -0.441393 0.344266 -6.91972 0.239474 -0.441393 0.239474 0.822163 PRESSAVG: 1266000 0.195505 -0.320603 -0.132177 -0.320603 -6.52495 -0.537315 -0.132177 -0.537315 0.106613 GPRESSAVG: 1266000 0.195505 -0.320603 -0.132177 -0.320603 -6.52495 -0.537315 -0.132177 -0.537315 0.106613 ENERGY: 1266000 2480.8950 719.3718 0.0000 0.0000 -58111.6232 -34201.7695 0.0000 0.0000 1681.1370 -87431.9887 308.8670 -87423.0327 -87427.1726 310.2027 -1.9728 -1.9728 55000000.0000 -2.0743 -2.0743 PRESSURE: 1267000 1.09614 0.19914 -0.614421 0.19914 -6.1582 -1.24903 -0.614421 -1.24903 0.368879 GPRESSURE: 1267000 1.09614 0.19914 -0.614421 0.19914 -6.1582 -1.24903 -0.614421 -1.24903 0.368879 PRESSAVG: 1267000 0.601723 0.120424 -0.286058 0.120424 -6.40913 -0.618758 -0.286058 -0.618758 0.180093 GPRESSAVG: 1267000 0.601723 0.120424 -0.286058 0.120424 -6.40913 -0.618758 -0.286058 -0.618758 0.180093 ENERGY: 1267000 2480.3060 705.6274 0.0000 0.0000 -58069.1020 -34269.8485 0.0000 0.0000 1656.4610 -87496.5561 304.3334 -87484.3196 -87500.8515 310.1012 -1.5644 -1.5644 55000000.0000 -1.8758 -1.8758 PRESSURE: 1268000 -0.165507 0.0899141 0.180206 0.0899141 -5.51104 -0.173219 0.180206 -0.173219 -0.977771 GPRESSURE: 1268000 -0.165507 0.0899141 0.180206 0.0899141 -5.51104 -0.173219 0.180206 -0.173219 -0.977771 PRESSAVG: 1268000 0.764382 0.145173 0.0267449 0.145173 -6.48601 -0.278494 0.0267449 -0.278494 0.109817 GPRESSAVG: 1268000 0.764382 0.145173 0.0267449 0.145173 -6.48601 -0.278494 0.0267449 -0.278494 0.109817 ENERGY: 1268000 2470.5644 676.6910 0.0000 0.0000 -58023.6151 -34283.8868 0.0000 0.0000 1693.6637 -87466.5828 311.1684 -87461.9397 -87448.6258 309.5563 -2.2181 -2.2181 55000000.0000 -1.8706 -1.8706 PRESSURE: 1269000 1.57193 -0.145856 -0.028455 -0.145856 -5.24591 -0.155171 -0.028455 -0.155171 0.396224 GPRESSURE: 1269000 1.57193 -0.145856 -0.028455 -0.145856 -5.24591 -0.155171 -0.028455 -0.155171 0.396224 PRESSAVG: 1269000 1.58202 0.233674 -0.0693491 0.233674 -6.06337 -0.290771 -0.0693491 -0.290771 -0.0616121 GPRESSAVG: 1269000 1.58202 0.233674 -0.0693491 0.233674 -6.06337 -0.290771 -0.0693491 -0.290771 -0.0616121 ENERGY: 1269000 2478.9713 697.6289 0.0000 0.0000 -58023.6535 -34223.3572 0.0000 0.0000 1693.9531 -87376.4575 311.2216 -87362.0489 -87390.0701 310.1681 -1.0926 -1.0926 55000000.0000 -1.5143 -1.5143 PRESSURE: 1270000 1.79303 0.637223 0.422458 0.637223 -5.53707 -0.172982 0.422458 -0.172982 0.114706 GPRESSURE: 1270000 1.79303 0.637223 0.422458 0.637223 -5.53707 -0.172982 0.422458 -0.172982 0.114706 PRESSAVG: 1270000 1.65533 0.255899 0.123685 0.255899 -5.57199 0.104604 0.123685 0.104604 -0.126856 GPRESSAVG: 1270000 1.65533 0.255899 0.123685 0.255899 -5.57199 0.104604 0.123685 0.104604 -0.126856 TIMING: 1270000 CPU: 15124.1, 0.0120597/step Wall: 15288.3, 0.0122173/step, 165.378 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1270000 2489.0805 683.5112 0.0000 0.0000 -58049.6541 -34213.4607 0.0000 0.0000 1732.4912 -87358.0320 318.3020 -87352.9899 -87345.3623 309.4219 -1.2098 -1.2098 55000000.0000 -1.3478 -1.3478 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 WRITING COORDINATES TO DCD FILE AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1271000 2.34821 -0.111083 0.481267 -0.111083 -7.137 -0.0772761 0.481267 -0.0772761 0.842465 GPRESSURE: 1271000 2.34821 -0.111083 0.481267 -0.111083 -7.137 -0.0772761 0.481267 -0.0772761 0.842465 PRESSAVG: 1271000 1.78451 0.14803 0.0317807 0.14803 -5.8727 0.1669 0.0317807 0.1669 -0.0330094 GPRESSAVG: 1271000 1.78451 0.14803 0.0317807 0.14803 -5.8727 0.1669 0.0317807 0.1669 -0.0330094 ENERGY: 1271000 2455.0593 681.9813 0.0000 0.0000 -58043.0552 -34209.6713 0.0000 0.0000 1679.4961 -87436.1898 308.5655 -87430.9874 -87422.3030 309.2648 -1.3154 -1.3154 55000000.0000 -1.3737 -1.3737 PRESSURE: 1272000 1.15829 -0.653764 0.594101 -0.653764 -5.90852 -0.0156291 0.594101 -0.0156291 0.927461 GPRESSURE: 1272000 1.15829 -0.653764 0.594101 -0.653764 -5.90852 -0.0156291 0.594101 -0.0156291 0.927461 PRESSAVG: 1272000 0.956424 0.236147 0.330016 0.236147 -5.67146 0.24212 0.330016 0.24212 0.241343 GPRESSAVG: 1272000 0.956424 0.236147 0.330016 0.236147 -5.67146 0.24212 0.330016 0.24212 0.241343 ENERGY: 1272000 2480.2320 684.4213 0.0000 0.0000 -58091.3914 -34187.7431 0.0000 0.0000 1636.2492 -87478.2321 300.6199 -87473.9650 -87457.0244 310.3482 -1.2743 -1.2743 55000000.0000 -1.4912 -1.4912 PRESSURE: 1273000 -0.526534 0.253877 0.236309 0.253877 -5.17418 -0.521861 0.236309 -0.521861 0.311623 GPRESSURE: 1273000 -0.526534 0.253877 0.236309 0.253877 -5.17418 -0.521861 0.236309 -0.521861 0.311623 PRESSAVG: 1273000 0.322745 0.477407 0.21322 0.477407 -6.16185 -0.31504 0.21322 -0.31504 0.410674 GPRESSAVG: 1273000 0.322745 0.477407 0.21322 0.477407 -6.16185 -0.31504 0.21322 -0.31504 0.410674 ENERGY: 1273000 2462.3659 673.7195 0.0000 0.0000 -58043.8995 -34205.3597 0.0000 0.0000 1621.8740 -87491.2997 297.9789 -87476.7092 -87502.3924 310.3898 -1.7964 -1.7964 55000000.0000 -1.8095 -1.8095 PRESSURE: 1274000 -0.240257 0.261215 -0.217014 0.261215 -5.89555 0.674897 -0.217014 0.674897 0.572476 GPRESSURE: 1274000 -0.240257 0.261215 -0.217014 0.261215 -5.89555 0.674897 -0.217014 0.674897 0.572476 PRESSAVG: 1274000 -0.0192355 0.496284 -0.360596 0.496284 -5.86697 -0.0743665 -0.360596 -0.0743665 -0.378539 GPRESSAVG: 1274000 -0.0192355 0.496284 -0.360596 0.496284 -5.86697 -0.0743665 -0.360596 -0.0743665 -0.378539 ENERGY: 1274000 2471.2063 692.0074 0.0000 0.0000 -57937.8284 -34301.9896 0.0000 0.0000 1668.4583 -87408.1460 306.5376 -87398.4300 -87407.8639 309.3947 -1.8544 -1.8544 55000000.0000 -2.0882 -2.0882 PRESSURE: 1275000 0.401474 0.865618 0.539699 0.865618 -6.08618 0.0510624 0.539699 0.0510624 0.208463 GPRESSURE: 1275000 0.401474 0.865618 0.539699 0.865618 -6.08618 0.0510624 0.539699 0.0510624 0.208463 PRESSAVG: 1275000 0.202269 0.376016 0.0497455 0.376016 -6.11583 0.214876 0.0497455 0.214876 0.25873 GPRESSAVG: 1275000 0.202269 0.376016 0.0497455 0.376016 -6.11583 0.214876 0.0497455 0.214876 0.25873 ENERGY: 1275000 2461.1217 643.0657 0.0000 0.0000 -57960.2249 -34250.6465 0.0000 0.0000 1672.3187 -87434.3654 307.2468 -87421.0879 -87443.2561 309.9721 -1.8254 -1.8254 55000000.0000 -1.8849 -1.8849 PRESSURE: 1276000 -0.954978 0.209553 -0.257775 0.209553 -5.57166 0.12561 -0.257775 0.12561 -0.0418534 GPRESSURE: 1276000 -0.954978 0.209553 -0.257775 0.209553 -5.57166 0.12561 -0.257775 0.12561 -0.0418534 PRESSAVG: 1276000 -0.27526 0.512963 0.0911105 0.512963 -6.61422 0.0539396 0.0911105 0.0539396 -0.122782 GPRESSAVG: 1276000 -0.27526 0.512963 0.0911105 0.512963 -6.61422 0.0539396 0.0911105 0.0539396 -0.122782 ENERGY: 1276000 2433.3303 699.8289 0.0000 0.0000 -58006.2858 -34185.5562 0.0000 0.0000 1673.8622 -87384.8205 307.5304 -87380.4214 -87367.3398 309.4250 -2.1895 -2.1895 55000000.0000 -2.3374 -2.3374 PRESSURE: 1277000 -0.140384 0.52615 -0.0603389 0.52615 -6.32653 -0.334883 -0.0603389 -0.334883 1.55614 GPRESSURE: 1277000 -0.140384 0.52615 -0.0603389 0.52615 -6.32653 -0.334883 -0.0603389 -0.334883 1.55614 PRESSAVG: 1277000 0.113906 0.231358 0.250296 0.231358 -6.21027 0.00292106 0.250296 0.00292106 0.482358 GPRESSAVG: 1277000 0.113906 0.231358 0.250296 0.231358 -6.21027 0.00292106 0.250296 0.00292106 0.482358 ENERGY: 1277000 2440.3578 689.6631 0.0000 0.0000 -58128.5119 -34122.0735 0.0000 0.0000 1606.2085 -87514.3560 295.1007 -87500.5510 -87522.7809 309.2352 -1.6369 -1.6369 55000000.0000 -1.8713 -1.8713 PRESSURE: 1278000 -0.365106 -0.886684 0.286125 -0.886684 -6.40122 0.602806 0.286125 0.602806 1.08055 GPRESSURE: 1278000 -0.365106 -0.886684 0.286125 -0.886684 -6.40122 0.602806 0.286125 0.602806 1.08055 PRESSAVG: 1278000 0.37115 -0.0155632 0.363435 -0.0155632 -6.59637 0.0736057 0.363435 0.0736057 0.190891 GPRESSAVG: 1278000 0.37115 -0.0155632 0.363435 -0.0155632 -6.59637 0.0736057 0.363435 0.0736057 0.190891 ENERGY: 1278000 2444.9189 718.1164 0.0000 0.0000 -58001.8041 -34294.8887 0.0000 0.0000 1719.5053 -87414.1522 315.9162 -87412.5871 -87390.1162 310.2705 -1.8953 -1.8953 55000000.0000 -2.0114 -2.0114 PRESSURE: 1279000 0.824513 0.69991 -0.0452146 0.69991 -7.27306 -0.00531625 -0.0452146 -0.00531625 0.267875 GPRESSURE: 1279000 0.824513 0.69991 -0.0452146 0.69991 -7.27306 -0.00531625 -0.0452146 -0.00531625 0.267875 PRESSAVG: 1279000 0.715635 0.0857268 0.0223829 0.0857268 -6.44687 0.021511 0.0223829 0.021511 -0.0919135 GPRESSAVG: 1279000 0.715635 0.0857268 0.0223829 0.0857268 -6.44687 0.021511 0.0223829 0.021511 -0.0919135 ENERGY: 1279000 2461.5658 696.1962 0.0000 0.0000 -58053.8568 -34242.5886 0.0000 0.0000 1624.4451 -87514.2383 298.4512 -87503.3949 -87513.2581 309.9985 -2.0602 -2.0602 55000000.0000 -1.9411 -1.9411 PRESSURE: 1280000 0.683006 0.373162 0.499922 0.373162 -7.33255 0.150878 0.499922 0.150878 -1.09481 GPRESSURE: 1280000 0.683006 0.373162 0.499922 0.373162 -7.33255 0.150878 0.499922 0.150878 -1.09481 PRESSAVG: 1280000 0.756677 -0.0427775 0.0946359 -0.0427775 -6.46475 0.113571 0.0946359 0.113571 -0.18999 GPRESSAVG: 1280000 0.756677 -0.0427775 0.0946359 -0.0427775 -6.46475 0.113571 0.0946359 0.113571 -0.18999 TIMING: 1280000 CPU: 15244.7, 0.0120604/step Wall: 15410, 0.0121669/step, 164.661 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 2479.6060 696.6024 0.0000 0.0000 -57954.4149 -34337.2087 0.0000 0.0000 1604.4375 -87510.9777 294.7753 -87496.2614 -87522.7334 309.5575 -2.5814 -2.5814 55000000.0000 -1.9660 -1.9660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1280000 WRITING COORDINATES TO DCD FILE AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1281000 -0.186 -0.723117 0.388304 -0.723117 -6.21402 0.731323 0.388304 0.731323 0.579668 GPRESSURE: 1281000 -0.186 -0.723117 0.388304 -0.723117 -6.21402 0.731323 0.388304 0.731323 0.579668 PRESSAVG: 1281000 0.0398217 -0.266876 0.0110227 -0.266876 -6.3852 0.160978 0.0110227 0.160978 -0.259975 GPRESSAVG: 1281000 0.0398217 -0.266876 0.0110227 -0.266876 -6.3852 0.160978 0.0110227 0.160978 -0.259975 ENERGY: 1281000 2469.4924 728.7870 0.0000 0.0000 -58046.6561 -34240.2323 0.0000 0.0000 1618.3695 -87470.2395 297.3350 -87460.3973 -87468.8826 310.0054 -1.9401 -1.9401 55000000.0000 -2.2018 -2.2018 PRESSURE: 1282000 -0.0756946 0.171356 0.341181 0.171356 -8.08414 0.473836 0.341181 0.473836 -1.21902 GPRESSURE: 1282000 -0.0756946 0.171356 0.341181 0.171356 -8.08414 0.473836 0.341181 0.473836 -1.21902 PRESSAVG: 1282000 -0.195695 -0.305427 0.34524 -0.305427 -6.51604 -0.0235653 0.34524 -0.0235653 0.124518 GPRESSAVG: 1282000 -0.195695 -0.305427 0.34524 -0.305427 -6.51604 -0.0235653 0.34524 -0.0235653 0.124518 ENERGY: 1282000 2441.5297 680.7733 0.0000 0.0000 -57961.2709 -34312.2237 0.0000 0.0000 1700.0566 -87451.1350 312.3430 -87448.2168 -87429.1050 309.3308 -3.1263 -3.1263 55000000.0000 -2.1957 -2.1957 PRESSURE: 1283000 -0.51247 0.375022 0.171522 0.375022 -7.7238 -0.171217 0.171522 -0.171217 0.310796 GPRESSURE: 1283000 -0.51247 0.375022 0.171522 0.375022 -7.7238 -0.171217 0.171522 -0.171217 0.310796 PRESSAVG: 1283000 -0.389879 0.0892966 0.394973 0.0892966 -6.60499 -0.0223696 0.394973 -0.0223696 -0.26963 GPRESSAVG: 1283000 -0.389879 0.0892966 0.394973 0.0892966 -6.60499 -0.0223696 0.394973 -0.0223696 -0.26963 ENERGY: 1283000 2412.6442 697.9138 0.0000 0.0000 -57923.2317 -34322.5158 0.0000 0.0000 1670.4716 -87464.7180 306.9075 -87459.0196 -87451.6047 309.5186 -2.6418 -2.6418 55000000.0000 -2.4215 -2.4215 PRESSURE: 1284000 -0.699024 -0.69275 -0.965452 -0.69275 -7.20732 -0.130914 -0.965452 -0.130914 1.15386 GPRESSURE: 1284000 -0.699024 -0.69275 -0.965452 -0.69275 -7.20732 -0.130914 -0.965452 -0.130914 1.15386 PRESSAVG: 1284000 -0.291299 -0.158522 0.187003 -0.158522 -7.09921 -0.0351494 0.187003 -0.0351494 -0.0110627 GPRESSAVG: 1284000 -0.291299 -0.158522 0.187003 -0.158522 -7.09921 -0.0351494 0.187003 -0.0351494 -0.0110627 ENERGY: 1284000 2452.8777 683.1580 0.0000 0.0000 -58028.2782 -34181.6358 0.0000 0.0000 1681.1000 -87392.7783 308.8602 -87388.5288 -87376.5385 310.1580 -2.2508 -2.2508 55000000.0000 -2.4672 -2.4672 PRESSURE: 1285000 -0.353994 0.266386 0.278328 0.266386 -5.87842 0.237747 0.278328 0.237747 -0.525213 GPRESSURE: 1285000 -0.353994 0.266386 0.278328 0.266386 -5.87842 0.237747 0.278328 0.237747 -0.525213 PRESSAVG: 1285000 -0.20933 -0.395801 0.00210773 -0.395801 -6.83629 -0.0893752 0.00210773 -0.0893752 -0.155883 GPRESSAVG: 1285000 -0.20933 -0.395801 0.00210773 -0.395801 -6.83629 -0.0893752 0.00210773 -0.0893752 -0.155883 ENERGY: 1285000 2459.8657 694.9043 0.0000 0.0000 -57996.0725 -34192.3567 0.0000 0.0000 1674.0414 -87359.6178 307.5633 -87347.0999 -87367.6643 310.3912 -2.2525 -2.2525 55000000.0000 -2.4005 -2.4005 PRESSURE: 1286000 -1.12666 0.559051 0.262524 0.559051 -6.74514 -0.170998 0.262524 -0.170998 0.651515 GPRESSURE: 1286000 -1.12666 0.559051 0.262524 0.559051 -6.74514 -0.170998 0.262524 -0.170998 0.651515 PRESSAVG: 1286000 -1.19658 0.0981425 0.0340719 0.0981425 -6.56898 -0.293417 0.0340719 -0.293417 0.0933467 GPRESSAVG: 1286000 -1.19658 0.0981425 0.0340719 0.0981425 -6.56898 -0.293417 0.0340719 -0.293417 0.0933467 ENERGY: 1286000 2432.0776 665.0303 0.0000 0.0000 -57913.3563 -34252.7862 0.0000 0.0000 1645.6445 -87423.3900 302.3461 -87417.6851 -87410.1970 309.5264 -2.4068 -2.4068 55000000.0000 -2.5574 -2.5574 PRESSURE: 1287000 -1.36426 -0.676564 -1.03909 -0.676564 -7.60677 0.106251 -1.03909 0.106251 0.480257 GPRESSURE: 1287000 -1.36426 -0.676564 -1.03909 -0.676564 -7.60677 0.106251 -1.03909 0.106251 0.480257 PRESSAVG: 1287000 -1.09988 -0.120607 0.207312 -0.120607 -7.15399 -0.232104 0.207312 -0.232104 -0.118462 GPRESSAVG: 1287000 -1.09988 -0.120607 0.207312 -0.120607 -7.15399 -0.232104 0.207312 -0.232104 -0.118462 ENERGY: 1287000 2474.0251 697.3970 0.0000 0.0000 -58020.9850 -34253.6421 0.0000 0.0000 1724.1095 -87379.0955 316.7621 -87373.8373 -87366.7928 310.7639 -2.8303 -2.8303 55000000.0000 -2.7908 -2.7908 PRESSURE: 1288000 -0.601671 -0.357854 0.42177 -0.357854 -6.97737 -0.106263 0.42177 -0.106263 1.03557 GPRESSURE: 1288000 -0.601671 -0.357854 0.42177 -0.357854 -6.97737 -0.106263 0.42177 -0.106263 1.03557 PRESSAVG: 1288000 -0.501078 -0.100092 0.312652 -0.100092 -7.10937 -0.115895 0.312652 -0.115895 0.141322 GPRESSAVG: 1288000 -0.501078 -0.100092 0.312652 -0.100092 -7.10937 -0.115895 0.312652 -0.115895 0.141322 ENERGY: 1288000 2478.5468 673.8973 0.0000 0.0000 -58065.5036 -34215.7556 0.0000 0.0000 1649.7954 -87479.0196 303.1087 -87474.0879 -87463.4958 309.7112 -2.1812 -2.1812 55000000.0000 -2.4897 -2.4897 PRESSURE: 1289000 -0.843403 0.0946342 0.810258 0.0946342 -8.00234 0.0291807 0.810258 0.0291807 0.337649 GPRESSURE: 1289000 -0.843403 0.0946342 0.810258 0.0946342 -8.00234 0.0291807 0.810258 0.0291807 0.337649 PRESSAVG: 1289000 -0.611837 -0.10826 0.201561 -0.10826 -6.916 -0.164161 0.201561 -0.164161 0.149276 GPRESSAVG: 1289000 -0.611837 -0.10826 0.201561 -0.10826 -6.916 -0.164161 0.201561 -0.164161 0.149276 ENERGY: 1289000 2432.2400 691.5255 0.0000 0.0000 -57988.2039 -34310.9135 0.0000 0.0000 1687.7740 -87487.5778 310.0864 -87482.8684 -87471.8420 310.5827 -2.8360 -2.8360 55000000.0000 -2.4595 -2.4595 PRESSURE: 1290000 -0.675321 0.119607 0.0409521 0.119607 -6.24944 -0.591604 0.0409521 -0.591604 0.165535 GPRESSURE: 1290000 -0.675321 0.119607 0.0409521 0.119607 -6.24944 -0.591604 0.0409521 -0.591604 0.165535 PRESSAVG: 1290000 -0.348854 -0.116844 0.201673 -0.116844 -6.76456 -0.130599 0.201673 -0.130599 -0.123522 GPRESSAVG: 1290000 -0.348854 -0.116844 0.201673 -0.116844 -6.76456 -0.130599 0.201673 -0.130599 -0.123522 TIMING: 1290000 CPU: 15365.8, 0.0121173/step Wall: 15532.4, 0.0122449/step, 165.684 hours remaining, 11576 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1290000 2439.0139 683.1024 0.0000 0.0000 -57952.8915 -34263.5213 0.0000 0.0000 1695.7655 -87398.5311 311.5546 -87393.6728 -87384.0894 309.9176 -2.2531 -2.2531 55000000.0000 -2.4123 -2.4123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 WRITING COORDINATES TO DCD FILE AT STEP 1290000 WRITING COORDINATES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1291000 0.00292488 -0.651919 0.805552 -0.651919 -6.02753 0.303433 0.805552 0.303433 -1.0754 GPRESSURE: 1291000 0.00292488 -0.651919 0.805552 -0.651919 -6.02753 0.303433 0.805552 0.303433 -1.0754 PRESSAVG: 1291000 0.162531 0.248142 0.421309 0.248142 -6.19941 -0.00609697 0.421309 -0.00609697 0.193647 GPRESSAVG: 1291000 0.162531 0.248142 0.421309 0.248142 -6.19941 -0.00609697 0.421309 -0.00609697 0.193647 ENERGY: 1291000 2472.1177 673.5178 0.0000 0.0000 -58042.0589 -34278.9909 0.0000 0.0000 1690.5803 -87484.8341 310.6019 -87481.0666 -87467.7455 309.3914 -2.3667 -2.3667 55000000.0000 -1.9477 -1.9477 PRESSURE: 1292000 -1.24195 0.207143 -0.881233 0.207143 -4.80015 0.605276 -0.881233 0.605276 0.129707 GPRESSURE: 1292000 -1.24195 0.207143 -0.881233 0.207143 -4.80015 0.605276 -0.881233 0.605276 0.129707 PRESSAVG: 1292000 0.120472 0.344902 0.268946 0.344902 -5.80724 0.118232 0.268946 0.118232 0.332398 GPRESSAVG: 1292000 0.120472 0.344902 0.268946 0.344902 -5.80724 0.118232 0.268946 0.118232 0.332398 ENERGY: 1292000 2399.1867 691.6314 0.0000 0.0000 -57935.8635 -34264.4780 0.0000 0.0000 1683.3293 -87426.1941 309.2698 -87424.5774 -87403.3327 309.7401 -1.9708 -1.9708 55000000.0000 -1.7848 -1.7848 PRESSURE: 1293000 0.226327 -0.274708 -0.753334 -0.274708 -6.60551 0.543961 -0.753334 0.543961 0.0860753 GPRESSURE: 1293000 0.226327 -0.274708 -0.753334 -0.274708 -6.60551 0.543961 -0.753334 0.543961 0.0860753 PRESSAVG: 1293000 0.209923 0.275185 -0.391531 0.275185 -5.83028 0.0280035 -0.391531 0.0280035 0.562845 GPRESSAVG: 1293000 0.209923 0.275185 -0.391531 0.275185 -5.83028 0.0280035 -0.391531 0.0280035 0.562845 ENERGY: 1293000 2469.6108 683.0611 0.0000 0.0000 -58002.7845 -34294.5772 0.0000 0.0000 1695.0559 -87449.6339 311.4242 -87439.9163 -87448.6790 310.2652 -2.0977 -2.0977 55000000.0000 -1.6858 -1.6858 PRESSURE: 1294000 0.501013 -0.106544 0.788173 -0.106544 -6.66999 -0.487731 0.788173 -0.487731 0.155657 GPRESSURE: 1294000 0.501013 -0.106544 0.788173 -0.106544 -6.66999 -0.487731 0.788173 -0.487731 0.155657 PRESSAVG: 1294000 -0.244213 -0.0758141 -0.130267 -0.0758141 -6.43278 0.0712931 -0.130267 0.0712931 -0.100371 GPRESSAVG: 1294000 -0.244213 -0.0758141 -0.130267 -0.0758141 -6.43278 0.0712931 -0.130267 0.0712931 -0.100371 ENERGY: 1294000 2441.9033 665.4708 0.0000 0.0000 -58037.0032 -34200.5351 0.0000 0.0000 1681.2421 -87448.9221 308.8863 -87435.9905 -87458.0841 310.1783 -2.0044 -2.0044 55000000.0000 -2.2591 -2.2591 PRESSURE: 1295000 -0.234912 -0.0321619 -0.791507 -0.0321619 -7.25301 -0.279326 -0.791507 -0.279326 -0.112198 GPRESSURE: 1295000 -0.234912 -0.0321619 -0.791507 -0.0321619 -7.25301 -0.279326 -0.791507 -0.279326 -0.112198 PRESSAVG: 1295000 -0.154695 -0.174196 0.115724 -0.174196 -5.93972 -0.038479 0.115724 -0.038479 0.00913896 GPRESSAVG: 1295000 -0.154695 -0.174196 0.115724 -0.174196 -5.93972 -0.038479 0.115724 -0.038479 0.00913896 ENERGY: 1295000 2497.2484 697.2080 0.0000 0.0000 -57999.3895 -34307.1761 0.0000 0.0000 1667.9454 -87444.1638 306.4433 -87431.2808 -87452.1770 309.4802 -2.5334 -2.5334 55000000.0000 -2.0284 -2.0284 PRESSURE: 1296000 -1.8502 0.358785 -0.697053 0.358785 -7.008 -0.932652 -0.697053 -0.932652 -2.02526 GPRESSURE: 1296000 -1.8502 0.358785 -0.697053 0.358785 -7.008 -0.932652 -0.697053 -0.932652 -2.02526 PRESSAVG: 1296000 -0.206872 0.0207359 -0.341376 0.0207359 -6.54347 -0.0300016 -0.341376 -0.0300016 -0.336288 GPRESSAVG: 1296000 -0.206872 0.0207359 -0.341376 0.0207359 -6.54347 -0.0300016 -0.341376 -0.0300016 -0.336288 ENERGY: 1296000 2377.3178 686.3928 0.0000 0.0000 -57964.0341 -34278.3152 0.0000 0.0000 1680.1719 -87498.4668 308.6897 -87491.0234 -87489.6634 309.7518 -3.6278 -3.6278 55000000.0000 -2.3622 -2.3622 PRESSURE: 1297000 0.134841 -0.264812 -0.075309 -0.264812 -6.51004 -0.546884 -0.075309 -0.546884 0.172353 GPRESSURE: 1297000 0.134841 -0.264812 -0.075309 -0.264812 -6.51004 -0.546884 -0.075309 -0.546884 0.172353 PRESSAVG: 1297000 -0.308324 -0.121996 -0.187296 -0.121996 -6.34486 0.140304 -0.187296 0.140304 -0.215334 GPRESSAVG: 1297000 -0.308324 -0.121996 -0.187296 -0.121996 -6.34486 0.140304 -0.187296 0.140304 -0.215334 ENERGY: 1297000 2453.4731 692.9379 0.0000 0.0000 -57914.9035 -34348.3630 0.0000 0.0000 1680.6424 -87436.2130 308.7761 -87428.8438 -87428.1785 310.5536 -2.0676 -2.0676 55000000.0000 -2.2895 -2.2895 PRESSURE: 1298000 2.86984 0.245782 1.53962 0.245782 -5.62646 0.430843 1.53962 0.430843 0.795468 GPRESSURE: 1298000 2.86984 0.245782 1.53962 0.245782 -5.62646 0.430843 1.53962 0.430843 0.795468 PRESSAVG: 1298000 -0.0485343 -0.214415 -0.234741 -0.214415 -6.07637 -0.185432 -0.234741 -0.185432 0.156881 GPRESSAVG: 1298000 -0.0485343 -0.214415 -0.234741 -0.214415 -6.07637 -0.185432 -0.234741 -0.185432 0.156881 ENERGY: 1298000 2511.4639 684.6814 0.0000 0.0000 -58043.5193 -34274.6141 0.0000 0.0000 1698.3869 -87423.6011 312.0362 -87409.9289 -87434.9770 310.2187 -0.6537 -0.6537 55000000.0000 -1.9893 -1.9893 PRESSURE: 1299000 -0.0766679 0.885837 0.293644 0.885837 -5.61008 -1.40731 0.293644 -1.40731 0.238753 GPRESSURE: 1299000 -0.0766679 0.885837 0.293644 0.885837 -5.61008 -1.40731 0.293644 -1.40731 0.238753 PRESSAVG: 1299000 0.411549 0.0307939 -0.036557 0.0307939 -5.82914 0.0245057 -0.036557 0.0245057 0.0669423 GPRESSAVG: 1299000 0.411549 0.0307939 -0.036557 0.0307939 -5.82914 0.0245057 -0.036557 0.0245057 0.0669423 ENERGY: 1299000 2480.4606 643.7847 0.0000 0.0000 -58046.1325 -34239.9168 0.0000 0.0000 1665.3843 -87496.4197 305.9728 -87495.0862 -87471.5710 309.2761 -1.8160 -1.8160 55000000.0000 -1.7836 -1.7836 PRESSURE: 1300000 -1.2617 0.582551 0.0638004 0.582551 -5.60038 0.28687 0.0638004 0.28687 0.049817 GPRESSURE: 1300000 -1.2617 0.582551 0.0638004 0.582551 -5.60038 0.28687 0.0638004 0.28687 0.049817 PRESSAVG: 1300000 -0.112308 0.10875 0.00762478 0.10875 -6.28288 -0.0325859 0.00762478 -0.0325859 0.390857 GPRESSAVG: 1300000 -0.112308 0.10875 0.00762478 0.10875 -6.28288 -0.0325859 0.00762478 -0.0325859 0.390857 TIMING: 1300000 CPU: 15487, 0.0121203/step Wall: 15654.6, 0.0122184/step, 165.291 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1300000 2499.0198 687.9334 0.0000 0.0000 -58107.1106 -34212.3915 0.0000 0.0000 1719.2596 -87413.2894 315.8710 -87404.2263 -87411.7817 309.8408 -2.2708 -2.2708 55000000.0000 -2.0014 -2.0014 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 WRITING COORDINATES TO DCD FILE AT STEP 1300000 WRITING COORDINATES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1301000 -0.34974 0.183699 0.561794 0.183699 -6.47722 -0.410366 0.561794 -0.410366 -0.450652 GPRESSURE: 1301000 -0.34974 0.183699 0.561794 0.183699 -6.47722 -0.410366 0.561794 -0.410366 -0.450652 PRESSAVG: 1301000 -0.193996 -0.0929616 0.183002 -0.0929616 -6.30347 -0.133558 0.183002 -0.133558 0.234721 GPRESSAVG: 1301000 -0.193996 -0.0929616 0.183002 -0.0929616 -6.30347 -0.133558 0.183002 -0.133558 0.234721 ENERGY: 1301000 2514.8683 691.0034 0.0000 0.0000 -57957.9245 -34306.2972 0.0000 0.0000 1682.1672 -87376.1829 309.0562 -87371.2841 -87362.2371 309.7480 -2.4259 -2.4259 55000000.0000 -2.0876 -2.0876 PRESSURE: 1302000 1.66014 -0.610138 -0.299347 -0.610138 -4.02777 0.467373 -0.299347 0.467373 1.92363 GPRESSURE: 1302000 1.66014 -0.610138 -0.299347 -0.610138 -4.02777 0.467373 -0.299347 0.467373 1.92363 PRESSAVG: 1302000 -0.521138 -0.363402 0.100916 -0.363402 -6.64569 0.131203 0.100916 0.131203 -0.404355 GPRESSAVG: 1302000 -0.521138 -0.363402 0.100916 -0.363402 -6.64569 0.131203 0.100916 0.131203 -0.404355 ENERGY: 1302000 2442.3462 690.7382 0.0000 0.0000 -58100.2821 -34125.1311 0.0000 0.0000 1655.8203 -87436.5085 304.2157 -87430.1954 -87425.8159 309.3432 -0.1480 -0.1480 55000000.0000 -2.5237 -2.5237 PRESSURE: 1303000 0.0188761 0.433247 -0.532531 0.433247 -5.50915 -0.318578 -0.532531 -0.318578 0.673865 GPRESSURE: 1303000 0.0188761 0.433247 -0.532531 0.433247 -5.50915 -0.318578 -0.532531 -0.318578 0.673865 PRESSAVG: 1303000 -0.2069 0.0484575 -0.0531877 0.0484575 -6.37058 0.0127681 -0.0531877 0.0127681 0.116916 GPRESSAVG: 1303000 -0.2069 0.0484575 -0.0531877 0.0484575 -6.37058 0.0127681 -0.0531877 0.0127681 0.116916 ENERGY: 1303000 2440.3122 656.8831 0.0000 0.0000 -58045.4724 -34198.9679 0.0000 0.0000 1661.8029 -87485.4422 305.3148 -87480.8603 -87467.7404 309.9108 -1.6055 -1.6055 55000000.0000 -2.1535 -2.1535 PRESSURE: 1304000 0.443313 -0.297083 -0.0609345 -0.297083 -5.58166 0.11271 -0.0609345 0.11271 -0.15594 GPRESSURE: 1304000 0.443313 -0.297083 -0.0609345 -0.297083 -5.58166 0.11271 -0.0609345 0.11271 -0.15594 PRESSAVG: 1304000 -0.153419 -0.0764231 0.0302589 -0.0764231 -6.48116 -0.101803 0.0302589 -0.101803 -0.102345 GPRESSAVG: 1304000 -0.153419 -0.0764231 0.0302589 -0.0764231 -6.48116 -0.101803 0.0302589 -0.101803 -0.102345 ENERGY: 1304000 2440.2310 695.1444 0.0000 0.0000 -58035.2776 -34257.0162 0.0000 0.0000 1649.0899 -87507.8285 302.9791 -87495.1150 -87514.0996 309.9510 -1.7648 -1.7648 55000000.0000 -2.2456 -2.2456 PRESSURE: 1305000 -1.79926 -0.572859 0.027989 -0.572859 -6.89678 0.166778 0.027989 0.166778 -0.231471 GPRESSURE: 1305000 -1.79926 -0.572859 0.027989 -0.572859 -6.89678 0.166778 0.027989 0.166778 -0.231471 PRESSAVG: 1305000 -0.499063 -0.0309205 -0.0444665 -0.0309205 -6.29022 -0.142849 -0.0444665 -0.142849 0.125329 GPRESSAVG: 1305000 -0.499063 -0.0309205 -0.0444665 -0.0309205 -6.29022 -0.142849 -0.0444665 -0.142849 0.125329 ENERGY: 1305000 2438.5173 684.6388 0.0000 0.0000 -57952.9577 -34297.4728 0.0000 0.0000 1691.8109 -87435.4636 310.8280 -87426.4451 -87432.6925 310.0449 -2.9758 -2.9758 55000000.0000 -2.2213 -2.2213 PRESSURE: 1306000 -1.71274 0.303758 -0.213525 0.303758 -6.60837 0.000129536 -0.213525 0.000129536 -0.444423 GPRESSURE: 1306000 -1.71274 0.303758 -0.213525 0.303758 -6.60837 0.000129536 -0.213525 0.000129536 -0.444423 PRESSAVG: 1306000 -0.101884 -0.500694 -0.0583409 -0.500694 -5.90476 -0.115677 -0.0583409 -0.115677 -0.0637275 GPRESSAVG: 1306000 -0.101884 -0.500694 -0.0583409 -0.500694 -5.90476 -0.115677 -0.0583409 -0.115677 -0.0637275 ENERGY: 1306000 2468.2918 667.5232 0.0000 0.0000 -57930.0833 -34352.1186 0.0000 0.0000 1750.9829 -87395.4040 321.6994 -87397.2732 -87361.8358 309.8712 -2.9218 -2.9218 55000000.0000 -2.0235 -2.0235 PRESSURE: 1307000 0.598824 -0.0884424 0.982912 -0.0884424 -6.17707 0.0395272 0.982912 0.0395272 1.6809 GPRESSURE: 1307000 0.598824 -0.0884424 0.982912 -0.0884424 -6.17707 0.0395272 0.982912 0.0395272 1.6809 PRESSAVG: 1307000 0.547015 -0.11738 0.0540632 -0.11738 -5.86852 0.00211595 0.0540632 0.00211595 0.00612431 GPRESSAVG: 1307000 0.547015 -0.11738 0.0540632 -0.11738 -5.86852 0.00211595 0.0540632 0.00211595 0.00612431 ENERGY: 1307000 2419.2019 704.1575 0.0000 0.0000 -58009.3295 -34240.4384 0.0000 0.0000 1642.0294 -87484.3791 301.6819 -87470.4961 -87494.8164 309.7796 -1.2991 -1.2991 55000000.0000 -1.7718 -1.7718 PRESSURE: 1308000 -0.484012 0.0465134 -0.305497 0.0465134 -6.34637 0.178605 -0.305497 0.178605 -0.924725 GPRESSURE: 1308000 -0.484012 0.0465134 -0.305497 0.0465134 -6.34637 0.178605 -0.305497 0.178605 -0.924725 PRESSAVG: 1308000 0.174393 -0.46152 -0.244852 -0.46152 -6.21916 -0.100143 -0.244852 -0.100143 -0.0301606 GPRESSAVG: 1308000 0.174393 -0.46152 -0.244852 -0.46152 -6.21916 -0.100143 -0.244852 -0.100143 -0.0301606 ENERGY: 1308000 2447.5125 670.9199 0.0000 0.0000 -58008.8822 -34215.2780 0.0000 0.0000 1728.7474 -87376.9804 317.6142 -87374.2684 -87358.2431 309.7680 -2.5850 -2.5850 55000000.0000 -2.0250 -2.0250 PRESSURE: 1309000 0.838559 -0.264645 -0.202031 -0.264645 -5.13072 0.379091 -0.202031 0.379091 -0.237716 GPRESSURE: 1309000 0.838559 -0.264645 -0.202031 -0.264645 -5.13072 0.379091 -0.202031 0.379091 -0.237716 PRESSAVG: 1309000 -0.125249 -0.084363 0.0107464 -0.084363 -6.36353 -0.338951 0.0107464 -0.338951 -0.291972 GPRESSAVG: 1309000 -0.125249 -0.084363 0.0107464 -0.084363 -6.36353 -0.338951 0.0107464 -0.338951 -0.291972 ENERGY: 1309000 2404.4505 684.5917 0.0000 0.0000 -58142.6066 -34050.5357 0.0000 0.0000 1686.5620 -87417.5381 309.8637 -87404.3743 -87428.1161 309.8150 -1.5100 -1.5100 55000000.0000 -2.2602 -2.2602 PRESSURE: 1310000 -0.682592 0.560259 0.393912 0.560259 -6.19425 0.477481 0.393912 0.477481 -0.635245 GPRESSURE: 1310000 -0.682592 0.560259 0.393912 0.560259 -6.19425 0.477481 0.393912 0.477481 -0.635245 PRESSAVG: 1310000 0.386282 -0.194653 0.156327 -0.194653 -5.77572 -0.161181 0.156327 -0.161181 -0.377929 GPRESSAVG: 1310000 0.386282 -0.194653 0.156327 -0.194653 -5.77572 -0.161181 0.156327 -0.161181 -0.377929 TIMING: 1310000 CPU: 15608.4, 0.0121332/step Wall: 15777.3, 0.0122636/step, 165.868 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1310000 2416.3473 700.1807 0.0000 0.0000 -57972.6440 -34296.0749 0.0000 0.0000 1679.0822 -87473.1086 308.4895 -87460.9223 -87478.4502 310.0961 -2.5040 -2.5040 55000000.0000 -1.9225 -1.9225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 WRITING COORDINATES TO DCD FILE AT STEP 1310000 WRITING COORDINATES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1311000 1.01386 -0.141613 -0.662797 -0.141613 -5.53041 0.426573 -0.662797 0.426573 0.888196 GPRESSURE: 1311000 1.01386 -0.141613 -0.662797 -0.141613 -5.53041 0.426573 -0.662797 0.426573 0.888196 PRESSAVG: 1311000 0.34029 -0.286623 -0.0576803 -0.286623 -5.91693 0.24637 -0.0576803 0.24637 -0.235643 GPRESSAVG: 1311000 0.34029 -0.286623 -0.0576803 -0.286623 -5.91693 0.24637 -0.0576803 0.24637 -0.235643 ENERGY: 1311000 2394.5413 708.0517 0.0000 0.0000 -58046.4166 -34170.3302 0.0000 0.0000 1701.9165 -87412.2373 312.6847 -87402.8405 -87410.3313 310.1630 -1.2095 -1.2095 55000000.0000 -1.9374 -1.9374 PRESSURE: 1312000 1.05969 0.848424 -0.168725 0.848424 -5.58574 0.767476 -0.168725 0.767476 0.123633 GPRESSURE: 1312000 1.05969 0.848424 -0.168725 0.848424 -5.58574 0.767476 -0.168725 0.767476 0.123633 PRESSAVG: 1312000 0.458104 -0.113466 -0.0480386 -0.113466 -5.40897 0.125708 -0.0480386 0.125708 0.23838 GPRESSAVG: 1312000 0.458104 -0.113466 -0.0480386 -0.113466 -5.40897 0.125708 -0.0480386 0.125708 0.23838 ENERGY: 1312000 2445.2718 674.7748 0.0000 0.0000 -58062.4898 -34170.1318 0.0000 0.0000 1732.8314 -87379.7435 318.3645 -87372.1485 -87374.0403 309.7541 -1.4675 -1.4675 55000000.0000 -1.5708 -1.5708 PRESSURE: 1313000 0.0274281 0.000591073 -0.531301 0.000591073 -6.3204 -0.100654 -0.531301 -0.100654 -1.48859 GPRESSURE: 1313000 0.0274281 0.000591073 -0.531301 0.000591073 -6.3204 -0.100654 -0.531301 -0.100654 -1.48859 PRESSAVG: 1313000 0.0357356 0.35707 0.0346806 0.35707 -5.67614 0.177924 0.0346806 0.177924 0.166765 GPRESSAVG: 1313000 0.0357356 0.35707 0.0346806 0.35707 -5.67614 0.177924 0.0346806 0.177924 0.166765 ENERGY: 1313000 2421.5547 697.7009 0.0000 0.0000 -57958.0032 -34267.5543 0.0000 0.0000 1729.6836 -87376.6184 317.7862 -87373.6462 -87359.8072 310.0888 -2.5939 -2.5939 55000000.0000 -1.8245 -1.8245 PRESSURE: 1314000 -0.306216 0.239924 1.1533 0.239924 -4.92442 -0.228881 1.1533 -0.228881 -0.343804 GPRESSURE: 1314000 -0.306216 0.239924 1.1533 0.239924 -4.92442 -0.228881 1.1533 -0.228881 -0.343804 PRESSAVG: 1314000 -0.309012 0.10488 0.158699 0.10488 -5.62518 -0.158279 0.158699 -0.158279 -0.0330493 GPRESSAVG: 1314000 -0.309012 0.10488 0.158699 0.10488 -5.62518 -0.158279 0.158699 -0.158279 -0.0330493 ENERGY: 1314000 2375.4322 694.9533 0.0000 0.0000 -57989.3005 -34245.8504 0.0000 0.0000 1672.1666 -87492.5989 307.2189 -87482.3328 -87492.9699 309.3394 -1.8581 -1.8581 55000000.0000 -1.9891 -1.9891 PRESSURE: 1315000 0.228429 0.0386374 -0.461598 0.0386374 -6.96477 -1.22658 -0.461598 -1.22658 -0.476846 GPRESSURE: 1315000 0.228429 0.0386374 -0.461598 0.0386374 -6.96477 -1.22658 -0.461598 -1.22658 -0.476846 PRESSAVG: 1315000 -0.4267 0.059091 -0.232288 0.059091 -5.56361 -0.0363128 -0.232288 -0.0363128 0.339707 GPRESSAVG: 1315000 -0.4267 0.059091 -0.232288 0.059091 -5.56361 -0.0363128 -0.232288 -0.0363128 0.339707 ENERGY: 1315000 2422.3492 676.7377 0.0000 0.0000 -57970.4186 -34280.5040 0.0000 0.0000 1648.9198 -87502.9158 302.9479 -87500.3244 -87482.1917 309.0572 -2.4044 -2.4044 55000000.0000 -1.8835 -1.8835 PRESSURE: 1316000 -1.55526 -0.12363 0.079398 -0.12363 -7.42801 0.0253716 0.079398 0.0253716 -0.211769 GPRESSURE: 1316000 -1.55526 -0.12363 0.079398 -0.12363 -7.42801 0.0253716 0.079398 0.0253716 -0.211769 PRESSAVG: 1316000 -0.227136 -0.191907 -0.000413387 -0.191907 -6.38786 0.256523 -0.000413387 0.256523 0.276029 GPRESSAVG: 1316000 -0.227136 -0.191907 -0.000413387 -0.191907 -6.38786 0.256523 -0.000413387 0.256523 0.276029 ENERGY: 1316000 2493.5512 672.1044 0.0000 0.0000 -57935.1449 -34362.0830 0.0000 0.0000 1691.4298 -87440.1425 310.7580 -87431.0582 -87436.6167 310.6488 -3.0650 -3.0650 55000000.0000 -2.1130 -2.1130 PRESSURE: 1317000 -0.722377 -0.893233 0.0609849 -0.893233 -6.18762 -1.18295 0.0609849 -1.18295 -1.08871 GPRESSURE: 1317000 -0.722377 -0.893233 0.0609849 -0.893233 -6.18762 -1.18295 0.0609849 -1.18295 -1.08871 PRESSAVG: 1317000 -0.592734 0.045182 -0.040431 0.045182 -6.24157 -0.215063 -0.040431 -0.215063 0.096838 GPRESSAVG: 1317000 -0.592734 0.045182 -0.040431 0.045182 -6.24157 -0.215063 -0.040431 -0.215063 0.096838 ENERGY: 1317000 2443.3995 678.7117 0.0000 0.0000 -58001.3215 -34241.3961 0.0000 0.0000 1665.8978 -87454.7085 306.0672 -87446.4133 -87450.1871 310.0558 -2.6662 -2.6662 55000000.0000 -2.2458 -2.2458 PRESSURE: 1318000 -1.09322 -0.273284 0.554235 -0.273284 -6.70932 -0.119889 0.554235 -0.119889 -0.317819 GPRESSURE: 1318000 -1.09322 -0.273284 0.554235 -0.273284 -6.70932 -0.119889 0.554235 -0.119889 -0.317819 PRESSAVG: 1318000 -0.514394 -0.184766 0.310561 -0.184766 -5.98786 -0.331011 0.310561 -0.331011 -0.0391617 GPRESSAVG: 1318000 -0.514394 -0.184766 0.310561 -0.184766 -5.98786 -0.331011 0.310561 -0.331011 -0.0391617 ENERGY: 1318000 2448.8127 702.3028 0.0000 0.0000 -57913.0086 -34346.5748 0.0000 0.0000 1687.5015 -87420.9664 310.0363 -87415.3817 -87407.6538 309.2320 -2.7068 -2.7068 55000000.0000 -2.1805 -2.1805 PRESSURE: 1319000 -0.249492 0.551631 -0.179388 0.551631 -6.41434 0.177499 -0.179388 0.177499 -1.34446 GPRESSURE: 1319000 -0.249492 0.551631 -0.179388 0.551631 -6.41434 0.177499 -0.179388 0.177499 -1.34446 PRESSAVG: 1319000 -0.266458 0.198439 0.37689 0.198439 -5.98222 -0.268736 0.37689 -0.268736 -0.246228 GPRESSAVG: 1319000 -0.266458 0.198439 0.37689 0.198439 -5.98222 -0.268736 0.37689 -0.268736 -0.246228 ENERGY: 1319000 2408.0930 713.2901 0.0000 0.0000 -57986.8514 -34206.4307 0.0000 0.0000 1666.9982 -87404.9008 306.2693 -87400.4496 -87389.3028 309.8313 -2.6694 -2.6694 55000000.0000 -2.1650 -2.1650 PRESSURE: 1320000 -2.53092 0.762306 0.195511 0.762306 -4.94545 -0.165537 0.195511 -0.165537 -0.0304414 GPRESSURE: 1320000 -2.53092 0.762306 0.195511 0.762306 -4.94545 -0.165537 0.195511 -0.165537 -0.0304414 PRESSAVG: 1320000 -0.483236 0.15955 0.0180419 0.15955 -6.01671 0.0366867 0.0180419 0.0366867 0.0319278 GPRESSAVG: 1320000 -0.483236 0.15955 0.0180419 0.15955 -6.01671 0.0366867 0.0180419 0.0366867 0.0319278 TIMING: 1320000 CPU: 15729.3, 0.0120933/step Wall: 15899.2, 0.0121893/step, 164.829 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1320000 2421.2107 691.0243 0.0000 0.0000 -58030.1363 -34227.7843 0.0000 0.0000 1651.6377 -87494.0480 303.4472 -87486.2806 -87488.3012 310.5126 -2.5023 -2.5023 55000000.0000 -2.1560 -2.1560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 WRITING COORDINATES TO DCD FILE AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1321000 -0.924708 0.5042 -0.639039 0.5042 -5.72139 -0.108776 -0.639039 -0.108776 0.122552 GPRESSURE: 1321000 -0.924708 0.5042 -0.639039 0.5042 -5.72139 -0.108776 -0.639039 -0.108776 0.122552 PRESSAVG: 1321000 -1.03464 -0.0982134 0.139243 -0.0982134 -6.03072 -0.213694 0.139243 -0.213694 -0.165264 GPRESSAVG: 1321000 -1.03464 -0.0982134 0.139243 -0.0982134 -6.03072 -0.213694 0.139243 -0.213694 -0.165264 ENERGY: 1321000 2430.0599 704.1622 0.0000 0.0000 -58071.2015 -34199.0035 0.0000 0.0000 1653.4797 -87482.5031 303.7856 -87473.3433 -87479.3401 310.2329 -2.1745 -2.1745 55000000.0000 -2.4102 -2.4102 PRESSURE: 1322000 -0.289062 1.15863 -0.205633 1.15863 -6.95125 0.0128242 -0.205633 0.0128242 -0.203959 GPRESSURE: 1322000 -0.289062 1.15863 -0.205633 1.15863 -6.95125 0.0128242 -0.205633 0.0128242 -0.203959 PRESSAVG: 1322000 -0.437026 -0.0147525 -0.0568025 -0.0147525 -6.28684 -0.138655 -0.0568025 -0.138655 -0.17095 GPRESSAVG: 1322000 -0.437026 -0.0147525 -0.0568025 -0.0147525 -6.28684 -0.138655 -0.0568025 -0.138655 -0.17095 ENERGY: 1322000 2467.8537 691.9366 0.0000 0.0000 -58003.1693 -34248.3761 0.0000 0.0000 1702.6417 -87389.1134 312.8179 -87388.9642 -87363.0320 309.5463 -2.4814 -2.4814 55000000.0000 -2.2983 -2.2983 PRESSURE: 1323000 -1.04342 0.892252 0.642541 0.892252 -7.04045 0.453626 0.642541 0.453626 -1.22997 GPRESSURE: 1323000 -1.04342 0.892252 0.642541 0.892252 -7.04045 0.453626 0.642541 0.453626 -1.22997 PRESSAVG: 1323000 0.0510639 0.479416 0.0446367 0.479416 -5.83515 0.0730638 0.0446367 0.0730638 -0.0908695 GPRESSAVG: 1323000 0.0510639 0.479416 0.0446367 0.479416 -5.83515 0.0730638 0.0446367 0.0730638 -0.0908695 ENERGY: 1323000 2377.9773 688.6419 0.0000 0.0000 -57907.3631 -34289.8907 0.0000 0.0000 1646.5094 -87484.1252 302.5050 -87471.0194 -87493.3485 309.9089 -3.1046 -3.1046 55000000.0000 -1.9583 -1.9583 PRESSURE: 1324000 -1.41653 0.0358909 -0.4217 0.0358909 -7.50021 0.790309 -0.4217 0.790309 -1.65685 GPRESSURE: 1324000 -1.41653 0.0358909 -0.4217 0.0358909 -7.50021 0.790309 -0.4217 0.790309 -1.65685 PRESSAVG: 1324000 -0.442073 0.354124 -0.095361 0.354124 -6.16503 0.0631796 -0.095361 0.0631796 -0.0695233 GPRESSAVG: 1324000 -0.442073 0.354124 -0.095361 0.354124 -6.16503 0.0631796 -0.095361 0.0631796 -0.0695233 ENERGY: 1324000 2488.2608 686.2342 0.0000 0.0000 -57832.2525 -34455.0150 0.0000 0.0000 1695.4071 -87417.3653 311.4887 -87410.0356 -87408.0179 311.1354 -3.5245 -3.5245 55000000.0000 -2.2255 -2.2255 PRESSURE: 1325000 -1.10545 0.451301 -0.752024 0.451301 -4.62289 0.531601 -0.752024 0.531601 0.00545783 GPRESSURE: 1325000 -1.10545 0.451301 -0.752024 0.451301 -4.62289 0.531601 -0.752024 0.531601 0.00545783 PRESSAVG: 1325000 -0.102223 0.335558 -0.196067 0.335558 -5.76599 0.00191008 -0.196067 0.00191008 0.0959948 GPRESSAVG: 1325000 -0.102223 0.335558 -0.196067 0.335558 -5.76599 0.00191008 -0.196067 0.00191008 0.0959948 ENERGY: 1325000 2404.8208 655.9411 0.0000 0.0000 -57883.4479 -34325.3417 0.0000 0.0000 1695.9833 -87452.0443 311.5946 -87440.7891 -87455.1447 310.0764 -1.9076 -1.9076 55000000.0000 -1.9241 -1.9241 PRESSURE: 1326000 -0.204834 -0.68594 -0.099654 -0.68594 -5.41735 0.660888 -0.099654 0.660888 1.13726 GPRESSURE: 1326000 -0.204834 -0.68594 -0.099654 -0.68594 -5.41735 0.660888 -0.099654 0.660888 1.13726 PRESSAVG: 1326000 -0.359651 0.294914 0.118686 0.294914 -5.50926 0.109531 0.118686 0.109531 0.290757 GPRESSAVG: 1326000 -0.359651 0.294914 0.118686 0.294914 -5.50926 0.109531 0.118686 0.109531 0.290757 ENERGY: 1326000 2494.5647 700.3815 0.0000 0.0000 -58162.8516 -34192.4668 0.0000 0.0000 1738.2577 -87422.1144 319.3615 -87412.3484 -87421.3166 309.9219 -1.4950 -1.4950 55000000.0000 -1.8594 -1.8594 PRESSURE: 1327000 -0.372409 -0.067021 0.956152 -0.067021 -6.32439 -0.213851 0.956152 -0.213851 1.69762 GPRESSURE: 1327000 -0.372409 -0.067021 0.956152 -0.067021 -6.32439 -0.213851 0.956152 -0.213851 1.69762 PRESSAVG: 1327000 -0.452205 0.291431 0.0858999 0.291431 -6.14442 -0.0632093 0.0858999 -0.0632093 0.24176 GPRESSAVG: 1327000 -0.452205 0.291431 0.0858999 0.291431 -6.14442 -0.0632093 0.0858999 -0.0632093 0.24176 ENERGY: 1327000 2450.6879 670.0008 0.0000 0.0000 -58001.4552 -34299.3547 0.0000 0.0000 1675.3178 -87504.8033 307.7978 -87500.5033 -87487.3182 310.6658 -1.6664 -1.6664 55000000.0000 -2.1183 -2.1183 PRESSURE: 1328000 0.634326 0.0223622 0.125846 0.0223622 -6.33079 0.687331 0.125846 0.687331 0.0680355 GPRESSURE: 1328000 0.634326 0.0223622 0.125846 0.0223622 -6.33079 0.687331 0.125846 0.687331 0.0680355 PRESSAVG: 1328000 -0.399842 0.31147 0.175143 0.31147 -5.93109 -0.0770379 0.175143 -0.0770379 -0.00899496 GPRESSAVG: 1328000 -0.399842 0.31147 0.175143 0.31147 -5.93109 -0.0770379 0.175143 -0.0770379 -0.00899496 ENERGY: 1328000 2508.8067 693.2238 0.0000 0.0000 -58068.2945 -34283.5612 0.0000 0.0000 1669.9268 -87479.8984 306.8074 -87471.0558 -87476.1044 310.5546 -1.8761 -1.8761 55000000.0000 -2.1133 -2.1133 PRESSURE: 1329000 -1.98825 1.26251 -0.478801 1.26251 -7.52433 0.479856 -0.478801 0.479856 -1.79125 GPRESSURE: 1329000 -1.98825 1.26251 -0.478801 1.26251 -7.52433 0.479856 -0.478801 0.479856 -1.79125 PRESSAVG: 1329000 -0.326589 0.497802 0.0709463 0.497802 -6.10402 0.235805 0.0709463 0.235805 -0.415824 GPRESSAVG: 1329000 -0.326589 0.497802 0.0709463 0.497802 -6.10402 0.235805 0.0709463 0.235805 -0.415824 ENERGY: 1329000 2480.6227 694.1824 0.0000 0.0000 -57996.3313 -34355.3151 0.0000 0.0000 1722.5078 -87454.3335 316.4678 -87449.1147 -87440.5479 309.8147 -3.7679 -3.7679 55000000.0000 -2.2821 -2.2821 PRESSURE: 1330000 0.59385 0.775138 -0.494361 0.775138 -5.19918 -0.370587 -0.494361 -0.370587 0.518475 GPRESSURE: 1330000 0.59385 0.775138 -0.494361 0.775138 -5.19918 -0.370587 -0.494361 -0.370587 0.518475 PRESSAVG: 1330000 0.268246 0.592657 -0.176327 0.592657 -5.87306 0.248354 -0.176327 0.248354 0.0482296 GPRESSAVG: 1330000 0.268246 0.592657 -0.176327 0.592657 -5.87306 0.248354 -0.176327 0.248354 0.0482296 TIMING: 1330000 CPU: 15850.5, 0.0121204/step Wall: 16021.7, 0.0122508/step, 165.628 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1330000 2487.9827 711.8159 0.0000 0.0000 -58085.0233 -34263.8656 0.0000 0.0000 1689.2675 -87459.8227 310.3607 -87457.2975 -87439.1638 309.4639 -1.3623 -1.3623 55000000.0000 -1.8522 -1.8522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 WRITING COORDINATES TO DCD FILE AT STEP 1330000 WRITING COORDINATES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1331000 0.652017 0.664408 0.568698 0.664408 -6.37732 -0.00757907 0.568698 -0.00757907 0.731782 GPRESSURE: 1331000 0.652017 0.664408 0.568698 0.664408 -6.37732 -0.00757907 0.568698 -0.00757907 0.731782 PRESSAVG: 1331000 -0.207434 0.659711 0.217675 0.659711 -6.25404 0.351953 0.217675 0.351953 0.0378816 GPRESSAVG: 1331000 -0.207434 0.659711 0.217675 0.659711 -6.25404 0.351953 0.217675 0.351953 0.0378816 ENERGY: 1331000 2451.8817 707.2424 0.0000 0.0000 -57993.0530 -34265.2187 0.0000 0.0000 1727.8341 -87371.3135 317.4464 -87368.2505 -87353.4106 310.4679 -1.6645 -1.6645 55000000.0000 -2.1412 -2.1412 PRESSURE: 1332000 -0.0559595 -0.18074 -0.190507 -0.18074 -7.30579 0.698973 -0.190507 0.698973 1.18541 GPRESSURE: 1332000 -0.0559595 -0.18074 -0.190507 -0.18074 -7.30579 0.698973 -0.190507 0.698973 1.18541 PRESSAVG: 1332000 -0.155695 0.59287 0.0409872 0.59287 -6.32683 0.456261 0.0409872 0.456261 0.238931 GPRESSAVG: 1332000 -0.155695 0.59287 0.0409872 0.59287 -6.32683 0.456261 0.0409872 0.456261 0.238931 ENERGY: 1332000 2417.2282 665.4645 0.0000 0.0000 -57864.3403 -34337.5513 0.0000 0.0000 1689.7026 -87429.4964 310.4407 -87420.3746 -87428.3538 310.0846 -2.0588 -2.0588 55000000.0000 -2.0812 -2.0812 PRESSURE: 1333000 -0.783556 0.28036 -0.677266 0.28036 -5.02019 0.903731 -0.677266 0.903731 1.1812 GPRESSURE: 1333000 -0.783556 0.28036 -0.677266 0.28036 -5.02019 0.903731 -0.677266 0.903731 1.1812 PRESSAVG: 1333000 -0.33474 0.53043 0.097824 0.53043 -6.15358 0.2229 0.097824 0.2229 0.0278772 GPRESSAVG: 1333000 -0.33474 0.53043 0.097824 0.53043 -6.15358 0.2229 0.097824 0.2229 0.0278772 ENERGY: 1333000 2533.9780 686.7056 0.0000 0.0000 -58086.3196 -34300.5415 0.0000 0.0000 1727.4984 -87438.6790 317.3847 -87431.1093 -87431.1324 310.1639 -1.5408 -1.5408 55000000.0000 -2.1535 -2.1535 PRESSURE: 1334000 -1.8729 1.10266 -0.704793 1.10266 -5.93356 -0.193899 -0.704793 -0.193899 -0.891631 GPRESSURE: 1334000 -1.8729 1.10266 -0.704793 1.10266 -5.93356 -0.193899 -0.704793 -0.193899 -0.891631 PRESSAVG: 1334000 -0.449148 0.388729 0.0554823 0.388729 -6.16679 -0.182663 0.0554823 -0.182663 0.138707 GPRESSAVG: 1334000 -0.449148 0.388729 0.0554823 0.388729 -6.16679 -0.182663 0.0554823 -0.182663 0.138707 ENERGY: 1334000 2486.2000 705.9763 0.0000 0.0000 -58031.7452 -34301.1898 0.0000 0.0000 1702.3960 -87438.3628 312.7728 -87435.4506 -87417.6795 310.3402 -2.8994 -2.8994 55000000.0000 -2.1591 -2.1591 PRESSURE: 1335000 -1.39112 0.581626 -0.511189 0.581626 -6.67316 0.16132 -0.511189 0.16132 0.466324 GPRESSURE: 1335000 -1.39112 0.581626 -0.511189 0.581626 -6.67316 0.16132 -0.511189 0.16132 0.466324 PRESSAVG: 1335000 -0.887781 0.209946 -0.00522938 0.209946 -6.25915 -0.13855 -0.00522938 -0.13855 -0.0398063 GPRESSAVG: 1335000 -0.887781 0.209946 -0.00522938 0.209946 -6.25915 -0.13855 -0.00522938 -0.13855 -0.0398063 ENERGY: 1335000 2487.2041 670.1039 0.0000 0.0000 -57979.1483 -34335.4197 0.0000 0.0000 1701.9728 -87455.2872 312.6950 -87450.8544 -87440.2516 309.9482 -2.5327 -2.5327 55000000.0000 -2.3956 -2.3956 PRESSURE: 1336000 0.28095 -0.116275 0.997896 -0.116275 -5.24166 0.295446 0.997896 0.295446 1.31651 GPRESSURE: 1336000 0.28095 -0.116275 0.997896 -0.116275 -5.24166 0.295446 0.997896 0.295446 1.31651 PRESSAVG: 1336000 -0.953938 0.338726 0.270449 0.338726 -6.56833 0.03052 0.270449 0.03052 -0.236945 GPRESSAVG: 1336000 -0.953938 0.338726 0.270449 0.338726 -6.56833 0.03052 0.270449 0.03052 -0.236945 ENERGY: 1336000 2454.6685 671.7911 0.0000 0.0000 -58047.4127 -34191.9991 0.0000 0.0000 1705.2301 -87407.7221 313.2935 -87403.6156 -87391.8446 310.2043 -1.2147 -1.2147 55000000.0000 -2.5864 -2.5864 PRESSURE: 1337000 -1.40823 0.366683 -0.525012 0.366683 -6.93205 -0.98325 -0.525012 -0.98325 -1.78158 GPRESSURE: 1337000 -1.40823 0.366683 -0.525012 0.366683 -6.93205 -0.98325 -0.525012 -0.98325 -1.78158 PRESSAVG: 1337000 -1.016 0.427814 0.126441 0.427814 -6.51314 -0.123172 0.126441 -0.123172 -0.428024 GPRESSAVG: 1337000 -1.016 0.427814 0.126441 0.427814 -6.51314 -0.123172 0.126441 -0.123172 -0.428024 ENERGY: 1337000 2461.4256 668.7909 0.0000 0.0000 -57943.8045 -34324.2024 0.0000 0.0000 1668.0294 -87469.7609 306.4588 -87459.1949 -87470.7877 309.4821 -3.3740 -3.3740 55000000.0000 -2.6524 -2.6524 PRESSURE: 1338000 -0.785006 -0.727635 0.0970497 -0.727635 -5.73466 -0.688041 0.0970497 -0.688041 -1.1183 GPRESSURE: 1338000 -0.785006 -0.727635 0.0970497 -0.727635 -5.73466 -0.688041 0.0970497 -0.688041 -1.1183 PRESSAVG: 1338000 -1.16236 0.509112 -0.00698725 0.509112 -6.69639 -0.0577784 -0.00698725 -0.0577784 -0.37474 GPRESSAVG: 1338000 -1.16236 0.509112 -0.00698725 0.509112 -6.69639 -0.0577784 -0.00698725 -0.0577784 -0.37474 ENERGY: 1338000 2393.3219 693.2650 0.0000 0.0000 -57979.6113 -34259.6318 0.0000 0.0000 1654.7951 -87497.8611 304.0273 -87484.7119 -87506.0457 310.3030 -2.5460 -2.5460 55000000.0000 -2.7445 -2.7445 PRESSURE: 1339000 -0.90407 0.262627 0.176118 0.262627 -6.11647 -0.366172 0.176118 -0.366172 0.0523607 GPRESSURE: 1339000 -0.90407 0.262627 0.176118 0.262627 -6.11647 -0.366172 0.176118 -0.366172 0.0523607 PRESSAVG: 1339000 -0.623355 0.368467 0.237466 0.368467 -6.23991 0.157963 0.237466 0.157963 -0.344613 GPRESSAVG: 1339000 -0.623355 0.368467 0.237466 0.368467 -6.23991 0.157963 0.237466 0.157963 -0.344613 ENERGY: 1339000 2491.8918 673.1570 0.0000 0.0000 -57992.5500 -34321.5493 0.0000 0.0000 1743.9390 -87405.1115 320.4053 -87401.3428 -87387.0545 310.2759 -2.3227 -2.3227 55000000.0000 -2.4026 -2.4026 PRESSURE: 1340000 -1.66234 -0.135893 -0.931985 -0.135893 -6.17246 0.918882 -0.931985 0.918882 1.24406 GPRESSURE: 1340000 -1.66234 -0.135893 -0.931985 -0.135893 -6.17246 0.918882 -0.931985 0.918882 1.24406 PRESSAVG: 1340000 -0.720403 0.376901 0.0915859 0.376901 -6.43294 0.195932 0.0915859 0.195932 -0.0896529 GPRESSAVG: 1340000 -0.720403 0.376901 0.0915859 0.376901 -6.43294 0.195932 0.0915859 0.195932 -0.0896529 TIMING: 1340000 CPU: 15971.7, 0.0121146/step Wall: 16143.8, 0.0122127/step, 165.078 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1340000 2468.4643 713.8353 0.0000 0.0000 -58008.6971 -34370.4378 0.0000 0.0000 1669.3735 -87527.4619 306.7057 -87510.8577 -87544.3337 309.9371 -2.1969 -2.1969 55000000.0000 -2.4143 -2.4143 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1340000 WRITING COORDINATES TO DCD FILE AT STEP 1340000 WRITING COORDINATES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1341000 -0.201883 1.3583 0.37776 1.3583 -5.76445 0.299923 0.37776 0.299923 1.14117 GPRESSURE: 1341000 -0.201883 1.3583 0.37776 1.3583 -5.76445 0.299923 0.37776 0.299923 1.14117 PRESSAVG: 1341000 -0.595327 0.423788 0.331986 0.423788 -6.57249 -0.263412 0.331986 -0.263412 -0.021165 GPRESSAVG: 1341000 -0.595327 0.423788 0.331986 0.423788 -6.57249 -0.263412 0.331986 -0.263412 -0.021165 ENERGY: 1341000 2383.5567 696.0410 0.0000 0.0000 -58040.3181 -34268.5183 0.0000 0.0000 1696.9584 -87532.2802 311.7738 -87522.1097 -87530.6641 310.0328 -1.6084 -1.6084 55000000.0000 -2.3963 -2.3963 PRESSURE: 1342000 -1.73304 -0.527329 0.703406 -0.527329 -7.74148 0.16577 0.703406 0.16577 -0.343503 GPRESSURE: 1342000 -1.73304 -0.527329 0.703406 -0.527329 -7.74148 0.16577 0.703406 0.16577 -0.343503 PRESSAVG: 1342000 -1.10754 0.592966 0.0165411 0.592966 -6.58458 0.316121 0.0165411 0.316121 -0.0560301 GPRESSAVG: 1342000 -1.10754 0.592966 0.0165411 0.592966 -6.58458 0.316121 0.0165411 0.316121 -0.0560301 ENERGY: 1342000 2426.4680 678.9115 0.0000 0.0000 -57942.1226 -34350.7372 0.0000 0.0000 1660.5451 -87526.9353 305.0837 -87516.5522 -87527.2134 309.6742 -3.2727 -3.2727 55000000.0000 -2.5827 -2.5827 PRESSURE: 1343000 -0.813982 0.867469 0.719758 0.867469 -5.55349 0.332857 0.719758 0.332857 0.190861 GPRESSURE: 1343000 -0.813982 0.867469 0.719758 0.867469 -5.55349 0.332857 0.719758 0.332857 0.190861 PRESSAVG: 1343000 -1.89009 0.559945 0.203321 0.559945 -6.29377 0.268538 0.203321 0.268538 -0.0715564 GPRESSAVG: 1343000 -1.89009 0.559945 0.203321 0.559945 -6.29377 0.268538 0.203321 0.268538 -0.0715564 ENERGY: 1343000 2471.3110 705.7430 0.0000 0.0000 -57968.6080 -34343.0819 0.0000 0.0000 1693.8078 -87440.8281 311.1949 -87437.7883 -87419.7478 309.6308 -2.0589 -2.0589 55000000.0000 -2.7518 -2.7518 PRESSURE: 1344000 -0.116108 0.506812 0.336771 0.506812 -5.20327 0.149726 0.336771 0.149726 0.396708 GPRESSURE: 1344000 -0.116108 0.506812 0.336771 0.506812 -5.20327 0.149726 0.336771 0.149726 0.396708 PRESSAVG: 1344000 -1.06635 0.461081 0.080534 0.461081 -6.51362 0.0144212 0.080534 0.0144212 0.168382 GPRESSAVG: 1344000 -1.06635 0.461081 0.080534 0.461081 -6.51362 0.0144212 0.080534 0.0144212 0.168382 ENERGY: 1344000 2424.8095 710.7425 0.0000 0.0000 -57885.7086 -34428.5299 0.0000 0.0000 1660.5904 -87518.0961 305.0920 -87511.7290 -87506.7838 310.0038 -1.6409 -1.6409 55000000.0000 -2.4705 -2.4705 PRESSURE: 1345000 -1.27608 -0.113188 -0.49618 -0.113188 -5.43132 -0.131724 -0.49618 -0.131724 -0.17757 GPRESSURE: 1345000 -1.27608 -0.113188 -0.49618 -0.113188 -5.43132 -0.131724 -0.49618 -0.131724 -0.17757 PRESSAVG: 1345000 -0.930771 0.0972598 -0.0632094 0.0972598 -6.15656 0.0919848 -0.0632094 0.0919848 0.33755 GPRESSAVG: 1345000 -0.930771 0.0972598 -0.0632094 0.0972598 -6.15656 0.0919848 -0.0632094 0.0919848 0.33755 ENERGY: 1345000 2454.7822 679.8588 0.0000 0.0000 -57960.1800 -34422.3455 0.0000 0.0000 1715.0878 -87532.7967 315.1046 -87525.5752 -87523.7260 309.3699 -2.2950 -2.2950 55000000.0000 -2.2499 -2.2499 PRESSURE: 1346000 -2.02209 -0.0390697 -0.496581 -0.0390697 -6.53011 0.312091 -0.496581 0.312091 -0.230442 GPRESSURE: 1346000 -2.02209 -0.0390697 -0.496581 -0.0390697 -6.53011 0.312091 -0.496581 0.312091 -0.230442 PRESSAVG: 1346000 -1.41078 -0.151584 0.168917 -0.151584 -6.75129 0.125512 0.168917 0.125512 -0.158598 GPRESSAVG: 1346000 -1.41078 -0.151584 0.168917 -0.151584 -6.75129 0.125512 0.168917 0.125512 -0.158598 ENERGY: 1346000 2435.7372 696.2834 0.0000 0.0000 -57894.5028 -34390.2220 0.0000 0.0000 1722.6574 -87430.0468 316.4953 -87425.0839 -87416.7616 310.7568 -2.9275 -2.9275 55000000.0000 -2.7736 -2.7736 PRESSURE: 1347000 -0.299703 -0.862976 -0.626035 -0.862976 -4.47707 0.874189 -0.626035 0.874189 1.29007 GPRESSURE: 1347000 -0.299703 -0.862976 -0.626035 -0.862976 -4.47707 0.874189 -0.626035 0.874189 1.29007 PRESSAVG: 1347000 -1.08082 -0.0284368 0.256516 -0.0284368 -6.44801 0.29902 0.256516 0.29902 0.047781 GPRESSAVG: 1347000 -1.08082 -0.0284368 0.256516 -0.0284368 -6.44801 0.29902 0.256516 0.29902 0.047781 ENERGY: 1347000 2439.6208 693.7382 0.0000 0.0000 -58003.9464 -34329.3508 0.0000 0.0000 1655.7474 -87544.1909 304.2023 -87531.9375 -87547.8136 309.6606 -1.1622 -1.1622 55000000.0000 -2.4937 -2.4937 PRESSURE: 1348000 -0.85543 0.653624 -0.171767 0.653624 -6.82403 0.460185 -0.171767 0.460185 -0.194336 GPRESSURE: 1348000 -0.85543 0.653624 -0.171767 0.653624 -6.82403 0.460185 -0.171767 0.460185 -0.194336 PRESSAVG: 1348000 -0.879249 0.24324 -0.127598 0.24324 -6.31724 0.266983 -0.127598 0.266983 -0.0957303 GPRESSAVG: 1348000 -0.879249 0.24324 -0.127598 0.24324 -6.31724 0.266983 -0.127598 0.266983 -0.0957303 ENERGY: 1348000 2477.6100 681.8825 0.0000 0.0000 -58051.1385 -34318.5149 0.0000 0.0000 1691.2345 -87518.9265 310.7221 -87508.9349 -87519.8673 309.1674 -2.6246 -2.6246 55000000.0000 -2.4307 -2.4307 PRESSURE: 1349000 -0.164662 0.485107 0.519809 0.485107 -6.53658 0.113543 0.519809 0.113543 0.378732 GPRESSURE: 1349000 -0.164662 0.485107 0.519809 0.485107 -6.53658 0.113543 0.519809 0.113543 0.378732 PRESSAVG: 1349000 -0.92059 0.363248 -0.403799 0.363248 -6.30763 0.604307 -0.403799 0.604307 -0.143425 GPRESSAVG: 1349000 -0.92059 0.363248 -0.403799 0.363248 -6.30763 0.604307 -0.403799 0.604307 -0.143425 ENERGY: 1349000 2446.2642 691.9064 0.0000 0.0000 -58058.7983 -34221.6832 0.0000 0.0000 1707.6980 -87434.6129 313.7469 -87423.0296 -87440.5139 309.5921 -2.1075 -2.1075 55000000.0000 -2.4572 -2.4572 PRESSURE: 1350000 -2.1323 0.178012 -0.121371 0.178012 -7.63449 0.141875 -0.121371 0.141875 -1.34404 GPRESSURE: 1350000 -2.1323 0.178012 -0.121371 0.178012 -7.63449 0.141875 -0.121371 0.141875 -1.34404 PRESSAVG: 1350000 -1.15772 -0.0090248 -0.198185 -0.0090248 -6.59902 0.106544 -0.198185 0.106544 0.00100789 GPRESSAVG: 1350000 -1.15772 -0.0090248 -0.198185 -0.0090248 -6.59902 0.106544 -0.198185 0.106544 0.00100789 TIMING: 1350000 CPU: 16091.9, 0.0120216/step Wall: 16265.3, 0.0121481/step, 164.172 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 2428.0354 738.5483 0.0000 0.0000 -57958.7169 -34285.8284 0.0000 0.0000 1714.1202 -87363.8414 314.9268 -87355.7249 -87362.3379 309.6805 -3.7036 -3.7036 55000000.0000 -2.5852 -2.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 WRITING COORDINATES TO DCD FILE AT STEP 1350000 WRITING COORDINATES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1351000 -1.05421 0.91458 -0.235901 0.91458 -6.52115 0.435323 -0.235901 0.435323 -0.587616 GPRESSURE: 1351000 -1.05421 0.91458 -0.235901 0.91458 -6.52115 0.435323 -0.235901 0.435323 -0.587616 PRESSAVG: 1351000 -0.58407 0.033765 -0.167596 0.033765 -6.79243 -0.128023 -0.167596 -0.128023 -0.376971 GPRESSAVG: 1351000 -0.58407 0.033765 -0.167596 0.033765 -6.79243 -0.128023 -0.167596 -0.128023 -0.376971 ENERGY: 1351000 2437.7748 699.8844 0.0000 0.0000 -57971.3817 -34316.8158 0.0000 0.0000 1690.9992 -87459.5390 310.6789 -87453.7084 -87446.3199 310.2777 -2.7210 -2.7210 55000000.0000 -2.5845 -2.5845 PRESSURE: 1352000 0.416124 -0.764924 -0.93222 -0.764924 -4.81923 -0.317006 -0.93222 -0.317006 -0.27266 GPRESSURE: 1352000 0.416124 -0.764924 -0.93222 -0.764924 -4.81923 -0.317006 -0.93222 -0.317006 -0.27266 PRESSAVG: 1352000 -0.627964 -0.143489 -0.131352 -0.143489 -6.56577 0.178316 -0.131352 0.178316 0.149926 GPRESSAVG: 1352000 -0.627964 -0.143489 -0.131352 -0.143489 -6.56577 0.178316 -0.131352 0.178316 0.149926 ENERGY: 1352000 2476.1925 666.4858 0.0000 0.0000 -58142.1122 -34150.0720 0.0000 0.0000 1690.5017 -87459.0041 310.5875 -87454.6284 -87441.6367 309.6821 -1.5586 -1.5586 55000000.0000 -2.3479 -2.3479 PRESSURE: 1353000 -1.76097 -0.615745 -1.03428 -0.615745 -6.14411 0.281389 -1.03428 0.281389 1.97892 GPRESSURE: 1353000 -1.76097 -0.615745 -1.03428 -0.615745 -6.14411 0.281389 -1.03428 0.281389 1.97892 PRESSAVG: 1353000 -0.599922 -0.197071 -0.299289 -0.197071 -6.16443 0.151942 -0.299289 0.151942 0.286075 GPRESSAVG: 1353000 -0.599922 -0.197071 -0.299289 -0.197071 -6.16443 0.151942 -0.299289 0.151942 0.286075 ENERGY: 1353000 2430.8466 690.1300 0.0000 0.0000 -57890.1249 -34390.5185 0.0000 0.0000 1667.4658 -87492.2010 306.3552 -87484.0228 -87486.3540 309.9931 -1.9754 -1.9754 55000000.0000 -2.1594 -2.1594 PRESSURE: 1354000 -0.698723 -0.406823 -0.06943 -0.406823 -6.22517 -0.41532 -0.06943 -0.41532 -1.1959 GPRESSURE: 1354000 -0.698723 -0.406823 -0.06943 -0.406823 -6.22517 -0.41532 -0.06943 -0.41532 -1.1959 PRESSAVG: 1354000 -1.00528 -0.197457 -0.773495 -0.197457 -6.25746 0.116275 -0.773495 0.116275 -0.00116028 GPRESSAVG: 1354000 -1.00528 -0.197457 -0.773495 -0.197457 -6.25746 0.116275 -0.773495 0.116275 -0.00116028 ENERGY: 1354000 2424.0992 677.4122 0.0000 0.0000 -58013.8708 -34241.1336 0.0000 0.0000 1726.1127 -87427.3804 317.1301 -87423.2907 -87411.7723 310.3734 -2.7066 -2.7066 55000000.0000 -2.4213 -2.4213 PRESSURE: 1355000 1.69729 -0.231551 0.305679 -0.231551 -5.82889 -0.512409 0.305679 -0.512409 0.801965 GPRESSURE: 1355000 1.69729 -0.231551 0.305679 -0.231551 -5.82889 -0.512409 0.305679 -0.512409 0.801965 PRESSAVG: 1355000 -0.90889 -0.00619653 -0.126402 -0.00619653 -6.54313 0.101051 -0.126402 0.101051 -0.0580076 GPRESSAVG: 1355000 -0.90889 -0.00619653 -0.126402 -0.00619653 -6.54313 0.101051 -0.126402 0.101051 -0.0580076 ENERGY: 1355000 2471.1290 691.8936 0.0000 0.0000 -58058.4924 -34283.4853 0.0000 0.0000 1687.2603 -87491.6948 309.9920 -87480.8491 -87493.1196 310.3683 -1.1099 -1.1099 55000000.0000 -2.5033 -2.5033 PRESSURE: 1356000 -0.088309 -0.739914 0.534555 -0.739914 -5.67938 -0.502166 0.534555 -0.502166 -0.500771 GPRESSURE: 1356000 -0.088309 -0.739914 0.534555 -0.739914 -5.67938 -0.502166 0.534555 -0.502166 -0.500771 PRESSAVG: 1356000 -0.303458 -0.154407 0.1271 -0.154407 -6.06244 -0.0937785 0.1271 -0.0937785 0.159014 GPRESSAVG: 1356000 -0.303458 -0.154407 0.1271 -0.154407 -6.06244 -0.0937785 0.1271 -0.0937785 0.159014 ENERGY: 1356000 2548.8749 687.1858 0.0000 0.0000 -58074.5095 -34317.3942 0.0000 0.0000 1711.0424 -87444.8007 314.3613 -87442.8754 -87423.3408 310.0241 -2.0895 -2.0895 55000000.0000 -2.0690 -2.0690 PRESSURE: 1357000 -1.28441 0.313677 0.0729984 0.313677 -6.53193 -0.740494 0.0729984 -0.740494 0.547921 GPRESSURE: 1357000 -1.28441 0.313677 0.0729984 0.313677 -6.53193 -0.740494 0.0729984 -0.740494 0.547921 PRESSAVG: 1357000 0.120197 0.0442133 -0.120932 0.0442133 -5.88278 -0.114322 -0.120932 -0.114322 0.932956 GPRESSAVG: 1357000 0.120197 0.0442133 -0.120932 0.0442133 -5.88278 -0.114322 -0.120932 -0.114322 0.932956 ENERGY: 1357000 2502.1807 685.5519 0.0000 0.0000 -57835.3781 -34510.3450 0.0000 0.0000 1715.7937 -87442.1968 315.2343 -87436.8694 -87430.6974 309.7389 -2.4228 -2.4228 55000000.0000 -1.6099 -1.6099 PRESSURE: 1358000 -0.350428 -0.0902988 -0.0722097 -0.0902988 -6.65033 -0.0906244 -0.0722097 -0.0906244 0.785217 GPRESSURE: 1358000 -0.350428 -0.0902988 -0.0722097 -0.0902988 -6.65033 -0.0906244 -0.0722097 -0.0906244 0.785217 PRESSAVG: 1358000 -0.046383 -0.223221 -0.267884 -0.223221 -5.73146 0.0615136 -0.267884 0.0615136 0.446222 GPRESSAVG: 1358000 -0.046383 -0.223221 -0.267884 -0.223221 -5.73146 0.0615136 -0.267884 0.0615136 0.446222 ENERGY: 1358000 2475.9857 697.6651 0.0000 0.0000 -57962.3626 -34433.5438 0.0000 0.0000 1677.8636 -87544.3920 308.2656 -87540.4052 -87526.2231 309.9679 -2.0718 -2.0718 55000000.0000 -1.7772 -1.7772 PRESSURE: 1359000 -0.00517514 0.0512051 1.6276 0.0512051 -5.38386 -0.0094093 1.6276 -0.0094093 0.22989 GPRESSURE: 1359000 -0.00517514 0.0512051 1.6276 0.0512051 -5.38386 -0.0094093 1.6276 -0.0094093 0.22989 PRESSAVG: 1359000 0.0287251 0.0116464 0.0395075 0.0116464 -6.22445 0.105393 0.0395075 0.105393 0.122576 GPRESSAVG: 1359000 0.0287251 0.0116464 0.0395075 0.0116464 -6.22445 0.105393 0.0395075 0.105393 0.122576 ENERGY: 1359000 2397.8821 686.7109 0.0000 0.0000 -58045.1272 -34249.1660 0.0000 0.0000 1662.3098 -87547.3905 305.4079 -87539.6099 -87539.2069 309.9645 -1.7197 -1.7197 55000000.0000 -2.0244 -2.0244 PRESSURE: 1360000 0.457638 -1.49583 0.145942 -1.49583 -6.26527 0.0849734 0.145942 0.0849734 -0.04443 GPRESSURE: 1360000 0.457638 -1.49583 0.145942 -1.49583 -6.26527 0.0849734 0.145942 0.0849734 -0.04443 PRESSAVG: 1360000 0.177643 -0.181332 0.253239 -0.181332 -5.66883 0.158845 0.253239 0.158845 0.536496 GPRESSAVG: 1360000 0.177643 -0.181332 0.253239 -0.181332 -5.66883 0.158845 0.253239 0.158845 0.536496 TIMING: 1360000 CPU: 16212.2, 0.0120356/step Wall: 16386.6, 0.0121365/step, 163.981 hours remaining, 11600 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1360000 2454.4273 672.9387 0.0000 0.0000 -57955.9172 -34340.7382 0.0000 0.0000 1698.9192 -87470.3702 312.1340 -87462.9514 -87460.6669 310.6782 -1.9507 -1.9507 55000000.0000 -1.6516 -1.6516 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING COORDINATES TO DCD FILE AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1361000 -1.17924 -0.841297 -0.181624 -0.841297 -6.1149 -0.530774 -0.181624 -0.530774 -1.93498 GPRESSURE: 1361000 -1.17924 -0.841297 -0.181624 -0.841297 -6.1149 -0.530774 -0.181624 -0.530774 -1.93498 PRESSAVG: 1361000 -0.141544 -0.442455 0.224723 -0.442455 -6.18463 -0.00935462 0.224723 -0.00935462 -0.201848 GPRESSAVG: 1361000 -0.141544 -0.442455 0.224723 -0.442455 -6.18463 -0.00935462 0.224723 -0.00935462 -0.201848 ENERGY: 1361000 2467.1440 666.5389 0.0000 0.0000 -57953.6091 -34316.6867 0.0000 0.0000 1715.4848 -87421.1281 315.1775 -87413.5090 -87415.4353 310.2967 -3.0764 -3.0764 55000000.0000 -2.1760 -2.1760 PRESSURE: 1362000 0.203851 -0.379856 -0.352478 -0.379856 -5.77249 0.331287 -0.352478 0.331287 0.724804 GPRESSURE: 1362000 0.203851 -0.379856 -0.352478 -0.379856 -5.77249 0.331287 -0.352478 0.331287 0.724804 PRESSAVG: 1362000 -0.741418 -0.289073 -0.146789 -0.289073 -6.33415 0.171515 -0.146789 0.171515 -0.368282 GPRESSAVG: 1362000 -0.741418 -0.289073 -0.146789 -0.289073 -6.33415 0.171515 -0.146789 0.171515 -0.368282 ENERGY: 1362000 2460.8907 694.0712 0.0000 0.0000 -57962.2688 -34374.0090 0.0000 0.0000 1679.4929 -87501.8230 308.5649 -87495.5220 -87490.9759 310.1209 -1.6146 -1.6146 55000000.0000 -2.4813 -2.4813 PRESSURE: 1363000 0.302624 0.352393 0.285616 0.352393 -6.92259 -0.300675 0.285616 -0.300675 0.105278 GPRESSURE: 1363000 0.302624 0.352393 0.285616 0.352393 -6.92259 -0.300675 0.285616 -0.300675 0.105278 PRESSAVG: 1363000 -0.846016 -0.139945 -0.127889 -0.139945 -6.57328 0.212147 -0.127889 0.212147 -0.164515 GPRESSAVG: 1363000 -0.846016 -0.139945 -0.127889 -0.139945 -6.57328 0.212147 -0.127889 0.212147 -0.164515 ENERGY: 1363000 2430.5569 686.4295 0.0000 0.0000 -58030.3711 -34258.8919 0.0000 0.0000 1734.8337 -87437.4429 318.7324 -87426.9801 -87439.0113 310.0721 -2.1716 -2.1716 55000000.0000 -2.5279 -2.5279 PRESSURE: 1364000 -1.53522 -0.415237 -0.253712 -0.415237 -6.91069 0.490413 -0.253712 0.490413 0.228289 GPRESSURE: 1364000 -1.53522 -0.415237 -0.253712 -0.415237 -6.91069 0.490413 -0.253712 0.490413 0.228289 PRESSAVG: 1364000 -0.546844 -0.0972495 -0.10173 -0.0972495 -6.64117 -0.107021 -0.10173 -0.107021 -0.275449 GPRESSAVG: 1364000 -0.546844 -0.0972495 -0.10173 -0.0972495 -6.64117 -0.107021 -0.10173 -0.107021 -0.275449 ENERGY: 1364000 2439.0804 690.6504 0.0000 0.0000 -57863.6242 -34406.3237 0.0000 0.0000 1656.5396 -87483.6774 304.3478 -87481.5752 -87460.7852 309.7012 -2.7392 -2.7392 55000000.0000 -2.4878 -2.4878 PRESSURE: 1365000 0.0950318 -0.506563 0.52218 -0.506563 -5.6379 0.207086 0.52218 0.207086 1.605 GPRESSURE: 1365000 0.0950318 -0.506563 0.52218 -0.506563 -5.6379 0.207086 0.52218 0.207086 1.605 PRESSAVG: 1365000 -0.311485 0.13207 0.136411 0.13207 -6.36426 0.106951 0.136411 0.106951 0.0500172 GPRESSAVG: 1365000 -0.311485 0.13207 0.136411 0.13207 -6.36426 0.106951 0.136411 0.106951 0.0500172 ENERGY: 1365000 2462.3199 705.0190 0.0000 0.0000 -58037.0859 -34239.8976 0.0000 0.0000 1702.4475 -87407.1972 312.7822 -87396.8517 -87409.9132 310.2770 -1.3126 -1.3126 55000000.0000 -2.2086 -2.2086 PRESSURE: 1366000 -0.0731117 0.281485 0.530037 0.281485 -5.69668 -0.578315 0.530037 -0.578315 0.927355 GPRESSURE: 1366000 -0.0731117 0.281485 0.530037 0.281485 -5.69668 -0.578315 0.530037 -0.578315 0.927355 PRESSAVG: 1366000 -0.503561 0.23493 0.0672586 0.23493 -6.37098 0.113531 0.0672586 0.113531 0.0639436 GPRESSAVG: 1366000 -0.503561 0.23493 0.0672586 0.23493 -6.37098 0.113531 0.0672586 0.113531 0.0639436 ENERGY: 1366000 2456.4658 683.6109 0.0000 0.0000 -58013.4302 -34254.5197 0.0000 0.0000 1661.7674 -87466.1058 305.3083 -87451.1553 -87481.3268 309.7142 -1.6141 -1.6141 55000000.0000 -2.2702 -2.2702 PRESSURE: 1367000 0.124815 0.994318 0.686411 0.994318 -5.94619 -0.624785 0.686411 -0.624785 1.02417 GPRESSURE: 1367000 0.124815 0.994318 0.686411 0.994318 -5.94619 -0.624785 0.686411 -0.624785 1.02417 PRESSAVG: 1367000 -0.0629698 0.135324 0.276485 0.135324 -6.13335 -0.516137 0.276485 -0.516137 0.318295 GPRESSAVG: 1367000 -0.0629698 0.135324 0.276485 0.135324 -6.13335 -0.516137 0.276485 -0.516137 0.318295 ENERGY: 1367000 2425.6066 689.8204 0.0000 0.0000 -58040.7076 -34214.6398 0.0000 0.0000 1658.3039 -87481.6165 304.6719 -87471.3284 -87480.6060 309.7925 -1.5991 -1.5991 55000000.0000 -1.9593 -1.9593 PRESSURE: 1368000 -0.396669 0.72162 0.108644 0.72162 -5.93828 -0.191935 0.108644 -0.191935 0.106637 GPRESSURE: 1368000 -0.396669 0.72162 0.108644 0.72162 -5.93828 -0.191935 0.108644 -0.191935 0.106637 PRESSAVG: 1368000 -0.0836785 0.517926 0.0682323 0.517926 -6.13436 -0.524338 0.0682323 -0.524338 -0.0379084 GPRESSAVG: 1368000 -0.0836785 0.517926 0.0682323 0.517926 -6.13436 -0.524338 0.0682323 -0.524338 -0.0379084 ENERGY: 1368000 2491.5731 700.3469 0.0000 0.0000 -57982.9341 -34286.9695 0.0000 0.0000 1726.2625 -87351.7212 317.1576 -87347.8538 -87334.1441 309.8854 -2.0761 -2.0761 55000000.0000 -2.0853 -2.0853 PRESSURE: 1369000 1.92246 0.229691 0.0132142 0.229691 -6.57021 0.890122 0.0132142 0.890122 0.0505529 GPRESSURE: 1369000 1.92246 0.229691 0.0132142 0.229691 -6.57021 0.890122 0.0132142 0.890122 0.0505529 PRESSAVG: 1369000 0.370051 0.261923 -0.286628 0.261923 -6.40134 0.421968 -0.286628 0.421968 -0.162406 GPRESSAVG: 1369000 0.370051 0.261923 -0.286628 0.261923 -6.40134 0.421968 -0.286628 0.421968 -0.162406 ENERGY: 1369000 2494.9076 664.1580 0.0000 0.0000 -58055.2367 -34333.8746 0.0000 0.0000 1701.6014 -87528.4444 312.6268 -87519.6252 -87525.8365 309.3850 -1.5324 -1.5324 55000000.0000 -2.0646 -2.0646 PRESSURE: 1370000 -1.58816 0.309892 0.0211483 0.309892 -7.28027 -0.00103699 0.0211483 -0.00103699 0.344867 GPRESSURE: 1370000 -1.58816 0.309892 0.0211483 0.309892 -7.28027 -0.00103699 0.0211483 -0.00103699 0.344867 PRESSAVG: 1370000 -0.0875758 0.261171 -0.125213 0.261171 -6.63443 0.235673 -0.125213 0.235673 -0.0408874 GPRESSAVG: 1370000 -0.0875758 0.261171 -0.125213 0.261171 -6.63443 0.235673 -0.125213 0.235673 -0.0408874 TIMING: 1370000 CPU: 16333, 0.0120732/step Wall: 16508.7, 0.0122071/step, 164.901 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1370000 2482.0111 681.6196 0.0000 0.0000 -58027.4761 -34263.0420 0.0000 0.0000 1718.3838 -87408.5036 315.7101 -87404.6540 -87392.1386 310.6812 -2.8412 -2.8412 55000000.0000 -2.2543 -2.2543 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 WRITING COORDINATES TO DCD FILE AT STEP 1370000 WRITING COORDINATES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1370000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1371000 1.47665 -0.62544 0.559129 -0.62544 -6.56676 0.548064 0.559129 0.548064 -1.65423 GPRESSURE: 1371000 1.47665 -0.62544 0.559129 -0.62544 -6.56676 0.548064 0.559129 0.548064 -1.65423 PRESSAVG: 1371000 0.0273461 -0.0614381 0.0787133 -0.0614381 -6.1889 0.200831 0.0787133 0.200831 0.0389916 GPRESSAVG: 1371000 0.0273461 -0.0614381 0.0787133 -0.0614381 -6.1889 0.200831 0.0787133 0.200831 0.0389916 ENERGY: 1371000 2505.8502 716.7812 0.0000 0.0000 -58003.3529 -34305.4842 0.0000 0.0000 1636.2000 -87450.0057 300.6109 -87440.7641 -87448.1201 309.8240 -2.2481 -2.2481 55000000.0000 -2.0409 -2.0409 PRESSURE: 1372000 0.313903 -0.37801 0.0435006 -0.37801 -6.47069 0.726134 0.0435006 0.726134 -1.47623 GPRESSURE: 1372000 0.313903 -0.37801 0.0435006 -0.37801 -6.47069 0.726134 0.0435006 0.726134 -1.47623 PRESSAVG: 1372000 0.0390255 -0.0505846 0.158942 -0.0505846 -5.8102 0.188169 0.158942 0.188169 0.307557 GPRESSAVG: 1372000 0.0390255 -0.0505846 0.158942 -0.0505846 -5.8102 0.188169 0.158942 0.188169 0.307557 ENERGY: 1372000 2465.8944 649.6728 0.0000 0.0000 -57984.8158 -34282.8987 0.0000 0.0000 1710.6333 -87441.5140 314.2862 -87434.7373 -87433.5155 309.9020 -2.5443 -2.5443 55000000.0000 -1.8212 -1.8212 PRESSURE: 1373000 2.07165 0.0547825 -0.853044 0.0547825 -5.57199 -0.311637 -0.853044 -0.311637 0.785444 GPRESSURE: 1373000 2.07165 0.0547825 -0.853044 0.0547825 -5.57199 -0.311637 -0.853044 -0.311637 0.785444 PRESSAVG: 1373000 0.269705 0.132607 -0.194611 0.132607 -6.09105 0.01235 -0.194611 0.01235 0.227887 GPRESSAVG: 1373000 0.269705 0.132607 -0.194611 0.132607 -6.09105 0.01235 -0.194611 0.01235 0.227887 ENERGY: 1373000 2511.3163 679.8491 0.0000 0.0000 -58044.8968 -34330.5632 0.0000 0.0000 1673.0726 -87511.2219 307.3853 -87504.5761 -87499.5209 309.9797 -0.9050 -0.9050 55000000.0000 -1.8645 -1.8645 PRESSURE: 1374000 -0.775314 0.0246897 0.2538 0.0246897 -6.10783 -0.96848 0.2538 -0.96848 1.60051 GPRESSURE: 1374000 -0.775314 0.0246897 0.2538 0.0246897 -6.10783 -0.96848 0.2538 -0.96848 1.60051 PRESSAVG: 1374000 0.132629 -0.0201396 -0.113892 -0.0201396 -6.40164 -0.326544 -0.113892 -0.326544 0.18755 GPRESSAVG: 1374000 0.132629 -0.0201396 -0.113892 -0.0201396 -6.40164 -0.326544 -0.113892 -0.326544 0.18755 ENERGY: 1374000 2535.1271 685.4848 0.0000 0.0000 -57992.0531 -34383.3773 0.0000 0.0000 1681.0630 -87473.7554 308.8534 -87471.2419 -87451.3606 310.1867 -1.7609 -1.7609 55000000.0000 -2.0272 -2.0272 PRESSURE: 1375000 0.876005 -0.704928 0.400013 -0.704928 -6.22594 -0.29281 0.400013 -0.29281 0.455016 GPRESSURE: 1375000 0.876005 -0.704928 0.400013 -0.704928 -6.22594 -0.29281 0.400013 -0.29281 0.455016 PRESSAVG: 1375000 -0.0450223 -0.131736 0.245077 -0.131736 -5.73109 0.0239497 0.245077 0.0239497 -0.0783278 GPRESSAVG: 1375000 -0.0450223 -0.131736 0.245077 -0.131736 -5.73109 0.0239497 0.245077 0.0239497 -0.0783278 ENERGY: 1375000 2455.8051 677.7459 0.0000 0.0000 -57990.8012 -34302.3843 0.0000 0.0000 1603.5912 -87556.0434 294.6199 -87549.9290 -87541.7683 310.1961 -1.6316 -1.6316 55000000.0000 -1.9515 -1.9515 PRESSURE: 1376000 2.22369 0.0688016 -0.360716 0.0688016 -5.87183 0.00660121 -0.360716 0.00660121 2.54089 GPRESSURE: 1376000 2.22369 0.0688016 -0.360716 0.0688016 -5.87183 0.00660121 -0.360716 0.00660121 2.54089 PRESSAVG: 1376000 0.161003 -0.120814 0.14798 -0.120814 -5.81274 0.0293299 0.14798 0.0293299 -0.189366 GPRESSAVG: 1376000 0.161003 -0.120814 0.14798 -0.120814 -5.81274 0.0293299 0.14798 0.0293299 -0.189366 ENERGY: 1376000 2502.4818 683.6036 0.0000 0.0000 -58079.5671 -34258.7661 0.0000 0.0000 1783.2734 -87368.9743 327.6320 -87366.9215 -87347.8787 309.9390 -0.3691 -0.3691 55000000.0000 -1.9470 -1.9470 PRESSURE: 1377000 -1.18918 0.29994 0.106347 0.29994 -6.58624 0.44138 0.106347 0.44138 -0.696218 GPRESSURE: 1377000 -1.18918 0.29994 0.106347 0.29994 -6.58624 0.44138 0.106347 0.44138 -0.696218 PRESSAVG: 1377000 -0.112822 0.0589796 -0.145647 0.0589796 -5.97787 0.199364 -0.145647 0.199364 -0.141146 GPRESSAVG: 1377000 -0.112822 0.0589796 -0.145647 0.0589796 -5.97787 0.199364 -0.145647 0.199364 -0.141146 ENERGY: 1377000 2509.5992 694.2494 0.0000 0.0000 -57972.8205 -34380.8431 0.0000 0.0000 1690.2542 -87459.5609 310.5420 -87452.2866 -87453.5954 310.6820 -2.8239 -2.8239 55000000.0000 -2.0773 -2.0773 PRESSURE: 1378000 0.0851854 -0.0361716 0.211456 -0.0361716 -6.21333 0.120225 0.211456 0.120225 0.410176 GPRESSURE: 1378000 0.0851854 -0.0361716 0.211456 -0.0361716 -6.21333 0.120225 0.211456 0.120225 0.410176 PRESSAVG: 1378000 -0.0989558 0.119273 -0.0308214 0.119273 -5.89687 0.227276 -0.0308214 0.227276 0.0138711 GPRESSAVG: 1378000 -0.0989558 0.119273 -0.0308214 0.119273 -5.89687 0.227276 -0.0308214 0.227276 0.0138711 ENERGY: 1378000 2506.8707 693.3435 0.0000 0.0000 -58042.6187 -34303.3786 0.0000 0.0000 1728.5803 -87417.2028 317.5835 -87411.8453 -87403.9117 309.5314 -1.9060 -1.9060 55000000.0000 -1.9940 -1.9940 PRESSURE: 1379000 -1.96606 0.272131 -0.261994 0.272131 -4.6937 0.226455 -0.261994 0.226455 0.469332 GPRESSURE: 1379000 -1.96606 0.272131 -0.261994 0.272131 -4.6937 0.226455 -0.261994 0.226455 0.469332 PRESSAVG: 1379000 -0.39317 0.0495405 -0.105276 0.0495405 -5.58488 0.199429 -0.105276 0.199429 -0.272515 GPRESSAVG: 1379000 -0.39317 0.0495405 -0.105276 0.0495405 -5.58488 0.199429 -0.105276 0.199429 -0.272515 ENERGY: 1379000 2450.3504 719.4333 0.0000 0.0000 -57961.6051 -34389.0207 0.0000 0.0000 1638.3465 -87542.4956 301.0053 -87529.5580 -87550.5956 309.6335 -2.0635 -2.0635 55000000.0000 -2.0835 -2.0835 PRESSURE: 1380000 -1.72674 0.15144 0.545172 0.15144 -6.10311 -0.358122 0.545172 -0.358122 0.235245 GPRESSURE: 1380000 -1.72674 0.15144 0.545172 0.15144 -6.10311 -0.358122 0.545172 -0.358122 0.235245 PRESSAVG: 1380000 -0.495496 0.0793686 -0.100336 0.0793686 -5.48969 0.189474 -0.100336 0.189474 0.153653 GPRESSAVG: 1380000 -0.495496 0.0793686 -0.100336 0.0793686 -5.48969 0.189474 -0.100336 0.189474 0.153653 TIMING: 1380000 CPU: 16454, 0.0121029/step Wall: 16630.7, 0.0121966/step, 164.726 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 2489.4746 686.1436 0.0000 0.0000 -57970.0119 -34346.4002 0.0000 0.0000 1663.7204 -87477.0736 305.6671 -87471.6764 -87463.8598 309.4895 -2.5315 -2.5315 55000000.0000 -1.9438 -1.9438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1380000 WRITING COORDINATES TO DCD FILE AT STEP 1380000 WRITING COORDINATES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1380000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1381000 2.77671 -0.43944 0.948356 -0.43944 -3.79595 -0.173707 0.948356 -0.173707 0.364114 GPRESSURE: 1381000 2.77671 -0.43944 0.948356 -0.43944 -3.79595 -0.173707 0.948356 -0.173707 0.364114 PRESSAVG: 1381000 -0.26916 -0.239348 0.0847953 -0.239348 -5.66123 0.0727186 0.0847953 0.0727186 0.0189608 GPRESSAVG: 1381000 -0.26916 -0.239348 0.0847953 -0.239348 -5.66123 0.0727186 0.0847953 0.0727186 0.0189608 ENERGY: 1381000 2491.5033 687.4457 0.0000 0.0000 -58125.3585 -34158.5201 0.0000 0.0000 1662.6722 -87442.2574 305.4745 -87432.8191 -87442.3042 310.3137 -0.2184 -0.2184 55000000.0000 -1.9705 -1.9705 PRESSURE: 1382000 0.734456 -0.313728 -0.330794 -0.313728 -5.41661 -0.638448 -0.330794 -0.638448 0.320427 GPRESSURE: 1382000 0.734456 -0.313728 -0.330794 -0.313728 -5.41661 -0.638448 -0.330794 -0.638448 0.320427 PRESSAVG: 1382000 0.4114 -0.283373 -0.030156 -0.283373 -6.06526 -0.362116 -0.030156 -0.362116 0.0131016 GPRESSAVG: 1382000 0.4114 -0.283373 -0.030156 -0.283373 -6.06526 -0.362116 -0.030156 -0.362116 0.0131016 ENERGY: 1382000 2507.9767 708.8076 0.0000 0.0000 -57970.4799 -34375.9014 0.0000 0.0000 1700.3006 -87429.2963 312.3878 -87425.0126 -87413.4301 310.0561 -1.4539 -1.4539 55000000.0000 -1.8803 -1.8803 PRESSURE: 1383000 1.12354 -0.158128 -0.760038 -0.158128 -4.82753 -0.336056 -0.760038 -0.336056 -0.973951 GPRESSURE: 1383000 1.12354 -0.158128 -0.760038 -0.158128 -4.82753 -0.336056 -0.760038 -0.336056 -0.973951 PRESSAVG: 1383000 0.814417 -0.0163872 -0.0882106 -0.0163872 -5.82931 -0.331541 -0.0882106 -0.331541 0.284797 GPRESSAVG: 1383000 0.814417 -0.0163872 -0.0882106 -0.0163872 -5.82931 -0.331541 -0.0882106 -0.331541 0.284797 ENERGY: 1383000 2439.8368 707.1002 0.0000 0.0000 -58096.3495 -34260.2072 0.0000 0.0000 1669.2852 -87540.3345 306.6895 -87534.9916 -87525.9087 309.2907 -1.5593 -1.5593 55000000.0000 -1.5767 -1.5767 PRESSURE: 1384000 -0.0538624 -0.151148 0.204083 -0.151148 -5.13397 -0.418989 0.204083 -0.418989 1.08386 GPRESSURE: 1384000 -0.0538624 -0.151148 0.204083 -0.151148 -5.13397 -0.418989 0.204083 -0.418989 1.08386 PRESSAVG: 1384000 -0.00221029 0.180304 0.125434 0.180304 -5.82 -0.0788552 0.125434 -0.0788552 0.253257 GPRESSAVG: 1384000 -0.00221029 0.180304 0.125434 0.180304 -5.82 -0.0788552 0.125434 -0.0788552 0.253257 ENERGY: 1384000 2519.2262 664.2890 0.0000 0.0000 -57993.4908 -34345.7792 0.0000 0.0000 1696.1081 -87459.6466 311.6175 -87453.6623 -87449.1098 310.2337 -1.3680 -1.3680 55000000.0000 -1.8563 -1.8563 PRESSURE: 1385000 -0.275179 0.00752114 -0.213005 0.00752114 -6.10726 -0.384079 -0.213005 -0.384079 -0.952044 GPRESSURE: 1385000 -0.275179 0.00752114 -0.213005 0.00752114 -6.10726 -0.384079 -0.213005 -0.384079 -0.952044 PRESSAVG: 1385000 0.416555 -0.107097 0.259575 -0.107097 -6.28248 0.0981259 0.259575 0.0981259 0.0319026 GPRESSAVG: 1385000 0.416555 -0.107097 0.259575 -0.107097 -6.28248 0.0981259 0.259575 0.0981259 0.0319026 ENERGY: 1385000 2555.5709 730.5254 0.0000 0.0000 -58075.4552 -34351.2347 0.0000 0.0000 1642.1241 -87498.4696 301.6993 -87480.7188 -87521.0331 309.2842 -2.4448 -2.4448 55000000.0000 -1.9447 -1.9447 PRESSURE: 1386000 0.557072 -0.0328862 0.413714 -0.0328862 -6.6192 0.449547 0.413714 0.449547 -0.822524 GPRESSURE: 1386000 0.557072 -0.0328862 0.413714 -0.0328862 -6.6192 0.449547 0.413714 0.449547 -0.822524 PRESSAVG: 1386000 0.385768 0.0176654 0.293788 0.0176654 -5.60817 0.189848 0.293788 0.189848 0.179545 GPRESSAVG: 1386000 0.385768 0.0176654 0.293788 0.0176654 -5.60817 0.189848 0.293788 0.189848 0.179545 ENERGY: 1386000 2494.5295 676.9322 0.0000 0.0000 -58036.0665 -34369.6630 0.0000 0.0000 1655.4505 -87578.8172 304.1477 -87564.8988 -87590.0654 309.4874 -2.2949 -2.2949 55000000.0000 -1.6810 -1.6810 PRESSURE: 1387000 -0.312268 0.575682 0.27083 0.575682 -5.69764 0.206816 0.27083 0.206816 2.18659 GPRESSURE: 1387000 -0.312268 0.575682 0.27083 0.575682 -5.69764 0.206816 0.27083 0.206816 2.18659 PRESSAVG: 1387000 0.126241 -0.180899 0.239334 -0.180899 -5.69306 0.19855 0.239334 0.19855 0.339727 GPRESSAVG: 1387000 0.126241 -0.180899 0.239334 -0.180899 -5.69306 0.19855 0.239334 0.19855 0.339727 ENERGY: 1387000 2451.8130 666.0489 0.0000 0.0000 -57928.0258 -34362.1690 0.0000 0.0000 1686.3686 -87485.9643 309.8281 -87476.3347 -87485.8420 310.0512 -1.2744 -1.2744 55000000.0000 -1.7424 -1.7424 PRESSURE: 1388000 1.40895 0.348184 -0.689289 0.348184 -6.11298 0.304421 -0.689289 0.304421 0.0400911 GPRESSURE: 1388000 1.40895 0.348184 -0.689289 0.348184 -6.11298 0.304421 -0.689289 0.304421 0.0400911 PRESSAVG: 1388000 0.438395 -0.133289 -0.153022 -0.133289 -5.79299 -0.0499304 -0.153022 -0.0499304 0.559828 GPRESSAVG: 1388000 0.438395 -0.133289 -0.153022 -0.133289 -5.79299 -0.0499304 -0.153022 -0.0499304 0.559828 ENERGY: 1388000 2525.3952 685.0286 0.0000 0.0000 -57990.8367 -34402.1265 0.0000 0.0000 1713.0928 -87469.4467 314.7380 -87462.3553 -87460.9332 309.0075 -1.5546 -1.5546 55000000.0000 -1.5983 -1.5983 PRESSURE: 1389000 -0.573753 -0.134584 -0.118482 -0.134584 -6.58865 1.31356 -0.118482 1.31356 0.34519 GPRESSURE: 1389000 -0.573753 -0.134584 -0.118482 -0.134584 -6.58865 1.31356 -0.118482 1.31356 0.34519 PRESSAVG: 1389000 -0.0881479 -0.210864 -0.226059 -0.210864 -6.01162 0.113967 -0.226059 0.113967 -0.279457 GPRESSAVG: 1389000 -0.0881479 -0.210864 -0.226059 -0.210864 -6.01162 0.113967 -0.226059 0.113967 -0.279457 ENERGY: 1389000 2521.2934 708.2646 0.0000 0.0000 -58041.2436 -34396.5920 0.0000 0.0000 1619.4735 -87588.8041 297.5378 -87579.3441 -87582.6587 310.4390 -2.2724 -2.2724 55000000.0000 -2.1264 -2.1264 PRESSURE: 1390000 0.848653 0.533887 1.00564 0.533887 -6.10085 -0.0691968 1.00564 -0.0691968 0.683817 GPRESSURE: 1390000 0.848653 0.533887 1.00564 0.533887 -6.10085 -0.0691968 1.00564 -0.0691968 0.683817 PRESSAVG: 1390000 0.891998 -0.161187 0.255216 -0.161187 -5.60708 -0.16409 0.255216 -0.16409 0.0105412 GPRESSAVG: 1390000 0.891998 -0.161187 0.255216 -0.161187 -5.60708 -0.16409 0.255216 -0.16409 0.0105412 TIMING: 1390000 CPU: 16575.7, 0.012175/step Wall: 16753.8, 0.0123081/step, 166.197 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 2508.9970 671.4360 0.0000 0.0000 -57996.8467 -34297.6490 0.0000 0.0000 1712.5966 -87401.4661 314.6469 -87385.0324 -87423.6645 309.8810 -1.5228 -1.5228 55000000.0000 -1.5682 -1.5682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1390000 WRITING COORDINATES TO DCD FILE AT STEP 1390000 WRITING COORDINATES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1391000 0.323235 -0.890248 0.614679 -0.890248 -4.94459 -0.26593 0.614679 -0.26593 -0.144596 GPRESSURE: 1391000 0.323235 -0.890248 0.614679 -0.890248 -4.94459 -0.26593 0.614679 -0.26593 -0.144596 PRESSAVG: 1391000 0.294978 -0.0456589 0.308885 -0.0456589 -5.81869 -0.0276484 0.308885 -0.0276484 -0.362897 GPRESSAVG: 1391000 0.294978 -0.0456589 0.308885 -0.0456589 -5.81869 -0.0276484 0.308885 -0.0276484 -0.362897 ENERGY: 1391000 2579.5343 706.1894 0.0000 0.0000 -58073.3276 -34370.3540 0.0000 0.0000 1698.4122 -87459.5457 312.0409 -87452.3123 -87451.7992 310.7778 -1.5887 -1.5887 55000000.0000 -1.9622 -1.9622 PRESSURE: 1392000 -0.32656 0.23625 -0.293867 0.23625 -6.56078 0.0835278 -0.293867 0.0835278 0.598443 GPRESSURE: 1392000 -0.32656 0.23625 -0.293867 0.23625 -6.56078 0.0835278 -0.293867 0.0835278 0.598443 PRESSAVG: 1392000 0.323367 0.136135 0.116383 0.136135 -5.98953 -0.0903599 0.116383 -0.0903599 -0.00951982 GPRESSAVG: 1392000 0.323367 0.136135 0.116383 0.136135 -5.98953 -0.0903599 0.116383 -0.0903599 -0.00951982 ENERGY: 1392000 2466.9241 666.3527 0.0000 0.0000 -57951.5561 -34344.7289 0.0000 0.0000 1655.4621 -87507.5462 304.1498 -87497.7765 -87508.2799 308.9969 -2.0963 -2.0963 55000000.0000 -1.8919 -1.8919 PRESSURE: 1393000 -1.37419 -0.169231 -0.897666 -0.169231 -5.97445 0.347772 -0.897666 0.347772 -1.55373 GPRESSURE: 1393000 -1.37419 -0.169231 -0.897666 -0.169231 -5.97445 0.347772 -0.897666 0.347772 -1.55373 PRESSAVG: 1393000 -0.0996499 0.0617498 -0.253987 0.0617498 -6.26043 -0.0830686 -0.253987 -0.0830686 -0.223086 GPRESSAVG: 1393000 -0.0996499 0.0617498 -0.253987 0.0617498 -6.26043 -0.0830686 -0.253987 -0.0830686 -0.223086 ENERGY: 1393000 2488.5406 722.0271 0.0000 0.0000 -58003.3788 -34396.5143 0.0000 0.0000 1693.0918 -87496.2335 311.0634 -87494.4155 -87472.3672 310.0899 -2.9675 -2.9675 55000000.0000 -2.1944 -2.1944 PRESSURE: 1394000 0.265845 0.596293 0.292381 0.596293 -6.54648 0.370387 0.292381 0.370387 -0.462498 GPRESSURE: 1394000 0.265845 0.596293 0.292381 0.596293 -6.54648 0.370387 0.292381 0.370387 -0.462498 PRESSAVG: 1394000 -0.819478 0.144446 0.118109 0.144446 -6.15696 -0.067315 0.118109 -0.067315 -0.333614 GPRESSAVG: 1394000 -0.819478 0.144446 0.118109 0.144446 -6.15696 -0.067315 0.118109 -0.067315 -0.333614 ENERGY: 1394000 2462.9815 665.9294 0.0000 0.0000 -57925.9753 -34404.3006 0.0000 0.0000 1617.9123 -87583.4527 297.2510 -87576.1060 -87573.7984 310.6480 -2.2477 -2.2477 55000000.0000 -2.4367 -2.4367 PRESSURE: 1395000 -1.7916 -0.277681 0.368421 -0.277681 -5.23049 -0.478893 0.368421 -0.478893 0.262699 GPRESSURE: 1395000 -1.7916 -0.277681 0.368421 -0.277681 -5.23049 -0.478893 0.368421 -0.478893 0.262699 PRESSAVG: 1395000 0.0222243 0.148142 -0.0309249 0.148142 -5.83564 -0.207388 -0.0309249 -0.207388 0.074942 GPRESSAVG: 1395000 0.0222243 0.148142 -0.0309249 0.148142 -5.83564 -0.207388 -0.0309249 -0.207388 0.074942 ENERGY: 1395000 2485.7231 677.2637 0.0000 0.0000 -58097.1607 -34296.2097 0.0000 0.0000 1700.0765 -87530.3071 312.3466 -87530.2071 -87501.8806 310.5533 -2.2531 -2.2531 55000000.0000 -1.9128 -1.9128 PRESSURE: 1396000 0.655004 0.820169 -0.0113617 0.820169 -6.95567 0.151631 -0.0113617 0.151631 0.0124502 GPRESSURE: 1396000 0.655004 0.820169 -0.0113617 0.820169 -6.95567 0.151631 -0.0113617 0.151631 0.0124502 PRESSAVG: 1396000 -0.488169 0.148818 0.252335 0.148818 -5.72981 -0.275409 0.252335 -0.275409 -0.416352 GPRESSAVG: 1396000 -0.488169 0.148818 0.252335 0.148818 -5.72981 -0.275409 0.252335 -0.275409 -0.416352 ENERGY: 1396000 2483.9220 704.9660 0.0000 0.0000 -58049.2434 -34308.1843 0.0000 0.0000 1715.1631 -87453.3766 315.1184 -87445.1514 -87449.3723 309.7081 -2.0961 -2.0961 55000000.0000 -2.2114 -2.2114 PRESSURE: 1397000 1.00274 0.949184 -0.703706 0.949184 -5.05124 0.438872 -0.703706 0.438872 -0.665815 GPRESSURE: 1397000 1.00274 0.949184 -0.703706 0.949184 -5.05124 0.438872 -0.703706 0.438872 -0.665815 PRESSAVG: 1397000 0.10573 0.166249 -0.031773 0.166249 -5.4503 -0.0299265 -0.031773 -0.0299265 0.0812773 GPRESSAVG: 1397000 0.10573 0.166249 -0.031773 0.166249 -5.4503 -0.0299265 -0.031773 -0.0299265 0.0812773 ENERGY: 1397000 2480.4851 694.5301 0.0000 0.0000 -58023.1913 -34387.3746 0.0000 0.0000 1714.0238 -87521.5269 314.9091 -87518.0594 -87502.5288 311.3991 -1.5714 -1.5714 55000000.0000 -1.7544 -1.7544 PRESSURE: 1398000 0.815727 0.428052 -0.171057 0.428052 -5.573 -1.14794 -0.171057 -1.14794 0.134465 GPRESSURE: 1398000 0.815727 0.428052 -0.171057 0.428052 -5.573 -1.14794 -0.171057 -1.14794 0.134465 PRESSAVG: 1398000 0.0955391 0.211865 0.13995 0.211865 -5.64243 -0.0499299 0.13995 -0.0499299 -0.237209 GPRESSAVG: 1398000 0.0955391 0.211865 0.13995 0.211865 -5.64243 -0.0499299 0.13995 -0.0499299 -0.237209 ENERGY: 1398000 2496.4160 678.2795 0.0000 0.0000 -57976.3017 -34376.0975 0.0000 0.0000 1632.2938 -87545.4099 299.8932 -87539.7023 -87532.5932 310.0294 -1.5409 -1.5409 55000000.0000 -1.9280 -1.9280 PRESSURE: 1399000 1.2638 0.565791 -0.261939 0.565791 -4.75459 -0.203959 -0.261939 -0.203959 0.570336 GPRESSURE: 1399000 1.2638 0.565791 -0.261939 0.565791 -4.75459 -0.203959 -0.261939 -0.203959 0.570336 PRESSAVG: 1399000 0.563947 0.428335 0.161054 0.428335 -5.29687 -0.254998 0.161054 -0.254998 -0.0617431 GPRESSAVG: 1399000 0.563947 0.428335 0.161054 0.428335 -5.29687 -0.254998 0.161054 -0.254998 -0.0617431 ENERGY: 1399000 2515.3853 692.7807 0.0000 0.0000 -57996.0999 -34352.8239 0.0000 0.0000 1689.5997 -87451.1580 310.4218 -87433.2048 -87473.0474 309.6105 -0.9735 -0.9735 55000000.0000 -1.5982 -1.5982 PRESSURE: 1400000 -0.314765 0.840786 0.518367 0.840786 -5.50244 -0.351663 0.518367 -0.351663 0.522278 GPRESSURE: 1400000 -0.314765 0.840786 0.518367 0.840786 -5.50244 -0.351663 0.518367 -0.351663 0.522278 PRESSAVG: 1400000 -0.0541172 0.480752 0.0978499 0.480752 -5.81215 -0.125396 0.0978499 -0.125396 -0.150181 GPRESSAVG: 1400000 -0.0541172 0.480752 0.0978499 0.480752 -5.81215 -0.125396 0.0978499 -0.125396 -0.150181 TIMING: 1400000 CPU: 16697.1, 0.0121387/step Wall: 16876.2, 0.0122404/step, 165.249 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 2482.5866 669.4438 0.0000 0.0000 -58031.8785 -34318.5998 0.0000 0.0000 1697.4811 -87500.9668 311.8698 -87500.7219 -87473.6510 309.7345 -1.7650 -1.7650 55000000.0000 -2.0055 -2.0055 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400000 WRITING COORDINATES TO DCD FILE AT STEP 1400000 WRITING COORDINATES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1401000 1.11034 -0.599953 0.0840235 -0.599953 -6.25231 0.544583 0.0840235 0.544583 -0.880518 GPRESSURE: 1401000 1.11034 -0.599953 0.0840235 -0.599953 -6.25231 0.544583 0.0840235 0.544583 -0.880518 PRESSAVG: 1401000 0.0344231 0.1589 0.394926 0.1589 -6.22893 0.148878 0.394926 0.148878 -0.441508 GPRESSAVG: 1401000 0.0344231 0.1589 0.394926 0.1589 -6.22893 0.148878 0.394926 0.148878 -0.441508 ENERGY: 1401000 2471.3416 683.7285 0.0000 0.0000 -58030.2052 -34257.4516 0.0000 0.0000 1706.8507 -87425.7359 313.5912 -87413.0778 -87434.7487 309.4060 -2.0075 -2.0075 55000000.0000 -2.2120 -2.2120 PRESSURE: 1402000 -0.25025 0.607834 -0.375558 0.607834 -5.6562 -0.904705 -0.375558 -0.904705 -1.55393 GPRESSURE: 1402000 -0.25025 0.607834 -0.375558 0.607834 -5.6562 -0.904705 -0.375558 -0.904705 -1.55393 PRESSAVG: 1402000 0.424741 0.677764 0.351026 0.677764 -5.78933 -0.195623 0.351026 -0.195623 -0.0628507 GPRESSAVG: 1402000 0.424741 0.677764 0.351026 0.677764 -5.78933 -0.195623 0.351026 -0.195623 -0.0628507 ENERGY: 1402000 2482.9801 662.1420 0.0000 0.0000 -57966.2757 -34339.2340 0.0000 0.0000 1634.9605 -87525.4271 300.3832 -87513.1276 -87531.9761 309.8898 -2.4868 -2.4868 55000000.0000 -1.8091 -1.8091 PRESSURE: 1403000 0.436172 0.913618 1.26203 0.913618 -7.39635 -0.287991 1.26203 -0.287991 -1.24888 GPRESSURE: 1403000 0.436172 0.913618 1.26203 0.913618 -7.39635 -0.287991 1.26203 -0.287991 -1.24888 PRESSAVG: 1403000 -0.0969312 0.741769 -0.186001 0.741769 -6.37875 -0.120683 -0.186001 -0.120683 -0.608915 GPRESSAVG: 1403000 -0.0969312 0.741769 -0.186001 0.741769 -6.37875 -0.120683 -0.186001 -0.120683 -0.608915 ENERGY: 1403000 2544.0511 679.2677 0.0000 0.0000 -57989.9844 -34376.0188 0.0000 0.0000 1717.7381 -87424.9463 315.5915 -87427.7871 -87389.7908 309.5630 -2.7364 -2.7364 55000000.0000 -2.3615 -2.3615 PRESSURE: 1404000 0.779327 0.673837 0.228609 0.673837 -6.61819 -0.213702 0.228609 -0.213702 0.598573 GPRESSURE: 1404000 0.779327 0.673837 0.228609 0.673837 -6.61819 -0.213702 0.228609 -0.213702 0.598573 PRESSAVG: 1404000 0.119209 0.760188 0.117176 0.760188 -6.2083 0.00122063 0.117176 0.00122063 -0.27727 GPRESSAVG: 1404000 0.119209 0.760188 0.117176 0.760188 -6.2083 0.00122063 0.117176 0.00122063 -0.27727 ENERGY: 1404000 2477.0811 674.7701 0.0000 0.0000 -58039.3045 -34307.8450 0.0000 0.0000 1686.1815 -87509.1169 309.7938 -87498.3684 -87511.0421 310.3152 -1.7468 -1.7468 55000000.0000 -2.1221 -2.1221 PRESSURE: 1405000 -1.42986 1.05051 0.43018 1.05051 -6.04045 0.776365 0.43018 0.776365 -0.85789 GPRESSURE: 1405000 -1.42986 1.05051 0.43018 1.05051 -6.04045 0.776365 0.43018 0.776365 -0.85789 PRESSAVG: 1405000 -0.0510917 0.47426 -0.420858 0.47426 -5.91897 0.206625 -0.420858 0.206625 -0.240934 GPRESSAVG: 1405000 -0.0510917 0.47426 -0.420858 0.47426 -5.91897 0.206625 -0.420858 0.206625 -0.240934 ENERGY: 1405000 2452.5014 679.8117 0.0000 0.0000 -57944.5102 -34416.0639 0.0000 0.0000 1689.1212 -87539.1399 310.3339 -87528.9929 -87539.6240 309.0672 -2.7761 -2.7761 55000000.0000 -2.0703 -2.0703 PRESSURE: 1406000 -1.07367 -0.602418 0.39191 -0.602418 -5.68376 -0.227959 0.39191 -0.227959 -1.04307 GPRESSURE: 1406000 -1.07367 -0.602418 0.39191 -0.602418 -5.68376 -0.227959 0.39191 -0.227959 -1.04307 PRESSAVG: 1406000 -0.424137 0.398585 0.0816256 0.398585 -6.03349 0.219802 0.0816256 0.219802 -0.210176 GPRESSAVG: 1406000 -0.424137 0.398585 0.0816256 0.398585 -6.03349 0.219802 0.0816256 0.219802 -0.210176 ENERGY: 1406000 2544.3255 687.7657 0.0000 0.0000 -57972.9429 -34495.7225 0.0000 0.0000 1644.0627 -87592.5115 302.0555 -87585.9860 -87580.9317 310.1821 -2.6002 -2.6002 55000000.0000 -2.2226 -2.2226 PRESSURE: 1407000 0.335572 -1.04111 -1.1712 -1.04111 -4.39783 0.184758 -1.1712 0.184758 0.846785 GPRESSURE: 1407000 0.335572 -1.04111 -1.1712 -1.04111 -4.39783 0.184758 -1.1712 0.184758 0.846785 PRESSAVG: 1407000 -0.00368126 -0.0110142 -0.274367 -0.0110142 -5.76917 0.0384549 -0.274367 0.0384549 -0.503422 GPRESSAVG: 1407000 -0.00368126 -0.0110142 -0.274367 -0.0110142 -5.76917 0.0384549 -0.274367 0.0384549 -0.503422 ENERGY: 1407000 2410.9312 681.0784 0.0000 0.0000 -58121.7002 -34204.5811 0.0000 0.0000 1684.3752 -87549.8965 309.4619 -87545.8961 -87531.5929 309.5922 -1.0718 -1.0718 55000000.0000 -2.0921 -2.0921 PRESSURE: 1408000 -1.78601 -0.280588 0.133466 -0.280588 -6.37442 -0.75777 0.133466 -0.75777 -0.337117 GPRESSURE: 1408000 -1.78601 -0.280588 0.133466 -0.280588 -6.37442 -0.75777 0.133466 -0.75777 -0.337117 PRESSAVG: 1408000 -0.449862 0.25848 -0.564635 0.25848 -5.62725 0.0738459 -0.564635 0.0738459 -0.0811501 GPRESSAVG: 1408000 -0.449862 0.25848 -0.564635 0.25848 -5.62725 0.0738459 -0.564635 0.0738459 -0.0811501 ENERGY: 1408000 2469.4831 647.2447 0.0000 0.0000 -57993.1603 -34244.8283 0.0000 0.0000 1740.3857 -87380.8751 319.7524 -87378.2013 -87362.8746 309.5596 -2.8325 -2.8325 55000000.0000 -2.0528 -2.0528 PRESSURE: 1409000 0.632502 -0.0932138 -0.218631 -0.0932138 -6.44172 -0.270104 -0.218631 -0.270104 -0.619016 GPRESSURE: 1409000 0.632502 -0.0932138 -0.218631 -0.0932138 -6.44172 -0.270104 -0.218631 -0.270104 -0.619016 PRESSAVG: 1409000 -0.246024 0.100135 -0.136178 0.100135 -5.96403 -0.244484 -0.136178 -0.244484 -0.351776 GPRESSAVG: 1409000 -0.246024 0.100135 -0.136178 0.100135 -5.96403 -0.244484 -0.136178 -0.244484 -0.351776 ENERGY: 1409000 2428.2911 684.4230 0.0000 0.0000 -58053.9317 -34267.1956 0.0000 0.0000 1692.6787 -87515.7345 310.9875 -87513.0577 -87492.2203 310.9225 -2.1427 -2.1427 55000000.0000 -2.1873 -2.1873 PRESSURE: 1410000 -0.426575 0.638547 0.539717 0.638547 -6.34602 0.824422 0.539717 0.824422 1.36663 GPRESSURE: 1410000 -0.426575 0.638547 0.539717 0.638547 -6.34602 0.824422 0.539717 0.824422 1.36663 PRESSAVG: 1410000 -0.0117826 0.0554756 -0.155818 0.0554756 -5.57489 0.0579031 -0.155818 0.0579031 -0.242598 GPRESSAVG: 1410000 -0.0117826 0.0554756 -0.155818 0.0554756 -5.57489 0.0579031 -0.155818 0.0579031 -0.242598 TIMING: 1410000 CPU: 16819.3, 0.0122167/step Wall: 16999.6, 0.0123433/step, 166.604 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1410000 2476.0973 707.7440 0.0000 0.0000 -58050.7033 -34333.5058 0.0000 0.0000 1648.6729 -87551.6948 302.9025 -87544.5958 -87542.8881 310.5697 -1.8020 -1.8020 55000000.0000 -1.9431 -1.9431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 WRITING COORDINATES TO DCD FILE AT STEP 1410000 WRITING COORDINATES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1411000 -1.4633 -0.413727 -1.23758 -0.413727 -5.53574 -1.31297 -1.23758 -1.31297 -0.155775 GPRESSURE: 1411000 -1.4633 -0.413727 -1.23758 -0.413727 -5.53574 -1.31297 -1.23758 -1.31297 -0.155775 PRESSAVG: 1411000 -0.011372 -0.0322702 -0.144654 -0.0322702 -5.40069 0.146814 -0.144654 0.146814 -0.232076 GPRESSAVG: 1411000 -0.011372 -0.0322702 -0.144654 -0.0322702 -5.40069 0.146814 -0.144654 0.146814 -0.232076 ENERGY: 1411000 2479.9928 730.8516 0.0000 0.0000 -58118.3500 -34272.0686 0.0000 0.0000 1659.0319 -87520.5423 304.8057 -87509.3900 -87523.3848 310.1459 -2.3849 -2.3849 55000000.0000 -1.8814 -1.8814 PRESSURE: 1412000 -0.708461 0.0539802 1.05648 0.0539802 -6.22626 -0.296853 1.05648 -0.296853 -0.574575 GPRESSURE: 1412000 -0.708461 0.0539802 1.05648 0.0539802 -6.22626 -0.296853 1.05648 -0.296853 -0.574575 PRESSAVG: 1412000 -0.65596 -0.053443 0.0467197 -0.053443 -5.78757 -0.0427088 0.0467197 -0.0427088 0.208213 GPRESSAVG: 1412000 -0.65596 -0.053443 0.0467197 -0.053443 -5.78757 -0.0427088 0.0467197 -0.0427088 0.208213 ENERGY: 1412000 2546.5307 697.3639 0.0000 0.0000 -58077.7801 -34332.5526 0.0000 0.0000 1667.2775 -87499.1606 306.3206 -87488.5843 -87500.8509 310.8037 -2.5031 -2.5031 55000000.0000 -2.0784 -2.0784 PRESSURE: 1413000 0.068755 0.178605 0.0415382 0.178605 -5.56373 -0.749964 0.0415382 -0.749964 0.171835 GPRESSURE: 1413000 0.068755 0.178605 0.0415382 0.178605 -5.56373 -0.749964 0.0415382 -0.749964 0.171835 PRESSAVG: 1413000 0.764471 0.0286677 0.0469315 0.0286677 -5.68427 0.0998857 0.0469315 0.0998857 -0.0481574 GPRESSAVG: 1413000 0.764471 0.0286677 0.0469315 0.0286677 -5.68427 0.0998857 0.0469315 0.0998857 -0.0481574 ENERGY: 1413000 2482.8130 693.0614 0.0000 0.0000 -57990.2762 -34318.2160 0.0000 0.0000 1668.5063 -87464.1115 306.5464 -87453.8024 -87463.1808 310.6782 -1.7744 -1.7744 55000000.0000 -1.6560 -1.6560 PRESSURE: 1414000 1.09914 0.20094 0.0190852 0.20094 -4.62779 0.129682 0.0190852 0.129682 0.708944 GPRESSURE: 1414000 1.09914 0.20094 0.0190852 0.20094 -4.62779 0.129682 0.0190852 0.129682 0.708944 PRESSAVG: 1414000 0.163846 0.37256 0.0775328 0.37256 -5.67479 0.102891 0.0775328 0.102891 0.099321 GPRESSAVG: 1414000 0.163846 0.37256 0.0775328 0.37256 -5.67479 0.102891 0.0775328 0.102891 0.099321 ENERGY: 1414000 2500.9729 677.3906 0.0000 0.0000 -58065.8265 -34277.8108 0.0000 0.0000 1685.3771 -87479.8967 309.6460 -87472.5874 -87472.5058 309.8688 -0.9399 -0.9399 55000000.0000 -1.8039 -1.8039 PRESSURE: 1415000 1.53567 -0.422258 -0.0660841 -0.422258 -5.47293 -0.215628 -0.0660841 -0.215628 0.328121 GPRESSURE: 1415000 1.53567 -0.422258 -0.0660841 -0.422258 -5.47293 -0.215628 -0.0660841 -0.215628 0.328121 PRESSAVG: 1415000 0.110154 0.0932143 -0.126179 0.0932143 -5.48275 0.234676 -0.126179 0.234676 0.0555452 GPRESSAVG: 1415000 0.110154 0.0932143 -0.126179 0.0932143 -5.48275 0.234676 -0.126179 0.234676 0.0555452 ENERGY: 1415000 2503.9110 697.3745 0.0000 0.0000 -58021.1394 -34422.4540 0.0000 0.0000 1683.3356 -87558.9723 309.2709 -87549.5136 -87557.4118 309.5290 -1.2030 -1.2030 55000000.0000 -1.7723 -1.7723 PRESSURE: 1416000 -0.416328 0.336724 -0.12131 0.336724 -5.38929 0.160064 -0.12131 0.160064 0.49954 GPRESSURE: 1416000 -0.416328 0.336724 -0.12131 0.336724 -5.38929 0.160064 -0.12131 0.160064 0.49954 PRESSAVG: 1416000 0.260738 0.0708402 -0.215172 0.0708402 -5.44044 0.156211 -0.215172 0.156211 0.302283 GPRESSAVG: 1416000 0.260738 0.0708402 -0.215172 0.0708402 -5.44044 0.156211 -0.215172 0.156211 0.302283 ENERGY: 1416000 2477.7904 665.1500 0.0000 0.0000 -58024.0027 -34319.3906 0.0000 0.0000 1747.4626 -87452.9904 321.0526 -87449.2762 -87437.6724 310.3293 -1.7687 -1.7687 55000000.0000 -1.6258 -1.6258 PRESSURE: 1417000 0.790218 0.174127 -0.180188 0.174127 -5.55973 -0.0682983 -0.180188 -0.0682983 0.644882 GPRESSURE: 1417000 0.790218 0.174127 -0.180188 0.174127 -5.55973 -0.0682983 -0.180188 -0.0682983 0.644882 PRESSAVG: 1417000 0.324661 0.0724987 -0.21468 0.0724987 -5.18917 0.108224 -0.21468 0.108224 -0.0151133 GPRESSAVG: 1417000 0.324661 0.0724987 -0.21468 0.0724987 -5.18917 0.108224 -0.21468 0.108224 -0.0151133 ENERGY: 1417000 2492.6456 673.1928 0.0000 0.0000 -58066.1117 -34295.5771 0.0000 0.0000 1626.1649 -87569.6855 298.7672 -87557.8382 -87573.3966 309.7213 -1.3749 -1.3749 55000000.0000 -1.6265 -1.6265 PRESSURE: 1418000 0.734536 0.64017 1.29157 0.64017 -3.32859 0.428506 1.29157 0.428506 2.02969 GPRESSURE: 1418000 0.734536 0.64017 1.29157 0.64017 -3.32859 0.428506 1.29157 0.428506 2.02969 PRESSAVG: 1418000 0.440772 -0.0806145 0.100178 -0.0806145 -5.59112 -0.13701 0.100178 -0.13701 0.0118354 GPRESSAVG: 1418000 0.440772 -0.0806145 0.100178 -0.0806145 -5.59112 -0.13701 0.100178 -0.13701 0.0118354 ENERGY: 1418000 2412.1517 655.4379 0.0000 0.0000 -58005.3465 -34273.0159 0.0000 0.0000 1719.6411 -87491.1318 315.9411 -87478.8736 -87497.6918 309.9123 -0.1881 -0.1881 55000000.0000 -1.7128 -1.7128 PRESSURE: 1419000 -0.39173 0.281427 -0.441591 0.281427 -4.7715 0.0995698 -0.441591 0.0995698 -0.577088 GPRESSURE: 1419000 -0.39173 0.281427 -0.441591 0.281427 -4.7715 0.0995698 -0.441591 0.0995698 -0.577088 PRESSAVG: 1419000 0.0382828 0.00710587 0.405448 0.00710587 -5.87586 -0.239283 0.405448 -0.239283 -0.168402 GPRESSAVG: 1419000 0.0382828 0.00710587 0.405448 0.00710587 -5.87586 -0.239283 0.405448 -0.239283 -0.168402 ENERGY: 1419000 2416.5845 690.4286 0.0000 0.0000 -58051.9273 -34254.3833 0.0000 0.0000 1709.1295 -87490.1679 314.0099 -87483.9076 -87479.6954 309.8125 -1.9134 -1.9134 55000000.0000 -2.0020 -2.0020 PRESSURE: 1420000 -0.447492 0.0769114 0.368893 0.0769114 -5.53883 0.208906 0.368893 0.208906 -0.541745 GPRESSURE: 1420000 -0.447492 0.0769114 0.368893 0.0769114 -5.53883 0.208906 0.368893 0.208906 -0.541745 PRESSAVG: 1420000 0.45403 0.169062 0.262063 0.169062 -5.6717 -0.235715 0.262063 -0.235715 0.0305207 GPRESSAVG: 1420000 0.45403 0.169062 0.262063 0.169062 -5.6717 -0.235715 0.262063 -0.235715 0.0305207 TIMING: 1420000 CPU: 16941.3, 0.0122029/step Wall: 17122.6, 0.0122974/step, 165.95 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1420000 2453.8994 693.8433 0.0000 0.0000 -58042.0857 -34299.9574 0.0000 0.0000 1669.3613 -87524.9390 306.7035 -87515.8989 -87521.3534 310.0774 -2.1760 -2.1760 55000000.0000 -1.7290 -1.7290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1420000 WRITING COORDINATES TO DCD FILE AT STEP 1420000 WRITING COORDINATES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1421000 0.0406285 -0.125507 0.839437 -0.125507 -7.2495 0.0182918 0.839437 0.0182918 0.632138 GPRESSURE: 1421000 0.0406285 -0.125507 0.839437 -0.125507 -7.2495 0.0182918 0.839437 0.0182918 0.632138 PRESSAVG: 1421000 0.426602 -0.00767656 0.0664544 -0.00767656 -5.5182 -0.0321306 0.0664544 -0.0321306 0.0834956 GPRESSAVG: 1421000 0.426602 -0.00767656 0.0664544 -0.00767656 -5.5182 -0.0321306 0.0664544 -0.0321306 0.0834956 ENERGY: 1421000 2430.4295 684.2416 0.0000 0.0000 -57896.5415 -34400.3979 0.0000 0.0000 1674.3271 -87507.9413 307.6158 -87499.9485 -87503.0059 309.5852 -2.1922 -2.1922 55000000.0000 -1.6694 -1.6694 PRESSURE: 1422000 0.542124 0.362456 -0.971002 0.362456 -6.06358 -0.35652 -0.971002 -0.35652 0.997774 GPRESSURE: 1422000 0.542124 0.362456 -0.971002 0.362456 -6.06358 -0.35652 -0.971002 -0.35652 0.997774 PRESSAVG: 1422000 0.140048 0.295671 -0.3091 0.295671 -5.55716 -0.0257116 -0.3091 -0.0257116 0.0254271 GPRESSAVG: 1422000 0.140048 0.295671 -0.3091 0.295671 -5.55716 -0.0257116 -0.3091 -0.0257116 0.0254271 ENERGY: 1422000 2488.7316 678.7225 0.0000 0.0000 -58016.0562 -34375.3179 0.0000 0.0000 1725.3980 -87498.5221 316.9988 -87497.3047 -87473.3406 310.3560 -1.5079 -1.5079 55000000.0000 -1.7972 -1.7972 PRESSURE: 1423000 0.431911 0.126516 0.355142 0.126516 -5.80475 0.384144 0.355142 0.384144 0.482593 GPRESSURE: 1423000 0.431911 0.126516 0.355142 0.126516 -5.80475 0.384144 0.355142 0.384144 0.482593 PRESSAVG: 1423000 0.626534 0.200378 0.0306764 0.200378 -5.21057 -0.103365 0.0306764 -0.103365 0.111172 GPRESSAVG: 1423000 0.626534 0.200378 0.0306764 0.200378 -5.21057 -0.103365 0.0306764 -0.103365 0.111172 ENERGY: 1423000 2519.7135 706.9701 0.0000 0.0000 -58125.9622 -34293.3124 0.0000 0.0000 1674.9839 -87517.6071 307.7365 -87511.0940 -87505.1208 310.0208 -1.6301 -1.6301 55000000.0000 -1.4910 -1.4910 PRESSURE: 1424000 1.40402 0.730925 -0.23937 0.730925 -5.66273 0.554899 -0.23937 0.554899 -0.00727011 GPRESSURE: 1424000 1.40402 0.730925 -0.23937 0.730925 -5.66273 0.554899 -0.23937 0.554899 -0.00727011 PRESSAVG: 1424000 0.51733 -0.035429 0.193306 -0.035429 -5.29184 -0.0517127 0.193306 -0.0517127 0.137408 GPRESSAVG: 1424000 0.51733 -0.035429 0.193306 -0.035429 -5.29184 -0.0517127 0.193306 -0.0517127 0.137408 ENERGY: 1424000 2453.7022 696.9029 0.0000 0.0000 -57995.8563 -34352.4768 0.0000 0.0000 1723.6624 -87474.0655 316.6800 -87473.2522 -87448.2116 310.8880 -1.4220 -1.4220 55000000.0000 -1.5457 -1.5457 PRESSURE: 1425000 -0.717099 -0.366011 -0.517138 -0.366011 -5.73342 -0.258033 -0.517138 -0.258033 -0.153942 GPRESSURE: 1425000 -0.717099 -0.366011 -0.517138 -0.366011 -5.73342 -0.258033 -0.517138 -0.258033 -0.153942 PRESSAVG: 1425000 0.138742 -0.335528 0.250053 -0.335528 -5.0619 -0.195178 0.250053 -0.195178 0.402065 GPRESSAVG: 1425000 0.138742 -0.335528 0.250053 -0.335528 -5.0619 -0.195178 0.250053 -0.195178 0.402065 ENERGY: 1425000 2483.4991 723.3603 0.0000 0.0000 -58079.2329 -34318.0294 0.0000 0.0000 1683.4041 -87506.9989 309.2835 -87499.9354 -87499.6193 310.1192 -2.2015 -2.2015 55000000.0000 -1.5070 -1.5070 PRESSURE: 1426000 -0.274216 -0.0531552 0.218177 -0.0531552 -4.47772 -0.166858 0.218177 -0.166858 -0.231016 GPRESSURE: 1426000 -0.274216 -0.0531552 0.218177 -0.0531552 -4.47772 -0.166858 0.218177 -0.166858 -0.231016 PRESSAVG: 1426000 0.843111 -0.105264 -0.473524 -0.105264 -4.80031 -0.0500354 -0.473524 -0.0500354 0.125912 GPRESSAVG: 1426000 0.843111 -0.105264 -0.473524 -0.105264 -4.80031 -0.0500354 -0.473524 -0.0500354 0.125912 ENERGY: 1426000 2448.3675 678.6033 0.0000 0.0000 -58051.9584 -34294.3950 0.0000 0.0000 1668.7262 -87550.6563 306.5868 -87541.7395 -87547.0769 309.6347 -1.6610 -1.6610 55000000.0000 -1.2771 -1.2771 PRESSURE: 1427000 0.644817 -1.31575 -0.456053 -1.31575 -6.17525 -0.747614 -0.456053 -0.747614 -0.106043 GPRESSURE: 1427000 0.644817 -1.31575 -0.456053 -1.31575 -6.17525 -0.747614 -0.456053 -0.747614 -0.106043 PRESSAVG: 1427000 0.677888 -0.213196 0.0566349 -0.213196 -4.9318 0.204528 0.0566349 0.204528 0.307591 GPRESSAVG: 1427000 0.677888 -0.213196 0.0566349 -0.213196 -4.9318 0.204528 0.0566349 0.204528 0.307591 ENERGY: 1427000 2433.2554 665.2781 0.0000 0.0000 -57979.4517 -34339.8544 0.0000 0.0000 1641.9921 -87578.7805 301.6751 -87580.0836 -87544.4825 310.1380 -1.8788 -1.8788 55000000.0000 -1.3154 -1.3154 PRESSURE: 1428000 -0.141838 -1.27116 -0.348608 -1.27116 -4.55847 -0.326837 -0.348608 -0.326837 1.06786 GPRESSURE: 1428000 -0.141838 -1.27116 -0.348608 -1.27116 -4.55847 -0.326837 -0.348608 -0.326837 1.06786 PRESSAVG: 1428000 0.0520968 -0.291731 0.0544002 -0.291731 -4.74212 -0.216543 0.0544002 -0.216543 0.438796 GPRESSAVG: 1428000 0.0520968 -0.291731 0.0544002 -0.291731 -4.74212 -0.216543 0.0544002 -0.216543 0.438796 ENERGY: 1428000 2474.0189 697.0072 0.0000 0.0000 -58050.7290 -34363.7299 0.0000 0.0000 1701.9340 -87541.4988 312.6879 -87541.2591 -87513.0800 309.6983 -1.2108 -1.2108 55000000.0000 -1.4171 -1.4171 PRESSURE: 1429000 0.295793 0.313653 -0.0523086 0.313653 -5.16485 -1.22734 -0.0523086 -1.22734 -0.104578 GPRESSURE: 1429000 0.295793 0.313653 -0.0523086 0.313653 -5.16485 -1.22734 -0.0523086 -1.22734 -0.104578 PRESSAVG: 1429000 0.538594 -0.325222 0.298182 -0.325222 -4.96516 -0.454101 0.298182 -0.454101 0.129771 GPRESSAVG: 1429000 0.538594 -0.325222 0.298182 -0.325222 -4.96516 -0.454101 0.298182 -0.454101 0.129771 ENERGY: 1429000 2436.7573 726.6355 0.0000 0.0000 -58065.1167 -34263.5101 0.0000 0.0000 1670.9473 -87494.2867 306.9949 -87492.0181 -87471.1944 310.3488 -1.6579 -1.6579 55000000.0000 -1.4323 -1.4323 PRESSURE: 1430000 -2.37754 0.353666 0.86119 0.353666 -7.31996 1.06678 0.86119 1.06678 -1.40582 GPRESSURE: 1430000 -2.37754 0.353666 0.86119 0.353666 -7.31996 1.06678 0.86119 1.06678 -1.40582 PRESSAVG: 1430000 -0.466061 -0.0489393 -0.160605 -0.0489393 -5.61114 -0.12881 -0.160605 -0.12881 -0.466883 GPRESSAVG: 1430000 -0.466061 -0.0489393 -0.160605 -0.0489393 -5.61114 -0.12881 -0.160605 -0.12881 -0.466883 TIMING: 1430000 CPU: 17063.3, 0.0121931/step Wall: 17245.8, 0.0123252/step, 166.29 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1430000 2450.9935 700.4874 0.0000 0.0000 -57996.4909 -34355.1932 0.0000 0.0000 1726.4552 -87473.7478 317.1931 -87469.2188 -87458.2683 309.8117 -3.7011 -3.7011 55000000.0000 -2.1814 -2.1814 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 WRITING COORDINATES TO DCD FILE AT STEP 1430000 WRITING COORDINATES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1431000 -0.849707 -0.442375 -0.324693 -0.442375 -6.41665 0.0530197 -0.324693 0.0530197 -1.16598 GPRESSURE: 1431000 -0.849707 -0.442375 -0.324693 -0.442375 -6.41665 0.0530197 -0.324693 0.0530197 -1.16598 PRESSAVG: 1431000 -0.681384 -0.192169 0.0249591 -0.192169 -5.4677 -0.624231 0.0249591 -0.624231 -0.324885 GPRESSAVG: 1431000 -0.681384 -0.192169 0.0249591 -0.192169 -5.4677 -0.624231 0.0249591 -0.624231 -0.324885 ENERGY: 1431000 2458.1666 679.3029 0.0000 0.0000 -58054.0297 -34312.4730 0.0000 0.0000 1710.0294 -87519.0038 314.1752 -87507.5964 -87521.8772 310.4047 -2.8108 -2.8108 55000000.0000 -2.1580 -2.1580 PRESSURE: 1432000 1.00172 -0.781585 -0.574857 -0.781585 -5.99994 0.615594 -0.574857 0.615594 0.146574 GPRESSURE: 1432000 1.00172 -0.781585 -0.574857 -0.781585 -5.99994 0.615594 -0.574857 0.615594 0.146574 PRESSAVG: 1432000 -0.00406768 -0.380752 -0.0280864 -0.380752 -6.02586 -0.067869 -0.0280864 -0.067869 -0.609878 GPRESSAVG: 1432000 -0.00406768 -0.380752 -0.0280864 -0.380752 -6.02586 -0.067869 -0.0280864 -0.067869 -0.609878 ENERGY: 1432000 2470.6583 664.6554 0.0000 0.0000 -58110.5172 -34254.4752 0.0000 0.0000 1638.5434 -87591.1353 301.0415 -87586.6433 -87572.8564 310.3941 -1.6172 -1.6172 55000000.0000 -2.2133 -2.2133 PRESSURE: 1433000 -1.72651 -0.259868 -0.179702 -0.259868 -4.78431 0.431838 -0.179702 0.431838 -0.0471335 GPRESSURE: 1433000 -1.72651 -0.259868 -0.179702 -0.259868 -4.78431 0.431838 -0.179702 0.431838 -0.0471335 PRESSAVG: 1433000 -0.531106 -0.0335231 -0.0582476 -0.0335231 -5.87046 0.245762 -0.0582476 0.245762 -0.406958 GPRESSAVG: 1433000 -0.531106 -0.0335231 -0.0582476 -0.0335231 -5.87046 0.245762 -0.0582476 0.245762 -0.406958 ENERGY: 1433000 2505.7610 709.0504 0.0000 0.0000 -58075.8550 -34331.2215 0.0000 0.0000 1717.5960 -87474.6690 315.5654 -87464.3369 -87477.4304 310.2380 -2.1860 -2.1860 55000000.0000 -2.2695 -2.2695 PRESSURE: 1434000 -0.875575 -0.117791 -0.349609 -0.117791 -6.29191 -0.0637518 -0.349609 -0.0637518 -1.02532 GPRESSURE: 1434000 -0.875575 -0.117791 -0.349609 -0.117791 -6.29191 -0.0637518 -0.349609 -0.0637518 -1.02532 PRESSAVG: 1434000 -0.377121 -0.171837 -0.183833 -0.171837 -5.71697 0.197033 -0.183833 0.197033 0.0533836 GPRESSAVG: 1434000 -0.377121 -0.171837 -0.183833 -0.171837 -5.71697 0.197033 -0.183833 0.197033 0.0533836 ENERGY: 1434000 2455.7480 666.2731 0.0000 0.0000 -57935.0241 -34381.1409 0.0000 0.0000 1704.7177 -87489.4262 313.1993 -87488.6623 -87463.5874 310.9489 -2.7309 -2.7309 55000000.0000 -2.0136 -2.0136 PRESSURE: 1435000 0.165976 0.34484 -0.742373 0.34484 -5.76541 -0.27428 -0.742373 -0.27428 -0.897886 GPRESSURE: 1435000 0.165976 0.34484 -0.742373 0.34484 -5.76541 -0.27428 -0.742373 -0.27428 -0.897886 PRESSAVG: 1435000 0.173058 -0.0881484 -0.0811813 -0.0881484 -5.37649 -0.0663152 -0.0811813 -0.0663152 0.333256 GPRESSAVG: 1435000 0.173058 -0.0881484 -0.0811813 -0.0881484 -5.37649 -0.0663152 -0.0811813 -0.0663152 0.333256 ENERGY: 1435000 2411.6401 697.4133 0.0000 0.0000 -57921.5933 -34352.7681 0.0000 0.0000 1704.3633 -87460.9448 313.1342 -87444.2448 -87482.6298 310.8349 -2.1658 -2.1658 55000000.0000 -1.6234 -1.6234 PRESSURE: 1436000 -0.565271 0.0484114 -0.131833 0.0484114 -5.51856 0.205442 -0.131833 0.205442 -1.03178 GPRESSURE: 1436000 -0.565271 0.0484114 -0.131833 0.0484114 -5.51856 0.205442 -0.131833 0.205442 -1.03178 PRESSAVG: 1436000 -0.304499 0.0252053 0.0199293 0.0252053 -5.92906 -0.19083 0.0199293 -0.19083 -0.187054 GPRESSAVG: 1436000 -0.304499 0.0252053 0.0199293 0.0252053 -5.92906 -0.19083 0.0199293 -0.19083 -0.187054 ENERGY: 1436000 2462.4533 727.8829 0.0000 0.0000 -58060.4707 -34313.3533 0.0000 0.0000 1692.2385 -87491.2492 310.9066 -87488.6469 -87470.0080 309.8657 -2.3719 -2.3719 55000000.0000 -2.1402 -2.1402 PRESSURE: 1437000 -0.591913 1.00596 0.551438 1.00596 -5.84601 0.38666 0.551438 0.38666 -0.0998685 GPRESSURE: 1437000 -0.591913 1.00596 0.551438 1.00596 -5.84601 0.38666 0.551438 0.38666 -0.0998685 PRESSAVG: 1437000 -0.681045 0.0805582 0.167299 0.0805582 -5.60178 0.306133 0.167299 0.306133 0.205798 GPRESSAVG: 1437000 -0.681045 0.0805582 0.167299 0.0805582 -5.60178 0.306133 0.167299 0.306133 0.205798 ENERGY: 1437000 2431.2578 689.0241 0.0000 0.0000 -57973.8068 -34312.5373 0.0000 0.0000 1703.8841 -87462.1781 313.0462 -87456.6164 -87452.5944 309.6540 -2.1793 -2.1793 55000000.0000 -2.0257 -2.0257 PRESSURE: 1438000 0.855466 -0.413319 -0.290645 -0.413319 -6.76107 -1.43019 -0.290645 -1.43019 0.299761 GPRESSURE: 1438000 0.855466 -0.413319 -0.290645 -0.413319 -6.76107 -1.43019 -0.290645 -1.43019 0.299761 PRESSAVG: 1438000 -0.271888 -0.00504891 -0.0225955 -0.00504891 -5.77871 0.239055 -0.0225955 0.239055 -0.082769 GPRESSAVG: 1438000 -0.271888 -0.00504891 -0.0225955 -0.00504891 -5.77871 0.239055 -0.0225955 0.239055 -0.082769 ENERGY: 1438000 2466.1562 689.1747 0.0000 0.0000 -58041.4931 -34343.5823 0.0000 0.0000 1714.7181 -87515.0263 315.0367 -87511.3097 -87496.2918 310.1325 -1.8686 -1.8686 55000000.0000 -2.0445 -2.0445 PRESSURE: 1439000 -1.97775 0.0337432 -0.357389 0.0337432 -6.97934 0.297208 -0.357389 0.297208 -0.945979 GPRESSURE: 1439000 -1.97775 0.0337432 -0.357389 0.0337432 -6.97934 0.297208 -0.357389 0.297208 -0.945979 PRESSAVG: 1439000 -0.55066 -0.185347 -0.0661578 -0.185347 -5.60295 0.235141 -0.0661578 0.235141 0.203661 GPRESSAVG: 1439000 -0.55066 -0.185347 -0.0661578 -0.185347 -5.60295 0.235141 -0.0661578 0.235141 0.203661 ENERGY: 1439000 2468.2364 675.8426 0.0000 0.0000 -58007.5435 -34368.3341 0.0000 0.0000 1675.7855 -87556.0131 307.8838 -87547.0747 -87549.2005 309.9997 -3.3010 -3.3010 55000000.0000 -1.9833 -1.9833 PRESSURE: 1440000 -0.0618711 0.576364 -0.186163 0.576364 -5.51515 0.432317 -0.186163 0.432317 0.277632 GPRESSURE: 1440000 -0.0618711 0.576364 -0.186163 0.576364 -5.51515 0.432317 -0.186163 0.432317 0.277632 PRESSAVG: 1440000 -0.740346 0.310074 0.0491502 0.310074 -5.6378 0.107465 0.0491502 0.107465 -0.162645 GPRESSAVG: 1440000 -0.740346 0.310074 0.0491502 0.310074 -5.6378 0.107465 0.0491502 0.107465 -0.162645 TIMING: 1440000 CPU: 17184.5, 0.0121263/step Wall: 17368, 0.0122222/step, 164.867 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1440000 2495.5631 698.8642 0.0000 0.0000 -57971.7372 -34372.5550 0.0000 0.0000 1629.4904 -87520.3745 299.3782 -87508.2454 -87526.9254 309.4477 -1.7665 -1.7665 55000000.0000 -2.1803 -2.1803 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 WRITING COORDINATES TO DCD FILE AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1441000 -0.16808 0.0768035 -0.843295 0.0768035 -5.4361 0.581255 -0.843295 0.581255 -0.0219765 GPRESSURE: 1441000 -0.16808 0.0768035 -0.843295 0.0768035 -5.4361 0.581255 -0.843295 0.581255 -0.0219765 PRESSAVG: 1441000 0.262793 0.0245561 0.0101152 0.0245561 -5.55956 0.235924 0.0101152 0.235924 -0.104854 GPRESSAVG: 1441000 0.262793 0.0245561 0.0101152 0.0245561 -5.55956 0.235924 0.0101152 0.235924 -0.104854 ENERGY: 1441000 2535.2478 691.3601 0.0000 0.0000 -58005.9867 -34399.2372 0.0000 0.0000 1719.2576 -87459.3584 315.8707 -87458.4469 -87433.3549 309.9464 -1.8754 -1.8754 55000000.0000 -1.8005 -1.8005 PRESSURE: 1442000 1.22455 -1.19926 0.23185 -1.19926 -4.17926 1.09684 0.23185 1.09684 0.373543 GPRESSURE: 1442000 1.22455 -1.19926 0.23185 -1.19926 -4.17926 1.09684 0.23185 1.09684 0.373543 PRESSAVG: 1442000 0.179148 0.0367012 -0.119361 0.0367012 -5.09698 -0.0513373 -0.119361 -0.0513373 0.0189743 GPRESSAVG: 1442000 0.179148 0.0367012 -0.119361 0.0367012 -5.09698 -0.0513373 -0.119361 -0.0513373 0.0189743 ENERGY: 1442000 2459.3172 717.5236 0.0000 0.0000 -58039.3897 -34340.4750 0.0000 0.0000 1671.3499 -87531.6740 307.0688 -87517.0339 -87545.6232 310.9062 -0.8604 -0.8604 55000000.0000 -1.6330 -1.6330 PRESSURE: 1443000 0.090316 -0.273466 0.48317 -0.273466 -3.64632 -0.236956 0.48317 -0.236956 -0.960357 GPRESSURE: 1443000 0.090316 -0.273466 0.48317 -0.273466 -3.64632 -0.236956 0.48317 -0.236956 -0.960357 PRESSAVG: 1443000 0.242562 -0.191588 -0.0545491 -0.191588 -5.39075 -0.080035 -0.0545491 -0.080035 -0.694126 GPRESSAVG: 1443000 0.242562 -0.191588 -0.0545491 -0.191588 -5.39075 -0.080035 -0.0545491 -0.080035 -0.694126 ENERGY: 1443000 2445.6805 670.4993 0.0000 0.0000 -58101.4142 -34197.3342 0.0000 0.0000 1687.9100 -87494.6586 310.1113 -87486.7964 -87487.9593 310.4783 -1.5055 -1.5055 55000000.0000 -1.9474 -1.9474 PRESSURE: 1444000 0.422289 -0.257257 -0.273393 -0.257257 -6.24144 0.421105 -0.273393 0.421105 -0.242543 GPRESSURE: 1444000 0.422289 -0.257257 -0.273393 -0.257257 -6.24144 0.421105 -0.273393 0.421105 -0.242543 PRESSAVG: 1444000 0.398502 -0.0212242 0.19108 -0.0212242 -4.70766 0.174281 0.19108 0.174281 0.0482329 GPRESSAVG: 1444000 0.398502 -0.0212242 0.19108 -0.0212242 -4.70766 0.174281 0.19108 0.174281 0.0482329 ENERGY: 1444000 2519.2098 700.3580 0.0000 0.0000 -58028.9394 -34408.9767 0.0000 0.0000 1705.6786 -87512.6696 313.3759 -87504.8575 -87505.2240 310.2186 -2.0206 -2.0206 55000000.0000 -1.4203 -1.4203 PRESSURE: 1445000 -2.36146 -0.753216 0.31624 -0.753216 -6.78297 -0.0530161 0.31624 -0.0530161 -2.59603 GPRESSURE: 1445000 -2.36146 -0.753216 0.31624 -0.753216 -6.78297 -0.0530161 0.31624 -0.0530161 -2.59603 PRESSAVG: 1445000 0.0919068 -0.118432 -0.0418907 -0.118432 -5.34113 0.146129 -0.0418907 0.146129 -0.125171 GPRESSAVG: 1445000 0.0919068 -0.118432 -0.0418907 -0.118432 -5.34113 0.146129 -0.0418907 0.146129 -0.125171 ENERGY: 1445000 2420.8718 674.3406 0.0000 0.0000 -57957.5391 -34353.8077 0.0000 0.0000 1678.2246 -87537.9099 308.3319 -87535.4535 -87517.8748 309.3143 -3.9135 -3.9135 55000000.0000 -1.7915 -1.7915 PRESSURE: 1446000 -1.08756 -0.107057 -0.301041 -0.107057 -5.91452 0.233056 -0.301041 0.233056 0.029231 GPRESSURE: 1446000 -1.08756 -0.107057 -0.301041 -0.107057 -5.91452 0.233056 -0.301041 0.233056 0.029231 PRESSAVG: 1446000 -0.372261 -0.0658942 -0.3089 -0.0658942 -5.46261 0.040386 -0.3089 0.040386 -0.420741 GPRESSAVG: 1446000 -0.372261 -0.0658942 -0.3089 -0.0658942 -5.46261 0.040386 -0.3089 0.040386 -0.420741 ENERGY: 1446000 2440.6003 684.5942 0.0000 0.0000 -57973.4802 -34372.1320 0.0000 0.0000 1685.7574 -87534.6604 309.7158 -87532.1583 -87510.9975 310.3048 -2.3243 -2.3243 55000000.0000 -2.0852 -2.0852 PRESSURE: 1447000 0.243578 -0.721567 -1.32276 -0.721567 -5.99622 -0.255322 -1.32276 -0.255322 -0.304282 GPRESSURE: 1447000 0.243578 -0.721567 -1.32276 -0.721567 -5.99622 -0.255322 -1.32276 -0.255322 -0.304282 PRESSAVG: 1447000 -0.31149 0.0496487 -0.00670435 0.0496487 -5.53997 0.172215 -0.00670435 0.172215 0.0872725 GPRESSAVG: 1447000 -0.31149 0.0496487 -0.00670435 0.0496487 -5.53997 0.172215 -0.00670435 0.172215 0.0872725 ENERGY: 1447000 2399.2029 679.9994 0.0000 0.0000 -58080.5592 -34166.6964 0.0000 0.0000 1726.1497 -87441.9036 317.1369 -87440.1474 -87419.9458 310.6855 -2.0190 -2.0190 55000000.0000 -1.9214 -1.9214 PRESSURE: 1448000 -0.429304 -0.461933 0.0979012 -0.461933 -5.83553 -0.324856 0.0979012 -0.324856 -0.231493 GPRESSURE: 1448000 -0.429304 -0.461933 0.0979012 -0.461933 -5.83553 -0.324856 0.0979012 -0.324856 -0.231493 PRESSAVG: 1448000 -0.935492 -0.0629602 -0.0309406 -0.0629602 -5.31411 -0.00461458 -0.0309406 -0.00461458 0.258086 GPRESSAVG: 1448000 -0.935492 -0.0629602 -0.0309406 -0.0629602 -5.31411 -0.00461458 -0.0309406 -0.00461458 0.258086 ENERGY: 1448000 2469.5593 657.2853 0.0000 0.0000 -58090.4105 -34197.8996 0.0000 0.0000 1690.4460 -87471.0195 310.5773 -87464.7319 -87460.9482 310.1488 -2.1654 -2.1654 55000000.0000 -1.9972 -1.9972 PRESSURE: 1449000 -2.58483 0.18055 -0.988205 0.18055 -6.55594 -0.0247459 -0.988205 -0.0247459 -1.32742 GPRESSURE: 1449000 -2.58483 0.18055 -0.988205 0.18055 -6.55594 -0.0247459 -0.988205 -0.0247459 -1.32742 PRESSAVG: 1449000 -1.13903 -0.00554508 -0.108202 -0.00554508 -6.11394 0.199829 -0.108202 0.199829 -0.219081 GPRESSAVG: 1449000 -1.13903 -0.00554508 -0.108202 -0.00554508 -6.11394 0.199829 -0.108202 0.199829 -0.219081 ENERGY: 1449000 2517.7660 686.9022 0.0000 0.0000 -58040.8297 -34344.1595 0.0000 0.0000 1698.8413 -87481.4797 312.1197 -87470.1587 -87486.0922 310.6724 -3.4894 -3.4894 55000000.0000 -2.4907 -2.4907 PRESSURE: 1450000 -0.637836 1.4993 -0.065554 1.4993 -5.5821 0.670695 -0.065554 0.670695 0.466197 GPRESSURE: 1450000 -0.637836 1.4993 -0.065554 1.4993 -5.5821 0.670695 -0.065554 0.670695 0.466197 PRESSAVG: 1450000 -0.670131 0.0935861 -0.0896679 0.0935861 -5.80516 0.245458 -0.0896679 0.245458 -0.10009 GPRESSAVG: 1450000 -0.670131 0.0935861 -0.0896679 0.0935861 -5.80516 0.245458 -0.0896679 0.245458 -0.10009 TIMING: 1450000 CPU: 17306.8, 0.0122318/step Wall: 17491.7, 0.0123694/step, 166.819 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1450000 2450.8542 669.5692 0.0000 0.0000 -58037.9894 -34335.9439 0.0000 0.0000 1695.5804 -87557.9296 311.5206 -87547.4177 -87556.7568 310.8998 -1.9179 -1.9179 55000000.0000 -2.1918 -2.1918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING COORDINATES TO DCD FILE AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1451000 -1.259 -0.148926 0.706117 -0.148926 -4.90897 -0.193728 0.706117 -0.193728 -0.781839 GPRESSURE: 1451000 -1.259 -0.148926 0.706117 -0.148926 -4.90897 -0.193728 0.706117 -0.193728 -0.781839 PRESSAVG: 1451000 -0.4485 0.113424 0.145858 0.113424 -5.22583 0.325159 0.145858 0.325159 0.341053 GPRESSAVG: 1451000 -0.4485 0.113424 0.145858 0.113424 -5.22583 0.325159 0.145858 0.325159 0.341053 ENERGY: 1451000 2488.7576 688.0075 0.0000 0.0000 -57960.2156 -34408.4881 0.0000 0.0000 1702.3448 -87489.5938 312.7634 -87485.4779 -87473.1469 309.3176 -2.3166 -2.3166 55000000.0000 -1.7778 -1.7778 PRESSURE: 1452000 0.1776 -0.0660229 0.682847 -0.0660229 -6.28171 -0.18796 0.682847 -0.18796 -0.761583 GPRESSURE: 1452000 0.1776 -0.0660229 0.682847 -0.0660229 -6.28171 -0.18796 0.682847 -0.18796 -0.761583 PRESSAVG: 1452000 0.135467 0.187342 0.424047 0.187342 -5.11905 0.392888 0.424047 0.392888 -0.357073 GPRESSAVG: 1452000 0.135467 0.187342 0.424047 0.187342 -5.11905 0.392888 0.424047 0.392888 -0.357073 ENERGY: 1452000 2447.7105 703.8297 0.0000 0.0000 -58120.5613 -34230.1079 0.0000 0.0000 1725.4915 -87473.6375 317.0160 -87469.6558 -87458.4314 309.2075 -2.2886 -2.2886 55000000.0000 -1.7802 -1.7802 PRESSURE: 1453000 -0.422762 -0.0648671 -0.15207 -0.0648671 -5.71892 -0.678046 -0.15207 -0.678046 -0.0618807 GPRESSURE: 1453000 -0.422762 -0.0648671 -0.15207 -0.0648671 -5.71892 -0.678046 -0.15207 -0.678046 -0.0618807 PRESSAVG: 1453000 -0.569389 0.198909 0.23119 0.198909 -5.83531 0.0798422 0.23119 0.0798422 -0.0905684 GPRESSAVG: 1453000 -0.569389 0.198909 0.23119 0.198909 -5.83531 0.0798422 0.23119 0.0798422 -0.0905684 ENERGY: 1453000 2458.5591 696.6494 0.0000 0.0000 -57989.3340 -34305.6372 0.0000 0.0000 1693.8932 -87445.8694 311.2106 -87440.9778 -87432.7423 309.4980 -2.0679 -2.0679 55000000.0000 -2.1651 -2.1651 PRESSURE: 1454000 0.181573 -0.400867 -0.272777 -0.400867 -6.12803 0.0840181 -0.272777 0.0840181 -1.45411 GPRESSURE: 1454000 0.181573 -0.400867 -0.272777 -0.400867 -6.12803 0.0840181 -0.272777 0.0840181 -1.45411 PRESSAVG: 1454000 -0.0697896 0.152126 -0.12004 0.152126 -5.45958 0.155764 -0.12004 0.155764 0.00990456 GPRESSAVG: 1454000 -0.0697896 0.152126 -0.12004 0.152126 -5.45958 0.155764 -0.12004 0.155764 0.00990456 ENERGY: 1454000 2474.9126 675.6204 0.0000 0.0000 -57973.9138 -34425.5407 0.0000 0.0000 1706.1786 -87542.7429 313.4677 -87538.1298 -87527.3401 309.8129 -2.4669 -2.4669 55000000.0000 -1.8398 -1.8398 PRESSURE: 1455000 1.43581 0.785929 0.281893 0.785929 -4.49253 0.535519 0.281893 0.535519 0.626158 GPRESSURE: 1455000 1.43581 0.785929 0.281893 0.785929 -4.49253 0.535519 0.281893 0.535519 0.626158 PRESSAVG: 1455000 0.0242412 0.348007 -0.250112 0.348007 -5.50656 -0.0891611 -0.250112 -0.0891611 -0.125986 GPRESSAVG: 1455000 0.0242412 0.348007 -0.250112 0.348007 -5.50656 -0.0891611 -0.250112 -0.0891611 -0.125986 ENERGY: 1455000 2518.9130 726.0373 0.0000 0.0000 -58206.3998 -34221.4758 0.0000 0.0000 1722.6819 -87460.2435 316.4998 -87452.5950 -87455.1308 310.4721 -0.8102 -0.8102 55000000.0000 -1.8694 -1.8694 PRESSURE: 1456000 1.21604 0.159518 0.0536584 0.159518 -5.64098 -0.114762 0.0536584 -0.114762 0.135567 GPRESSURE: 1456000 1.21604 0.159518 0.0536584 0.159518 -5.64098 -0.114762 0.0536584 -0.114762 0.135567 PRESSAVG: 1456000 0.576185 0.125854 -0.184305 0.125854 -5.31265 -0.140836 -0.184305 -0.140836 0.0396466 GPRESSAVG: 1456000 0.576185 0.125854 -0.184305 0.125854 -5.31265 -0.140836 -0.184305 -0.140836 0.0396466 ENERGY: 1456000 2485.7907 661.8326 0.0000 0.0000 -58095.0041 -34248.4832 0.0000 0.0000 1682.5111 -87513.3530 309.1194 -87508.1418 -87498.9282 310.3260 -1.4298 -1.4298 55000000.0000 -1.5656 -1.5656 PRESSURE: 1457000 0.368951 0.412204 -0.309035 0.412204 -5.20998 1.02408 -0.309035 1.02408 0.249633 GPRESSURE: 1457000 0.368951 0.412204 -0.309035 0.412204 -5.20998 1.02408 -0.309035 1.02408 0.249633 PRESSAVG: 1457000 0.540887 0.136913 0.138164 0.136913 -5.54365 -0.223555 0.138164 -0.223555 -0.0511645 GPRESSAVG: 1457000 0.540887 0.136913 0.138164 0.136913 -5.54365 -0.223555 0.138164 -0.223555 -0.0511645 ENERGY: 1457000 2499.0136 685.7965 0.0000 0.0000 -58071.4345 -34341.1666 0.0000 0.0000 1655.0594 -87572.7317 304.0759 -87568.4438 -87555.1732 310.1333 -1.5305 -1.5305 55000000.0000 -1.6846 -1.6846 PRESSURE: 1458000 -0.189642 -0.059523 0.772811 -0.059523 -4.77926 -0.193565 0.772811 -0.193565 -0.285968 GPRESSURE: 1458000 -0.189642 -0.059523 0.772811 -0.059523 -4.77926 -0.193565 0.772811 -0.193565 -0.285968 PRESSAVG: 1458000 0.258325 0.488029 0.592111 0.488029 -5.85098 0.212849 0.592111 0.212849 -0.369424 GPRESSAVG: 1458000 0.258325 0.488029 0.592111 0.488029 -5.85098 0.212849 0.592111 0.212849 -0.369424 ENERGY: 1458000 2436.3763 670.3550 0.0000 0.0000 -57988.3769 -34312.4644 0.0000 0.0000 1744.4968 -87449.6132 320.5077 -87444.4206 -87437.3862 310.1456 -1.7516 -1.7516 55000000.0000 -1.9874 -1.9874 PRESSURE: 1459000 0.0949601 -0.204372 0.396534 -0.204372 -6.65965 -0.582521 0.396534 -0.582521 0.0917984 GPRESSURE: 1459000 0.0949601 -0.204372 0.396534 -0.204372 -6.65965 -0.582521 0.396534 -0.582521 0.0917984 PRESSAVG: 1459000 0.595331 -0.0177165 0.255841 -0.0177165 -5.8869 0.201072 0.255841 0.201072 -0.144222 GPRESSAVG: 1459000 0.595331 -0.0177165 0.255841 -0.0177165 -5.8869 0.201072 0.255841 0.201072 -0.144222 ENERGY: 1459000 2502.3279 695.4631 0.0000 0.0000 -58009.8015 -34324.0354 0.0000 0.0000 1709.0619 -87426.9840 313.9975 -87423.8804 -87410.1500 309.6122 -2.1576 -2.1576 55000000.0000 -1.8119 -1.8119 PRESSURE: 1460000 0.342834 0.947261 -0.0713309 0.947261 -5.96855 -0.26199 -0.0713309 -0.26199 -0.0281937 GPRESSURE: 1460000 0.342834 0.947261 -0.0713309 0.947261 -5.96855 -0.26199 -0.0713309 -0.26199 -0.0281937 PRESSAVG: 1460000 0.333632 0.204714 0.202838 0.204714 -5.5497 -0.0053172 0.202838 -0.0053172 0.291617 GPRESSAVG: 1460000 0.333632 0.204714 0.202838 0.204714 -5.5497 -0.0053172 0.202838 -0.0053172 0.291617 TIMING: 1460000 CPU: 17429.2, 0.0122342/step Wall: 17615.1, 0.0123369/step, 166.345 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 2453.3169 681.1527 0.0000 0.0000 -57989.1542 -34389.2451 0.0000 0.0000 1597.7586 -87646.1711 293.5483 -87635.1467 -87645.6828 309.4574 -1.8846 -1.8846 55000000.0000 -1.6415 -1.6415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 WRITING COORDINATES TO DCD FILE AT STEP 1460000 WRITING COORDINATES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1461000 -0.569301 -0.089202 -0.529453 -0.089202 -6.05246 -0.154341 -0.529453 -0.154341 -0.961693 GPRESSURE: 1461000 -0.569301 -0.089202 -0.529453 -0.089202 -6.05246 -0.154341 -0.529453 -0.154341 -0.961693 PRESSAVG: 1461000 -0.0913794 0.0140363 -0.305964 0.0140363 -5.4542 0.095516 -0.305964 0.095516 0.653075 GPRESSAVG: 1461000 -0.0913794 0.0140363 -0.305964 0.0140363 -5.4542 0.095516 -0.305964 0.095516 0.653075 ENERGY: 1461000 2491.0704 704.8821 0.0000 0.0000 -57997.7503 -34385.8916 0.0000 0.0000 1701.5370 -87486.1523 312.6150 -87480.4268 -87475.8649 309.8222 -2.5278 -2.5278 55000000.0000 -1.6308 -1.6308 PRESSURE: 1462000 -1.69445 -0.413112 -0.442137 -0.413112 -6.34665 -0.849336 -0.442137 -0.849336 -1.17748 GPRESSURE: 1462000 -1.69445 -0.413112 -0.442137 -0.413112 -6.34665 -0.849336 -0.442137 -0.849336 -1.17748 PRESSAVG: 1462000 -0.513662 0.0183749 -0.192323 0.0183749 -6.10708 0.260522 -0.192323 0.260522 -0.41884 GPRESSAVG: 1462000 -0.513662 0.0183749 -0.192323 0.0183749 -6.10708 0.260522 -0.192323 0.260522 -0.41884 ENERGY: 1462000 2456.6920 694.4028 0.0000 0.0000 -57980.8617 -34378.0969 0.0000 0.0000 1650.2650 -87557.5989 303.1950 -87553.7612 -87538.3410 309.9824 -3.0729 -3.0729 55000000.0000 -2.3465 -2.3465 PRESSURE: 1463000 -0.139276 -0.264578 0.0892643 -0.264578 -5.88786 0.54378 0.0892643 0.54378 0.503487 GPRESSURE: 1463000 -0.139276 -0.264578 0.0892643 -0.264578 -5.88786 0.54378 0.0892643 0.54378 0.503487 PRESSAVG: 1463000 -0.796792 -0.157271 -0.0456169 -0.157271 -6.27185 0.303609 -0.0456169 0.303609 -0.305961 GPRESSAVG: 1463000 -0.796792 -0.157271 -0.0456169 -0.157271 -6.27185 0.303609 -0.0456169 0.303609 -0.305961 ENERGY: 1463000 2477.6089 665.3000 0.0000 0.0000 -58070.5963 -34293.9819 0.0000 0.0000 1658.5111 -87563.1582 304.7100 -87563.4580 -87532.5630 310.7802 -1.8412 -1.8412 55000000.0000 -2.4582 -2.4582 PRESSURE: 1464000 -0.296904 -0.0823124 0.791302 -0.0823124 -6.1727 -0.493459 0.791302 -0.493459 -0.214826 GPRESSURE: 1464000 -0.296904 -0.0823124 0.791302 -0.0823124 -6.1727 -0.493459 0.791302 -0.493459 -0.214826 PRESSAVG: 1464000 -0.838698 -0.333887 0.348149 -0.333887 -5.99901 -0.168135 0.348149 -0.168135 -0.490307 GPRESSAVG: 1464000 -0.838698 -0.333887 0.348149 -0.333887 -5.99901 -0.168135 0.348149 -0.168135 -0.490307 ENERGY: 1464000 2444.1741 690.6906 0.0000 0.0000 -58126.8915 -34214.6784 0.0000 0.0000 1639.9685 -87566.7367 301.3033 -87562.9880 -87547.0649 309.6743 -2.2281 -2.2281 55000000.0000 -2.4427 -2.4427 PRESSURE: 1465000 -1.62497 -0.351355 -0.170875 -0.351355 -7.07233 -0.82313 -0.170875 -0.82313 -2.33452 GPRESSURE: 1465000 -1.62497 -0.351355 -0.170875 -0.351355 -7.07233 -0.82313 -0.170875 -0.82313 -2.33452 PRESSAVG: 1465000 -0.990704 -0.169273 0.161271 -0.169273 -6.48452 -0.632292 0.161271 -0.632292 -0.531886 GPRESSAVG: 1465000 -0.990704 -0.169273 0.161271 -0.169273 -6.48452 -0.632292 0.161271 -0.632292 -0.531886 ENERGY: 1465000 2471.9069 666.6562 0.0000 0.0000 -57979.0736 -34342.2818 0.0000 0.0000 1706.6804 -87476.1120 313.5599 -87469.1845 -87466.8880 310.6124 -3.6773 -3.6773 55000000.0000 -2.6690 -2.6690 PRESSURE: 1466000 0.00755574 -0.055544 -0.214255 -0.055544 -5.29198 -0.366427 -0.214255 -0.366427 0.78375 GPRESSURE: 1466000 0.00755574 -0.055544 -0.214255 -0.055544 -5.29198 -0.366427 -0.214255 -0.366427 0.78375 PRESSAVG: 1466000 0.0615347 -0.299529 -0.0627118 -0.299529 -6.60221 -0.229621 -0.0627118 -0.229621 -0.197984 GPRESSAVG: 1466000 0.0615347 -0.299529 -0.0627118 -0.299529 -6.60221 -0.229621 -0.0627118 -0.229621 -0.197984 ENERGY: 1466000 2503.2477 698.1379 0.0000 0.0000 -58022.3902 -34357.2998 0.0000 0.0000 1757.8965 -87420.4079 322.9696 -87418.3782 -87402.4743 310.2861 -1.5002 -1.5002 55000000.0000 -2.2462 -2.2462 PRESSURE: 1467000 -0.585269 0.12547 -0.15721 0.12547 -6.10989 -0.0657271 -0.15721 -0.0657271 0.111574 GPRESSURE: 1467000 -0.585269 0.12547 -0.15721 0.12547 -6.10989 -0.0657271 -0.15721 -0.0657271 0.111574 PRESSAVG: 1467000 0.227797 0.389478 0.142462 0.389478 -6.09684 -0.169577 0.142462 -0.169577 -0.112752 GPRESSAVG: 1467000 0.227797 0.389478 0.142462 0.389478 -6.09684 -0.169577 0.142462 -0.169577 -0.112752 ENERGY: 1467000 2423.7660 702.2751 0.0000 0.0000 -58073.4432 -34204.6154 0.0000 0.0000 1744.0070 -87408.0104 320.4178 -87405.9241 -87387.0152 310.0361 -2.1945 -2.1945 55000000.0000 -1.9939 -1.9939 PRESSURE: 1468000 -0.719014 0.0649635 -0.616656 0.0649635 -5.52551 -0.339914 -0.616656 -0.339914 0.453461 GPRESSURE: 1468000 -0.719014 0.0649635 -0.616656 0.0649635 -5.52551 -0.339914 -0.616656 -0.339914 0.453461 PRESSAVG: 1468000 -0.488926 0.195628 -0.208098 0.195628 -6.29379 -0.159465 -0.208098 -0.159465 0.0785208 GPRESSAVG: 1468000 -0.488926 0.195628 -0.208098 0.195628 -6.29379 -0.159465 -0.208098 -0.159465 0.0785208 ENERGY: 1468000 2539.5184 670.0047 0.0000 0.0000 -58046.2085 -34334.5934 0.0000 0.0000 1706.4444 -87464.8344 313.5166 -87457.4007 -87457.7274 309.8981 -1.9304 -1.9304 55000000.0000 -2.2347 -2.2347 PRESSURE: 1469000 -0.119989 -0.333885 -0.955806 -0.333885 -5.66498 -0.110651 -0.955806 -0.110651 -0.320565 GPRESSURE: 1469000 -0.119989 -0.333885 -0.955806 -0.333885 -5.66498 -0.110651 -0.955806 -0.110651 -0.320565 PRESSAVG: 1469000 0.235505 -0.0705683 -0.484638 -0.0705683 -5.36299 -0.224779 -0.484638 -0.224779 0.472455 GPRESSAVG: 1469000 0.235505 -0.0705683 -0.484638 -0.0705683 -5.36299 -0.224779 -0.484638 -0.224779 0.472455 ENERGY: 1469000 2514.3472 680.1858 0.0000 0.0000 -58054.5672 -34281.6882 0.0000 0.0000 1649.7882 -87491.9341 303.1074 -87487.2128 -87476.6312 310.4093 -2.0352 -2.0352 55000000.0000 -1.5517 -1.5517 PRESSURE: 1470000 0.917633 -0.730077 0.0668117 -0.730077 -5.05385 0.0523894 0.0668117 0.0523894 -0.716729 GPRESSURE: 1470000 0.917633 -0.730077 0.0668117 -0.730077 -5.05385 0.0523894 0.0668117 0.0523894 -0.716729 PRESSAVG: 1470000 0.139122 -0.333229 -0.738858 -0.333229 -4.97624 -0.0504897 -0.738858 -0.0504897 0.00999656 GPRESSAVG: 1470000 0.139122 -0.333229 -0.738858 -0.333229 -4.97624 -0.0504897 -0.738858 -0.0504897 0.00999656 TIMING: 1470000 CPU: 17564.1, 0.0134965/step Wall: 17751.4, 0.0136324/step, 183.776 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 2514.7889 690.2580 0.0000 0.0000 -58136.4632 -34243.0318 0.0000 0.0000 1630.0136 -87544.4344 299.4743 -87541.4652 -87524.0761 310.2866 -1.6176 -1.6176 55000000.0000 -1.6090 -1.6090 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1470000 WRITING COORDINATES TO DCD FILE AT STEP 1470000 WRITING COORDINATES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1471000 0.328345 0.154284 -1.04984 0.154284 -5.91229 -0.629908 -1.04984 -0.629908 1.04712 GPRESSURE: 1471000 0.328345 0.154284 -1.04984 0.154284 -5.91229 -0.629908 -1.04984 -0.629908 1.04712 PRESSAVG: 1471000 0.537309 -0.367865 -0.329726 -0.367865 -5.17981 -0.221247 -0.329726 -0.221247 0.350781 GPRESSAVG: 1471000 0.537309 -0.367865 -0.329726 -0.367865 -5.17981 -0.221247 -0.329726 -0.221247 0.350781 ENERGY: 1471000 2443.4267 691.8293 0.0000 0.0000 -58108.7436 -34260.0790 0.0000 0.0000 1622.4416 -87611.1250 298.0832 -87591.8695 -87635.0423 310.5737 -1.5123 -1.5123 55000000.0000 -1.4306 -1.4306 PRESSURE: 1472000 0.482668 -0.767277 -0.454047 -0.767277 -5.56151 -0.0670873 -0.454047 -0.0670873 0.310025 GPRESSURE: 1472000 0.482668 -0.767277 -0.454047 -0.767277 -5.56151 -0.0670873 -0.454047 -0.0670873 0.310025 PRESSAVG: 1472000 -0.149435 -0.208909 -0.243525 -0.208909 -5.7928 -0.275644 -0.243525 -0.275644 0.597934 GPRESSAVG: 1472000 -0.149435 -0.208909 -0.243525 -0.208909 -5.7928 -0.275644 -0.243525 -0.275644 0.597934 ENERGY: 1472000 2427.7787 659.6536 0.0000 0.0000 -58097.3557 -34189.1803 0.0000 0.0000 1689.1361 -87509.9676 310.3366 -87504.3849 -87495.6946 309.9861 -1.5896 -1.5896 55000000.0000 -1.7814 -1.7814 PRESSURE: 1473000 0.016955 -0.169118 0.220936 -0.169118 -5.04564 0.241767 0.220936 0.241767 1.05715 GPRESSURE: 1473000 0.016955 -0.169118 0.220936 -0.169118 -5.04564 0.241767 0.220936 0.241767 1.05715 PRESSAVG: 1473000 -0.169238 -0.14763 -0.146884 -0.14763 -5.46552 0.13876 -0.146884 0.13876 0.0888484 GPRESSAVG: 1473000 -0.169238 -0.14763 -0.146884 -0.14763 -5.46552 0.13876 -0.146884 0.13876 0.0888484 ENERGY: 1473000 2481.0247 654.0840 0.0000 0.0000 -58065.2838 -34285.1721 0.0000 0.0000 1664.1357 -87551.2114 305.7434 -87549.4777 -87526.2230 310.2305 -1.3238 -1.3238 55000000.0000 -1.8486 -1.8486 PRESSURE: 1474000 -1.40743 0.172108 0.0467058 0.172108 -6.57426 -0.240655 0.0467058 -0.240655 -0.128594 GPRESSURE: 1474000 -1.40743 0.172108 0.0467058 0.172108 -6.57426 -0.240655 0.0467058 -0.240655 -0.128594 PRESSAVG: 1474000 -0.442002 -0.0540472 -0.0188 -0.0540472 -5.54262 -0.383009 -0.0188 -0.383009 0.003848 GPRESSAVG: 1474000 -0.442002 -0.0540472 -0.0188 -0.0540472 -5.54262 -0.383009 -0.0188 -0.383009 0.003848 ENERGY: 1474000 2421.3918 681.5086 0.0000 0.0000 -57961.8073 -34363.4962 0.0000 0.0000 1691.4380 -87530.9651 310.7595 -87518.2582 -87538.4999 309.9890 -2.7034 -2.7034 55000000.0000 -1.9936 -1.9936 PRESSURE: 1475000 0.231717 -1.22298 0.383905 -1.22298 -6.42343 -0.78459 0.383905 -0.78459 -0.846694 GPRESSURE: 1475000 0.231717 -1.22298 0.383905 -1.22298 -6.42343 -0.78459 0.383905 -0.78459 -0.846694 PRESSAVG: 1475000 -0.774553 -0.029025 -0.0664149 -0.029025 -6.49556 -0.364174 -0.0664149 -0.364174 -0.317728 GPRESSAVG: 1475000 -0.774553 -0.029025 -0.0664149 -0.029025 -6.49556 -0.364174 -0.0664149 -0.364174 -0.317728 ENERGY: 1475000 2429.3226 664.4950 0.0000 0.0000 -58072.0740 -34202.2774 0.0000 0.0000 1635.3773 -87545.1564 300.4598 -87537.1304 -87538.3230 309.7847 -2.3461 -2.3461 55000000.0000 -2.5293 -2.5293 PRESSURE: 1476000 0.544479 0.397497 0.422951 0.397497 -5.56978 -0.243068 0.422951 -0.243068 0.826822 GPRESSURE: 1476000 0.544479 0.397497 0.422951 0.397497 -5.56978 -0.243068 0.422951 -0.243068 0.826822 PRESSAVG: 1476000 -0.321766 -0.134154 0.0399951 -0.134154 -5.92217 -0.282922 0.0399951 -0.282922 0.17264 GPRESSAVG: 1476000 -0.321766 -0.134154 0.0399951 -0.134154 -5.92217 -0.282922 0.0399951 -0.282922 0.17264 ENERGY: 1476000 2413.1215 664.4002 0.0000 0.0000 -58080.1948 -34209.7170 0.0000 0.0000 1669.4885 -87542.9017 306.7268 -87535.6464 -87534.2371 309.9939 -1.3995 -1.3995 55000000.0000 -2.0238 -2.0238 PRESSURE: 1477000 -1.52897 -0.298677 0.088604 -0.298677 -5.45486 0.0858831 0.088604 0.0858831 -0.135849 GPRESSURE: 1477000 -1.52897 -0.298677 0.088604 -0.298677 -5.45486 0.0858831 0.088604 0.0858831 -0.135849 PRESSAVG: 1477000 -0.10441 0.38262 -0.18026 0.38262 -5.89373 -0.106503 -0.18026 -0.106503 -0.354166 GPRESSAVG: 1477000 -0.10441 0.38262 -0.18026 0.38262 -5.89373 -0.106503 -0.18026 -0.106503 -0.354166 ENERGY: 1477000 2435.3196 673.2487 0.0000 0.0000 -58038.7241 -34227.7383 0.0000 0.0000 1662.5732 -87495.3210 305.4563 -87483.5091 -87500.5438 310.0005 -2.3732 -2.3732 55000000.0000 -2.1174 -2.1174 PRESSURE: 1478000 -0.1344 -0.13533 0.68424 -0.13533 -5.67632 -0.171145 0.68424 -0.171145 -0.792202 GPRESSURE: 1478000 -0.1344 -0.13533 0.68424 -0.13533 -5.67632 -0.171145 0.68424 -0.171145 -0.792202 PRESSAVG: 1478000 -0.435569 0.0986969 0.0143692 0.0986969 -5.51215 0.0511335 0.0143692 0.0511335 -0.182539 GPRESSAVG: 1478000 -0.435569 0.0986969 0.0143692 0.0986969 -5.51215 0.0511335 0.0143692 0.0511335 -0.182539 ENERGY: 1478000 2454.5210 697.0119 0.0000 0.0000 -58108.6118 -34293.2074 0.0000 0.0000 1673.8543 -87576.4320 307.5289 -87559.0839 -87597.2963 309.5727 -2.2010 -2.2010 55000000.0000 -2.0434 -2.0434 PRESSURE: 1479000 -0.893165 0.144985 0.310174 0.144985 -7.3135 -0.270063 0.310174 -0.270063 -0.870055 GPRESSURE: 1479000 -0.893165 0.144985 0.310174 0.144985 -7.3135 -0.270063 0.310174 -0.270063 -0.870055 PRESSAVG: 1479000 -0.0812853 0.260203 0.192998 0.260203 -6.02896 -0.415379 0.192998 -0.415379 -0.209382 GPRESSAVG: 1479000 -0.0812853 0.260203 0.192998 0.260203 -6.02896 -0.415379 0.192998 -0.415379 -0.209382 ENERGY: 1479000 2502.1818 700.4053 0.0000 0.0000 -58054.6442 -34324.3969 0.0000 0.0000 1716.2286 -87460.2255 315.3142 -87462.4793 -87426.4535 310.4215 -3.0256 -3.0256 55000000.0000 -2.1065 -2.1065 PRESSURE: 1480000 -0.247306 0.322187 -0.228362 0.322187 -5.30783 -0.666701 -0.228362 -0.666701 0.974296 GPRESSURE: 1480000 -0.247306 0.322187 -0.228362 0.322187 -5.30783 -0.666701 -0.228362 -0.666701 0.974296 PRESSAVG: 1480000 -0.257866 -0.159588 0.0941008 -0.159588 -5.48039 -0.277012 0.0941008 -0.277012 0.248566 GPRESSAVG: 1480000 -0.257866 -0.159588 0.0941008 -0.159588 -5.48039 -0.277012 0.0941008 -0.277012 0.248566 TIMING: 1480000 CPU: 17698.9, 0.0134777/step Wall: 17887.5, 0.013611/step, 183.449 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 2429.2204 702.0704 0.0000 0.0000 -58047.8638 -34328.6896 0.0000 0.0000 1721.7919 -87523.4706 316.3363 -87515.9053 -87516.4346 309.1827 -1.5269 -1.5269 55000000.0000 -1.8299 -1.8299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 WRITING COORDINATES TO DCD FILE AT STEP 1480000 WRITING COORDINATES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1480000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1481000 0.343901 -0.257216 0.0238082 -0.257216 -6.44524 0.440277 0.0238082 0.440277 -0.313634 GPRESSURE: 1481000 0.343901 -0.257216 0.0238082 -0.257216 -6.44524 0.440277 0.0238082 0.440277 -0.313634 PRESSAVG: 1481000 0.424145 -0.0731195 0.427399 -0.0731195 -5.39921 -0.0373161 0.427399 -0.0373161 0.437711 GPRESSAVG: 1481000 0.424145 -0.0731195 0.427399 -0.0731195 -5.39921 -0.0373161 0.427399 -0.0373161 0.437711 ENERGY: 1481000 2428.2141 672.3004 0.0000 0.0000 -57997.6638 -34311.9659 0.0000 0.0000 1693.6420 -87515.4731 311.1645 -87502.0754 -87526.7001 309.5433 -2.1383 -2.1383 55000000.0000 -1.5125 -1.5125 PRESSURE: 1482000 0.380752 -0.212629 -0.424733 -0.212629 -3.94783 0.715718 -0.424733 0.715718 -0.175676 GPRESSURE: 1482000 0.380752 -0.212629 -0.424733 -0.212629 -3.94783 0.715718 -0.424733 0.715718 -0.175676 PRESSAVG: 1482000 0.129733 -0.0340691 -0.103473 -0.0340691 -5.77251 0.0542565 -0.103473 0.0542565 -0.0881966 GPRESSAVG: 1482000 0.129733 -0.0340691 -0.103473 -0.0340691 -5.77251 0.0542565 -0.103473 0.0542565 -0.0881966 ENERGY: 1482000 2416.3406 686.6161 0.0000 0.0000 -58058.6078 -34273.8735 0.0000 0.0000 1655.6788 -87573.8457 304.1897 -87567.0305 -87561.5022 310.6016 -1.2476 -1.2476 55000000.0000 -1.9103 -1.9103 PRESSURE: 1483000 0.0903946 0.577023 -0.179659 0.577023 -6.08133 -1.06766 -0.179659 -1.06766 -0.542647 GPRESSURE: 1483000 0.0903946 0.577023 -0.179659 0.577023 -6.08133 -1.06766 -0.179659 -1.06766 -0.542647 PRESSAVG: 1483000 -0.565014 0.34324 0.0851766 0.34324 -5.86567 -0.0734349 0.0851766 -0.0734349 -0.360322 GPRESSAVG: 1483000 -0.565014 0.34324 0.0851766 0.34324 -5.86567 -0.0734349 0.0851766 -0.0734349 -0.360322 ENERGY: 1483000 2457.8981 683.4882 0.0000 0.0000 -58114.0855 -34250.1131 0.0000 0.0000 1658.2336 -87564.5786 304.6590 -87554.5057 -87562.8252 309.1661 -2.1779 -2.1779 55000000.0000 -2.2637 -2.2637 PRESSURE: 1484000 -1.5613 -0.132755 0.22129 -0.132755 -6.68111 -0.127558 0.22129 -0.127558 -0.998047 GPRESSURE: 1484000 -1.5613 -0.132755 0.22129 -0.132755 -6.68111 -0.127558 0.22129 -0.127558 -0.998047 PRESSAVG: 1484000 -0.252796 0.492742 0.0859134 0.492742 -5.7982 -0.12609 0.0859134 -0.12609 0.0657149 GPRESSAVG: 1484000 -0.252796 0.492742 0.0859134 0.492742 -5.7982 -0.12609 0.0859134 -0.12609 0.0657149 ENERGY: 1484000 2505.8550 680.4357 0.0000 0.0000 -58033.1378 -34306.1385 0.0000 0.0000 1689.6080 -87463.3776 310.4233 -87457.8464 -87450.7652 310.7411 -3.0802 -3.0802 55000000.0000 -1.9951 -1.9951 PRESSURE: 1485000 -0.970068 0.461018 -0.308991 0.461018 -5.93008 0.168348 -0.308991 0.168348 0.597949 GPRESSURE: 1485000 -0.970068 0.461018 -0.308991 0.461018 -5.93008 0.168348 -0.308991 0.168348 0.597949 PRESSAVG: 1485000 -0.275756 0.447496 -0.314408 0.447496 -6.23243 0.399639 -0.314408 0.399639 0.246467 GPRESSAVG: 1485000 -0.275756 0.447496 -0.314408 0.447496 -6.23243 0.399639 -0.314408 0.399639 0.246467 ENERGY: 1485000 2441.6978 687.1172 0.0000 0.0000 -58025.6707 -34301.9717 0.0000 0.0000 1724.6382 -87474.1891 316.8592 -87468.3121 -87464.5398 310.2118 -2.1007 -2.1007 55000000.0000 -2.0872 -2.0872 PRESSURE: 1486000 -0.353575 0.872805 -0.142227 0.872805 -5.51158 1.23862 -0.142227 1.23862 -0.584131 GPRESSURE: 1486000 -0.353575 0.872805 -0.142227 0.872805 -5.51158 1.23862 -0.142227 1.23862 -0.584131 PRESSAVG: 1486000 -0.180222 0.570382 -0.169962 0.570382 -6.27826 0.399824 -0.169962 0.399824 0.0563605 GPRESSAVG: 1486000 -0.180222 0.570382 -0.169962 0.570382 -6.27826 0.399824 -0.169962 0.399824 0.0563605 ENERGY: 1486000 2464.4100 678.8006 0.0000 0.0000 -58120.4776 -34219.9504 0.0000 0.0000 1709.2899 -87487.9275 314.0394 -87476.1902 -87494.8365 309.7882 -2.1498 -2.1498 55000000.0000 -2.1340 -2.1340 PRESSURE: 1487000 -1.0452 0.956791 0.451601 0.956791 -6.48552 0.00246184 0.451601 0.00246184 0.630013 GPRESSURE: 1487000 -1.0452 0.956791 0.451601 0.956791 -6.48552 0.00246184 0.451601 0.00246184 0.630013 PRESSAVG: 1487000 -0.457663 0.271764 -0.179097 0.271764 -6.60186 -0.0643299 -0.179097 -0.0643299 0.00344895 GPRESSAVG: 1487000 -0.457663 0.271764 -0.179097 0.271764 -6.60186 -0.0643299 -0.179097 -0.0643299 0.00344895 ENERGY: 1487000 2454.9626 701.3921 0.0000 0.0000 -58004.8562 -34325.0954 0.0000 0.0000 1734.1466 -87439.4504 318.6062 -87438.9181 -87411.6579 310.0047 -2.3002 -2.3002 55000000.0000 -2.3520 -2.3520 PRESSURE: 1488000 0.305607 0.33048 0.494025 0.33048 -4.56213 0.254203 0.494025 0.254203 0.89367 GPRESSURE: 1488000 0.305607 0.33048 0.494025 0.33048 -4.56213 0.254203 0.494025 0.254203 0.89367 PRESSAVG: 1488000 -0.849675 0.179721 0.0246702 0.179721 -6.1383 0.225854 0.0246702 0.225854 -0.195249 GPRESSAVG: 1488000 -0.849675 0.179721 0.0246702 0.179721 -6.1383 0.225854 0.0246702 0.225854 -0.195249 ENERGY: 1488000 2389.4544 687.4805 0.0000 0.0000 -58040.9736 -34265.0301 0.0000 0.0000 1695.2263 -87533.8425 311.4555 -87521.6132 -87541.0604 310.2691 -1.1209 -1.1209 55000000.0000 -2.3944 -2.3944 PRESSURE: 1489000 -0.549528 -0.00808279 -0.0222176 -0.00808279 -6.17163 0.596498 -0.0222176 0.596498 -1.17077 GPRESSURE: 1489000 -0.549528 -0.00808279 -0.0222176 -0.00808279 -6.17163 0.596498 -0.0222176 0.596498 -1.17077 PRESSAVG: 1489000 -0.38232 0.127829 0.223196 0.127829 -5.42701 0.0796549 0.223196 0.0796549 0.244794 GPRESSAVG: 1489000 -0.38232 0.127829 0.223196 0.127829 -5.42701 0.0796549 0.223196 0.0796549 0.244794 ENERGY: 1489000 2463.9951 689.3250 0.0000 0.0000 -58026.3332 -34307.7739 0.0000 0.0000 1705.4404 -87475.3467 313.3321 -87465.7983 -87474.6628 309.8884 -2.6306 -2.6306 55000000.0000 -1.8548 -1.8548 PRESSURE: 1490000 -0.97535 0.001248 -0.159418 0.001248 -6.20933 0.313579 -0.159418 0.313579 0.497731 GPRESSURE: 1490000 -0.97535 0.001248 -0.159418 0.001248 -6.20933 0.313579 -0.159418 0.313579 0.497731 PRESSAVG: 1490000 -0.474684 0.232945 0.0606953 0.232945 -5.88428 0.0483428 0.0606953 0.0483428 -0.0247522 GPRESSAVG: 1490000 -0.474684 0.232945 0.0606953 0.232945 -5.88428 0.0483428 0.0606953 0.0483428 -0.0247522 TIMING: 1490000 CPU: 17833.8, 0.0134855/step Wall: 18023.8, 0.0136286/step, 183.649 hours remaining, 11604 kB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1490000 2456.5173 676.3583 0.0000 0.0000 -58119.0359 -34241.3685 0.0000 0.0000 1660.3916 -87567.1371 305.0555 -87567.2536 -87536.4512 309.2488 -2.2290 -2.2290 55000000.0000 -2.1279 -2.1279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING COORDINATES TO DCD FILE AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES